Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5672. 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 20-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimising the Reactants and Products\hexadiene_anti_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.65713 1.06348 -1.67794 H -6.12413 0.13817 -1.74587 H -7.72713 1.06365 -1.67779 C -5.98165 2.23519 -1.59208 H -6.51465 3.1605 -1.52415 C -4.44165 2.23494 -1.5923 H -4.08477 2.82461 -0.77386 H -4.08504 2.64884 -2.5123 C -3.92854 0.79029 -1.44631 H -4.28528 0.20066 -2.26483 H -4.28528 0.37634 -0.52638 C -2.38854 0.79006 -1.44629 H -1.85551 -0.13513 -1.37689 C -1.70611 1.95762 -1.53388 H -2.23362 2.88595 -1.60352 H -0.63613 1.95112 -1.53339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.9681 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 110.0319 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -9.9681 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.0319 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -69.9681 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 170.0319 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0092 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9908 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9908 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9908 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0092 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9908 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9908 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9908 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0092 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -178.52 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 1.48 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -58.52 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 121.48 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 61.48 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -118.52 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.657129 1.063477 -1.677937 2 1 0 -6.124129 0.138169 -1.745869 3 1 0 -7.727129 1.063655 -1.677790 4 6 0 -5.981648 2.235194 -1.592085 5 1 0 -6.514649 3.160503 -1.524153 6 6 0 -4.441648 2.234939 -1.592296 7 1 0 -4.084772 2.824607 -0.773865 8 1 0 -4.085039 2.648840 -2.512304 9 6 0 -3.928536 0.790292 -1.446313 10 1 0 -4.285281 0.200662 -2.264830 11 1 0 -4.285277 0.376335 -0.526381 12 6 0 -2.388536 0.790059 -1.446293 13 1 0 -1.855512 -0.135127 -1.376885 14 6 0 -1.706115 1.957620 -1.533881 15 1 0 -2.233616 2.885947 -1.603524 16 1 0 -0.636135 1.951119 -1.533391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.245913 3.510088 4.145456 2.148263 2.565163 8 H 3.134516 3.323971 4.058823 2.148263 2.672311 9 C 2.752000 2.309898 3.815445 2.514809 3.508838 10 H 2.591246 1.911697 3.596622 2.733051 3.778802 11 H 2.724689 2.219290 3.693846 2.732903 3.703679 12 C 4.283609 3.803862 5.350610 3.875581 4.759189 13 H 4.958105 4.293242 6.000292 4.763374 5.708802 14 C 5.033169 4.782697 6.088719 4.284930 4.956715 15 H 4.784810 4.765148 5.788346 3.804123 4.290562 16 H 6.087789 5.783599 7.147772 5.353379 6.001635 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468788 1.070000 0.000000 11 H 2.148263 2.468904 3.024610 1.070000 1.747303 12 C 2.514809 2.732903 2.733052 1.540000 2.148263 13 H 3.514500 3.754098 3.743052 2.271265 2.608635 14 C 2.750175 2.643350 2.663528 2.511867 3.205196 15 H 2.302031 2.029501 2.076022 2.699859 3.443459 16 H 3.816538 3.637713 3.652401 3.492135 4.112830 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.624634 1.070000 0.000000 14 C 