Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5040. 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 18-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G (d).chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 2.95623 -0.21899 0.14667 H 2.97495 -1.29346 0.15383 H 3.87299 0.27449 0.4078 C 1.87026 0.45415 -0.16916 H 1.89043 1.53089 -0.16536 C 0.54392 -0.1696 -0.52752 H 0.21002 0.19796 -1.49286 H 0.64935 -1.24659 -0.60292 C -0.5439 0.16967 0.52749 H -0.64933 1.24666 0.6029 H -0.21005 -0.19791 1.49283 C -1.87017 -0.45414 0.16891 H -1.89022 -1.53089 0.16525 C -2.95633 0.21892 -0.14646 H -2.97516 1.29339 -0.15347 H -3.87305 -0.27462 -0.40755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3063 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8255 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8678 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6734 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8114 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5069 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9749 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9687 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3522 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7122 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3427 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4032 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4039 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3446 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3436 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7127 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9718 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9775 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5013 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8139 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8247 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8684 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3065 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9813 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.113 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2102 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1159 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2487 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7927 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6443 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8047 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2608 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3023 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2338 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.936 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9985 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8326 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9976 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.932 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9996 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8298 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2358 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3124 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6756 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2533 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7587 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.7931 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2189 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0853 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1293 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.966 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1806 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956232 -0.218993 0.146675 2 1 0 2.974950 -1.293458 0.153828 3 1 0 3.872987 0.274491 0.407797 4 6 0 1.870256 0.454149 -0.169161 5 1 0 1.890431 1.530886 -0.165363 6 6 0 0.543922 -0.169597 -0.527523 7 1 0 0.210022 0.197955 -1.492861 8 1 0 0.649347 -1.246589 -0.602924 9 6 0 -0.543900 0.169672 0.527485 10 1 0 -0.649330 1.246660 0.602901 11 1 0 -0.210049 -0.197906 1.492831 12 6 0 -1.870166 -0.454138 0.168914 13 1 0 -1.890221 -1.530887 0.165246 14 6 0 -2.956330 0.218920 -0.146463 15 1 0 -2.975162 1.293393 -0.153470 16 1 0 -3.873054 -0.274624 -0.407549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073383 1.824673 0.000000 4 C 1.316137 2.092559 2.091910 0.000000 5 H 2.072529 3.042201 2.416107 1.076934 0.000000 6 C 2.505239 2.763549 3.486361 1.508855 2.199066 7 H 3.225460 3.546932 4.127429 2.138737 2.522446 8 H 2.634306 2.446079 3.705010 2.138055 3.073454 9 C 3.542174 3.829188 4.419751 2.528713 2.873832 10 H 3.918719 4.448514 4.629744 2.751812 2.668595 11 H 3.440627 3.624553 4.251075 2.741361 3.185961 12 C 4.832174 4.917300 5.794115 3.863940 4.265461 13 H 5.020907 4.870975 6.044236 4.265370 4.876175 14 C 5.935999 6.128422 6.851997 4.832368 5.021226 15 H 6.128526 6.495388 6.946245 4.917586 4.871400 16 H 6.851964 6.946102 7.808167 5.794269 6.044525 6 7 8 9 10 6 C 0.000000 7 H 1.085570 0.000000 8 H 1.084764 1.752627 0.000000 9 C 1.552901 2.156617 2.169668 0.000000 10 H 2.169675 2.496094 3.058900 1.084761 0.000000 11 H 2.156641 3.040974 2.496094 1.085570 1.752630 12 C 2.528598 2.741150 2.751665 1.508872 2.138107 13 H 2.873689 3.185786 2.668392 2.199022 3.073454 14 C 3.542304 3.440787 3.918798 2.505285 2.634397 15 H 3.829387 3.624823 4.448660 2.763599 2.446176 16 H 4.419853 4.251205 4.629795 3.486396 3.705093 11 12 13 14 15 11 H 0.000000 12 C 2.138784 0.000000 13 H 2.522359 1.076942 0.000000 14 C 3.225382 1.316139 2.072577 0.000000 15 H 3.546847 2.092561 3.042241 1.074660 0.000000 16 H 4.127340 2.091912 2.416179 1.073375 1.824676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.956232 0.218993 -0.146675 2 1 0 2.974950 1.293458 -0.153828 3 1 0 3.872987 -0.274491 -0.407797 4 6 0 1.870256 -0.454149 0.169161 5 1 0 1.890431 -1.530886 0.165363 6 6 0 0.543922 0.169597 0.527523 7 1 0 0.210022 -0.197955 1.492861 8 1 0 0.649347 1.246589 0.602924 9 6 0 -0.543900 -0.169672 -0.527485 10 1 0 -0.649330 -1.246660 -0.602901 11 1 0 -0.210049 0.197906 -1.492831 12 6 0 -1.870166 0.454138 -0.168914 13 1 0 -1.890221 1.530887 -0.165246 14 6 0 -2.956330 -0.218920 0.146463 15 1 0 -2.975162 -1.293393 0.153470 16 1 0 -3.873054 0.274624 0.407549 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046430 1.3638666 1.3466536 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0948981489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609555229 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77126 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38037 -0.35148 -0.34129 Alpha occ. eigenvalues -- -0.32615 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24097 0.29673 0.31579 Alpha virt. eigenvalues -- 0.37758 0.38181 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53212 0.54911 0.58117 0.60413 0.60611 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70105 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91331 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97901 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18439 1.19743 1.31239 1.32493 1.34810 Alpha virt. eigenvalues -- 1.37442 1.47140 1.49152 1.60030 1.61915 Alpha virt. eigenvalues -- 1.68260 1.71875 1.75974 1.84557 1.91066 Alpha virt. eigenvalues -- 1.92665 1.95282 2.00599 2.00714 2.02944 Alpha virt. eigenvalues -- 2.10828 2.14550 2.21394 2.25219 2.26407 Alpha virt. eigenvalues -- 2.37026 2.38051 2.43407 2.47891 2.51592 Alpha virt. eigenvalues -- 2.61160 2.64067 2.79177 2.80637 2.87310 Alpha virt. eigenvalues -- 2.94873 4.11923 4.14381 4.19007 4.33370 Alpha virt. eigenvalues -- 4.40025 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993769 0.370518 0.366700 0.696100 -0.049098 -0.032584 2 H 0.370518 0.575954 -0.045751 -0.035493 0.006652 -0.013609 3 H 0.366700 -0.045751 0.570550 -0.024936 -0.008988 0.005339 4 C 0.696100 -0.035493 -0.024936 4.758292 0.368941 0.389216 5 H -0.049098 0.006652 -0.008988 0.368941 0.610601 -0.057388 6 C -0.032584 -0.013609 0.005339 0.389216 -0.057388 5.051675 7 H 0.001490 0.000174 -0.000224 -0.031324 -0.002381 0.364676 8 H -0.007221 0.007239 0.000047 -0.037336 0.005550 0.369319 9 C -0.002432 0.000233 -0.000113 -0.043165 -0.001889 0.355107 10 H 0.000078 0.000025 0.000005 -0.002159 0.003952 -0.038306 11 H 0.002031 0.000100 -0.000066 0.000363 -0.000183 -0.043121 12 C -0.000024 -0.000013 0.000002 0.004244 0.000007 -0.043176 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002430 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001490 -0.007221 -0.002432 0.000078 0.002031 -0.000024 2 H 0.000174 0.007239 0.000233 0.000025 0.000100 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031324 -0.037336 -0.043165 -0.002159 0.000363 0.004244 5 H -0.002381 0.005550 -0.001889 0.003952 -0.000183 0.000007 6 C 0.364676 0.369319 0.355107 -0.038306 -0.043121 -0.043176 7 H 0.592124 -0.035781 -0.043125 -0.004712 0.006382 0.000364 8 H -0.035781 0.594864 -0.038309 0.005537 -0.004713 -0.002160 9 C -0.043125 -0.038309 5.051654 0.369320 0.364681 0.389218 10 H -0.004712 0.005537 0.369320 0.594856 -0.035782 -0.037335 11 H 0.006382 -0.004713 0.364681 -0.035782 0.592106 -0.031318 12 C 0.000364 -0.002160 0.389218 -0.037335 -0.031318 4.758284 13 H -0.000183 0.003953 -0.057390 0.005550 -0.002381 0.368940 14 C 0.002029 0.000078 -0.032581 -0.007217 0.001487 0.696099 15 H 0.000100 0.000025 -0.013608 0.007238 0.000174 -0.035489 16 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024935 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002430 0.000233 -0.000113 7 H -0.000183 0.002029 0.000100 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057390 -0.032581 -0.013608 0.005339 10 H 0.005550 -0.007217 0.007238 0.000047 11 H -0.002381 0.001487 0.000174 -0.000224 12 C 0.368940 0.696099 -0.035489 -0.024935 13 H 0.610597 -0.049096 0.006652 -0.008986 14 C -0.049096 4.993779 0.370516 0.366699 15 H 0.006652 0.370516 0.575950 -0.045750 16 H -0.008986 0.366699 -0.045750 0.570543 Mulliken charges: 1 1 C -0.339325 2 H 0.133969 3 H 0.137434 4 C -0.042718 5 H 0.124216 6 C -0.302949 7 H 0.150457 8 H 0.138901 9 C -0.302938 10 H 0.138903 11 H 0.150466 12 C -0.042708 13 H 0.124221 14 C -0.339338 15 H 0.133972 16 H 0.137438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 4 C 0.081498 6 C -0.013590 9 C -0.013570 12 C 0.081512 14 C -0.067928 Electronic spatial extent (au): = 908.1869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4322 YY= -35.6272 ZZ= -40.3330 XY= -0.1193 XZ= -1.2044 YZ= -0.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3014 YY= 2.5036 ZZ= -2.2022 XY= -0.1193 XZ= -1.2044 YZ= -0.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= -0.0001 ZZZ= -0.0003 XYY= -0.0001 XXY= -0.0007 XXZ= -0.0019 XZZ= 0.0005 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9018 YYYY= -98.7746 ZZZZ= -86.3414 XXXY= -6.2907 XXXZ= -27.7886 YYYX= 0.9410 YYYZ= -0.2289 ZZZX= 0.1043 ZZZY= -1.1445 XXYY= -182.6340 XXZZ= -209.6666 YYZZ= -33.1646 XXYZ= 1.1680 YYXZ= -0.2561 ZZXY= -0.1618 N-N= 2.130948981489D+02 E-N=-9.683902685832D+02 KE= 2.325011994212D+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 0.010376998 -0.004744338 0.002911066 2 1 0.000131455 -0.010011825 -0.000016910 3 1 0.008648999 0.004421432 0.002551316 4 6 -0.019009907 -0.001562189 -0.007128739 5 1 0.000415198 0.010238586 0.000308078 6 6 0.003565815 0.008486153 0.012493479 7 1 -0.002817887 0.002107098 -0.007740086 8 1 0.000990130 -0.008109610 -0.001391697 9 6 -0.003557927 -0.008485706 -0.012522237 10 1 -0.000993495 0.008111139 0.001391520 11 1 0.002813345 -0.002110327 0.007738505 12 6 0.019001374 0.001562918 0.007190108 13 1 -0.000416891 -0.010232647 -0.000328831 14 6 -0.010360054 0.004749258 -0.002926594 15 1 -0.000133317 0.010005187 0.000020306 16 1 -0.008653836 -0.004425130 -0.002549284 ------------------------------------------------------------------- Cartesian Forces: Max 0.019009907 RMS 0.007192976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022399740 RMS 0.005331023 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09093 Eigenvalues --- 0.12675 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27406 0.31464 0.31466 Eigenvalues --- 0.35330 0.35330 0.35425 0.35425 0.36366 Eigenvalues --- 0.36367 0.36647 0.36648 0.36806 0.36807 Eigenvalues --- 0.62903 0.62904 RFO step: Lambda=-4.26361200D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02368561 RMS(Int)= 0.00008847 Iteration 2 RMS(Cart)= 0.00009110 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 R2 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R3 2.48714 0.02240 0.00000 0.03537 0.03537 2.52251 R4 2.03511 0.01025 0.00000 0.02785 0.02785 2.06296 R5 2.85132 -0.00052 0.00000 -0.00162 -0.00162 2.84970 R6 2.05143 0.00846 0.00000 0.02367 0.02367 2.07510 R7 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R8 2.93456 0.00008 0.00000 0.00029 0.00029 2.93485 R9 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R10 2.05143 0.00846 0.00000 0.02366 0.02366 2.07509 R11 2.85135 -0.00053 0.00000 -0.00165 -0.00165 2.84971 R12 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 R13 2.48714 0.02239 0.00000 0.03536 0.03536 2.52250 R14 2.03081 0.01001 0.00000 0.02699 0.02699 2.05780 R15 2.02839 0.01005 0.00000 0.02698 0.02698 2.05537 A1 2.02993 -0.00010 0.00000 -0.00064 -0.00064 2.02929 A2 2.12626 -0.00024 0.00000 -0.00144 -0.00144 2.12482 A3 2.12699 0.00034 0.00000 0.00208 0.00208 2.12907 A4 2.08870 -0.00109 0.00000 -0.00533 -0.00533 2.08336 A5 2.17837 0.00159 0.00000 0.00707 0.00707 2.18544 A6 2.01598 -0.00050 0.00000 -0.00178 -0.00178 2.01419 A7 1.91942 -0.00056 0.00000 -0.00071 -0.00072 1.91870 A8 1.91932 -0.00119 0.00000 -0.00425 -0.00432 1.91500 A9 1.94346 0.00302 0.00000 0.01623 0.01619 1.95966 A10 1.87993 -0.00008 0.00000 -0.00965 -0.00967 1.87026 A11 1.89094 -0.00106 0.00000 -0.00488 -0.00490 1.88604 A12 1.90945 -0.00024 0.00000 0.00243 0.00240 1.91185 A13 1.90946 -0.00024 0.00000 0.00243 0.00240 1.91186 A14 1.89097 -0.00106 0.00000 -0.00490 -0.00492 1.88605 A15 1.94331 0.00305 0.00000 0.01635 0.01632 1.95963 A16 1.87994 -0.00007 0.00000 -0.00965 -0.00967 1.87027 A17 1.91937 -0.00120 0.00000 -0.00428 -0.00435 1.91502 A18 1.91947 -0.00057 0.00000 -0.00079 -0.00080 1.91867 A19 2.01588 -0.00049 0.00000 -0.00172 -0.00172 2.01416 A20 2.17841 0.00158 0.00000 0.00704 0.00704 2.18546 A21 2.08876 -0.00109 0.00000 -0.00538 -0.00538 2.08338 A22 2.12624 -0.00024 0.00000 -0.00143 -0.00143 2.12481 A23 2.12700 0.00034 0.00000 0.00207 0.00207 2.12907 A24 2.02993 -0.00010 0.00000 -0.00064 -0.00064 2.02930 D1 -3.14127 0.00003 0.00000 0.00030 0.00030 -3.14096 D2 0.01942 0.00009 0.00000 0.00297 0.00297 0.02239 D3 -0.00367 0.00005 0.00000 0.00065 0.00065 -0.00301 D4 -3.12616 0.00010 0.00000 0.00332 0.00332 -3.12284 D5 -2.18600 0.00056 0.00000 0.01601 0.01601 -2.16999 D6 -0.11855 -0.00060 0.00000 0.00114 0.00115 -0.11740 D7 2.00092 0.00030 0.00000 0.01211 0.01209 2.01301 D8 0.97398 0.00062 0.00000 0.01862 0.01862 0.99260 D9 3.04142 -0.00054 0.00000 0.00375 0.00376 3.04518 D10 -1.12229 0.00036 0.00000 0.01471 0.01470 -1.10759 D11 1.01637 -0.00033 0.00000 -0.00695 -0.00699 1.00938 D12 -1.02863 0.00049 0.00000 0.00603 0.00600 -1.02263 D13 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D14 -1.09664 -0.00082 0.00000 -0.01296 -0.01298 -1.10961 D15 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D16 1.02856 -0.00049 0.00000 -0.00597 -0.00595 1.02261 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09659 0.00082 0.00000 0.01298 0.01299 1.10958 D19 -1.01641 0.00033 0.00000 0.00699 0.00703 -1.00937 D20 1.12246 -0.00037 0.00000 -0.01506 -0.01505 1.10741 D21 -2.00147 -0.00030 0.00000 -0.01178 -0.01176 -2.01323 D22 -3.04129 0.00054 0.00000 -0.00404 -0.00405 -3.04535 D23 0.11796 0.00061 0.00000 -0.00075 -0.00076 0.11720 D24 -0.97377 -0.00063 0.00000 -0.01898 -0.01898 -0.99275 D25 2.18548 -0.00056 0.00000 -0.01569 -0.01569 2.16979 D26 -0.01894 -0.00009 0.00000 -0.00338 -0.00337 -0.02232 D27 3.12640 -0.00010 0.00000 -0.00360 -0.00360 3.12280 D28 3.14100 -0.00003 0.00000 0.00000 -0.00001 3.14099 D29 0.00315 -0.00004 0.00000 -0.00023 -0.00023 0.00292 Item Value Threshold Converged? Maximum Force 0.022400 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078324 0.001800 NO RMS Displacement 0.023651 0.001200 NO Predicted change in Energy=-2.158918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986806 -0.224086 0.145444 2 1 0 3.011611 -1.312741 0.148391 3 1 0 3.914435 0.279283 0.408342 4 6 0 1.879441 0.452303 -0.167727 5 1 0 1.898257 1.543774 -0.158852 6 6 0 0.551326 -0.169000 -0.520071 7 1 0 0.216758 0.193815 -1.501010 8 1 0 