Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8176. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-cyclohe xadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13353 1.42109 -0.0001 C 1.28345 0.73085 -0.00007 C 1.2835 -0.73075 0.00012 C 0.13364 -1.42108 0.00001 H 0.11674 2.50973 -0.00032 H 2.2533 1.22365 -0.00022 H 2.25338 -1.22349 0.0003 H 0.11693 -2.50972 0.00003 C -1.21775 0.77147 0.00022 H -1.78349 1.13583 -0.88358 H -1.78276 1.13535 0.88468 C -1.2177 -0.77156 -0.00019 H -1.78281 -1.13552 -0.88455 H -1.78326 -1.13592 0.88372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 estimate D2E/DX2 ! ! R2 R(1,5) 1.0888 estimate D2E/DX2 ! ! R3 R(1,9) 1.4993 estimate D2E/DX2 ! ! R4 R(2,3) 1.4616 estimate D2E/DX2 ! ! R5 R(2,6) 1.0879 estimate D2E/DX2 ! ! R6 R(3,4) 1.3412 estimate D2E/DX2 ! ! R7 R(3,7) 1.0879 estimate D2E/DX2 ! ! R8 R(4,8) 1.0888 estimate D2E/DX2 ! ! R9 R(4,12) 1.4993 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.8576 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.3503 estimate D2E/DX2 ! ! A3 A(5,1,9) 114.7921 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9764 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.0895 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.9341 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9764 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.9343 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.0893 estimate D2E/DX2 ! ! A10 A(3,4,8) 121.8575 estimate D2E/DX2 ! ! A11 A(3,4,12) 123.3503 estimate D2E/DX2 ! ! A12 A(8,4,12) 114.7922 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.4651 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.4607 estimate D2E/DX2 ! ! A15 A(1,9,12) 115.6732 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4864 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1364 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1356 estimate D2E/DX2 ! ! A19 A(4,12,9) 115.6733 estimate D2E/DX2 ! ! A20 A(4,12,13) 108.4627 estimate D2E/DX2 ! ! A21 A(4,12,14) 108.4627 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1374 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1345 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4867 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9951 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.0017 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.008 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -179.9951 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -122.987 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 122.9182 estimate D2E/DX2 ! ! D7 D(2,1,9,12) -0.0322 estimate D2E/DX2 ! ! D8 D(5,1,9,10) 57.0159 estimate D2E/DX2 ! ! D9 D(5,1,9,11) -57.0789 estimate D2E/DX2 ! ! D10 D(5,1,9,12) 179.9708 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0121 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.9906 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -179.9848 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.0124 estimate D2E/DX2 ! ! D15 D(2,3,4,8) 179.9926 estimate D2E/DX2 ! ! D16 D(2,3,4,12) -0.0051 estimate D2E/DX2 ! ! D17 D(7,3,4,8) -0.0045 estimate D2E/DX2 ! ! D18 D(7,3,4,12) 179.9979 estimate D2E/DX2 ! ! D19 D(3,4,12,9) -0.0197 estimate D2E/DX2 ! ! D20 D(3,4,12,13) 122.9347 estimate D2E/DX2 ! ! D21 D(3,4,12,14) -122.9703 estimate D2E/DX2 ! ! D22 D(8,4,12,9) 179.9825 estimate D2E/DX2 ! ! D23 D(8,4,12,13) -57.063 estimate D2E/DX2 ! ! D24 D(8,4,12,14) 57.0319 estimate D2E/DX2 ! ! D25 D(1,9,12,4) 0.0362 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -122.5616 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 122.6315 estimate D2E/DX2 ! ! D28 D(10,9,12,4) 122.6361 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0384 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -114.7685 estimate D2E/DX2 ! ! D31 D(11,9,12,4) -122.5574 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 114.8449 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.038 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133528 1.421086 -0.000102 2 6 0 1.283445 0.730847 -0.000066 3 6 0 1.283498 -0.730754 0.000118 4 6 0 0.133635 -1.421075 0.000012 5 1 0 0.116744 2.509733 -0.000317 6 1 0 2.253297 1.223652 -0.000222 7 1 0 2.253384 -1.223491 0.000296 8 1 0 0.116932 -2.509721 0.000026 9 6 0 -1.217753 0.771473 0.000215 10 1 0 -1.783485 1.135825 -0.883581 11 1 0 -1.782758 1.135354 0.884683 12 6 0 -1.217695 -0.771561 -0.000186 13 1 0 -1.782806 -1.135516 -0.884547 14 1 0 -1.783261 -1.135923 0.883720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439846 1.461601 0.000000 4 C 2.842161 2.439842 1.341167 0.000000 5 H 1.088776 2.127352 3.444136 3.930844 0.000000 6 H 2.128944 1.087874 2.181791 3.389329 2.493765 7 H 3.389333 2.181793 1.087873 2.128938 4.301417 8 H 3.930842 3.444130 2.127346 1.088774 5.019454 9 C 1.499319 2.501528 2.917695 2.575561 2.191445 10 H 2.129988 3.217245 3.697489 3.315693 2.505723 11 H 2.129939 3.216832 3.696855 3.315197 2.506043 12 C 2.575559 2.917693 2.501526 1.499320 3.542262 13 H 3.315236 3.696960 3.216937 2.129961 4.204521 14 H 3.315647 3.697377 3.217130 2.129963 4.205038 6 7 8 9 10 6 H 0.000000 7 H 2.447143 0.000000 8 H 4.301410 2.493755 0.000000 9 C 3.500379 4.003583 3.542262 0.000000 10 H 4.133237 4.758563 4.205039 1.110811 0.000000 11 H 4.132867 4.757808 4.204523 1.110821 1.768264 12 C 4.003581 3.500376 2.191445 1.543034 2.176839 13 H 4.757923 4.132979 2.505976 2.176855 2.271341 14 H 4.758440 4.133111 2.505787 2.176819 2.878227 11 12 13 14 11 H 0.000000 12 C 2.176836 0.000000 13 H 2.878719 1.110814 0.000000 14 H 2.271277 1.110817 1.768267 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133531 1.421086 -0.000102 2 6 0 1.283447 0.730844 -0.000066 3 6 0 1.283497 -0.730757 0.000118 4 6 0 0.133632 -1.421075 0.000012 5 1 0 0.116749 2.509733 -0.000317 6 1 0 2.253300 1.223647 -0.000222 7 1 0 2.253382 -1.223496 0.000296 8 1 0 0.116927 -2.509721 0.000026 9 6 0 -1.217751 0.771475 0.000215 10 1 0 -1.783483 1.135828 -0.883581 11 1 0 -1.782756 1.135357 0.884683 12 6 0 -1.217696 -0.771559 -0.000186 13 1 0 -1.782808 -1.135513 -0.884547 14 1 0 -1.783263 -1.135920 0.883720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723127 4.9687350 2.5911003 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7465408478 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414662145 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18727 -10.18708 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82842 -0.73703 -0.73612 -0.61346 Alpha occ. eigenvalues -- -0.58556 -0.49859 -0.46648 -0.45177 -0.42140 Alpha occ. eigenvalues -- -0.40734 -0.38157 -0.36047 -0.32740 -0.31552 Alpha occ. eigenvalues -- -0.30258 -0.19966 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10742 0.12553 0.12816 Alpha virt. eigenvalues -- 0.14601 0.16956 0.17166 0.19619 0.22988 Alpha virt. eigenvalues -- 0.23840 0.25387 0.27469 0.34750 0.45794 Alpha virt. eigenvalues -- 0.48645 0.52137 0.54064 0.54143 0.58380 Alpha virt. eigenvalues -- 0.59354 0.61488 0.63669 0.63740 0.64440 Alpha virt. eigenvalues -- 0.66771 0.68817 0.70429 0.70968 0.77006 Alpha virt. eigenvalues -- 0.83919 0.85188 0.85845 0.87685 0.87865 Alpha virt. eigenvalues -- 0.91419 0.91925 0.93717 0.93951 0.94539 Alpha virt. eigenvalues -- 0.97267 1.06365 1.12699 1.18845 1.20890 Alpha virt. eigenvalues -- 1.27108 1.33532 1.46673 1.48196 1.50693 Alpha virt. eigenvalues -- 1.51577 1.69781 1.71487 1.83427 1.84277 Alpha virt. eigenvalues -- 1.89268 1.89697 1.90808 1.99841 2.01008 Alpha virt. eigenvalues -- 2.02178 2.12404 2.16218 2.19623 2.21941 Alpha virt. eigenvalues -- 2.23210 2.33590 2.35584 2.43097 2.49061 Alpha virt. eigenvalues -- 2.55447 2.59687 2.64352 2.66744 2.69596 Alpha virt. eigenvalues -- 2.73211 2.98697 3.23299 4.08400 4.16657 Alpha virt. eigenvalues -- 4.17499 4.34742 4.40408 4.67654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898795 0.676750 -0.030291 -0.030848 0.360692 -0.050670 2 C 0.676750 4.828297 0.418370 -0.030291 -0.036448 0.362357 3 C -0.030291 0.418370 4.828293 0.676752 0.005688 -0.049925 4 C -0.030848 -0.030291 0.676752 4.898792 0.000072 0.006529 5 H 0.360692 -0.036448 0.005688 0.000072 0.609762 -0.008058 6 H -0.050670 0.362357 -0.049925 0.006529 -0.008058 0.619393 7 H 0.006529 -0.049925 0.362357 -0.050670 -0.000159 -0.006465 8 H 0.000072 0.005688 -0.036448 0.360692 0.000009 -0.000159 9 C 0.372970 -0.022874 -0.032930 -0.028190 -0.056655 0.006558 10 H -0.034332 -0.001657 0.001463 0.001832 -0.000777 -0.000172 11 H -0.034348 -0.001671 0.001466 0.001828 -0.000768 -0.000172 12 C -0.028190 -0.032930 -0.022874 0.372970 0.004690 -0.000128 13 H 0.001828 0.001466 -0.001667 -0.034344 -0.000147 0.000013 14 H 0.001832 0.001464 -0.001661 -0.034336 -0.000147 0.000013 7 8 9 10 11 12 1 C 0.006529 0.000072 0.372970 -0.034332 -0.034348 -0.028190 2 C -0.049925 0.005688 -0.022874 -0.001657 -0.001671 -0.032930 3 C 0.362357 -0.036448 -0.032930 0.001463 0.001466 -0.022874 4 C -0.050670 0.360692 -0.028190 0.001832 0.001828 0.372970 5 H -0.000159 0.000009 -0.056655 -0.000777 -0.000768 0.004690 6 H -0.006465 -0.000159 0.006558 -0.000172 -0.000172 -0.000128 7 H 0.619394 -0.008058 -0.000128 0.000013 0.000013 0.006558 8 H -0.008058 0.609763 0.004690 -0.000147 -0.000147 -0.056655 9 C -0.000128 0.004690 5.057051 0.366067 0.366066 0.338828 10 H 0.000013 -0.000147 0.366067 0.602026 -0.039946 -0.032459 11 H 0.000013 -0.000147 0.366066 -0.039946 0.602038 -0.032465 12 C 0.006558 -0.056655 0.338828 -0.032459 -0.032465 5.057051 13 H -0.000172 -0.000769 -0.032463 -0.013127 0.004839 0.366061 14 H -0.000172 -0.000775 -0.032461 0.004833 -0.013129 0.366072 13 14 1 C 0.001828 0.001832 2 C 0.001466 0.001464 3 C -0.001667 -0.001661 4 C -0.034344 -0.034336 5 H -0.000147 -0.000147 6 H 0.000013 0.000013 7 H -0.000172 -0.000172 8 H -0.000769 -0.000775 9 C -0.032463 -0.032461 10 H -0.013127 0.004833 11 H 0.004839 -0.013129 12 C 0.366061 0.366072 13 H 0.602037 -0.039945 14 H -0.039945 0.602027 Mulliken charges: 1 1 C -0.110787 2 C -0.118594 3 C -0.118593 4 C -0.110787 5 H 0.122246 6 H 0.120885 7 H 0.120885 8 H 0.122246 9 C -0.306530 10 H 0.146382 11 H 0.146396 12 C -0.306529 13 H 0.146392 14 H 0.146387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011459 2 C 0.002291 3 C 0.002292 4 C 0.011459 9 C -0.013751 12 C -0.013751 Electronic spatial extent (au): = 516.7347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5307 Y= 0.0000 Z= 0.0000 Tot= 0.5307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1419 YY= -34.7873 ZZ= -38.4802 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6612 YY= 1.0158 ZZ= -2.6771 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8843 YYY= -0.0001 ZZZ= 0.0004 XYY= -0.3468 XXY= 0.0002 XXZ= 0.0001 XZZ= -3.8293 YZZ= -0.0002 YYZ= -0.0010 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5685 YYYY= -304.8826 ZZZZ= -53.5361 XXXY= 0.0002 XXXZ= 0.0013 YYYX= -0.0005 YYYZ= -0.0043 ZZZX= -0.0004 ZZZY= 0.0022 XXYY= -106.9396 XXZZ= -64.0742 YYZZ= -66.4536 XXYZ= -0.0041 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177465408478D+02 E-N=-9.752914520729D+02 KE= 2.310806639191D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004482067 0.004953605 -0.000007080 2 6 -0.001180239 0.002882888 -0.000001664 3 6 -0.001176894 -0.002880752 0.000001413 4 6 0.004478320 -0.004953608 0.000005749 5 1 0.003627900 0.000234456 0.000002478 6 1 -0.001839787 0.002947459 -0.000000303 7 1 -0.001839006 -0.002947319 -0.000002436 8 1 0.003627596 -0.000235730 0.000002324 9 6 -0.010721119 0.005890014 0.000012104 10 1 0.002817776 0.000040688 0.006762122 11 1 0.002813210 0.000045135 -0.006763798 12 6 -0.010719932 -0.005891172 -0.000004094 13 1 0.002813548 -0.000044590 0.006759720 14 1 0.002816560 -0.000041074 -0.006766533 ------------------------------------------------------------------- Cartesian Forces: Max 0.010721119 RMS 0.004003286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010953660 RMS 0.002909704 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326278 trying DSYEV. Eigenvalues --- 0.00445 0.01280 0.01469 0.01679 0.02035 Eigenvalues --- 0.02043 0.02381 0.03476 0.03526 0.05371 Eigenvalues --- 0.05659 0.09921 0.09930 0.10068 0.12546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21969 Eigenvalues --- 0.21995 0.22000 0.27829 0.31396 0.32197 Eigenvalues --- 0.32513 0.32514 0.32514 0.32514 0.34954 Eigenvalues --- 0.34955 0.35059 0.35060 0.35989 0.54233 Eigenvalues --- 0.55981 RFO step: Lambda=-2.46913027D-03 EMin= 4.45448551D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985309 RMS(Int)= 0.00018734 Iteration 2 RMS(Cart)= 0.00018006 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 -0.00248 0.00000 -0.00432 -0.00431 2.53013 R2 2.05749 0.00018 0.00000 0.00051 0.00051 2.05800 R3 2.83330 0.00674 0.00000 0.02059 0.02059 2.85389 R4 2.76203 0.00604 0.00000 0.01639 0.01639 2.77842 R5 2.05578 -0.00030 0.00000 -0.00086 -0.00086 2.05492 R6 2.53444 -0.00248 0.00000 -0.00431 -0.00430 2.53013 R7 2.05578 -0.00030 0.00000 -0.00086 -0.00086 2.05492 R8 2.05748 0.00018 0.00000 0.00051 0.00051 2.05800 R9 2.83330 0.00674 0.00000 0.02059 0.02059 2.85389 R10 2.09913 -0.00680 0.00000 -0.02076 -0.02076 2.07837 R11 2.09915 -0.00680 0.00000 -0.02076 -0.02076 2.07839 R12 2.91591 0.01095 0.00000 0.03835 0.03834 2.95426 R13 2.09913 -0.00680 0.00000 -0.02075 -0.02075 2.07838 R14 2.09914 -0.00680 0.00000 -0.02077 -0.02077 2.07837 A1 2.12682 -0.00320 0.00000 -0.02001 -0.02001 2.10681 A2 2.15287 -0.00107 0.00000 -0.00596 -0.00597 2.14690 A3 2.00350 0.00427 0.00000 0.02597 0.02597 2.02948 A4 2.11144 0.00198 0.00000 0.00790 0.00791 2.11935 A5 2.13086 -0.00455 0.00000 -0.02585 -0.02585 2.10501 A6 2.04089 0.00257 0.00000 0.01795 0.01794 2.05883 A7 2.11144 0.00198 0.00000 0.00790 0.00791 2.11935 A8 2.04089 0.00257 0.00000 0.01794 0.01794 2.05883 A9 2.13086 -0.00455 0.00000 -0.02585 -0.02585 2.10501 A10 2.12682 -0.00320 0.00000 -0.02001 -0.02001 2.10681 A11 2.15287 -0.00107 0.00000 -0.00596 -0.00597 2.14690 A12 2.00350 0.00427 0.00000 0.02597 0.02597 2.02947 A13 1.89307 -0.00057 0.00000 -0.00558 -0.00562 1.88746 A14 1.89300 -0.00057 0.00000 -0.00556 -0.00560 1.88740 A15 2.01888 -0.00092 0.00000 -0.00194 -0.00194 2.01694 A16 1.84109 -0.00166 0.00000 -0.02165 -0.02179 1.81929 A17 1.90479 0.00180 0.00000 0.01619 0.01619 1.92098 A18 1.90477 0.00180 0.00000 0.01622 0.01621 1.92099 A19 2.01888 -0.00092 0.00000 -0.00194 -0.00194 2.01694 A20 1.89303 -0.00057 0.00000 -0.00557 -0.00561 1.88742 A21 1.89303 -0.00057 0.00000 -0.00556 -0.00560 1.88743 A22 1.90481 0.00180 0.00000 0.01621 0.01620 1.92101 A23 1.90476 0.00180 0.00000 0.01621 0.01620 1.92096 A24 1.84109 -0.00167 0.00000 -0.02166 -0.02180 1.81929 D1 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14157 D2 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D3 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D4 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14149 D5 -2.14653 -0.00127 0.00000 -0.01562 -0.01558 -2.16211 D6 2.14533 0.00127 0.00000 0.01552 0.01548 2.16080 D7 -0.00056 0.00000 0.00000 -0.00007 -0.00007 -0.00064 D8 0.99512 -0.00127 0.00000 -0.01556 -0.01551 0.97961 D9 -0.99621 0.00127 0.00000 0.01559 0.01554 -0.98067 D10 3.14108 0.00000 0.00000 -0.00001 -0.00001 3.14108 D11 0.00021 0.00000 0.00000 0.00005 0.00005 0.00026 D12 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14141 D13 -3.14133 0.00000 0.00000 -0.00001 -0.00001 -3.14134 D14 0.00022 0.00000 0.00000 -0.00004 -0.00004 0.00017 D15 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D16 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D17 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D18 3.14156 0.00000 0.00000 0.00011 0.00010 -3.14153 D19 -0.00034 0.00000 0.00000 -0.00018 -0.00018 -0.00053 D20 2.14562 0.00127 0.00000 0.01539 0.01534 2.16096 D21 -2.14624 -0.00127 0.00000 -0.01576 -0.01571 -2.16195 D22 3.14129 0.00000 0.00000 -0.00010 -0.00010 3.14119 D23 -0.99594 0.00127 0.00000 0.01547 0.01542 -0.98051 D24 0.99540 -0.00127 0.00000 -0.01568 -0.01563 0.97976 D25 0.00063 0.00000 0.00000 0.00018 0.00018 0.00081 D26 -2.13910 -0.00001 0.00000 -0.00390 -0.00389 -2.14299 D27 2.14032 0.00001 0.00000 0.00427 0.00425 2.14458 D28 2.14040 0.00001 0.00000 0.00424 0.00422 2.14463 D29 0.00067 0.00000 0.00000 0.00016 0.00016 0.00083 D30 -2.00309 0.00003 0.00000 0.00833 0.00830 -1.99479 D31 -2.13903 -0.00001 0.00000 -0.00393 -0.00392 -2.14295 D32 2.00442 -0.00002 0.00000 -0.00801 -0.00798 1.99644 D33 0.00066 0.00000 0.00000 0.00016 0.00016 0.00082 Item Value Threshold Converged? Maximum Force 0.010954 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.061928 0.001800 NO RMS Displacement 0.019822 0.001200 NO Predicted change in Energy=-1.249581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135901 1.433306 -0.000131 2 6 0 1.278376 0.735185 -0.000126 3 6 0 1.278430 -0.735090 0.000141 4 6 0 0.136007 -1.433296 0.000087 5 1 0 0.149515 2.522266 -0.000306 6 1 0 2.238826 1.245098 -0.000314 7 1 0 2.238918 -1.244932 0.000305 8 1 0 0.149700 -2.522255 0.000154 9 6 0 -1.226469 0.781617 0.000259 10 1 0 -1.786967 1.159176 -0.867442 11 1 0 -1.786162 1.158657 0.868717 12 6 0 -1.226412 -0.781707 -0.000223 13 1 0 -1.786163 -1.158809 -0.868616 14 1 0 -1.786795 -1.159287 0.867544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338888 0.000000 3 C 2.450983 1.470276 0.000000 4 C 2.866603 2.450984 1.338889 0.000000 5 H 1.089045 2.113761 3.447437 3.955585 0.000000 6 H 2.111330 1.087417 2.200797 3.405238 2.448750 7 H 3.405237 2.200797 1.087417 2.111330 4.307829 8 H 3.955585 3.447438 2.113762 1.089045 5.044521 9 C 1.510216 2.505275 2.928297 2.600419 2.218827 10 H 2.127157 3.213772 3.706427 3.342356 2.521884 11 H 2.127124 3.213349 3.705729 3.341777 2.522197 12 C 2.600420 2.928298 2.505276 1.510216 3.579024 13 H 3.341805 3.705791 3.213410 2.127140 4.248661 14 H 3.342329 3.706366 3.213710 2.127141 4.249270 6 7 8 9 10 6 H 0.000000 7 H 2.490031 0.000000 8 H 4.307830 2.448752 0.000000 9 C 3.496153 4.014450 3.579024 0.000000 10 H 4.119017 4.768697 4.249275 1.099824 0.000000 11 H 4.118642 4.767877 4.248656 1.099834 1.736160 12 C 4.014451 3.496153 2.218826 1.563325 2.198481 13 H 4.767940 4.118703 2.522164 2.198511 2.317985 14 H 4.768634 4.118956 2.521916 2.198467 2.895764 11 12 13 14 11 H 0.000000 12 C 2.198497 0.000000 13 H 2.896372 1.099833 0.000000 14 H 2.317945 1.099825 1.736160 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138569 1.433299 -0.000132 2 6 0 1.281008 0.735119 -0.000128 3 6 0 1.280986 -0.735157 0.000139 4 6 0 0.138526 -1.433304 0.000085 5 1 0 0.152240 2.522258 -0.000308 6 1 0 2.241484 1.244982 -0.000315 7 1 0 2.241447 -1.245048 0.000303 8 1 0 0.152163 -2.522263 0.000152 9 6 0 -1.223835 0.781680 0.000257 10 1 0 -1.784313 1.159268 -0.867444 11 1 0 -1.783508 1.158749 0.868715 12 6 0 -1.223859 -0.781644 -0.000225 13 1 0 -1.783629 -1.158716 -0.868617 14 1 0 -1.784261 -1.159195 0.867543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870130 4.9662022 2.5650239 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0008379491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000002 0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415832168 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000565148 -0.000279860 -0.000002181 2 6 0.000870253 -0.002036666 0.000001788 3 6 0.000869994 0.002036359 -0.000003095 4 6 -0.000565064 0.000280094 0.000000943 5 1 0.000570609 -0.000270958 -0.000000202 6 1 -0.000128333 0.000475424 -0.000000472 7 1 -0.000128365 -0.000475451 0.000000140 8 1 0.000570729 0.000271052 0.000002617 9 6 -0.000873274 -0.000310063 0.000002565 10 1 0.000061339 -0.000823736 -0.000217932 11 1 0.000064514 -0.000823939 0.000218678 12 6 -0.000872784 0.000310107 0.000000339 13 1 0.000065106 0.000824324 -0.000219905 14 1 0.000060423 0.000823314 0.000216716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036666 RMS 0.000627270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221845 RMS 0.000497717 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.25D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4123D-01 Trust test= 9.36D-01 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01283 0.01449 0.01654 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05671 0.09993 0.10119 0.10658 0.12560 Eigenvalues --- 0.14622 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22151 0.29358 0.30923 0.31409 Eigenvalues --- 0.32513 0.32514 0.32514 0.32576 0.34955 Eigenvalues --- 0.34965 0.35060 0.35064 0.37553 0.54290 Eigenvalues --- 0.56194 RFO step: Lambda=-7.97401005D-05 EMin= 4.44195212D-03 Quartic linear search produced a step of -0.04662. Iteration 1 RMS(Cart)= 0.00400396 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53013 0.00048 0.00020 0.00042 0.00062 2.53075 R2 2.05800 -0.00026 -0.00002 -0.00068 -0.00070 2.05729 R3 2.85389 0.00056 -0.00096 0.00335 0.00239 2.85628 R4 2.77842 -0.00185 -0.00076 -0.00365 -0.00442 2.77400 R5 2.05492 0.00011 0.00004 0.00023 0.00027 2.05519 R6 2.53013 0.00048 0.00020 0.00042 0.00062 2.53075 R7 2.05492 0.00011 0.00004 0.00023 0.00027 2.05519 R8 2.05800 -0.00026 -0.00002 -0.00068 -0.00070 2.05729 R9 2.85389 0.00056 -0.00096 0.00335 0.00239 2.85628 R10 2.07837 -0.00014 0.00097 -0.00206 -0.00109 2.07728 R11 2.07839 -0.00014 0.00097 -0.00206 -0.00109 2.07730 R12 2.95426 -0.00222 -0.00179 -0.00426 -0.00605 2.94820 R13 2.07838 -0.00014 0.00097 -0.00206 -0.00109 2.07729 R14 2.07837 -0.00014 0.00097 -0.00206 -0.00109 2.07728 A1 2.10681 -0.00090 0.00093 -0.00657 -0.00564 2.10117 A2 2.14690 0.00062 0.00028 0.00247 0.00275 2.14965 A3 2.02948 0.00028 -0.00121 0.00410 0.00289 2.03236 A4 2.11935 -0.00038 -0.00037 -0.00115 -0.00152 2.11783 A5 2.10501 -0.00030 0.00121 -0.00409 -0.00289 2.10212 A6 2.05883 0.00068 -0.00084 0.00524 0.00441 2.06323 A7 2.11935 -0.00038 -0.00037 -0.00115 -0.00152 2.11783 A8 2.05883 0.00068 -0.00084 0.00524 0.00441 2.06323 A9 2.10501 -0.00030 0.00121 -0.00409 -0.00289 2.10212 A10 2.10681 -0.00090 0.00093 -0.00657 -0.00564 2.10117 A11 2.14690 0.00062 0.00028 0.00247 0.00275 2.14965 A12 2.02947 0.00028 -0.00121 0.00410 0.00289 2.03236 A13 1.88746 0.00047 0.00026 0.00314 0.00340 1.89086 A14 1.88740 0.00047 0.00026 0.00314 0.00340 1.89080 A15 2.01694 -0.00024 0.00009 -0.00132 -0.00123 2.01571 A16 1.81929 0.00038 0.00102 0.00356 0.00456 1.82385 A17 1.92098 -0.00050 -0.00075 -0.00392 -0.00467 1.91630 A18 1.92099 -0.00050 -0.00076 -0.00390 -0.00465 1.91633 A19 2.01694 -0.00024 0.00009 -0.00132 -0.00123 2.01571 A20 1.88742 0.00047 0.00026 0.00313 0.00338 1.89081 A21 1.88743 0.00047 0.00026 0.00316 0.00341 1.89085 A22 1.92101 -0.00050 -0.00076 -0.00391 -0.00466 1.91634 A23 1.92096 -0.00050 -0.00076 -0.00391 -0.00466 1.91629 A24 1.81929 0.00038 0.00102 0.00356 0.00456 1.82385 D1 3.14157 0.00000 0.00001 -0.00005 -0.00005 3.14152 D2 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D3 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00010 D4 -3.14149 0.00000 0.00000 0.00003 0.00003 -3.14146 D5 -2.16211 0.00045 0.00073 0.00346 0.00420 -2.15791 D6 2.16080 -0.00045 -0.00072 -0.00374 -0.00447 2.15634 D7 -0.00064 0.00000 0.00000 -0.00015 -0.00014 -0.00078 D8 0.97961 0.00045 0.00072 0.00351 0.00424 0.98385 D9 -0.98067 -0.00045 -0.00072 -0.00369 -0.00442 -0.98509 D10 3.14108 0.00000 0.00000 -0.00010 -0.00010 3.14097 D11 0.00026 0.00000 0.00000 0.00006 0.00006 0.00032 D12 -3.14141 0.00000 0.00000 0.00007 0.00007 -3.14134 D13 -3.14134 0.00000 0.00000 0.00003 0.00003 -3.14131 D14 0.00017 0.00000 0.00000 0.00004 0.00004 0.00021 D15 3.14145 0.00000 0.00000 0.00002 0.00002 3.14147 D16 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D17 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D18 -3.14153 0.00000 0.00000 0.00005 0.00004 -3.14148 D19 -0.00053 0.00000 0.00001 -0.00021 -0.00020 -0.00073 D20 2.16096 -0.00045 -0.00072 -0.00382 -0.00454 2.15641 D21 -2.16195 0.00045 0.00073 0.00338 0.00412 -2.15783 D22 3.14119 0.00000 0.00000 -0.00017 -0.00016 3.14102 D23 -0.98051 -0.00045 -0.00072 -0.00378 -0.00451 -0.98502 D24 0.97976 0.00045 0.00073 0.00342 0.00416 0.98392 D25 0.00081 0.00000 -0.00001 0.00024 0.00023 0.00104 D26 -2.14299 -0.00005 0.00018 0.00019 0.00038 -2.14262 D27 2.14458 0.00005 -0.00020 0.00033 0.00013 2.14471 D28 2.14463 0.00005 -0.00020 0.00030 0.00010 2.14473 D29 0.00083 0.00000 -0.00001 0.00025 0.00025 0.00107 D30 -1.99479 0.00011 -0.00039 0.00039 0.00000 -1.99479 D31 -2.14295 -0.00005 0.00018 0.00017 0.00035 -2.14260 D32 1.99644 -0.00011 0.00037 0.00012 0.00050 1.99693 D33 0.00082 0.00000 -0.00001 0.00026 0.00025 0.00107 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.012625 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-4.267414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136172 1.430574 -0.000176 2 6 0 1.279983 0.734016 -0.000187 3 6 0 1.280037 -0.733922 0.000169 4 6 0 0.136277 -1.430564 0.000152 5 1 0 0.154265 2.519096 -0.000374 6 1 0 2.238303 1.248223 -0.000428 7 1 0 2.238395 -1.248058 0.000382 8 1 0 0.154450 -2.519085 0.000301 9 6 0 -1.228140 0.780016 0.000318 10 1 0 -1.789278 1.152613 -0.868384 11 1 0 -1.788284 1.151985 0.869941 12 6 0 -1.228083 -0.780106 -0.000276 13 1 0 -1.788257 -1.152127 -0.869857 14 1 0 -1.789136 -1.152733 0.868468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339215 0.000000 3 C 2.448156 1.467938 0.000000 4 C 2.861137 2.448156 1.339215 0.000000 5 H 1.088673 2.110391 3.442308 3.949701 0.000000 6 H 2.110025 1.087560 2.201629 3.405056 2.440970 7 H 3.405056 2.201629 1.087560 2.110025 4.305235 8 H 3.949701 3.442309 2.110392 1.088673 5.038181 9 C 1.511480 2.508545 2.929669 2.597748 2.221586 10 H 2.130353 3.217041 3.705953 3.336902 2.529442 11 H 2.130316 3.216533 3.705097 3.336170 2.529810 12 C 2.597748 2.929669 2.508545 1.511480 3.577097 13 H 3.336183 3.705126 3.216562 2.130322 4.243498 14 H 3.336889 3.705924 3.217012 2.130347 4.244293 6 7 8 9 10 6 H 0.000000 7 H 2.496281 0.000000 8 H 4.305235 2.440970 0.000000 9 C 3.497920 4.016211 3.577097 0.000000 10 H 4.121152 4.768660 4.244297 1.099248 0.000000 11 H 4.120705 4.767650 4.243495 1.099258 1.738325 12 C 4.016211 3.497920 2.221586 1.560123 2.191792 13 H 4.767680 4.120733 2.529794 2.191829 2.304741 14 H 4.768630 4.121124 2.529458 2.191785 2.886395 11 12 13 14 11 H 0.000000 12 C 2.191822 0.000000 13 H 2.887184 1.099257 0.000000 14 H 2.304719 1.099248 1.738325 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138772 1.430569 -0.000177 2 6 0 1.282557 0.733968 -0.000188 3 6 0 1.282556 -0.733970 0.000168 4 6 0 0.138771 -1.430569 0.000151 5 1 0 0.156906 2.519090 -0.000375 6 1 0 2.240897 1.248139 -0.000429 7 1 0 2.240895 -1.248142 0.000381 8 1 0 0.156903 -2.519091 0.000300 9 6 0 -1.225564 0.780062 0.000317 10 1 0 -1.786688 1.152680 -0.868385 11 1 0 -1.785694 1.152052 0.869940 12 6 0 -1.225565 -0.780060 -0.000277 13 1 0 -1.785753 -1.152061 -0.869858 14 1 0 -1.786632 -1.152666 0.868467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047741 4.9546951 2.5668277 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0656212582 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000002 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415876542 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000721951 0.000097202 -0.000001737 2 6 0.000376817 -0.000789483 0.000001769 3 6 0.000376741 0.000789442 -0.000002418 4 6 -0.000721992 -0.000097219 0.000001744 5 1 0.000088205 0.000020459 -0.000001133 6 1 -0.000102546 0.000177123 -0.000000633 7 1 -0.000102561 -0.000177123 0.000000415 8 1 0.000088228 -0.000020405 0.000002126 9 6 0.000220544 0.000288073 0.000001247 10 1 0.000067572 0.000029731 -0.000180210 11 1 0.000071344 0.000029773 0.000184120 12 6 0.000220710 -0.000288056 -0.000000283 13 1 0.000071555 -0.000029417 -0.000184676 14 1 0.000067335 -0.000030100 0.000179669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789483 RMS 0.000272158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384503 RMS 0.000122595 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-05 DEPred=-4.27D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.7389D-01 7.0897D-02 Trust test= 1.04D+00 RLast= 2.36D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01283 0.01446 0.01650 0.02012 Eigenvalues --- 0.02036 0.02363 0.03447 0.03502 0.05319 Eigenvalues --- 0.05443 0.09958 0.10097 0.10735 0.12546 Eigenvalues --- 0.13253 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22288 0.29867 0.31405 0.32323 Eigenvalues --- 0.32513 0.32514 0.32514 0.34363 0.34955 Eigenvalues --- 0.35040 0.35060 0.35239 0.36392 0.54279 Eigenvalues --- 0.55835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12260228D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04110 -0.04110 Iteration 1 RMS(Cart)= 0.00075379 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53075 0.00035 0.00003 0.00063 0.00065 2.53140 R2 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R3 2.85628 -0.00037 0.00010 -0.00107 -0.00097 2.85531 R4 2.77400 -0.00038 -0.00018 -0.00114 -0.00132 2.77268 R5 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R6 2.53075 0.00035 0.00003 0.00063 0.00065 2.53140 R7 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R8 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R9 2.85628 -0.00037 0.00010 -0.00107 -0.00097 2.85531 R10 2.07728 0.00012 -0.00004 0.00029 0.00025 2.07752 R11 2.07730 0.00012 -0.00004 0.00030 0.00025 2.07755 R12 2.94820 0.00024 -0.00025 0.00095 0.00070 2.94891 R13 2.07729 0.00012 -0.00004 0.00030 0.00025 2.07755 R14 2.07728 0.00012 -0.00004 0.00029 0.00025 2.07753 A1 2.10117 -0.00009 -0.00023 -0.00077 -0.00100 2.10017 A2 2.14965 -0.00001 0.00011 0.00008 0.00019 2.14984 A3 2.03236 0.00010 0.00012 0.00069 0.00081 2.03317 A4 2.11783 0.00000 -0.00006 0.00001 -0.00005 2.11778 A5 2.10212 -0.00021 -0.00012 -0.00150 -0.00162 2.10050 A6 2.06323 0.00021 0.00018 0.00149 0.00167 2.06491 A7 2.11783 0.00000 -0.00006 0.00001 -0.00005 2.11778 A8 2.06323 0.00021 0.00018 0.00149 0.00167 2.06491 A9 2.10212 -0.00021 -0.00012 -0.00150 -0.00162 2.10050 A10 2.10117 -0.00009 -0.00023 -0.00077 -0.00100 2.10017 A11 2.14965 -0.00001 0.00011 0.00008 0.00019 2.14984 A12 2.03236 0.00010 0.00012 0.00069 0.00081 2.03317 A13 1.89086 -0.00006 0.00014 -0.00077 -0.00063 1.89022 A14 1.89080 -0.00006 0.00014 -0.00079 -0.00065 1.89015 A15 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01557 A16 1.82385 0.00008 0.00019 0.00157 0.00176 1.82561 A17 1.91630 0.00001 -0.00019 0.00011 -0.00009 1.91622 A18 1.91633 0.00001 -0.00019 0.00013 -0.00006 1.91627 A19 2.01571 0.00001 -0.00005 -0.00009 -0.00014 2.01557 A20 1.89081 -0.00006 0.00014 -0.00079 -0.00065 1.89015 A21 1.89085 -0.00006 0.00014 -0.00077 -0.00063 1.89022 A22 1.91634 0.00001 -0.00019 0.00012 -0.00007 1.91627 A23 1.91629 0.00001 -0.00019 0.00011 -0.00008 1.91621 A24 1.82385 0.00008 0.00019 0.00157 0.00176 1.82561 D1 3.14152 0.00000 0.00000 -0.00005 -0.00005 3.14147 D2 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D3 0.00010 0.00000 0.00000 0.00001 0.00001 0.00010 D4 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D5 -2.15791 0.00002 0.00017 0.00030 0.00047 -2.15744 D6 2.15634 -0.00002 -0.00018 -0.00076 -0.00094 2.15540 D7 -0.00078 0.00000 -0.00001 -0.00024 -0.00024 -0.00102 D8 0.98385 0.00002 0.00017 0.00035 0.00053 0.98437 D9 -0.98509 -0.00002 -0.00018 -0.00070 -0.00089 -0.98598 D10 3.14097 0.00000 0.00000 -0.00018 -0.00019 3.14079 D11 0.00032 0.00000 0.00000 0.00011 0.00011 0.00043 D12 -3.14134 0.00000 0.00000 0.00009 0.00010 -3.14125 D13 -3.14131 0.00000 0.00000 0.00007 0.00008 -3.14123 D14 0.00021 0.00000 0.00000 0.00006 0.00006 0.00028 D15 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D16 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D17 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D18 -3.14148 0.00000 0.00000 0.00005 0.00005 -3.14143 D19 -0.00073 0.00000 -0.00001 -0.00027 -0.00028 -0.00100 D20 2.15641 -0.00002 -0.00019 -0.00080 -0.00099 2.15542 D21 -2.15783 0.00002 0.00017 0.00025 0.00042 -2.15741 D22 3.14102 0.00000 -0.00001 -0.00021 -0.00022 3.14081 D23 -0.98502 -0.00002 -0.00019 -0.00074 -0.00093 -0.98595 D24 0.98392 0.00002 0.00017 0.00031 0.00048 0.98440 D25 0.00104 0.00000 0.00001 0.00035 0.00036 0.00140 D26 -2.14262 0.00006 0.00002 0.00137 0.00139 -2.14123 D27 2.14471 -0.00006 0.00001 -0.00065 -0.00064 2.14407 D28 2.14473 -0.00006 0.00000 -0.00066 -0.00065 2.14407 D29 0.00107 0.00000 0.00001 0.00037 0.00038 0.00145 D30 -1.99479 -0.00011 0.00000 -0.00165 -0.00166 -1.99644 D31 -2.14260 0.00006 0.00001 0.00136 0.00138 -2.14122 D32 1.99693 0.00012 0.00002 0.00239 0.00241 1.99934 D33 0.00107 0.00000 0.00001 0.00037 0.00038 0.00145 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-2.466404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135665 1.430345 -0.000251 2 6 0 1.279807 0.733667 -0.000269 3 6 0 1.279861 -0.733572 0.000234 4 6 0 0.135770 -1.430335 0.000240 5 1 0 0.154793 2.518864 -0.000511 6 1 0 2.237262 1.249474 -0.000596 7 1 0 2.237354 -1.249309 0.000528 8 1 0 0.154978 -2.518853 0.000482 9 6 0 -1.228275 0.780203 0.000408 10 1 0 -1.788769 1.152854 -0.868851 11 1 0 -1.787463 1.152051 0.870867 12 6 0 -1.228218 -0.780293 -0.000363 13 1 0 -1.787419 -1.152186 -0.870793 14 1 0 -1.788643 -1.152981 0.868925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.447800 1.467239 0.000000 4 C 2.860680 2.447800 1.339561 0.000000 5 H 1.088687 2.110115 3.441529 3.949245 0.000000 6 H 2.109367 1.087556 2.202065 3.405532 2.438859 7 H 3.405532 2.202065 1.087556 2.109367 4.305368 8 H 3.949245 3.441529 2.110115 1.088687 5.037717 9 C 1.510966 2.508514 2.929550 2.597517 2.221671 10 H 2.129533 3.216568 3.705456 3.336471 2.529314 11 H 2.129486 3.215908 3.704328 3.335496 2.529789 12 C 2.597517 2.929549 2.508514 1.510966 3.577311 13 H 3.335501 3.704339 3.215919 2.129489 4.243370 14 H 3.336465 3.705445 3.216557 2.129531 4.244445 6 7 8 9 10 6 H 0.000000 7 H 2.498782 0.000000 8 H 4.305368 2.438859 0.000000 9 C 