3.188667 1.355200 2.103938 0.000000 15 H 3.415802 2.107479 3.053066 1.070000 0.000000 16 H 4.100031 2.103938 2.421527 1.070000 1.852234 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 -2.463896 -0.509709 -0.066989 2 1 0 -1.909782 -1.417081 -0.187549 3 1 0 -3.532964 -0.538391 -0.032780 4 6 0 -1.816332 0.675716 0.042526 5 1 0 -2.370446 1.583088 0.163086 6 6 0 -0.277673 0.716996 -0.006710 7 1 0 0.090595 1.284730 0.822119 8 1 0 0.037768 1.174828 -0.920924 9 6 0 0.276957 -0.717773 0.066945 10 1 0 -0.091183 -1.285461 -0.761971 11 1 0 -0.038617 -1.175660 0.981085 12 6 0 1.815623 -0.676478 0.017942 13 1 0 2.374266 -1.588916 0.034553 14 6 0 2.464533 0.511535 -0.046148 15 1 0 1.911319 1.427269 -0.063049 16 1 0 3.533765 0.533875 -0.079965 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3717986 1.8447350 1.5991269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7326455242 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4723046. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672279376 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0022 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17819 -11.17808 -11.16630 -11.16597 -11.15822 Alpha occ. eigenvalues -- -11.15818 -1.10271 -1.03835 -0.95601 -0.88742 Alpha occ. eigenvalues -- -0.77124 -0.72392 -0.66938 -0.63663 -0.61951 Alpha occ. eigenvalues -- -0.57264 -0.56762 -0.51882 -0.49256 -0.48479 Alpha occ. eigenvalues -- -0.46240 -0.36340 -0.34659 Alpha virt. eigenvalues -- 0.17984 0.19092 0.28958 0.29198 0.31454 Alpha virt. eigenvalues -- 0.32115 0.33903 0.35404 0.37066 0.38512 Alpha virt. eigenvalues -- 0.38685 0.39922 0.41190 0.51603 0.52719 Alpha virt. eigenvalues -- 0.57453 0.60552 0.90159 0.92859 0.93851 Alpha virt. eigenvalues -- 0.96567 0.98864 1.00282 1.06600 1.07472 Alpha virt. eigenvalues -- 1.08157 1.09384 1.10562 1.11744 1.12678 Alpha virt. eigenvalues -- 1.20421 1.23918 1.28080 1.32314 1.34556 Alpha virt. eigenvalues -- 1.37926 1.39383 1.40694 1.43714 1.45488 Alpha virt. eigenvalues -- 1.47893 1.53088 1.59868 1.63328 1.71684 Alpha virt. eigenvalues -- 1.75848 1.78602 2.01792 2.02206 2.19837 Alpha virt. eigenvalues -- 2.73493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244905 0.402625 0.394137 0.538380 -0.039621 -0.081418 2 H 0.402625 0.460165 -0.019175 -0.052588 0.001802 -0.002949 3 H 0.394137 -0.019175 0.460999 -0.049342 -0.001518 0.002713 4 C 0.538380 -0.052588 -0.049342 5.248857 0.402046 0.282955 5 H -0.039621 0.001802 -0.001518 0.402046 0.445512 -0.032404 6 C -0.081418 -0.002949 0.002713 0.282955 -0.032404 5.456249 7 H 0.001788 0.000063 -0.000045 -0.044402 -0.000916 0.384998 8 H 0.000471 0.000124 -0.000059 -0.042942 -0.000024 0.383356 9 C -0.021336 -0.002857 0.000244 -0.074998 0.002083 0.258954 10 H -0.003349 -0.000575 0.000038 -0.000287 -0.000015 -0.043678 11 H 0.000028 -0.000957 -0.000024 0.000867 -0.000009 -0.044172 12 C 0.000415 0.000311 -0.000002 0.003896 -0.000034 -0.075442 13 H 0.000004 0.000005 0.000000 -0.000034 0.000000 0.002088 14 C -0.000043 -0.000011 0.000000 0.000406 0.000004 -0.021084 15 H -0.000011 0.000000 0.000000 0.000323 0.000005 -0.002755 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000235 7 8 9 10 11 12 1 C 0.001788 0.000471 -0.021336 -0.003349 0.000028 0.000415 2 H 0.000063 0.000124 -0.002857 -0.000575 -0.000957 0.000311 3 H -0.000045 -0.000059 0.000244 0.000038 -0.000024 -0.000002 4 C -0.044402 -0.042942 -0.074998 -0.000287 0.000867 0.003896 5 H -0.000916 -0.000024 0.002083 -0.000015 -0.000009 -0.000034 6 C 0.384998 0.383356 0.258954 -0.043678 -0.044172 -0.075442 7 H 0.501570 -0.028241 -0.043323 