0.660960 -1.257664 -0.597869 9 6 0 -0.551321 0.169036 0.520065 10 1 0 -0.660965 1.257697 0.597875 11 1 0 -0.216781 -0.193801 1.501003 12 6 0 -1.879417 -0.452301 0.167696 13 1 0 -1.898129 -1.543773 0.158663 14 6 0 -2.986860 0.224046 -0.145270 15 1 0 -3.011735 1.312700 -0.148078 16 1 0 -3.914451 -0.279353 -0.408240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088942 0.000000 3 H 1.087653 1.848569 0.000000 4 C 1.334854 2.120641 2.122025 0.000000 5 H 2.098300 3.081174 2.446552 1.091669 0.000000 6 C 2.525373 2.794278 3.517585 1.507997 2.208687 7 H 3.249403 3.577910 4.162420 2.146852 2.539924 8 H 2.651482 2.466880 3.736276 2.143293 3.093815 9 C 3.579557 3.876634 4.468513 2.542027 2.889855 10 H 3.963156 4.505220 4.682681 2.772809 2.684044 11 H 3.478711 3.674793 4.299379 2.756131 3.201198 12 C 4.871623 4.966174 5.844814 3.880700 4.285064 13 H 5.060073 4.915183 6.096865 4.284960 4.903703 14 C 5.997502 6.199162 6.923685 4.871704 5.060261 15 H 6.199222 6.577350 7.024911 4.966314 4.915438 16 H 6.923653 7.024818 7.891156 5.844857 6.097013 6 7 8 9 10 6 C 0.000000 7 H 1.098095 0.000000 8 H 1.096933 1.766288 0.000000 9 C 1.553056 2.162246 2.180568 0.000000 10 H 2.180578 2.511487 3.082910 1.096932 0.000000 11 H 2.162255 3.057824 2.511474 1.098093 1.766292 12 C 2.542006 2.756084 2.772764 1.508000 2.143309 13 H 2.889724 3.201012 2.683866 2.208668 3.093819 14 C 3.579626 3.478810 3.963194 2.525381 2.651507 15 H 3.876753 3.674982 4.505305 2.794283 2.466899 16 H 4.468540 4.299410 4.682675 3.517591 3.736304 11 12 13 14 15 11 H 0.000000 12 C 2.146832 0.000000 13 H 2.539927 1.091669 0.000000 14 C 3.249331 1.334849 2.098307 0.000000 15 H 3.577818 2.120633 3.081176 1.088942 0.000000 16 H 4.162366 2.122022 2.446568 1.087653 1.848571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.987272 0.217521 -0.145910 2 1 0 3.014233 1.306101 -0.153693 3 1 0 3.913943 -0.288847 -0.406410 4 6 0 1.878519 -0.455275 0.170078 5 1 0 1.895174 -1.546809 0.166058 6 6 0 0.551580 0.170218 0.519431 7 1 0 0.216137 -0.187570 1.501917 8 1 0 0.663358 1.258997 0.592407 9 6 0 -0.551567 -0.170256 -0.519379 10 1 0 -0.663355 -1.259034 -0.592367 11 1 0 -0.216152 0.187553 -1.501864 12 6 0 -1.878487 0.455270 -0.170001 13 1 0 -1.895037 1.546806 -0.165824 14 6 0 -2.987317 -0.217485 0.145781 15 1 0 -3.014349 -1.306064 0.153425 16 1 0 -3.913952 0.288914 0.406353 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8660167 1.3407357 1.3226287 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4164356011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002147 -0.000009 0.000666 Ang= 0.26 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618496 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 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 -0.000553840 0.000962644 -0.000253769 2 1 -0.000348175 0.000285438 -0.000040097 3 1 -0.000527610 0.000036138 -0.000313997 4 6 -0.000935906 -0.001793141 -0.000333493 5 1 0.000664629 0.000002591 0.000380037 6 6 0.001018102 0.001726415 0.002974566 7 1 0.000048693 -0.000275885 -0.000771228 8 1 -0.000187488 -0.000442048 -0.000372231 9 6 -0.001020708 -0.001728587 -0.002976074 10 1 0.000186809 0.000442004 0.000372576 11 1 -0.000045445 0.000276668 0.000772405 12 6 0.000940664 0.001792566 0.000338693 13 1 -0.000666834 -0.000002772 -0.000380926 14 6 0.000553730 -0.000960634 0.000244804 15 1 0.000347028 -0.000285265 0.000041666 16 1 0.000526351 -0.000036131 0.000317069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976074 RMS 0.000926262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979263 RMS 0.000581608 Search for a local minimum. Step number 2 out of a maximum of 78 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3753D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22005 0.27310 0.30868 0.31465 Eigenvalues --- 0.34857 0.35330 0.35392 0.35425 0.36367 Eigenvalues --- 0.36370 0.36648 0.36699 0.36806 0.37721 Eigenvalues --- 0.62903 0.67122 RFO step: Lambda=-9.94455810D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01796. Iteration 1 RMS(Cart)= 0.00899228 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00004803 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05757 R2 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R3 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52015 R4 2.06296 0.00002 -0.00050 0.00111 0.00061 2.06357 R5 2.84970 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R6 2.07510 0.00058 -0.00043 0.00253 0.00210 2.07720 R7 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07461 R8 2.93485 -0.00154 -0.00001 -0.00552 -0.00552 2.92933 R9 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07460 R10 2.07509 0.00058 -0.00043 0.00253 0.00211 2.07720 R11 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R12 2.06296 0.00002 -0.00050 0.00111 0.00061 2.06357 R13 2.52250 -0.00198 -0.00064 -0.00172 -0.00236 2.52014 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05757 R15 2.05537 -0.00051 -0.00048 -0.00032 -0.00081 2.05456 A1 2.02929 0.00044 0.00001 0.00269 0.00270 2.03199 A2 2.12482 -0.00026 0.00003 -0.00163 -0.00160 2.12322 A3 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A4 2.08336 -0.00076 0.00010 -0.00486 -0.00477 2.07859 A5 2.18544 0.00000 -0.00013 0.00029 0.00016 2.18560 A6 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A7 1.91870 -0.00021 0.00001 -0.00114 -0.00113 1.91758 A8 1.91500 0.00003 0.00008 0.00120 0.00127 1.91627 A9 1.95966 0.00036 -0.00029 0.00338 0.00308 1.96274 A10 1.87026 -0.00024 0.00017 -0.00541 -0.00523 1.86503 A11 1.88604 0.00013 0.00009 0.00120 0.00129 1.88733 A12 1.91185 -0.00009 -0.00004 0.00034 0.00029 1.91214 A13 1.91186 -0.00009 -0.00004 0.00033 0.00028 1.91214 A14 1.88605 0.00012 0.00009 0.00119 0.00128 1.88733 A15 1.95963 0.00037 -0.00029 0.00340 0.00310 1.96273 A16 1.87027 -0.00024 0.00017 -0.00542 -0.00524 1.86503 A17 1.91502 0.00003 0.00008 0.00118 0.00126 1.91628 A18 1.91867 -0.00021 0.00001 -0.00111 -0.00110 1.91757 A19 2.01416 0.00077 0.00003 0.00466 0.00469 2.01885 A20 2.18546 0.00000 -0.00013 0.00028 0.00015 2.18561 A21 2.08338 -0.00077 0.00010 -0.00488 -0.00478 2.07860 A22 2.12481 -0.00026 0.00003 -0.00162 -0.00160 2.12322 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02930 0.00044 0.00001 0.00268 0.00270 2.03199 D1 -3.14096 -0.00001 -0.00001 0.00037 0.00036 -3.14060 D2 0.02239 -0.00008 -0.00005 -0.00319 -0.00323 0.01916 D3 -0.00301 -0.00010 -0.00001 -0.00239 -0.00241 -0.00542 D4 -3.12284 -0.00018 -0.00006 -0.00595 -0.00601 -3.12885 D5 -2.16999 0.00035 -0.00029 0.02093 0.02065 -2.14934 D6 -0.11740 -0.00005 -0.00002 0.01438 0.01436 -0.10304 D7 2.01301 0.00010 -0.00022 0.01796 0.01775 2.03076 D8 0.99260 0.00030 -0.00033 0.01760 0.01726 1.00986 D9 3.04518 -0.00010 -0.00007 0.01105 0.01098 3.05616 D10 -1.10759 0.00005 -0.00026 0.01463 0.01436 -1.09323 D11 1.00938 -0.00022 0.00013 -0.00406 -0.00393 1.00545 D12 -1.02263 0.00005 -0.00011 0.00155 0.00145 -1.02118 D13 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D14 -1.10961 -0.00027 0.00023 -0.00559 -0.00536 -1.11497 D15 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D16 1.02261 -0.00005 0.00011 -0.00155 -0.00144 1.02117 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10958 0.00027 -0.00023 0.00561 0.00538 1.11496 D19 -1.00937 0.00022 -0.00013 0.00404 0.00391 -1.00546 D20 1.10741 -0.00005 0.00027 -0.01457 -0.01430 1.09311 D21 -2.01323 -0.00010 0.00021 -0.01787 -0.01767 -2.03090 D22 -3.04535 0.00010 0.00007 -0.01101 -0.01093 -3.05628 D23 0.11720 0.00005 0.00001 -0.01431 -0.01429 0.10290 D24 -0.99275 -0.00030 0.00034 -0.01756 -0.01722 -1.00997 D25 2.16979 -0.00035 0.00028 -0.02086 -0.02058 2.14921 D26 -0.02232 0.00008 0.00006 0.00312 0.00317 -0.01914 D27 3.12280 0.00018 0.00006 0.00603 0.00609 3.12888 D28 3.14099 0.00001 0.00000 -0.00041 -0.00040 3.14059 D29 0.00292 0.00010 0.00000 0.00250 0.00251 0.00543 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025878 0.001800 NO RMS Displacement 0.008993 0.001200 NO Predicted change in Energy=-5.130148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988017 -0.223981 0.142696 2 1 0 3.014337 -1.312473 0.138850 3 1 0 3.915147 0.281501 0.401493 4 6 0 1.878290 0.450277 -0.161246 5 1 0 1.899069 1.541954 -0.145157 6 6 0 0.554015 -0.171480 -0.514195 7 1 0 0.226078 0.183224 -1.501564 8 1 0 0.662791 -1.261453 -0.587449 9 6 0 -0.554008 0.171479 