3.497165 4.016155 3.577311 0.000000 10 H 4.119724 4.768215 4.244446 1.099379 0.000000 11 H 4.119144 4.766882 4.243369 1.099391 1.739718 12 C 4.016155 3.497165 2.221671 1.560496 2.192156 13 H 4.766894 4.119155 2.529783 2.192205 2.305042 14 H 4.768204 4.119714 2.529320 2.192153 2.887342 11 12 13 14 11 H 0.000000 12 C 2.192202 0.000000 13 H 2.888406 1.099391 0.000000 14 H 2.305034 1.099379 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138449 1.430340 -0.000252 2 6 0 1.282566 0.733620 -0.000270 3 6 0 1.282567 -0.733619 0.000233 4 6 0 0.138451 -1.430340 0.000239 5 1 0 0.157617 2.518858 -0.000512 6 1 0 2.240040 1.249393 -0.000597 7 1 0 2.240042 -1.249390 0.000527 8 1 0 0.157620 -2.518858 0.000481 9 6 0 -1.225514 0.780247 0.000407 10 1 0 -1.785994 1.152919 -0.868852 11 1 0 -1.784688 1.152115 0.870866 12 6 0 -1.225513 -0.780248 -0.000364 13 1 0 -1.784728 -1.152122 -0.870794 14 1 0 -1.785951 -1.152917 0.868924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053076 4.9556170 2.5673430 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782960179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415879322 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000134112 -0.000003630 -0.000002607 2 6 0.000094184 -0.000171046 0.000002771 3 6 0.000094189 0.000171069 -0.000003030 4 6 -0.000134154 0.000003613 0.000002555 5 1 0.000002476 0.000012103 -0.000001996 6 1 -0.000021568 0.000034014 -0.000000848 7 1 -0.000021564 -0.000034013 0.000000790 8 1 0.000002475 -0.000012104 0.000002376 9 6 0.000106589 0.000136312 0.000001035 10 1 -0.000026119 0.000010525 -0.000000349 11 1 -0.000021445 0.000010390 0.000006485 12 6 0.000106614 -0.000136314 -0.000000639 13 1 -0.000021351 -0.000010242 -0.000006691 14 1 -0.000026214 -0.000010678 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171069 RMS 0.000065204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115086 RMS 0.000028332 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.78D-06 DEPred=-2.47D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 5.7389D-01 2.0275D-02 Trust test= 1.13D+00 RLast= 6.76D-03 DXMaxT set to 3.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00442 0.01283 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03505 0.05320 Eigenvalues --- 0.05943 0.09954 0.10092 0.10343 0.12495 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22294 0.29895 0.31405 0.32041 Eigenvalues --- 0.32374 0.32514 0.32514 0.32515 0.34926 Eigenvalues --- 0.34955 0.35056 0.35060 0.36443 0.54217 Eigenvalues --- 0.54279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12869187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14819 -0.15171 0.00351 Iteration 1 RMS(Cart)= 0.00026873 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R2 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R3 2.85531 -0.00007 -0.00015 -0.00010 -0.00026 2.85506 R4 2.77268 -0.00009 -0.00018 -0.00017 -0.00035 2.77233 R5 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R6 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R7 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R8 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R9 2.85531 -0.00007 -0.00015 -0.00010 -0.00026 2.85506 R10 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R11 2.07755 0.00002 0.00004 0.00002 0.00006 2.07761 R12 2.94891 0.00012 0.00013 0.00030 0.00042 2.94933 R13 2.07755 0.00002 0.00004 0.00002 0.00006 2.07761 R14 2.07753 0.00002 0.00004 0.00001 0.00005 2.07757 A1 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A2 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A3 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03323 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.10050 -0.00004 -0.00023 -0.00016 -0.00039 2.10011 A6 2.06491 0.00004 0.00023 0.00018 0.00041 2.06531 A7 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A8 2.06491 0.00004 0.00023 0.00018 0.00041 2.06531 A9 2.10050 -0.00004 -0.00023 -0.00016 -0.00039 2.10011 A10 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A11 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A12 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03323 A13 1.89022 0.00001 -0.00011 0.00023 0.00013 1.89035 A14 1.89015 0.00001 -0.00011 0.00021 0.00010 1.89025 A15 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A16 1.82561 -0.00001 0.00024 -0.00035 -0.00010 1.82551 A17 1.91622 0.00000 0.00000 -0.00004 -0.00004 1.91618 A18 1.91627 0.00000 0.00001 -0.00002 -0.00001 1.91626 A19 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A20 1.89015 0.00001 -0.00011 0.00021 0.00010 1.89025 A21 1.89022 0.00001 -0.00010 0.00024 0.00013 1.89035 A22 1.91627 0.00000 0.00001 -0.00002 -0.00002 1.91626 A23 1.91621 0.00000 0.00000 -0.00004 -0.00003 1.91618 A24 1.82561 -0.00001 0.00024 -0.00035 -0.00010 1.82551 D1 3.14147 0.00000 -0.00001 -0.00005 -0.00006 3.14141 D2 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D3 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D4 -3.14142 0.00000 0.00001 0.00006 0.00006 -3.14136 D5 -2.15744 0.00000 0.00006 -0.00043 -0.00037 -2.15781 D6 2.15540 0.00000 -0.00012 -0.00025 -0.00037 2.15503 D7 -0.00102 0.00000 -0.00004 -0.00034 -0.00038 -0.00140 D8 0.98437 0.00000 0.00006 -0.00035 -0.00029 0.98409 D9 -0.98598 0.00000 -0.00012 -0.00017 -0.00029 -0.98626 D10 3.14079 0.00000 -0.00003 -0.00027 -0.00029 3.14049 D11 0.00043 0.00000 0.00002 0.00014 0.00016 0.00059 D12 -3.14125 0.00000 0.00001 0.00012 0.00014 -3.14111 D13 -3.14123 0.00000 0.00001 0.00012 0.00013 -3.14111 D14 0.00028 0.00000 0.00001 0.00009 0.00010 0.00038 D15 3.14145 0.00000 0.00000 -0.00004 -0.00004 3.14140 D16 0.00008 0.00000 0.00001 0.00004 0.00004 0.00012 D17 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D18 -3.14143 0.00000 0.00001 0.00006 0.00007 -3.14136 D19 -0.00100 0.00000 -0.00004 -0.00035 -0.00039 -0.00139 D20 2.15542 0.00000 -0.00013 -0.00026 -0.00039 2.15503 D21 -2.15741 0.00000 0.00005 -0.00044 -0.00039 -2.15780 D22 3.14081 0.00000 -0.00003 -0.00027 -0.00031 3.14050 D23 -0.98595 0.00000 -0.00012 -0.00018 -0.00031 -0.98626 D24 0.98440 0.00000 0.00006 -0.00036 -0.00031 0.98409 D25 0.00140 0.00000 0.00005 0.00047 0.00053 0.00192 D26 -2.14123 0.00000 0.00020 0.00026 0.00047 -2.14076 D27 2.14407 0.00001 -0.00010 0.00071 0.00061 2.14468 D28 2.14407 0.00001 -0.00010 0.00071 0.00061 2.14468 D29 0.00145 0.00000 0.00005 0.00049 0.00055 0.00200 D30 -1.99644 0.00001 -0.00025 0.00094 0.00070 -1.99575 D31 -2.14122 0.00000 0.00020 0.00026 0.00046 -2.14076 D32 1.99934 -0.00001 0.00035 0.00004 0.00040 1.99974 D33 0.00145 0.00000 0.00005 0.00049 0.00055 0.00200 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.276296D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,9) 1.511 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4672 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3396 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0876 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,12) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.3309 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.1769 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.4923 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3397 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3498 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.3104 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3397 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.3104 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.3498 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.3309 -DE/DX = 0.0 ! ! A11 A(3,4,12) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,4,12) 116.4923 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.3018 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.2975 -DE/DX = 0.0 ! ! A15 A(1,9,12) 115.4834 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7912 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7941 -DE/DX = 0.0 ! ! A19 A(4,12,9) 115.4834 -DE/DX = 0.0 ! ! A20 A(4,12,13) 108.2977 -DE/DX = 0.0 ! ! A21 A(4,12,14) 108.3016 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.7943 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.791 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9928 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.0032 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 0.0058 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.9901 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -123.6121 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 123.4951 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -0.0587 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 56.4005 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -56.4923 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) 179.9539 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0246 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.9801 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -179.9794 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.0159 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 179.9917 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) 0.0046 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.0035 -DE/DX = 0.0 ! ! D18 D(7,3,4,12) -179.9906 -DE/DX = 0.0 ! ! D19 D(3,4,12,9) -0.0575 -DE/DX = 0.0 ! ! D20 D(3,4,12,13) 123.4967 -DE/DX = 0.0 ! ! D21 D(3,4,12,14) -123.6105 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) 179.955 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) -56.4908 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) 56.402 -DE/DX = 0.0 ! ! D25 D(1,9,12,4) 0.08 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -122.6834 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 122.8459 -DE/DX = 0.0 ! ! D28 D(10,9,12,4) 122.8464 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.083 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.3877 -DE/DX = 0.0 ! ! D31 D(11,9,12,4) -122.6829 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.5537 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135665 1.430345 -0.000251 2 6 0 1.279807 0.733667 -0.000269 3 6 0 1.279861 -0.733572 0.000234 4 6 0 0.135770 -1.430335 0.000240 5 1 0 0.154793 2.518864 -0.000511 6 1 0 2.237262 1.249474 -0.000596 7 1 0 2.237354 -1.249309 0.000528 8 1 0 0.154978 -2.518853 0.000482 9 6 0 -1.228275 0.780203 0.000408 10 1 0 -1.788769 1.152854 -0.868851 11 1 0 -1.787463 1.152051 0.870867 12 6 0 -1.228218 -0.780293 -0.000363 13 1 0 -1.787419 -1.152186 -0.870793 14 1 0 -1.788643 -1.152981 0.868925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.447800 1.467239 0.000000 4 C 2.860680 2.447800 1.339561 0.000000 5 H 1.088687 2.110115 3.441529 3.949245 0.000000 6 H 2.109367 1.087556 2.202065 3.405532 2.438859 7 H 3.405532 2.202065 1.087556 2.109367 4.305368 8 H 3.949245 3.441529 2.110115 1.088687 5.037717 9 C 1.510966 2.508514 2.929550 2.597517 2.221671 10 H 2.129533 3.216568 3.705456 3.336471 2.529314 11 H 2.129486 3.215908 3.704328 3.335496 2.529789 12 C 2.597517 2.929549 2.508514 1.510966 3.577311 13 H 3.335501 3.704339 3.215919 2.129489 4.243370 14 H 3.336465 3.705445 3.216557 2.129531 4.244445 6 7 8 9 10 6 H 0.000000 7 H 2.498782 0.000000 8 H 4.305368 2.438859 0.000000 9 C 3.497165 4.016155 3.577311 0.000000 10 H 4.119724 4.768215 4.244446 1.099379 