0.003426 -0.002980 -0.000160 8 H -0.028241 0.496087 -0.044566 -0.003110 0.003349 0.001127 9 C -0.043323 -0.044566 5.454391 0.384604 0.383574 0.282254 10 H 0.003426 -0.003110 0.384604 0.504263 -0.028070 -0.045281 11 H -0.002980 0.003349 0.383574 -0.028070 0.493854 -0.042650 12 C -0.000160 0.001127 0.282254 -0.045281 -0.042650 5.248141 13 H -0.000013 -0.000012 -0.032464 -0.000524 -0.000405 0.401977 14 C -0.001676 -0.001429 -0.079558 0.001336 0.000970 0.538536 15 H -0.001095 -0.000914 -0.003062 0.000079 0.000093 -0.052293 16 H 0.000011 0.000002 0.002690 -0.000050 -0.000051 -0.049380 13 14 15 16 1 C 0.000004 -0.000043 -0.000011 0.000000 2 H 0.000005 -0.000011 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000034 0.000406 0.000323 -0.000002 5 H 0.000000 0.000004 0.000005 0.000000 6 C 0.002088 -0.021084 -0.002755 0.000235 7 H -0.000013 -0.001676 -0.001095 0.000011 8 H -0.000012 -0.001429 -0.000914 0.000002 9 C -0.032464 -0.079558 -0.003062 0.002690 10 H -0.000524 0.001336 0.000079 -0.000050 11 H -0.000405 0.000970 0.000093 -0.000051 12 C 0.401977 0.538536 -0.052293 -0.049380 13 H 0.446881 -0.040318 0.001822 -0.001542 14 C -0.040318 5.244295 0.402648 0.394250 15 H 0.001822 0.402648 0.459724 -0.019206 16 H -0.001542 0.394250 -0.019206 0.460785 Mulliken charges: 1 1 C -0.436976 2 H 0.214016 3 H 0.212033 4 C -0.213137 5 H 0.223090 6 C -0.467644 7 H 0.230995 8 H 0.236783 9 C -0.466630 10 H 0.231193 11 H 0.236583 12 C -0.211414 13 H 0.222534 14 C -0.438327 15 H 0.214642 16 H 0.212258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010927 4 C 0.009954 6 C 0.000134 9 C 0.001146 12 C 0.011120 14 C -0.011427 Electronic spatial extent (au): = 767.7400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0029 Y= -0.0013 Z= 0.0244 Tot= 0.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6001 YY= -35.9630 ZZ= -42.4053 XY= -0.6361 XZ= -0.2015 YZ= 0.2507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3894 YY= 3.0265 ZZ= -3.4159 XY= -0.6361 XZ= -0.2015 YZ= 0.2507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0725 YYY= 0.0293 ZZZ= 0.3201 XYY= 0.0527 XXY= -0.0545 XXZ= 0.2178 XZZ= -0.0842 YZZ= -0.0105 YYZ= 0.0457 XYZ= -1.1108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.3511 YYYY= -174.8326 ZZZZ= -57.2852 XXXY= -4.0948 XXXZ= -3.8538 YYYX= -5.8787 YYYZ= 1.2435 ZZZX= -0.1804 ZZZY= -0.2944 XXYY= -157.0307 XXZZ= -169.9112 YYZZ= -39.5024 XXYZ= 1.3454 YYXZ= -0.1924 ZZXY= 0.1197 N-N= 2.197326455242D+02 E-N=-9.775430448685D+02 KE= 2.311710520295D+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 0.014572170 0.048764556 0.003550337 2 1 -0.011379465 -0.001006776 0.000283790 3 1 -0.002106777 -0.004467510 -0.000612084 4 6 -0.007046100 -0.050680490 -0.004385950 5 1 0.001213311 0.003681059 -0.000212785 6 6 -0.035767647 -0.015258975 0.003735003 7 1 0.001541594 0.006368435 0.006146966 8 1 0.002233704 0.005670725 -0.007545773 9 6 0.036264275 0.015879907 -0.002039232 10 1 0.000557446 -0.006593654 -0.005930161 11 1 -0.003601582 -0.005506692 0.007381951 12 6 0.007888573 0.049768291 -0.003968646 13 1 -0.001564057 -0.004026862 0.000406772 14 6 -0.015902733 -0.048142144 0.003628123 15 1 0.011012969 0.001136763 -0.000140921 16 1 0.002084319 0.004413366 -0.000297389 ------------------------------------------------------------------- Cartesian Forces: Max 0.050680490 RMS 0.017177848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045164696 RMS 0.014404231 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 --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.79616903D-02 EMin= 2.36824006D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.17390007 