0.514192 10 1 0 -0.662785 1.261451 0.587453 11 1 0 -0.226078 -0.183232 1.501562 12 6 0 -1.878281 -0.450280 0.161231 13 1 0 -1.899013 -1.541957 0.145029 14 6 0 -2.988051 0.223967 -0.142572 15 1 0 -3.014412 1.312458 -0.138601 16 1 0 -3.915181 -0.281522 -0.401358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088817 0.000000 3 H 1.087225 1.849647 0.000000 4 C 1.333604 2.118478 2.119893 0.000000 5 H 2.094563 3.077700 2.439701 1.091994 0.000000 6 C 2.521633 2.789537 3.512960 1.504945 2.209348 7 H 3.240018 3.564051 4.152170 2.144196 2.546544 8 H 2.648800 2.461683 3.733167 2.142220 3.095658 9 C 3.583342 3.882793 4.471930 2.539689 2.886265 10 H 3.966444 4.510827 4.685334 2.770491 2.679272 11 H 3.489783 3.692216 4.309975 2.755836 3.194402 12 C 4.871593 4.968057 5.844403 3.876444 4.281500 13 H 5.061634 4.918711 6.098790 4.281451 4.901035 14 C 5.999619 6.202299 6.924845 4.871637 5.061723 15 H 6.202332 6.581266 7.026618 4.968139 4.918842 16 H 6.924843 7.026586 7.891489 5.844441 6.098869 6 7 8 9 10 6 C 0.000000 7 H 1.099207 0.000000 8 H 1.097834 1.764488 0.000000 9 C 1.550134 2.161468 2.178878 0.000000 10 H 2.178881 2.513293 3.082628 1.097833 0.000000 11 H 2.161471 3.059003 2.513287 1.099207 1.764488 12 C 2.539683 2.755820 2.770482 1.504947 2.142223 13 H 2.886196 3.194297 2.679188 2.209340 3.095657 14 C 3.583394 3.489864 3.966490 2.521639 2.648806 15 H 3.882887 3.692372 4.510909 2.789545 2.461687 16 H 4.471974 4.310042 4.685373 3.512965 3.733174 11 12 13 14 15 11 H 0.000000 12 C 2.144196 0.000000 13 H 2.546571 1.091994 0.000000 14 C 3.239982 1.333603 2.094566 0.000000 15 H 3.563990 2.118475 3.077701 1.088817 0.000000 16 H 4.152137 2.119893 2.439706 1.087225 1.849648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.988566 0.213057 -0.147878 2 1 0 3.017467 1.301206 -0.172788 3 1 0 3.914537 -0.301279 -0.393021 4 6 0 1.877194 -0.450306 0.173526 5 1 0 1.895387 -1.542073 0.186293 6 6 0 0.554341 0.183693 0.509627 7 1 0 0.225405 -0.144021 1.505951 8 1 0 0.665690 1.274960 0.554080 9 6 0 -0.554327 -0.183697 -0.509586 10 1 0 -0.665677 -1.274964 -0.554045 11 1 0 -0.225399 0.144024 -1.505910 12 6 0 -1.877179 0.450303 -0.173472 13 1 0 -1.895324 1.542073 -0.186126 14 6 0 -2.988594 -0.213053 0.147793 15 1 0 -3.017535 -1.301203 0.172579 16 1 0 -3.914563 0.301290 0.392926 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0091463 1.3409131 1.3220373 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5665614178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010799 -0.000187 0.000117 Ang= 1.24 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686938 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 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 0.000273824 0.000060174 -0.000124227 2 1 -0.000071696 0.000193478 0.000052740 3 1 -0.000233569 -0.000049656 -0.000098123 4 6 -0.000278719 -0.000295342 -0.000182346 5 1 0.000112708 -0.000136971 0.000187431 6 6 0.000111882 0.000552413 0.000962155 7 1 0.000049651 -0.000183318 -0.000194232 8 1 -0.000018823 0.000016506 -0.000096569 9 6 -0.000112922 -0.000552392 -0.000963569 10 1 0.000018807 -0.000016165 0.000096895 11 1 -0.000049330 0.000183175 0.000194029 12 6 0.000280661 0.000294425 0.000184283 13 1 -0.000113699 0.000136961 -0.000187500 14 6 -0.000274177 -0.000059691 0.000124480 15 1 0.000071565 -0.000193279 -0.000053054 16 1 0.000233836 0.000049680 0.000097607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963569 RMS 0.000273877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410578 RMS 0.000142026 Search for a local minimum. Step number 3 out of a maximum of 78 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= -6.84D-05 DEPred=-5.13D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 5.6766D-01 1.8128D-01 Trust test= 1.33D+00 RLast= 6.04D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00649 0.01704 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03222 0.04059 Eigenvalues --- 0.04059 0.04992 0.05405 0.09172 0.09292 Eigenvalues --- 0.12813 0.12880 0.15568 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21286 0.21947 Eigenvalues --- 0.22000 0.22034 0.27161 0.31465 0.31894 Eigenvalues --- 0.35056 0.35330 0.35425 0.35481 0.36367 Eigenvalues --- 0.36433 0.36648 0.36713 0.36806 0.37341 Eigenvalues --- 0.62903 0.68137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.75897523D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51128 -0.51128 Iteration 1 RMS(Cart)= 0.01158787 RMS(Int)= 0.00004767 Iteration 2 RMS(Cart)= 0.00006726 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R3 2.52015 -0.00017 -0.00121 0.00086 -0.00035 2.51980 R4 2.06357 -0.00013 0.00031 -0.00045 -0.00013 2.06344 R5 2.84393 -0.00031 -0.00295 0.00057 -0.00238 2.84156 R6 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R7 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R8 2.92933 -0.00041 -0.00282 -0.00029 -0.00312 2.92621 R9 2.07460 -0.00001 0.00087 -0.00039 0.00048 2.07508 R10 2.07720 0.00010 0.00108 -0.00005 0.00103 2.07823 R11 2.84394 -0.00031 -0.00295 0.00057 -0.00238 2.84155 R12 2.06357 -0.00013 0.00031 -0.00045 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R14 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 A1 2.03199 0.00008 0.00138 -0.00017 0.00121 2.03320 A2 2.12322 -0.00002 -0.00082 0.00037 -0.00045 2.12277 A3 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A4 2.07859 -0.00024 -0.00244 -0.00044 -0.00288 2.07571 A5 2.18560 0.00015 0.00008 0.00108 0.00116 2.18677 A6 2.01886 0.00009 0.00239 -0.00064 0.00174 2.02060 A7 1.91758 -0.00010 -0.00058 -0.00011 -0.00070 1.91688 A8 1.91627 -0.00012 0.00065 -0.00108 -0.00043 1.91584 A9 1.96274 0.00033 0.00158 0.00215 0.00372 1.96646 A10 1.86503 -0.00007 -0.00268 -0.00136 -0.00404 1.86099 A11 1.88733 -0.00004 0.00066 -0.00017 0.00049 1.88782 A12 1.91214 -0.00003 0.00015 0.00041 0.00055 1.91269 A13 1.91214 -0.00003 0.00014 0.00041 0.00055 1.91269 A14 1.88733 -0.00004 0.00065 -0.00017 0.00048 1.88782 A15 1.96273 0.00033 0.00159 0.00215 0.00373 1.96647 A16 1.86503 -0.00007 -0.00268 -0.00136 -0.00404 1.86099 A17 1.91628 -0.00012 0.00064 -0.00107 -0.00044 1.91584 A18 1.91757 -0.00010 -0.00056 -0.00013 -0.00069 1.91688 A19 2.01885 0.00009 0.00240 -0.00064 0.00176 2.02061 A20 2.18561 0.00015 0.00008 0.00108 0.00116 2.18677 A21 2.07860 -0.00024 -0.00245 -0.00044 -0.00289 2.07571 A22 2.12322 -0.00002 -0.00082 0.00037 -0.00044 2.12277 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00138 -0.00017 0.00121 2.03320 D1 -3.14060 -0.00005 0.00019 -0.00217 -0.00199 3.14060 D2 0.01916 -0.00007 -0.00165 -0.00237 -0.00402 0.01514 D3 -0.00542 -0.00002 -0.00123 0.00030 -0.00093 -0.00636 D4 -3.12885 -0.00004 -0.00307 0.00010 -0.00296 -3.13182 D5 -2.14934 0.00019 0.01056 0.01390 0.02445 -2.12489 D6 -0.10304 -0.00002 0.00734 0.01154 0.01888 -0.08416 D7 2.03076 0.00009 0.00907 0.01277 0.02185 2.05260 D8 1.00986 0.00018 0.00883 0.01370 0.02252 1.03238 D9 3.05616 -0.00003 0.00561 0.01134 0.01695 3.07311 D10 -1.09323 0.00007 0.00734 0.01257 0.01992 -1.07331 D11 1.00545 -0.00006 -0.00201 -0.00038 -0.00240 1.00306 D12 -1.02118 0.00006 0.00074 0.00111 0.00185 -1.01933 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D14 -1.11497 -0.00011 -0.00274 -0.00149 -0.00423 -1.11920 D15 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D16 1.02117 -0.00006 -0.00074 -0.00110 -0.00184 1.01933 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11496 0.00011 0.00275 0.00149 0.00424 1.11920 D19 -1.00546 0.00006 0.00200 0.00039 0.00240 -1.00306 D20 1.09311 -0.00007 -0.00731 -0.01255 -0.01987 1.07324 D21 -2.03090 -0.00009 -0.00903 -0.01273 -0.02176 -2.05266 D22 -3.05628 0.00003 -0.00559 -0.01132 -0.01690 -3.07318 D23 0.10290 0.00002 -0.00731 -0.01149 -0.01880 0.08411 D24 -1.00997 -0.00018 -0.00880 -0.01368 -0.02248 -1.03245 D25 2.14921 -0.00019 -0.01052 -0.01385 -0.02437 2.12484 D26 -0.01914 0.00007 0.00162 0.00239 0.00400 -0.01514 D27 3.12888 0.00004 0.00311 -0.00017 0.00294 3.13182 D28 3.14059 0.00005 -0.00021 0.00221 0.00201 -3.14059 D29 0.00543 0.00002 0.00128 -0.00035 0.00094 0.00637 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031862 0.001800 NO RMS Displacement 0.011580 0.001200 NO Predicted change in Energy=-1.690399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993935 -0.224557 0.138201 2 1 0 3.023947 -1.312620 0.126723 3 1 0 3.919701 0.283292 