0.000000 11 H 4.119144 4.766882 4.243369 1.099391 1.739718 12 C 4.016155 3.497165 2.221671 1.560496 2.192156 13 H 4.766894 4.119155 2.529783 2.192205 2.305042 14 H 4.768204 4.119714 2.529320 2.192153 2.887342 11 12 13 14 11 H 0.000000 12 C 2.192202 0.000000 13 H 2.888406 1.099391 0.000000 14 H 2.305034 1.099379 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138449 1.430340 -0.000252 2 6 0 1.282566 0.733620 -0.000270 3 6 0 1.282567 -0.733619 0.000233 4 6 0 0.138451 -1.430340 0.000239 5 1 0 0.157617 2.518858 -0.000512 6 1 0 2.240040 1.249393 -0.000597 7 1 0 2.240042 -1.249390 0.000527 8 1 0 0.157620 -2.518858 0.000481 9 6 0 -1.225514 0.780247 0.000407 10 1 0 -1.785994 1.152919 -0.868852 11 1 0 -1.784688 1.152115 0.870866 12 6 0 -1.225513 -0.780248 -0.000364 13 1 0 -1.784728 -1.152122 -0.870794 14 1 0 -1.785951 -1.152917 0.868924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053076 4.9556170 2.5673430 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34122 1.46807 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21618 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899041 0.677132 -0.030216 -0.029682 0.359981 -0.051083 2 C 0.677132 4.826969 0.418838 -0.030216 -0.036252 0.362070 3 C -0.030216 0.418838 4.826969 0.677132 0.005726 -0.049076 4 C -0.029682 -0.030216 0.677132 4.899041 0.000067 0.006266 5 H 0.359981 -0.036252 0.005726 0.000067 0.608617 -0.008819 6 H -0.051083 0.362070 -0.049076 0.006266 -0.008819 0.619946 7 H 0.006266 -0.049076 0.362070 -0.051083 -0.000156 -0.005896 8 H 0.000067 0.005726 -0.036252 0.359981 0.000008 -0.000156 9 C 0.371688 -0.023988 -0.032058 -0.026124 -0.054511 0.006708 10 H -0.033721 -0.001522 0.001407 0.001564 -0.000523 -0.000178 11 H -0.033742 -0.001544 0.001412 0.001555 -0.000508 -0.000179 12 C -0.026124 -0.032058 -0.023988 0.371688 0.004236 -0.000127 13 H 0.001555 0.001412 -0.001543 -0.033742 -0.000126 0.000012 14 H 0.001564 0.001407 -0.001522 -0.033721 -0.000126 0.000012 7 8 9 10 11 12 1 C 0.006266 0.000067 0.371688 -0.033721 -0.033742 -0.026124 2 C -0.049076 0.005726 -0.023988 -0.001522 -0.001544 -0.032058 3 C 0.362070 -0.036252 -0.032058 0.001407 0.001412 -0.023988 4 C -0.051083 0.359981 -0.026124 0.001564 0.001555 0.371688 5 H -0.000156 0.000008 -0.054511 -0.000523 -0.000508 0.004236 6 H -0.005896 -0.000156 0.006708 -0.000178 -0.000179 -0.000127 7 H 0.619946 -0.008819 -0.000127 0.000012 0.000012 0.006708 8 H -0.008819 0.608617 0.004236 -0.000126 -0.000126 -0.054511 9 C -0.000127 0.004236 5.051475 0.366628 0.366621 0.340490 10 H 0.000012 -0.000126 0.366628 0.597642 -0.042279 -0.030792 11 H 0.000012 -0.000126 0.366621 -0.042279 0.597652 -0.030797 12 C 0.006708 -0.054511 0.340490 -0.030792 -0.030797 5.051475 13 H -0.000179 -0.000509 -0.030796 -0.011782 0.004598 0.366620 14 H -0.000178 -0.000523 -0.030792 0.004587 -0.011782 0.366628 13 14 1 C 0.001555 0.001564 2 C 0.001412 0.001407 3 C -0.001543 -0.001522 4 C -0.033742 -0.033721 5 H -0.000126 -0.000126 6 H 0.000012 0.000012 7 H -0.000179 -0.000178 8 H -0.000509 -0.000523 9 C -0.030796 -0.030792 10 H -0.011782 0.004587 11 H 0.004598 -0.011782 12 C 0.366620 0.366628 13 H 0.597652 -0.042279 14 H -0.042279 0.597642 Mulliken charges: 1 1 C -0.112727 2 C -0.118899 3 C -0.118899 4 C -0.112727 5 H 0.122386 6 H 0.120501 7 H 0.120501 8 H 0.122386 9 C -0.309450 10 H 0.149082 11 H 0.149107 12 C -0.309450 13 H 0.149106 14 H 0.149083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009659 2 C 0.001602 3 C 0.001602 4 C 0.009659 9 C -0.011261 12 C -0.011261 Electronic spatial extent (au): = 519.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6035 YYYY= -307.5752 ZZZZ= -53.1018 XXXY= 0.0000 XXXZ= 0.0022 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0023 ZZZY= 0.0152 XXYY= -106.5959 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0043 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782960179D+02 E-N=-9.739506841855D+02 KE= 2.310633802685D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H8|AC4515|06-Feb -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.1356646639,1.4303452822,- 0.0002509816|C,1.2798069435,0.7336666468,-0.0002691809|C,1.2798609695, -0.7335721097,0.00023436|C,0.1357700037,-1.4303349562,0.0002403664|H,0 .1547929528,2.5188642513,-0.0005110817|H,2.2372623427,1.2494736287,-0. 0005957749|H,2.2373543418,-1.2493086168,0.000527975|H,0.1549784292,-2. 5188525174,0.0004815645|C,-1.2282750289,0.7802026791,0.0004079261|H,-1 .7887687782,1.1528544209,-0.8688511008|H,-1.7874625458,1.1520509574,0. 870866615|C,-1.2282176013,-0.7802927365,-0.0003631457|H,-1.7874191137, -1.1521864439,-0.870793161|H,-1.7886425792,-1.1529814859,0.8689246195| |Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.669e-009|RM SF=6.520e-005|Dipole=-0.2156116,-0.0000079,0.0000031|Quadrupole=1.1840 42,0.9135387,-2.0975807,0.0000098,-0.0000553,-0.000547|PG=C01 [X(C6H8) ]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:48:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-cyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1356646639,1.4303452822,-0.0002509816 C,0,1.2798069435,0.7336666468,-0.0002691809 C,0,1.2798609695,-0.7335721097,0.00023436 C,0,0.1357700037,-1.4303349562,0.0002403664 H,0,0.1547929528,2.5188642513,-0.0005110817 H,0,2.2372623427,1.2494736287,-0.0005957749 H,0,2.2373543418,-1.2493086168,0.000527975 H,0,0.1549784292,-2.5188525174,0.0004815645 C,0,-1.2282750289,0.7802026791,0.0004079261 H,0,-1.7887687782,1.1528544209,-0.8688511008 H,0,-1.7874625458,1.1520509574,0.870866615 C,0,-1.2282176013,-0.7802927365,-0.0003631457 H,0,-1.7874191137,-1.1521864439,-0.870793161 H,0,-1.7886425792,-1.1529814859,0.8689246195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.511 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3396 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.511 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5605 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.3309 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.1769 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 116.4923 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3397 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3498 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.3104 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3397 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.3104 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.3498 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 120.3309 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 123.1769 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 116.4923 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 108.3018 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 108.2975 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 115.4834 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 104.6 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7912 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7941 calculate D2E/DX2 analytically ! ! A19 A(4,12,9) 115.4834 calculate D2E/DX2 analytically ! ! A20 A(4,12,13) 108.2977 calculate D2E/DX2 analytically ! ! A21 A(4,12,14) 108.3016 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.7943 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.791 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 104.6 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.9928 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.0032 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 0.0058 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -179.9901 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -123.6121 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 123.4951 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -0.0587 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,10) 56.4005 calculate D2E/DX2 analytically ! ! D9 D(5,1,9,11) -56.4923 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,12) 179.9539 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0246 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.9801 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) -179.9794 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.0159 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) 179.9917 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,12) 0.0046 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -0.0035 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,12) -179.9906 calculate D2E/DX2 analytically ! ! D19 D(3,4,12,9) -0.0575 calculate D2E/DX2 analytically ! ! D20 D(3,4,12,13) 123.4967 calculate D2E/DX2 analytically ! ! D21 D(3,4,12,14) -123.6105 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) 179.955 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,13) -56.4908 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,14) 56.402 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,4) 0.08 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) -122.6834 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) 122.8459 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,4) 122.8464 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.083 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -114.3877 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,4) -122.6829 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 114.5537 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.083 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 0.135665 1.430345 -0.000251 2 6 0 1.279807 0.733667 -0.000269 3 6 0 1.279861 -0.733572 0.000234 4 6 0 0.135770 -1.430335 0.000240 5 1 0 0.154793 2.518864 -0.000511 6 1 0 2.237262 1.249474 -0.000596 7 1 0 2.237354 -1.249309 0.000528 8 1 0 0.154978 -2.518853 0.000482 9 6 0 -1.228275 0.780203 0.000408 10 1 0 -1.788769 1.152854 -0.868851 11 1 0 -1.787463 1.152051 0.870867 12 6 0 -1.228218 -0.780293 -0.000363 13 1 0 -1.787419 -1.152186 -0.870793 14 1 0 -1.788643 -1.152981 0.868925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.447800 1.467239 0.000000 4 C 2.860680 2.447800 1.339561 0.000000 5 H 1.088687 2.110115 3.441529 3.949245 0.000000 6 H 2.109367 1.087556 2.202065 3.405532 2.438859 7 H 3.405532 2.202065 1.087556 2.109367 4.305368 8 H 3.949245 3.441529 2.110115 1.088687 5.037717 9 C 1.510966 2.508514 2.929550 2.597517 2.221671 10 H 2.129533 3.216568 3.705456 3.336471 2.529314 11 H 2.129486 3.215908 3.704328 3.335496 2.529789 12 C 2.597517 2.929549 2.508514 1.510966 3.577311 13 H 3.335501 3.704339 3.215919 2.129489 4.243370 14 H 3.336465 3.705445 3.216557 2.129531 4.244445 6 7 8 9 10 6 H 0.000000 7 H 2.498782 0.000000 8 H 4.305368 2.438859 0.000000 9 C 3.497165 4.016155 3.577311 0.000000 10 H 4.119724 4.768215 4.244446 1.099379 0.000000 11 H 4.119144 4.766882 4.243369 1.099391 1.739718 12 C 4.016155 3.497165 2.221671 1.560496 2.192156 13 H 4.766894 4.119155 2.529783 2.192205 2.305042 14 H 4.768204 4.119714 2.529320 2.192153 2.887342 11 12 13 14 11 H 0.000000 12 C 2.192202 0.000000 13 H 2.888406 1.099391 0.000000 14 H 2.305034 1.099379 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138449 1.430340 -0.000252 2 6 0 1.282566 0.733620 -0.000270 3 6 0 1.282567 -0.733619 0.000233 4 6 0 0.138451 -1.430340 0.000239 5 1 0 0.157617 2.518858 -0.000512 6 1 0 2.240040 1.249393 -0.000597 7 1 0 2.240042 -1.249390 0.000527 8 1 0 0.157620 -2.518858 0.000481 9 6 0 -1.225514 0.780247 0.000407 10 1 0 -1.785994 1.152919 -0.868852 11 1 0 -1.784688 1.152115 0.870866 12 6 0 -1.225513 -0.780248 -0.000364 13 1 0 -1.784728 -1.152122 -0.870794 14 1 0 -1.785951 -1.152917 0.868924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053076 4.9556170 2.5673430 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782960179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\endo\B3-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415879322 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 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 canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 22 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.89D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34122 1.46807 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21618 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899041 0.677132 -0.030216 -0.029682 0.359981 -0.051083 2 C 0.677132 4.826969 0.418838 -0.030216 -0.036252 0.362070 3 C -0.030216 0.418838 4.826968 0.677132 0.005726 -0.049076 4 C -0.029682 -0.030216 0.677132 4.899041 0.000067 0.006266 5 H 0.359981 -0.036252 0.005726 0.000067 0.608617 -0.008819 6 H -0.051083 0.362070 -0.049076 0.006266 -0.008819 0.619946 7 H 0.006266 -0.049076 0.362070 -0.051083 -0.000156 -0.005896 8 H 0.000067 0.005726 -0.036252 0.359981 0.000008 -0.000156 9 C 0.371688 -0.023988 -0.032058 -0.026124 -0.054511 0.006708 10 H -0.033721 -0.001522 0.001407 0.001564 -0.000523 -0.000178 11 H -0.033742 -0.001544 0.001412 0.001555 -0.000508 -0.000179 12 C -0.026124 -0.032058 -0.023988 0.371688 0.004236 -0.000127 13 H 0.001555 0.001412 -0.001543 -0.033742 -0.000126 0.000012 14 H 0.001564 0.001407 -0.001522 -0.033721 -0.000126 0.000012 7 8 9 10 11 12 1 C 0.006266 0.000067 0.371688 -0.033721 -0.033742 -0.026124 2 C -0.049076 0.005726 -0.023988 -0.001522 -0.001544 -0.032058 3 C 0.362070 -0.036252 -0.032058 0.001407 0.001412 -0.023988 4 C -0.051083 0.359981 -0.026124 0.001564 0.001555 0.371688 5 H -0.000156 0.000008 -0.054511 -0.000523 -0.000508 0.004236 6 H -0.005896 -0.000156 0.006708 -0.000178 -0.000179 -0.000127 7 H 0.619946 -0.008819 -0.000127 0.000012 0.000012 0.006708 8 H -0.008819 0.608617 0.004236 -0.000126 -0.000126 -0.054511 9 C -0.000127 0.004236 5.051476 0.366628 0.366621 0.340490 10 H 0.000012 -0.000126 0.366628 0.597642 -0.042279 -0.030792 11 H 0.000012 -0.000126 0.366621 -0.042279 0.597652 -0.030797 12 C 0.006708 -0.054511 0.340490 -0.030792 -0.030797 5.051476 13 H -0.000179 -0.000509 -0.030796 -0.011782 0.004598 0.366620 14 H -0.000178 -0.000523 -0.030792 0.004587 -0.011782 0.366628 13 14 1 C 0.001555 0.001564 2 C 0.001412 0.001407 3 C -0.001543 -0.001522 4 C -0.033742 -0.033721 5 H -0.000126 -0.000126 6 H 0.000012 0.000012 7 H -0.000179 -0.000178 8 H -0.000509 -0.000523 9 C -0.030796 -0.030792 10 H -0.011782 0.004587 11 H 0.004598 -0.011782 12 C 0.366620 0.366628 13 H 0.597652 -0.042279 14 H -0.042279 0.597642 Mulliken charges: 1 1 C -0.112727 2 C -0.118899 3 C -0.118899 4 C -0.112727 5 H 0.122386 6 H 0.120501 7 H 0.120501 8 H 0.122386 9 C -0.309450 10 H 0.149082 11 H 0.149107 12 C -0.309450 13 H 0.149106 14 H 0.149083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009659 2 C 0.001602 3 C 0.001602 4 C 0.009659 9 C -0.011261 12 C -0.011261 APT charges: 1 1 C -0.011285 2 C 0.006833 3 C 0.006833 4 C -0.011285 5 H -0.010294 6 H -0.000126 7 H -0.000126 8 H -0.010294 9 C 0.086319 10 H -0.035710 11 H -0.035738 12 C 0.086319 13 H -0.035738 14 H -0.035710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021579 2 C 0.006708 3 C 0.006708 4 C -0.021579 9 C 0.014872 12 C 0.014872 Electronic spatial extent (au): = 519.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6035 YYYY= -307.5752 ZZZZ= -53.1018 XXXY= 0.0000 XXXZ= 0.0022 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0023 ZZZY= 0.0152 XXYY= -106.5959 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0043 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782960179D+02 E-N=-9.739506843232D+02 KE= 2.310633803001D+02 Exact polarizability: 69.978 0.000 70.222 -0.001 -0.005 33.032 Approx polarizability: 105.736 0.000 105.372 -0.001 -0.008 48.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -153.9732 -9.2239 -3.6780 -0.0011 -0.0008 -0.0007 Low frequencies --- 1.8937 292.3250 479.2355 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633364 1.0548758 3.8637784 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 A A A Frequencies -- -153.9723 292.3250 479.2355 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.14 2 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.18 3 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 4 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 5 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.06 6 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 7 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 8 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 -0.06 9 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 10 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 -0.23 -0.01 0.12 11 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 12 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 13 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 0.23 -0.01 -0.12 14 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 524.4575 584.3324 654.1297 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8355 0.3284 54.7995 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 -0.04 2 6 0.21 0.20 0.00 -0.23 0.04 0.00 0.00 0.00 -0.03 3 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 -0.03 4 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 -0.04 5 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 0.46 6 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 0.41 7 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 0.41 8 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 0.46 9 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 -0.03 10 1 0.24 -0.15 0.02 0.09 -0.08 0.01 -0.19 0.07 0.13 11 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 0.19 -0.07 0.13 12 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 -0.03 13 1 -0.24 -0.15 -0.02 0.09 0.08 0.01 -0.19 -0.07 0.13 14 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 0.19 0.07 0.13 7 8 9 A A A Frequencies -- 785.4391 830.8500 840.8129 Red. masses -- 1.4792 4.2848 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 0.08 5 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 -0.14 6 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 -0.26 7 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 -0.26 8 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 -0.14 9 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 -0.09 10 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 -0.22 0.34 0.19 11 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 0.22 -0.34 0.19 12 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 -0.09 13 1 -0.11 0.00 0.03 -0.20 -0.22 -0.02 -0.22 -0.34 0.19 14 1 0.11 0.00 0.03 -0.20 -0.22 0.02 0.22 0.34 0.19 10 11 12 A A A Frequencies -- 920.7815 964.8275 972.5550 Red. masses -- 2.2472 2.9146 6.0921 Frc consts -- 1.1226 1.5986 3.3950 IR Inten -- 10.7505 0.7043 4.4378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 2 6 -0.04 0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 3 6 0.04 0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 4 6 0.09 -0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 5 1 -0.24 -0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 6 1 -0.16 0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 7 1 0.16 0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 8 1 0.24 -0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 9 6 0.14 0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 10 1 0.26 0.27 0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 11 1 0.25 0.27 -0.01 -0.07 -0.14 -0.01 -0.19 0.10 0.03 12 6 -0.14 0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 13 1 -0.25 0.27 -0.01 -0.07 0.14 0.01 0.19 0.10 0.03 14 1 -0.26 0.27 0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 13 14 15 A A A Frequencies -- 982.6457 996.7779 1041.0890 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 2 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 3 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 4 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 5 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 0.25 6 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 7 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 8 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 -0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.17 10 1 -0.02 -0.03 -0.01 0.07 0.00 -0.02 0.40 -0.10 -0.14 11 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 -0.40 0.10 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 13 1 -0.02 0.03 -0.01 -0.07 0.00 0.02 -0.40 -0.10 0.14 14 1 0.02 -0.03 -0.01 0.07 0.00 0.02 0.40 0.10 0.14 16 17 18 A A A Frequencies -- 1096.3638 1205.5636 1221.3278 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8716 0.9596 IR Inten -- 2.1155 0.5564 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 2 6 -0.01 0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 3 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 4 6 -0.06 0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 6 1 -0.20 0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 7 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 8 1 -0.12 0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 9 6 0.07 0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 11 1 0.16 0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 12 6 0.07 -0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 14 1 0.16 -0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1097 1301.4887 1368.7036 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0044 1.0784 1.8112 IR Inten -- 2.3408 0.0000 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 5 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 0.04 0.00 6 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 8 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 -0.04 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 -0.13 0.00 10 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 0.28 0.34 -0.02 11 1 -0.31 -0.38 0.00 0.18 0.46 -0.02 0.28 0.35 0.01 12 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 0.13 0.00 13 1 0.31 -0.38 0.00 0.18 -0.46 0.02 0.28 -0.35 -0.01 14 1 -0.31 0.38 0.00 -0.19 0.46 0.02 0.28 -0.34 0.02 22 23 24 A A A Frequencies -- 1377.9627 1416.8725 1462.7635 Red. masses -- 1.3116 1.5856 1.6536 Frc consts -- 1.4673 1.8754 2.0847 IR Inten -- 1.1758 0.9145 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 2 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 0.14 0.00 3 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 4 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 5 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 0.50 -0.04 0.00 6 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 7 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 8 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 0.50 0.04 0.00 9 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 10 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 11 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 12 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 0.10 -0.05 -0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 25 26 27 A A A Frequencies -- 1503.6613 1526.5745 1687.7424 Red. masses -- 1.0786 1.0980 6.7147 Frc consts -- 1.4369 1.5076 11.2691 IR Inten -- 0.4698 4.2474 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 2 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 3 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 5 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 6 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 7 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 8 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 9 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 10 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 11 1 0.31 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 12 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 13 1 -0.31 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7288 3011.9198 3023.1769 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9412 IR Inten -- 1.1682 30.9192 0.