RMS(Int)= 0.00551902 Iteration 2 RMS(Cart)= 0.00736525 RMS(Int)= 0.00041166 Iteration 3 RMS(Cart)= 0.00003177 RMS(Int)= 0.00041152 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00482 0.00000 -0.00850 -0.00850 2.01351 R2 2.02201 0.00211 0.00000 0.00371 0.00371 2.02572 R3 2.56096 -0.03817 0.00000 -0.04819 -0.04819 2.51277 R4 2.02201 0.00257 0.00000 0.00453 0.00453 2.02653 R5 2.91018 0.00475 0.00000 0.01056 0.01056 2.92074 R6 2.02201 0.00873 0.00000 0.01539 0.01539 2.03740 R7 2.02201 0.00943 0.00000 0.01663 0.01663 2.03863 R8 2.91018 0.00565 0.00000 0.01257 0.01257 2.92275 R9 2.02201 0.00798 0.00000 0.01408 0.01408 2.03609 R10 2.02201 0.00968 0.00000 0.01707 0.01707 2.03908 R11 2.91018 0.00352 0.00000 0.00783 0.00783 2.91801 R12 2.02201 0.00273 0.00000 0.00481 0.00481 2.02682 R13 2.56096 -0.03831 0.00000 -0.04837 -0.04837 2.51259 R14 2.02201 -0.00443 0.00000 -0.00782 -0.00782 2.01419 R15 2.02201 0.00206 0.00000 0.00363 0.00363 2.02564 A1 2.09241 -0.01001 0.00000 -0.03570 -0.03570 2.05672 A2 2.09836 0.01093 0.00000 0.03896 0.03896 2.13731 A3 2.09241 -0.00091 0.00000 -0.00326 -0.00326 2.08916 A4 2.09836 -0.01968 0.00000 -0.05212 -0.05212 2.04623 A5 2.09241 0.04516 0.00000 0.12496 0.12495 2.21737 A6 2.09241 -0.02549 0.00000 -0.07283 -0.07283 2.01958 A7 1.91063 -0.01391 0.00000 -0.04075 -0.04132 1.86931 A8 1.91063 -0.01207 0.00000 -0.02923 -0.03031 1.88032 A9 1.91063 0.04014 0.00000 0.11788 0.11776 2.02839 A10 1.91063 0.00452 0.00000 -0.00996 -0.01130 1.89933 A11 1.91063 -0.00924 0.00000 -0.02010 -0.01968 1.89095 A12 1.91063 -0.00944 0.00000 -0.01785 -0.01813 1.89250 A13 1.91063 -0.00779 0.00000 -0.01322 -0.01290 1.89773 A14 1.91063 -0.00982 0.00000 -0.02090 -0.02095 1.88968 A15 1.91063 0.03886 0.00000 0.11408 0.11396 2.02460 A16 1.91063 0.00435 0.00000 -0.00966 -0.01093 1.89970 A17 1.91063 -0.01396 0.00000 -0.04079 -0.04171 1.86892 A18 1.91063 -0.01163 0.00000 -0.02950 -0.03028 1.88035 A19 2.09241 -0.02468 0.00000 -0.07101 -0.07101 2.02140 A20 2.09836 0.04255 0.00000 0.11772 0.11772 2.21608 A21 2.09241 -0.01787 0.00000 -0.04671 -0.04671 2.04570 A22 2.09836 0.01069 0.00000 0.03810 0.03810 2.13645 A23 2.09241 -0.00086 0.00000 -0.00306 -0.00306 2.08935 A24 2.09241 -0.00983 0.00000 -0.03504 -0.03504 2.05738 D1 3.14159 0.00019 0.00000 0.00155 0.00154 -3.14005 D2 0.00000 0.00043 0.00000 0.00460 0.00461 0.00461 D3 0.00000 0.00012 0.00000 0.00094 0.00093 0.00093 D4 -3.14159 0.00037 0.00000 0.00400 0.00400 -3.13759 D5 -2.26837 -0.00490 0.00000 -0.02356 -0.02274 -2.29111 D6 1.92042 0.00547 0.00000 0.03149 0.03092 1.95134 D7 -0.17398 -0.00015 0.00000 -0.00093 -0.00116 -0.17514 D8 0.87322 -0.00465 0.00000 -0.02051 -0.01970 0.85352 D9 -1.22117 0.00572 0.00000 0.03454 0.03395 -1.18722 D10 2.96762 0.00009 0.00000 0.00211 0.00187 2.96949 D11 1.04736 -0.00123 0.00000 -0.00195 -0.00212 1.04524 D12 -1.04704 0.00423 0.00000 0.03078 0.03090 -1.01614 D13 -3.14143 0.00070 0.00000 0.00985 0.01003 -3.13141 D14 -3.14143 0.00066 0.00000 0.00803 0.00791 -3.13353 D15 1.04736 0.00612 0.00000 0.04075 0.04092 1.08828 D16 -1.04704 0.00259 0.00000 0.01983 0.02005 -1.02699 D17 -1.04704 -0.00524 0.00000 -0.02741 -0.02775 -1.07478 D18 -3.14143 0.00021 0.00000 0.00532 0.00527 -3.13616 D19 1.04736 -0.00332 0.00000 -0.01561 -0.01560 1.03176 D20 -3.11576 -0.00043 0.00000 -0.00183 -0.00157 -3.11733 D21 0.02583 -0.00038 0.00000 -0.00127 -0.00101 0.02482 D22 -1.02137 0.00528 0.00000 0.02685 0.02599 -0.99538 D23 2.12023 0.00532 0.00000 0.02741 0.02655 2.14678 D24 1.07303 -0.00507 0.00000 -0.02802 -0.02742 1.04561 D25 -2.06856 -0.00502 