0.395412 4 6 0 1.879907 0.447310 -0.154279 5 1 0 1.899109 1.538755 -0.128297 6 6 0 0.557536 -0.175083 -0.507882 7 1 0 0.236698 0.169879 -1.501622 8 1 0 0.666192 -1.265787 -0.573860 9 6 0 -0.557537 0.175068 0.507900 10 1 0 -0.666190 1.265772 0.573883 11 1 0 -0.236696 -0.169894 1.501639 12 6 0 -1.879912 -0.447318 0.154304 13 1 0 -1.899106 -1.538762 0.128258 14 6 0 -2.993953 0.224554 -0.138114 15 1 0 -3.023975 1.312616 -0.126584 16 1 0 -3.919722 -0.283291 -0.395321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088537 0.000000 3 H 1.086790 1.849730 0.000000 4 C 1.333420 2.117815 2.118920 0.000000 5 H 2.092590 3.075814 2.435826 1.091923 0.000000 6 C 2.521093 2.789246 3.511439 1.503686 2.209331 7 H 3.232174 3.552191 4.144407 2.142997 2.554105 8 H 2.647561 2.460085 3.731549 2.140993 3.095814 9 C 3.592955 3.896862 4.479958 2.540419 2.880885 10 H 3.975854 4.523844 4.693348 2.771770 2.673637 11 H 3.506982 3.718602 4.324899 2.757356 3.183997 12 C 4.878961 4.979692 5.850421 3.877089 4.278475 13 H 5.066466 4.928244 6.103258 4.278463 4.895239 14 C 6.011061 6.216764 6.934458 4.878974 5.066486 15 H 6.216772 6.597983 7.038936 4.979717 4.928275 16 H 6.934461 7.038934 7.899546 5.850434 6.103274 6 7 8 9 10 6 C 0.000000 7 H 1.099752 0.000000 8 H 1.098086 1.762482 0.000000 9 C 1.548485 2.160790 2.178022 0.000000 10 H 2.178023 2.514738 3.082425 1.098086 0.000000 11 H 2.160788 3.059268 2.514733 1.099753 1.762480 12 C 2.540423 2.757365 2.771778 1.503686 2.140991 13 H 2.880865 3.183963 2.673619 2.209333 3.095816 14 C 3.592981 3.507029 3.975884 2.521092 2.647556 15 H 3.896903 3.718678 4.523886 2.789247 2.460080 16 H 4.479980 4.324939 4.693376 3.511438 3.731544 11 12 13 14 15 11 H 0.000000 12 C 2.142997 0.000000 13 H 2.554130 1.091924 0.000000 14 C 3.232158 1.333420 2.092589 0.000000 15 H 3.552164 2.117816 3.075814 1.088537 0.000000 16 H 4.144394 2.118920 2.435823 1.086790 1.849730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.994633 0.207430 -0.149436 2 1 0 3.028130 1.294500 -0.194909 3 1 0 3.918752 -0.316144 -0.379624 4 6 0 1.878479 -0.444642 0.177689 5 1 0 1.894185 -1.536007 0.208860 6 6 0 0.558131 0.199632 0.498103 7 1 0 0.236256 -0.091826 1.508500 8 1 0 0.670283 1.291941 0.506925 9 6 0 -0.558124 -0.199625 -0.498077 10 1 0 -0.670273 -1.291934 -0.506904 11 1 0 -0.236245 0.091834 -1.508474 12 6 0 -1.878476 0.444642 -0.177670 13 1 0 -1.894173 1.536010 -0.208777 14 6 0 -2.994643 -0.207438 0.149393 15 1 0 -3.028150 -1.294510 0.194814 16 1 0 -3.918765 0.316133 0.379577 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1761764 1.3373758 1.3176592 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5458683836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012795 -0.000204 0.000244 Ang= 1.47 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=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611707164 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0103 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 0.000032416 -0.000152279 -0.000066195 2 1 0.000049268 0.000003184 0.000031893 3 1 0.000037567 0.000000158 -0.000017564 4 6 0.000193060 0.000251464 0.000146926 5 1 -0.000114789 -0.000030756 0.000018504 6 6 -0.000324340 -0.000224752 -0.000256989 7 1 0.000066279 0.000000641 0.000048327 8 1 0.000021537 0.000068122 0.000079197 9 6 0.000324408 0.000225131 0.000257758 10 1 -0.000021489 -0.000068231 -0.000079183 11 1 -0.000066361 -0.000000788 -0.000048515 12 6 -0.000193263 -0.000251539 -0.000148658 13 1 0.000114855 0.000030887 -0.000017625 14 6 -0.000032410 0.000152087 0.000066434 15 1 -0.000049204 -0.000003208 -0.000031735 16 1 -0.000037535 -0.000000121 0.000017422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324408 RMS 0.000130834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230507 RMS 0.000064155 Search for a local minimum. Step number 4 out of a maximum of 78 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= -2.02D-05 DEPred=-1.69D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.6766D-01 2.2171D-01 Trust test= 1.20D+00 RLast= 7.39D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00649 0.01694 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03225 0.04028 Eigenvalues --- 0.04030 0.05393 0.05419 0.09192 0.09334 Eigenvalues --- 0.12842 0.12908 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16879 0.21798 0.21943 Eigenvalues --- 0.22000 0.22038 0.27191 0.31465 0.33659 Eigenvalues --- 0.35279 0.35330 0.35425 0.35804 0.36367 Eigenvalues --- 0.36526 0.36648 0.36756 0.36806 0.37467 Eigenvalues --- 0.62903 0.69576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.95678280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34988 -0.47028 0.12041 Iteration 1 RMS(Cart)= 0.00594734 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R2 2.05373 0.00003 -0.00019 0.00018 -0.00001 2.05372 R3 2.51980 0.00016 0.00016 -0.00003 0.00013 2.51993 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R5 2.84156 0.00023 -0.00014 0.00037 0.00023 2.84179 R6 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R7 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R8 2.92621 0.00000 -0.00043 -0.00034 -0.00077 2.92544 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R11 2.84155 0.00023 -0.00014 0.00037 0.00023 2.84179 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00016 -0.00003 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05373 0.00003 -0.00019 0.00018 -0.00001 2.05372 A1 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03315 A2 2.12277 0.00007 0.00004 0.00032 0.00036 2.12313 A3 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07571 0.00011 -0.00043 0.00066 0.00023 2.07594 A5 2.18677 0.00000 0.00039 -0.00027 0.00011 2.18688 A6 2.02060 -0.00011 0.00005 -0.00036 -0.00031 2.02029 A7 1.91688 -0.00001 -0.00011 -0.00044 -0.00055 1.91633 A8 1.91584 -0.00001 -0.00030 0.00010 -0.00020 1.91564 A9 1.96646 -0.00005 0.00093 -0.00076 0.00017 1.96663 A10 1.86099 0.00002 -0.00078 0.00067 -0.00011 1.86088 A11 1.88782 0.00003 0.00002 0.00039 0.00041 1.88823 A12 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A13 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A14 1.88782 0.00003 0.00001 0.00039 0.00041 1.88822 A15 1.96647 -0.00005 0.00093 -0.00077 0.00017 1.96663 A16 1.86099 0.00002 -0.00078 0.00067 -0.00011 1.86088 A17 1.91584 -0.00001 -0.00030 0.00010 -0.00021 1.91563 A18 1.91688 -0.00001 -0.00011 -0.00044 -0.00055 1.91633 A19 2.02061 -0.00011 0.00005 -0.00036 -0.00031 2.02029 A20 2.18677 0.00000 0.00039 -0.00027 0.00011 2.18688 A21 2.07571 0.00011 -0.00043 0.00066 0.00023 2.07594 A22 2.12277 0.00007 0.00004 0.00032 0.00036 2.12313 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03315 D1 3.14060 0.00000 -0.00074 0.00087 0.00013 3.14073 D2 0.01514 -0.00003 -0.00102 -0.00114 -0.00216 0.01298 D3 -0.00636 -0.00001 -0.00004 -0.00033 -0.00036 -0.00672 D4 -3.13182 -0.00003 -0.00031 -0.00233 -0.00265 -3.13446 D5 -2.12489 0.00004 0.00607 0.00590 0.01197 -2.11292 D6 -0.08416 0.00006 0.00488 0.00652 0.01140 -0.07276 D7 2.05260 0.00005 0.00551 0.00622 0.01172 2.06433 D8 1.03238 0.00002 0.00580 0.00394 0.00974 1.04212 D9 3.07311 0.00003 0.00461 0.00456 0.00917 3.08228 D10 -1.07331 0.00002 0.00524 0.00426 0.00950 -1.06381 D11 1.00306 0.00002 -0.00036 0.00031 -0.00006 1.00300 D12 -1.01933 -0.00003 0.00047 -0.00078 -0.00030 -1.01963 D13 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D14 -1.11920 0.00005 -0.00084 0.00108 0.00025 -1.11896 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01933 0.00003 -0.00047 0.00077 0.00030 1.01963 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11920 -0.00005 0.00084 -0.00108 -0.00025 1.11895 D19 -1.00306 -0.00002 0.00037 -0.00032 0.00005 -1.00301 D20 1.07324 -0.00002 -0.00523 -0.00422 -0.00945 1.06380 D21 -2.05266 -0.00005 -0.00549 -0.00621 -0.01169 -2.06435 D22 -3.07318 -0.00003 -0.00460 -0.00452 -0.00912 -3.08230 D23 0.08411 -0.00006 -0.00486 -0.00651 -0.01137 0.07274 D24 -1.03245 -0.00002 -0.00579 -0.00390 -0.00969 -1.04214 D25 2.12484 -0.00004 -0.00605 -0.00589 -0.01194 2.11289 D26 -0.01514 0.00003 0.00102 0.00114 0.00216 -0.01298 D27 3.13182 0.00003 0.00029 0.00237 0.00266 3.13448 D28 -3.14059 0.00000 0.00075 -0.00090 -0.00015 -3.14073 D29 0.00637 0.00001 0.00003 0.00033 0.00035 0.00672 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015740 0.001800 NO RMS