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 10 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 0.25 -0.16 0.38 11 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 -0.26 0.17 0.40 12 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 13 1 0.12 0.01 -0.06 0.24 0.16 0.41 -0.26 -0.17 -0.40 14 1 0.12 0.01 0.06 0.24 0.16 -0.41 0.25 0.16 -0.38 31 32 33 A A A Frequencies -- 3027.7244 3049.7303 3161.2434 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0370 6.3813 IR Inten -- 52.5932 52.9443 6.1162 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 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 8 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 9 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.25 -0.16 0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 11 1 0.24 -0.15 -0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 12 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 1 0.24 0.15 0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.25 0.16 -0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.5163 3183.0308 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2737 58.7211 27.9337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 3 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 4 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 5 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 6 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 7 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 8 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 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 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56549 364.18093 702.96070 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00007 Z -0.00002 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95562 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.1 (Joules/Mol) 76.96968 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.15 (Kelvin) 1130.07 1195.41 1209.74 1324.80 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.54 1757.22 1784.24 1872.55 1969.26 1982.58 2038.56 2104.59 2163.43 2196.40 2428.28 2508.83 4333.48 4349.67 4356.21 4387.88 4548.32 4554.47 4579.67 4597.77 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127255 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236405D-43 -43.626344 -100.453370 Total V=0 0.620519D+13 12.792755 29.456408 Vib (Bot) 0.771958D-56 -56.112406 -129.203591 Vib (Bot) 1 0.653349D+00 -0.184855 -0.425644 Vib (Bot) 2 0.349215D+00 -0.456907 -1.052067 Vib (Bot) 3 0.306513D+00 -0.513551 -1.182494 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202625D+01 0.306693 0.706187 Vib (V=0) 1 0.132272D+01 0.121467 0.279689 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082936 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134066 -0.000003639 -0.000002607 2 6 0.000094155 -0.000171060 0.000002771 3 6 0.000094161 0.000171084 -0.000003030 4 6 -0.000134108 0.000003622 0.000002555 5 1 0.000002468 0.000012101 -0.000001996 6 1 -0.000021572 0.000034014 -0.000000849 7 1 -0.000021567 -0.000034013 0.000000791 8 1 0.000002467 -0.000012102 0.000002377 9 6 0.000106595 0.000136344 0.000001035 10 1 -0.000026125 0.000010521 -0.000000352 11 1 -0.000021451 0.000010386 0.000006489 12 6 0.000106619 -0.000136345 -0.000000639 13 1 -0.000021357 -0.000010239 -0.000006694 14 1 -0.000026220 -0.000010674 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171084 RMS 0.000065203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115106 RMS 0.000028332 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26939 0.29184 Eigenvalues --- 0.31796 0.32277 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58807 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D32 D29 D33 D30 D26 1 -0.26687 -0.26684 -0.26684 -0.26682 -0.26419 D31 D28 D27 D25 D19 1 -0.26419 -0.26417 -0.26417 -0.26152 0.18979 Angle between quadratic step and forces= 76.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063972 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R2 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R3 2.85531 -0.00007 0.00000 -0.00034 -0.00034 2.85497 R4 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R6 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R7 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R8 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R9 2.85531 -0.00007 0.00000 -0.00034 -0.00034 2.85497 R10 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R11 2.07755 0.00002 0.00000 0.00008 0.00008 2.07763 R12 2.94891 0.00012 0.00000 0.00052 0.00052 2.94943 R13 2.07755 0.00002 0.00000 0.00008 0.00008 2.07763 R14 2.07753 0.00002 0.00000 0.00005 0.00005 2.07757 A1 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A2 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A3 2.03317 0.00000 0.00000 0.00005 0.00005 2.03323 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A6 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A7 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A8 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A9 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A10 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A11 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A12 2.03317 0.00000 0.00000 0.00005 0.00005 2.03323 A13 1.89022 0.00001 0.00000 0.00021 0.00021 1.89044 A14 1.89015 0.00001 0.00000 0.00016 0.00016 1.89031 A15 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A16 1.82561 -0.00001 0.00000 -0.00020 -0.00020 1.82541 A17 1.91622 0.00000 0.00000 -0.00009 -0.00009 1.91613 A18 1.91627 0.00000 0.00000 -0.00001 -0.00001 1.91626 A19 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A20 1.89015 0.00001 0.00000 0.00016 0.00016 1.89031 A21 1.89022 0.00001 0.00000 0.00022 0.00022 1.89044 A22 1.91627 0.00000 0.00000 -0.00001 -0.00001 1.91626 A23 1.91621 0.00000 0.00000 -0.00009 -0.00009 1.91613 A24 1.82561 -0.00001 0.00000 -0.00020 -0.00020 1.82541 D1 3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14135 D2 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D3 0.00010 0.00000 0.00000 0.00008 0.00008 0.00018 D4 -3.14142 0.00000 0.00000 0.00014 0.00014 -3.14128 D5 -2.15744 0.00000 0.00000 -0.00100 -0.00100 -2.15844 D6 2.15540 0.00000 0.00000 -0.00096 -0.00096 2.15444 D7 -0.00102 0.00000 0.00000 -0.00102 -0.00102 -0.00204 D8 0.98437 0.00000 0.00000 -0.00081 -0.00081 0.98356 D9 -0.98598 0.00000 0.00000 -0.00077 -0.00077 -0.98675 D10 3.14079 0.00000 0.00000 -0.00083 -0.00083 3.13996 D11 0.00043 0.00000 0.00000 0.00044 0.00044 0.00087 D12 -3.14125 0.00000 0.00000 0.00040 0.00040 -3.14085 D13 -3.14123 0.00000 0.00000 0.00038 0.00038 -3.14085 D14 0.00028 0.00000 0.00000 0.00034 0.00034 0.00062 D15 3.14145 0.00000 0.00000 -0.00010 -0.00010 3.14135 D16 0.00008 0.00000 0.00000 0.00010 0.00010 0.00018 D17 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D18 -3.14143 0.00000 0.00000 0.00014 0.00014 -3.14128 D19 -0.00100 0.00000 0.00000 -0.00104 -0.00104 -0.00204 D20 2.15542 0.00000 0.00000 -0.00099 -0.00099 2.15444 D21 -2.15741 0.00000 0.00000 -0.00103 -0.00103 -2.15844 D22 3.14081 0.00000 0.00000 -0.00085 -0.00085 3.13996 D23 -0.98595 0.00000 0.00000 -0.00080 -0.00080 -0.98675 D24 0.98440 0.00000 0.00000 -0.00084 -0.00084 0.98356 D25 0.00140 0.00000 0.00000 0.00141 0.00141 0.00281 D26 -2.14123 0.00000 0.00000 0.00127 0.00127 -2.13996 D27 2.14407 0.00001 0.00000 0.00157 0.00157 2.14564 D28 2.14407 0.00001 0.00000 0.00156 0.00156 2.14564 D29 0.00145 0.00000 0.00000 0.00142 0.00142 0.00287 D30 -1.99644 0.00001 0.00000 0.00172 0.00172 -1.99472 D31 -2.14122 0.00000 0.00000 0.00127 0.00127 -2.13996 D32 1.99934 -0.00001 0.00000 0.00112 0.00112 2.00046 D33 0.00145 0.00000 0.00000 0.00142 0.00142 0.00287 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-2.018302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H8|AC4515|06-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.1356646639,1.4303452822,-0.00025 09816|C,1.2798069435,0.7336666468,-0.0002691809|C,1.2798609695,-0.7335 721097,0.00023436|C,0.1357700037,-1.4303349562,0.0002403664|H,0.154792 9528,2.5188642513,-0.0005110817|H,2.2372623427,1.2494736287,-0.0005957 749|H,2.2373543418,-1.2493086168,0.000527975|H,0.1549784292,-2.5188525 174,0.0004815645|C,-1.2282750289,0.7802026791,0.0004079261|H,-1.788768 7782,1.1528544209,-0.8688511008|H,-1.7874625458,1.1520509574,0.8708666 15|C,-1.2282176013,-0.7802927365,-0.0003631457|H,-1.7874191137,-1.1521 864439,-0.870793161|H,-1.7886425792,-1.1529814859,0.8689246195||Versio n=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=2.018e-009|RMSF=6.52 0e-005|ZeroPoint=0.122659|Thermal=0.1272555|Dipole=-0.2156112,-0.00000 79,0.0000031|DipoleDeriv=0.1619659,-0.0605473,-0.0001201,0.0312893,-0. 0085565,-0.0000887,-0.0002967,0.0002201,-0.187264,0.0102398,0.266423,- 0.0000597,0.0769977,0.133077,-0.0000714,-0.0000127,-0.0002195,-0.12281 69,0.0102651,-0.266432,0.0000563,-0.0770067,0.1330517,-0.0000682,0.000 0053,-0.0002156,-0.1228169,0.1619638,0.0605599,0.0001072,-0.0312767,-0 .0085544,-0.0000806,0.0002822,0.0002193,-0.187264,0.0162724,-0.0142339 ,0.000021,-0.0192268,-0.1530798,0.0000685,0.0000364,0.0000602,0.105924 1,-0.1076466,-0.0856281,0.0000641,-0.0743434,-0.0137718,0.0000543,0.00 00438,0.0000856,0.1210417,-0.1076584,0.0856212,-0.0000571,0.0743365,-0 .01376,0.0000519,-0.0000344,0.0000816,0.1210417,0.0162699,0.0142464,-0 .0000181,0.0192392,-0.1530773,0.0000643,-0.0000337,0.0000564,0.1059241 ,0.0221281,-0.0218977,0.0000886,-0.0368133,0.0215334,0.0000457,0.00012 47,-0.0000838,0.2152965,-0.0515752,0.0690424,-0.0767757,0.0070439,0.01 03287,0.0506816,-0.1094529,0.0776216,-0.0658838,-0.0513923,0.0689621,0 .0767768,0.0067397,0.0104769,-0.0506904,0.1094867,-0.0776864,-0.066297 6,0.0221238,0.0218977,-0.0000788,0.0368133,0.0215377,0.0000427,-0.0001 104,-0.0000793,0.2152965,-0.0513942,-0.0689692,-0.0767747,-0.0067482,0 .0104697,-0.0506965,-0.1094832,-0.0776921,-0.0662886,-0.0515621,-0.069 0444,0.0767703,-0.0070445,0.0103247,0.0506868,0.1094449,0.077632,-0.06 58929|Polar=69.9775837,-0.0000099,70.2224598,-0.0005384,-0.0047503,33. 