Displacement 0.005946 0.001200 NO Predicted change in Energy=-2.384726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996848 -0.225015 0.136250 2 1 0 3.029301 -1.312927 0.120275 3 1 0 3.922331 0.283860 0.392417 4 6 0 1.880627 0.445933 -0.150238 5 1 0 1.897597 1.537283 -0.119968 6 6 0 0.558936 -0.177421 -0.505208 7 1 0 0.241908 0.163535 -1.501592 8 1 0 0.667564 -1.268384 -0.566412 9 6 0 -0.558939 0.177403 0.505238 10 1 0 -0.667563 1.268367 0.566446 11 1 0 -0.241909 -0.163554 1.501621 12 6 0 -1.880635 -0.445941 0.150269 13 1 0 -1.897610 -1.537291 0.119978 14 6 0 -2.996859 0.225015 -0.136187 15 1 0 -3.029311 1.312926 -0.120185 16 1 0 -3.922350 -0.283853 -0.392341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849674 0.000000 4 C 1.333490 2.118069 2.118796 0.000000 5 H 2.092772 3.076063 2.435807 1.091901 0.000000 6 C 2.521339 2.789857 3.511544 1.503809 2.209216 7 H 3.228497 3.546822 4.140925 2.142733 2.556829 8 H 2.647247 2.459944 3.731263 2.140936 3.095814 9 C 3.597460 3.904452 4.483955 2.540323 2.876582 10 H 3.980348 4.530888 4.697518 2.771878 2.668994 11 H 3.515333 3.732290 4.332599 2.757766 3.178031 12 C 4.882504 4.985983 5.853688 3.877220 4.275657 13 H 5.067352 4.932017 6.104305 4.275660 4.890212 14 C 6.016750 6.224600 6.939603 4.882507 5.067348 15 H 6.224598 6.607549 7.046068 4.985988 4.932014 16 H 6.939609 7.046078 7.904250 5.853695 6.104302 6 7 8 9 10 6 C 0.000000 7 H 1.099790 0.000000 8 H 1.098065 1.762423 0.000000 9 C 1.548078 2.160767 2.177853 0.000000 10 H 2.177853 2.514870 3.082375 1.098065 0.000000 11 H 2.160765 3.059469 2.514866 1.099791 1.762422 12 C 2.540326 2.757769 2.771887 1.503809 2.140934 13 H 2.876581 3.178023 2.669000 2.209217 3.095814 14 C 3.597473 3.515356 3.980368 2.521338 2.647243 15 H 3.904471 3.732327 4.530913 2.789857 2.459939 16 H 4.483970 4.332624 4.697543 3.511543 3.731259 11 12 13 14 15 11 H 0.000000 12 C 2.142735 0.000000 13 H 2.556841 1.091901 0.000000 14 C 3.228490 1.333491 2.092771 0.000000 15 H 3.546810 2.118070 3.076063 1.088513 0.000000 16 H 4.140918 2.118796 2.435805 1.086782 1.849673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.997655 0.204567 -0.150102 2 1 0 3.034131 1.291075 -0.205150 3 1 0 3.921232 -0.323356 -0.372356 4 6 0 1.878979 -0.442127 0.179366 5 1 0 1.891911 -1.533181 0.220381 6 6 0 0.559626 0.207942 0.492671 7 1 0 0.241408 -0.066092 1.509126 8 1 0 0.672292 1.300165 0.482571 9 6 0 -0.559622 -0.207932 -0.492659 10 1 0 -0.672284 -1.300155 -0.482562 11 1 0 -0.241402 0.066104 -1.509114 12 6 0 -1.878979 0.442127 -0.179354 13 1 0 -1.891917 1.533182 -0.220348 14 6 0 -2.997658 -0.204577 0.150083 15 1 0 -3.034134 -1.291086 0.205103 16 1 0 -3.921242 0.323339 0.372324 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2482736 1.3356830 1.3154930 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5131507820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006381 -0.000077 0.000149 Ang= 0.73 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710833 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0103 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 -0.000029710 -0.000044840 -0.000062635 2 1 0.000024477 -0.000003452 0.000021386 3 1 0.000041074 -0.000005984 0.000026456 4 6 0.000222986 0.000127247 0.000048527 5 1 -0.000080401 -0.000015077 0.000010279 6 6 -0.000175498 -0.000181917 -0.000217516 7 1 0.000033325 0.000017651 0.000053083 8 1 0.000015020 0.000051220 0.000055008 9 6 0.000175927 0.000182353 0.000217457 10 1 -0.000014949 -0.000051224 -0.000055015 11 1 -0.000033708 -0.000017825 -0.000053308 12 6 -0.000223760 -0.000127301 -0.000048339 13 1 0.000080682 0.000015074 -0.000010289 14 6 0.000029772 0.000044600 0.000063408 15 1 -0.000024336 0.000003470 -0.000021611 16 1 -0.000040902 0.000006004 -0.000026891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223760 RMS 0.000092894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191506 RMS 0.000045410 Search for a local minimum. Step number 5 out of a maximum of 78 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 5 DE= -3.67D-06 DEPred=-2.38D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.6766D-01 1.1151D-01 Trust test= 1.54D+00 RLast= 3.72D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01704 0.01754 Eigenvalues --- 0.03141 0.03198 0.03198 0.03306 0.04026 Eigenvalues --- 0.04028 0.05314 0.05392 0.09196 0.09338 Eigenvalues --- 0.12843 0.12904 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16134 0.21760 0.21943 Eigenvalues --- 0.22000 0.22061 0.27534 0.31465 0.32412 Eigenvalues --- 0.35102 0.35330 0.35425 0.35448 0.36367 Eigenvalues --- 0.36416 0.36648 0.36706 0.36806 0.37774 Eigenvalues --- 0.62903 0.68521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.13205276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47677 -0.42031 -0.16552 0.10906 Iteration 1 RMS(Cart)= 0.00290543 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 R3 2.51993 0.00005 0.00030 -0.00028 0.00003 2.51996 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84179 0.00019 0.00061 0.00012 0.00073 2.84252 R6 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R8 2.92544 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R10 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R11 2.84179 0.00019 0.00061 0.00012 0.00073 2.84252 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00028 0.00002 2.51996 R14 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 A1 2.03315 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A2 2.12313 0.00002 0.00032 -0.00011 0.00021 2.12334 A3 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A4 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A5 2.18688 0.00000 0.00010 -0.00010 0.00000 2.18688 A6 2.02029 -0.00008 -0.00056 -0.00004 -0.00060 2.01969 A7 1.91633 -0.00001 -0.00018 -0.00024 -0.00042 1.91591 A8 1.91564 -0.00001 -0.00026 0.00007 -0.00018 1.91545 A9 1.96663 -0.00001 -0.00005 -0.00011 -0.00015 1.96647 A10 1.86088 0.00002 0.00029 0.00025 0.00054 1.86142 A11 1.88823 0.00000 0.00008 0.00008 0.00016 1.88838 A12 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A13 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A14 1.88822 0.00000 0.00008 0.00008 0.00016 1.88838 A15 1.96663 -0.00001 -0.00005 -0.00011 -0.00016 1.96648 A16 1.86088 0.00002 0.00029 0.00025 0.00054 1.86142 A17 1.91563 -0.00001 -0.00026 0.00008 -0.00018 1.91545 A18 1.91633 -0.00001 -0.00018 -0.00024 -0.00042 1.91591 A19 2.02029 -0.00008 -0.00056 -0.00004 -0.00060 2.01969 A20 2.18688 0.00000 0.00010 -0.00010 0.00000 2.18688 A21 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12313 0.00002 0.00032 -0.00011 0.00021 2.12334 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03315 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14073 -0.00002 -0.00009 -0.00073 -0.00082 3.13991 D2 0.01298 -0.00001 -0.00090 0.00017 -0.00073 0.01225 D3 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D4 -3.13446 0.00002 -0.00077 0.00097 0.00019 -3.13427 D5 -2.11292 0.00000 0.00484 0.00037 0.00520 -2.10772 D6 -0.07276 0.00002 0.00493 0.00057 0.00551 -0.06726 D7 2.06433 0.00001 0.00489 0.00051 0.00540 2.06972 D8 1.04212 0.00001 0.00403 0.00124 0.00527 1.04740 D9 3.08228 0.00003 0.00413 0.00145 0.00558 3.08786 D10 -1.06381 0.00002 0.00409 0.00138 0.00547 -1.05834 D11 1.00300 0.00002 0.00027 0.00001 0.00028 1.00328 D12 -1.01963 -0.00002 -0.00020 -0.00032 -0.00051 -1.02015 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -1.11896 0.00003 0.00046 0.00033 0.00079 -1.11817 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01963 0.00002 0.00020 0.00033 0.00052 1.02015 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 1.11895 -0.00003 -0.00046 -0.00032 -0.00078 1.11817 D19 -1.00301 -0.00002 -0.00027 0.00000 -0.00026 -1.00328 D20 1.06380 -0.00002 -0.00407 -0.00139 -0.00546 1.05834 D21 -2.06435 -0.00001 -0.00488 -0.00050 -0.00538 -2.06973 D22 -3.08230 -0.00003 -0.00411 -0.00146 -0.00557 -3.08787 D23 0.07274 -0.00002 -0.00492 -0.00056 -0.00548 0.06725 D24 -1.04214 -0.00001 -0.00401 -0.00125 -0.00526 -1.04741 D25 2.11289 0.00000 -0.00483 -0.00035 -0.00518 2.10771 D26 -0.01298 0.00001 0.00091 -0.00018 0.00073 -0.01224 D27 3.13448 -0.00002 0.00077 -0.00098 -0.00021 3.13427 D28 -3.14073 0.00002 0.00009 0.00074 0.00083 -3.13991 D29 0.00672 -0.00001 -0.00005 -0.00006 -0.00012 0.00661 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007695 0.001800 NO RMS Displacement 0.002905 0.001200 NO Predicted change in Energy=-7.125864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998417 -0.225218 0.134975 2 1 0 3.032046 -1.313055 0.116964 3 1 0 3.923637 0.283963 0.391738 4 6 0 1.881208 0.445271 -0.148787 5 1 0 1.896404 1.536538 -0.115896 6 6 0 0.559500 -0.178746 -0.504166 7 1 0 0.244149 0.160433 -1.501602 8 1 0 0.668126 -1.269766 -0.562623 9 6 0 -0.559508 0.178737 0.504209 10 1 0 -0.668134 1.269758 0.562666 11 1 0 -0.244156 -0.160441 1.501645 12 6 0 -1.881217 -0.445280 0.148832 13 1 0 -1.896412 -1.536547 0.115935 14 6 0 -2.998426 0.225210 -0.134925 15 1 0 -3.032056 1.313047 -0.116912 16 1 0 -3.923646 -0.283970 -0.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849568 0.000000 4 C 1.333504 2.118198 2.118891 0.000000 5 H 2.093120 3.076376 2.436454 1.091868 0.000000 6 C 2.521701 2.790331 3.512002 1.504195 2.209132 7 H 3.226934 3.544474 4.139882 2.142710 2.558085 8 H 2.647259 2.460047 3.731384 2.141070 3.095735 9 C 3.599770 3.908282 4.485790 2.540579 2.873962 10 H 3.982646 4.534414 4.699507 2.772199 2.666172 11 H 3.519412 3.738899 4.335883 2.758258 3.174614 12 C 4.884613 4.989409 5.855520 3.877822 4.274120 13 H 5.067475 4.933523 6.104366 4.274119 4.887029 14 C 6.019789 6.228668 6.942318 4.884614 5.067476 15 H 6.228668 6.612446 7.049780 4.989410 4.933525 16 H 6.942318 7.049780 7.906715 5.855521 6.104367 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097972 1.762642 0.000000 9 C 1.548158 2.160898 2.177930 0.000000 10 H 2.177930 2.514770 3.082377 1.097972 0.000000 11 H 2.160897 3.059558 2.514770 1.099712 1.762642 12 C 2.540580 2.758260 2.772200 1.504195 2.141070 13 H 2.873962 3.174613 2.666171 2.209133 3.095736 14 C 3.599772 3.519417 3.982648 2.521701 2.647259 15 H 3.908284 3.738904 4.534416 2.790330 2.460046 16 H 4.485791 4.335887 4.699508 3.512001 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142709 0.000000 13 H 2.558087 1.091868 0.000000 14 C 3.226933 1.333504 2.093120 0.000000 15 H 3.544472 2.118198 3.076376 1.088506 0.000000 16 H 4.139882 2.118891 2.436454 1.086841 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.999266 0.203141 -0.150334 2 1 0 3.037196 1.289342 -0.210119 3 1 0 3.922426 -0.326742 -0.369931 4 6 0 1.879462 -0.440931 0.180489 5 1 0 1.890342 -1.531809 0.225683 6 6 0 0.560287 0.212109 0.490193 7 1 0 0.243756 -0.053659 1.509282 8 1 0 0.673231 1.304080 0.470532 9 6 0 -0.560286 -0.212109 -0.490190 10 1 0 -0.673230 -1.304079 -0.470529 11 1 0 -0.243755 0.053659 -1.509279 12 6 0 -1.879462 0.440931 -0.180488 13 1 0 -1.890341 1.531810 -0.225677 14 6 0 -2.999267 -0.203141 0.150329 15 1 0 -3.037197 -1.289342 0.210113 16 1 0 -3.922427 0.326742 0.369929 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778110 1.3346987 1.3142987 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834552585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_anti_B3LYP_6-31G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003117 -0.000033 0.000076 Ang= 0.36 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611711664 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 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 -0.000014083 0.000014800 0.000008309 2 1 0.000002826 -0.000004366 -0.000005430 3 1 0.000008620 -0.000006330 -0.000004310 4 6 0.000019715 -0.000006585 0.000029389 5 1 -0.000008245 0.000003039 -0.000009738 6 6 -0.000012305 -0.000012871 -0.000034222 7 1 -0.000007000 0.000000508 0.000002665 8 1 0.000001936 0.000005523 0.000005789 9 6 0.000012313 0.000012836 0.000034429 10 1 -0.000001944 -0.000005555 -0.000005785 11 1 0.000007041 -0.000000492 -0.000002650 12 6 -0.000019810 0.000006694 -0.000029747 13 1 0.000008295 -0.000003063 0.000009885 14 6 0.000014144 -0.000014832 -0.000008552 15 1 -0.000002846 0.000004365 0.000005538 16 1 -0.000008655 0.000006328 0.000004428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034429 RMS 0.000012555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014790 RMS 0.000006223 Search for a local minimum. Step number 6 out of a maximum of 78 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 5 6 DE= -8.31D-07 DEPred=-7.13D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.89D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00649 0.01705 0.01770 Eigenvalues --- 0.03141 0.03198 0.03198 0.03351 0.04028 Eigenvalues --- 0.04034 0.04846 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12930 0.14604 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21607 0.21944 Eigenvalues --- 0.22000 0.22050 0.27262 0.30171 0.31465 Eigenvalues --- 0.35053 0.35330 0.35415 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36708 0.36806 0.37854 Eigenvalues --- 0.62903 0.68108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.08113533D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90487 0.19353 -0.12931 0.02710 0.00382 Iteration 1 RMS(Cart)= 0.00007615 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07814 R7 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07487 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R10 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07814 R11 2.84252 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 A2 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07654 0.00001 0.00007 0.00001 0.00009 2.07662 A5 2.18688 0.00000 -0.00003 0.00002 0.00000 2.18688 A6 2.01969 -0.00001 -0.00005 -0.00004 -0.00008 2.01961 A7 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A9 1.96647 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A15 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A16 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A18 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A19 2.01969 -0.00001 -0.00005 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00003 0.00002 0.00000 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A22 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 3.13991 0.00001 0.00015 0.00009 0.00025 3.14016 D2 0.01225 0.00000 -0.00001 0.00005 0.00005 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13427 -0.00001 -0.00016 -0.00004 -0.00020 -3.13447 D5 -2.10772 0.00000 -0.00015 0.00006 -0.00009 -2.10780 D6 -0.06726 0.00001 -0.00004 0.00008 0.00004 -0.06721 D7 2.06972 0.00000 -0.00010 0.00004 -0.00006 2.06966 D8 1.04740 -0.00001 -0.00031 0.00002 -0.00028 1.04712 D9 3.08786 0.00000 -0.00019 0.00004 -0.00015 3.08771 D10 -1.05834 0.00000 -0.00026 0.00000 -0.00026 -1.05860 D11 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D12 -1.02015 0.00000 -0.00004 0.00007 0.00003 -1.02012 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11817 0.00000 0.00010 -0.00002 0.00008 -1.11809 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02015 0.00000 0.00004 -0.00007 -0.00003 1.02012 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11817 0.00000 -0.00010 0.00002 -0.00008 1.11809 D19 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D20 1.05834 0.00000 0.00026 0.00000 0.00026 1.05860 D21 -2.06973 0.00000 0.00010 -0.00004 0.00006 -2.06967 D22 -3.08787 0.00000 0.00020 -0.00004 0.00016 -3.08771 D23 0.06725 -0.00001 0.00004 -0.00008 -0.00004 0.06721 D24 -1.04741 0.00001 0.00031 -0.00002 0.00029 -1.04712 D25 2.10771 0.00000 0.00015 -0.00006 0.00009 2.10780 D26 -0.01224 0.00000 0.00001 -0.00005 -0.00005 -0.01229 D27 3.13427 0.00001 0.00017 0.00004 0.00020 3.13447 D28 -3.13991 -0.00001 -0.00015 -0.00010 -0.00025 -3.14016 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.489475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4756 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6586 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8653 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9768 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2991 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7197 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7736 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7473 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6707 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6516 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1964 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.611 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.611 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1964 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6707 