0323628|PG=C01 [X(C6H8)]|NImag=1||0.72046126,-0.14288734,0.70748455,-0 .00011517,-0.00012767,0.13912547,-0.42154449,0.18898478,0.00002261,0.8 2456628,0.17567346,-0.22157895,0.00000153,-0.06383419,0.63256949,0.000 01590,0.00001207,-0.05246089,-0.00010729,-0.00014648,0.12369928,0.0099 3191,0.02586257,-0.00000146,-0.11024497,0.01572466,-0.00000689,0.82455 695,0.02644118,-0.03647544,0.00001637,-0.01571486,-0.24333216,0.000069 38,0.06384836,0.63257891,-0.00000632,0.00000503,0.00807370,0.00000887, 0.00006832,-0.06071216,0.00008780,-0.00014529,0.12369926,-0.00505123,0 .00835012,-0.00001137,0.00993576,-0.02643777,0.00000608,-0.42151772,-0 .17568822,-0.00000728,0.72044026,-0.00835066,0.00223943,0.00000265,-0. 02585916,-0.03647929,0.00000551,-0.18899954,-0.22160581,0.00001551,0.1 4288836,0.70750560,0.00001161,0.00000248,0.00233567,0.00000114,0.00001 717,0.00807370,-0.00001437,0.00000426,-0.05246088,0.00009882,-0.000123 46,0.13912546,-0.05771014,-0.00823294,0.00001010,0.00389571,0.03042529 ,-0.00000760,-0.00430057,0.00062083,0.00000302,-0.00076232,0.00060238, -0.00000067,0.05854757,-0.00430922,-0.33301840,0.00007285,-0.00288682, -0.01431507,0.00000622,0.00346752,0.00109674,0.00000223,-0.00004713,0. 00077390,-0.00000048,0.00508404,0.35424169,0.00001323,0.00007287,-0.03 487935,-0.00000261,0.00000113,0.00558259,0.00000309,0.00000210,0.01127 085,0.00000111,0.00000038,-0.00034514,-0.00000845,-0.00008179,0.023019 53,-0.02263458,-0.01560563,0.00001094,-0.27155241,-0.11607101,0.000075 19,0.00342211,0.00291359,-0.00000130,0.00086578,0.00053081,0.00000008, 0.00112529,0.00031950,-0.00000141,0.28993509,0.01760005,0.01175595,-0. 00000680,-0.11722845,-0.12228174,0.00005045,-0.02933535,-0.01053865,0. 00000829,0.00258084,-0.00579580,0.00000291,-0.00008990,0.00119153,-0.0 0000259,0.12444416,0.12665572,-0.00000064,0.00000061,0.00344778,0.0000 7454,0.00004920,-0.03630494,0.00000933,0.00000235,0.00196661,-0.000001 42,0.00000314,0.00098951,-0.00000175,-0.00000224,-0.00725518,-0.000084 34,-0.00005451,0.02508755,0.00086601,-0.00053031,-0.00000005,0.0034201 7,-0.00291256,0.00000124,-0.27156958,0.11606002,-0.00006722,-0.0226344 4,0.01560310,-0.00000993,0.00010004,-0.00015937,-0.00000021,0.00067748 ,0.00054207,0.00000006,0.28995342,-0.00258035,-0.00579603,0.00000303,0 .02933638,-0.01053670,0.00000721,0.11721746,-0.12226457,0.00004624,-0. 01760258,0.01175580,-0.00000615,0.00158188,-0.00083206,-0.00000095,-0. 00054210,0.00114883,-0.00000079,-0.12443214,0.12663740,0.00000139,0.00 000307,0.00098951,-0.00000920,0.00000258,0.00196661,-0.00006645,0.0000 4476,-0.03630494,0.00000123,0.00000029,0.00344778,-0.00000063,0.000000 16,0.00028513,-0.00000012,-0.00000081,-0.00051412,0.00007537,-0.000050 02,0.02508754,-0.00076228,-0.00060250,0.00000068,-0.00430027,-0.000621 23,-0.00000261,0.00389774,-0.03042395,0.00000732,-0.05771107,0.0082532 1,-0.00000940,0.00034131,-0.00003642,0.00000042,0.00010014,-0.00158181 ,0.00000065,0.00112531,0.00008990,0.00000151,0.05854832,0.00004702,0.0 0077386,-0.00000047,-0.00346792,0.00109644,0.00000208,0.00288816,-0.01 431710,0.00000588,0.00432949,-0.33301748,0.00006779,0.00003646,-0.0000 8048,-0.00000035,0.00015944,-0.00083217,0.00000016,-0.00031951,0.00119 151,-0.00000207,-0.00510580,0.35424094,-0.00000123,0.00000045,-0.00034 514,-0.00000272,0.00000206,0.01127085,0.00000287,0.00000187,0.00558259 ,-0.00001272,0.00006751,-0.03487934,-0.00000048,-0.00000039,-0.0017559 6,0.00000023,-0.00000095,0.00028513,0.00000118,-0.00000251,-0.00725518 ,0.00000734,-0.00007624,0.02301953,-0.18148925,-0.04498123,0.00004655, -0.03344694,-0.00773123,0.00002298,0.00119493,-0.00441163,-0.00000274, 0.00520044,0.02949610,0.00000681,0.00212642,0.00162280,-0.00000682,-0. 00067314,0.00206264,0.00000449,0.00039751,-0.00036931,-0.00000141,-0.0 0513722,0.00220180,-0.00000076,0.50757364,-0.04509387,-0.11758061,0.00 002957,0.01237494,0.01899858,-0.00001062,-0.00416340,-0.00168634,-0.00 000310,0.01064857,-0.01547654,0.00000720,-0.02907397,-0.01031183,0.000 01076,0.00378009,-0.00169607,0.00000297,-0.00061304,-0.00020121,-0.000 00011,-0.00007709,0.00165537,0.00000246,-0.03152890,0.46723163,0.00005 187,0.00001613,-0.07250045,0.00001178,0.00000925,0.00703581,-0.0000059 1,-0.00000860,-0.00799676,0.00001312,0.00002661,-0.00106178,-0.0000000 6,0.00000004,0.00216623,-0.00000072,0.00000416,0.01306761,-0.00000043, 0.00000022,-0.00022726,-0.00000790,0.00000446,0.00131125,0.00007231,-0 .00003194,0.54877323,-0.02323569,0.01009978,-0.02568754,-0.00173880,-0 .00452632,-0.00020077,0.00077454,-0.00021153,-0.00088018,-0.00041166,0 .00051751,0.00032937,0.00091301,-0.00037210,0.00075359,-0.00081689,0.0 0041629,0.00255534,-0.00001517,0.00009657,-0.00010515,-0.00002442,0.00 005361,-0.00026114,-0.10861005,0.04357442,-0.10292834,0.12158288,-0.00 504143,0.00680348,-0.01183097,-0.00253292,-0.00016589,0.00018887,0.000 40171,-0.00106235,-0.00098321,-0.00208739,-0.00297239,0.00065697,0.000 65168,0.00030439,0.00018359,-0.00019231,0.00019066,0.00112709,0.000078 95,0.00010685,0.00006756,0.00116952,-0.00050418,0.00068664,0.03936408, -0.07520552,0.06482354,-0.04243169,0.08526196,0.00006836,-0.00119153,0 .00403266,0.00063934,-0.00084794,-0.00008412,0.00016589,-0.00012607,0. 00000757,0.00071307,-0.00058997,-0.00038347,-0.00062608,-0.00036692,0. 00031919,0.00002202,0.00007107,-0.00028111,-0.00002705,0.00002791,0.00 000872,0.00005052,-0.00008990,-0.00001778,-0.10072474,0.06731865,-0.20 920677,0.11153685,-0.07055145,0.22553289,-0.02320887,0.01007231,0.0257 3001,-0.00173420,-0.00452292,0.00020254,0.00077530,-0.00021018,0.00088 137,-0.00041414,0.00051790,-0.00033111,0.00090960,-0.00037291,-0.00075 345,-0.00081590,0.00041337,-0.00255783,-0.00001528,0.00009666,0.000105 03,-0.00002460,0.00005406,0.00026071,-0.10829684,0.04338650,0.10281425 ,0.00970794,-0.00534280,-0.01406081,0.12124188,-0.00501826,0.00679721, 0.01183463,-0.00253023,-0.00016186,-0.00018516,0.00040371,-0.00106476, 0.00098660,-0.00207870,-0.00295338,-0.00065916,0.00065233,0.00030136,- 0.00018759,-0.00019191,0.00018950,-0.00112761,0.00007874,0.00010657,-0 .00006779,0.00116521,-0.00050261,-0.00068650,0.03916385,-0.07508000,-0 .06473739,-0.00534407,0.00339724,0.00821787,-0.04220831,0.08512098,-0. 00002019,0.00118502,0.00401310,-0.00064390,0.00085959,-0.00008424,-0.0 0016789,0.00011848,0.00000670,-0.00070741,0.00058343,-0.00038682,0.000 62597,0.00036692,0.00031807,-0.00002093,-0.00007142,-0.00027910,0.0000 2710,-0.00002794,0.00000880,-0.00004893,0.00008871,-0.00001944,0.10058 314,-0.06724355,-0.20961303,0.01400452,-0.00818318,-0.02524472,-0.1114 0814,0.07048235,0.22597634,0.00520339,-0.02949458,-0.00000705,0.001194 30,0.00441184,0.00000241,-0.03344660,0.00772737,-0.00002160,-0.1814958 4,0.04497650,-0.00004238,-0.00513707,-0.00220230,0.00000110,0.00039744 ,0.00036935,0.00000143,-0.00067271,-0.00206256,-0.00000401,0.00212440, -0.00162189,0.00000687,-0.07906926,-0.00464610,-0.00001817,0.00011596, 0.01480008,0.00192765,0.00011174,0.01474322,-0.00190971,0.50756895,-0. 01064705,-0.01547950,0.00000764,0.00416361,-0.00168571,-0.00000284,-0. 01237880,0.01899824,-0.00001000,0.04508914,-0.11757397,0.00002718,0.00 007659,0.00165521,0.00000218,0.00061309,-0.00020114,-0.00000015,-0.003 78002,-0.00169650,0.00000288,0.02907488,-0.01030981,0.00000945,0.00465 234,-0.16383224,-0.00005987,-0.00071293,-0.01341747,-0.00197844,-0.000 71692,-0.01339566,0.00195568,0.03153189,0.46723626,-0.00001308,0.00002 791,-0.00106178,0.00000548,-0.00000886,-0.00799676,-0.00001059,0.00000 916,0.00703581,-0.00004775,0.00001409,-0.07250045,0.00000819,0.0000045 7,0.00131125,0.00000041,0.00000021,-0.00022726,0.00000097,0.00000407,0 .01306761,0.00000034,-0.00000003,0.00216623,0.00001763,-0.00005940,-0. 07542064,-0.00002699,0.02321814,0.00184513,0.00002904,-0.02326625,0.00 182743,-0.00006829,-0.00003152,0.54877326,-0.00041423,-0.00051770,0.00 033116,0.00077529,0.00021031,-0.00088144,-0.00173480,0.00452290,-0.000 20251,-0.02320938,-0.01007469,-0.02572963,-0.00002452,-0.00005403,-0.0 0026066,-0.00001526,-0.00009667,-0.00010502,-0.00081584,-0.00041349,0. 00255789,0.00090965,0.00037295,0.00075346,0.00011283,0.00071806,-0.000 02721,0.00188526,0.00076709,0.00061295,-0.00012187,0.00039998,0.000298 78,-0.10830062,-0.04339260,-0.10281423,0.12124634,0.00207883,-0.002953 27,-0.00065922,-0.00040351,-0.00106483,0.00098649,0.00253020,-0.000161 25,-0.00018528,0.00501641,0.00679689,0.01183255,-0.00116519,-0.0005027 1,-0.00068646,-0.00007875,0.00010656,-0.00006779,0.00019182,0.00018950 ,-0.00112742,-0.00065228,0.00030137,-0.00018747,-0.01474330,-0.0133963 5,-0.02326551,-0.00076441,0.00137761,-0.00024629,-0.00039969,-0.004132 15,-0.00035753,-0.03916995,-0.07508720,-0.06474408,0.04221494,0.085127 81,0.00070733,0.00058353,-0.00038686,0.00016786,0.00011851,0.00000673, 0.00064386,0.00085943,-0.00008426,0.00002144,0.00118544,0.00401419,0.0 0004893,0.00008872,-0.00001943,-0.00002710,-0.00002794,0.00000880,0.00 002097,-0.00007140,-0.00027920,-0.00062602,0.00036686,0.00031808,0.001 90981,0.00195576,0.00182748,0.00061243,0.00024338,0.00253273,-0.000298 70,-0.00035756,0.00094407,-0.10058313,-0.06724961,-0.20960300,0.111407 95,0.07048950,0.22596539,-0.00041181,-0.00051733,-0.00032941,0.0007745 7,0.00021167,0.00088026,-0.00173924,0.00452612,0.00020077,-0.02323443, -0.01010182,0.02568966,-0.00002432,-0.00005358,0.00026109,-0.00001516, -0.00009658,0.00010514,-0.00081691,-0.00041632,-0.00255545,0.00091301, 0.00037214,-0.00075361,0.00011694,0.00071378,0.00002540,-0.00012691,0. 00039544,-0.00029798,0.00188524,0.00076447,-0.00061243,-0.10859408,-0. 04357323,0.10291887,0.00970716,0.00534485,-0.01400562,0.12156594,0.002 08764,-0.00297227,0.00065686,-0.00040165,-0.00106230,-0.00098318,0.002 53272,-0.00016545,0.00018878,0.00503886,0.00680305,-0.01182926,-0.0011 6947,-0.00050426,0.00068672,-0.00007896,0.00010683,0.00006758,0.000192 25,0.00019062,0.00112691,-0.00065164,0.00030434,0.00018360,-0.01479801 ,-0.01341885,0.02321889,-0.00039514,-0.00411438,0.00035301,-0.00076707 ,0.00137755,0.00024344,-0.03936288,-0.07521050,0.06483201,0.00534295,0 .00339803,-0.00818462,0.04243039,0.08526759,-0.00071306,-0.00058997,-0 .00038343,-0.00016589,-0.00012607,0.00000754,-0.00063925,-0.00084819,- 0.00008411,-0.00006694,-0.00119113,0.00403157,-0.00005051,-0.00008989, -0.00001779,0.00002705,0.00002792,0.00000872,-0.00002199,0.00007109,-0 .00028101,0.00062608,-0.00036689,0.00031918,-0.00192726,-0.00197865,0. 00184509,0.00029800,0.00035302,0.00093906,-0.00061292,-0.00024644,0.00 253286,0.10071488,0.06732742,-0.20921683,0.01405851,0.00821849,-0.0252 4472,-0.11152670,-0.07056073,0.22554387||0.00013407,0.00000364,0.00000 261,-0.00009416,0.00017106,-0.00000277,-0.00009416,-0.00017108,0.00000 303,0.00013411,-0.00000362,-0.00000256,-0.00000247,-0.00001210,0.00000 200,0.00002157,-0.00003401,0.00000085,0.00002157,0.00003401,-0.0000007 9,-0.00000247,0.00001210,-0.00000238,-0.00010660,-0.00013634,-0.000001 04,0.00002613,-0.00001052,0.00000035,0.00002145,-0.00001039,-0.0000064 9,-0.00010662,0.00013635,0.00000064,0.00002136,0.00001024,0.00000669,0 .00002622,0.00001067,-0.00000015|||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 7 minutes 31.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:55:50 2018.