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6516 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7473 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7736 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7197 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2991 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6586 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9036 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7016 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3786 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5805 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7633 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8534 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5865 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0116 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9215 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6386 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4835 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4502 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0662 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4503 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0662 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4835 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6383 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5867 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9218 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8533 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.012 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7631 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7015 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5803 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9033 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998417 -0.225218 0.134975 2 1 0 3.032046 -1.313055 0.116964 3 1 0 3.923637 0.283963 0.391738 4 6 0 1.881208 0.445271 -0.148787 5 1 0 1.896404 1.536538 -0.115896 6 6 0 0.559500 -0.178746 -0.504166 7 1 0 0.244149 0.160433 -1.501602 8 1 0 0.668126 -1.269766 -0.562623 9 6 0 -0.559508 0.178737 0.504209 10 1 0 -0.668134 1.269758 0.562666 11 1 0 -0.244156 -0.160441 1.501645 12 6 0 -1.881217 -0.445280 0.148832 13 1 0 -1.896412 -1.536547 0.115935 14 6 0 -2.998426 0.225210 -0.134925 15 1 0 -3.032056 1.313047 -0.116912 16 1 0 -3.923646 -0.283970 -0.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849568 0.000000 4 C 1.333504 2.118198 2.118891 0.000000 5 H 2.093120 3.076376 2.436454 1.091868 0.000000 6 C 2.521701 2.790331 3.512002 1.504195 2.209132 7 H 3.226934 3.544474 4.139882 2.142710 2.558085 8 H 2.647259 2.460047 3.731384 2.141070 3.095735 9 C 3.599770 3.908282 4.485790 2.540579 2.873962 10 H 3.982646 4.534414 4.699507 2.772199 2.666172 11 H 3.519412 3.738899 4.335883 2.758258 3.174614 12 C 4.884613 4.989409 5.855520 3.877822 4.274120 13 H 5.067475 4.933523 6.104366 4.274119 4.887029 14 C 6.019789 6.228668 6.942318 4.884614 5.067476 15 H 6.228668 6.612446 7.049780 4.989410 4.933525 16 H 6.942318 7.049780 7.906715 5.855521 6.104367 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 1.097972 1.762642 0.000000 9 C 1.548158 2.160898 2.177930 0.000000 10 H 2.177930 2.514770 3.082377 1.097972 0.000000 11 H 2.160897 3.059558 2.514770 1.099712 1.762642 12 C 2.540580 2.758260 2.772200 1.504195 2.141070 13 H 2.873962 3.174613 2.666171 2.209133 3.095736 14 C 3.599772 3.519417 3.982648 2.521701 2.647259 15 H 3.908284 3.738904 4.534416 2.790330 2.460046 16 H 4.485791 4.335887 4.699508 3.512001 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142709 0.000000 13 H 2.558087 1.091868 0.000000 14 C 3.226933 1.333504 2.093120 0.000000 15 H 3.544472 2.118198 3.076376 1.088506 0.000000 16 H 4.139882 2.118891 2.436454 1.086841 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.999266 0.203141 -0.150334 2 1 0 3.037196 1.289342 -0.210119 3 1 0 3.922426 -0.326742 -0.369931 4 6 0 1.879462 -0.440931 0.180489 5 1 0 1.890342 -1.531809 0.225683 6 6 0 0.560287 0.212109 0.490193 7 1 0 0.243756 -0.053659 1.509282 8 1 0 0.673231 1.304080 0.470532 9 6 0 -0.560286 -0.212109 -0.490190 10 1 0 -0.673230 -1.304079 -0.470529 11 1 0 -0.243755 0.053659 -1.509279 12 6 0 -1.879462 0.440931 -0.180488 13 1 0 -1.890341 1.531810 -0.225677 14 6 0 -2.999267 -0.203141 0.150329 15 1 0 -3.037197 -1.289342 0.210113 16 1 0 -3.922427 0.326742 0.369929 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778110 1.3346987 1.3142987 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30463 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51937 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78460 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007048 0.368720 0.365375 0.685003 -0.047491 -0.032352 2 H 0.368720 0.574892 -0.043779 -0.035268 0.006120 -0.012404 3 H 0.365375 -0.043779 0.568447 -0.024693 -0.008205 0.004904 4 C 0.685003 -0.035268 -0.024693 4.770345 0.367102 0.388350 5 H -0.047491 0.006120 -0.008205 0.367102 0.610168 -0.056902 6 C -0.032352 -0.012404 0.004904 0.388350 -0.056902 5.054555 7 H 0.000818 0.000154 -0.000207 -0.032398 -0.001956 0.363114 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 9 C -0.001593 0.000191 -0.000103 -0.041027 -0.002107 0.351914 10 H 0.000082 0.000020 0.000005 -0.002063 0.004042 -0.038444 11 H 0.001650 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041027 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.000082 0.001650 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032398 -0.037931 -0.041027 -0.002063 0.000499 0.003959 5 H -0.001956 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363114 0.367800 0.351914 -0.038444 -0.043985 -0.041027 7 H 0.596248 -0.035502 -0.043985 -0.004589 0.006297 0.000499 8 H -0.035502 0.597681 -0.038444 0.005349 -0.004589 -0.002063 9 C -0.043985 -0.038444 5.054555 0.367800 0.363114 0.388350 10 H -0.004589 0.005349 0.367800 0.597681 -0.035502 -0.037931 11 H 0.006297 -0.004589 0.363114 -0.035502 0.596248 -0.032398 12 C 0.000499 -0.002063 0.388350 -0.037931 -0.032398 4.770345 13 H -0.000168 0.004042 -0.056902 0.005400 -0.001956 0.367102 14 C 0.001650 0.000082 -0.032352 -0.006769 0.000818 0.685003 15 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035268 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024693 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001956 0.000818 0.000154 -0.000207 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007049 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340444 2 H 0.134211 3 H 0.138251 4 C -0.041857 5 H 0.123963 6 C -0.301911 7 H 0.150010 8 H 0.137778 9 C -0.301911 10 H 0.137778 11 H 0.150010 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014123 9 C -0.014123 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1568 XZ= -1.1416 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4376 ZZ= -2.2944 XY= -0.1568 XZ= -1.1416 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5837 YYYY= -100.4455 ZZZZ= -83.7550 XXXY= -8.2901 XXXZ= -27.2982 YYYX= 1.2009 YYYZ= -0.9521 ZZZX= 0.3432 ZZZY= -0.9018 XXYY= -187.1113 XXZZ= -215.9196 YYZZ= -33.4063 XXYZ= -0.2068 YYXZ= -0.4440 ZZXY= -0.0971 N-N= 2.114834552585D+02 E-N=-9.649334667448D+02 KE= 2.322230618289D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H10|MM5713|18-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.9984172228,-0.2252178557,0.1349750823 |H,3.0320463884,-1.3130553351,0.1169639796|H,3.9236366578,0.2839626646 ,0.3917380692|C,1.881208433,0.445271097,-0.1487871124|H,1.8964043604,1 .5365382506,-0.1158957242|C,0.5595003997,-0.1787456638,-0.5041661279|H ,0.2441490955,0.1604325313,-1.5016024534|H,0.6681259137,-1.269766079,- 0.5626234055|C,-0.5595081348,0.1787372022,0.5042089076|H,-0.6681336892 ,1.2697576592,0.5626661419|H,-0.2441560158,-0.1604406292,1.5016451126| C,-1.8812165714,-0.4452796206,0.148832166|H,-1.896412097,-1.5365465721 ,0.1159350947|C,-2.9984263956,0.2252097988,-0.1349250893|H,-3.03205566 06,1.313047239,-0.1169121052|H,-3.9236455768,-0.2839702873,-0.39168986 6||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.553e-009| RMSF=1.256e-005|Dipole=0.0000008,0.,-0.0000018|Quadrupole=-0.1056624,1 .8403151,-1.7346527,0.0633272,0.8543562,-0.0753499|PG=C01 [X(C6H10)]|| @ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:58:13 2016.