0.00000 -0.02746 -0.02686 -2.09542 D26 0.00000 -0.00007 0.00000 -0.00076 -0.00077 -0.00077 D27 3.14159 -0.00005 0.00000 -0.00057 -0.00058 3.14102 D28 3.14159 -0.00003 0.00000 -0.00020 -0.00020 3.14140 D29 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.045165 0.000450 NO RMS Force 0.014404 0.000300 NO Maximum Displacement 0.639880 0.001800 NO RMS Displacement 0.173333 0.001200 NO Predicted change in Energy=-2.476053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.860478 1.072813 -1.675434 2 1 0 -6.462738 0.086677 -1.743529 3 1 0 -7.926722 1.183210 -1.668523 4 6 0 -6.086007 2.151016 -1.599466 5 1 0 -6.575150 3.102999 -1.532390 6 6 0 -4.540900 2.189585 -1.600552 7 1 0 -4.238864 2.819414 -0.779280 8 1 0 -4.224256 2.647081 -2.524804 9 6 0 -3.823273 0.826887 -1.458420 10 1 0 -4.114558 0.194961 -2.281055 11 1 0 -4.145961 0.369201 -0.536080 12 6 0 -2.279858 0.872664 -1.446040 13 1 0 -1.785004 -0.075914 -1.370691 14 6 0 -1.511357 1.955301 -1.517815 15 1 0 -1.915410 2.938588 -1.594937 16 1 0 -0.444614 1.851809 -1.498783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065504 0.000000 3 H 1.071966 1.830645 0.000000 4 C 1.329698 2.103373 2.080781 0.000000 5 H 2.055122 3.025791 2.351780 1.072395 0.000000 6 C 2.575506 2.852390 3.532874 1.545589 2.230951 7 H 3.275144 3.652841 4.131370 2.128708 2.470997 8 H 3.185815 3.489536 4.072394 2.137393 2.592190 9 C 3.054863 2.756079 4.124245 2.625486 3.571971 10 H 2.945756 2.411350 3.985527 2.859602 3.882228 11 H 3.026847 2.627776 4.029788 2.840675 3.790414 12 C 4.590725 4.266469 5.659771 4.018021 4.840597 13 H 5.212762 4.695385 6.276528 4.848730 5.751272 14 C 5.423719 5.297063 6.463416 4.579563 5.192246 15 H 5.285953 5.369699 6.262798 4.244311 4.663059 16 H 6.465397 6.276417 7.513839 5.650220 6.257002 6 7 8 9 10 6 C 0.000000 7 H 1.078145 0.000000 8 H 1.078799 1.754071 0.000000 9 C 1.546654 2.145720 2.147340 0.000000 10 H 2.150204 3.026307 2.466645 1.077453 0.000000 11 H 2.145432 2.464006 3.024878 1.079034 1.753934 12 C 2.621158 2.841146 2.844814 1.544143 2.126653 13 H 3.574953 3.841110 3.833618 2.230984 2.515742 14 C 3.039715 2.954898 2.975299 2.573287 3.233881 15 H 2.730245 2.465347 2.506072 2.849186 3.582527 16 H 4.111449 3.981241 3.996357 3.530926 4.101900 11 12 13 14 15 11 H 0.000000 12 C 2.136315 0.000000 13 H 2.543388 1.072548 0.000000 14 C 3.228104 1.329605 2.054839 0.000000 15 H 3.563465 2.103101 3.025643 1.065861 0.000000 16 H 4.101816 2.080776 2.351419 1.071920 1.831277 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 -2.672733 -0.476954 -0.053684 2 1 0 -2.262800 -1.453209 -0.172761 3 1 0 -3.739677 -0.384210 -0.007428 4 6 0 -1.912356 0.610005 0.038213 5 1 0 -2.413153 1.550692 0.157967 6 6 0 -0.368903 0.673647 -0.012252 7 1 0 -0.048959 1.276636 0.822276 8 1 0 -0.090290 1.171003 -0.928123 9 6 0 0.373376 -0.681647 0.053594 10 1 0 0.064163 -1.286505 -0.782730 11 1 0 0.088663 -1.179218 0.967747 12 6 0 1.915482 -0.611343 0.016911 13 1 0 2.426710 -1.553947 0.039342 14 6 0 2.664875 0.485563 -0.038379 15 1 0 2.243809 1.464386 -0.064233 16 1 0 3.733085 0.398741 -0.058475 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3938694 1.6010470 1.4298770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5931390768 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000511 0.000119 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685918462 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0024 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 0.012244163 0.019964007 0.001697480 2 1 0.000228997 -0.005533653 -0.000213012 3 1 -0.001232247 -0.003059273 -0.000320109 4 6 0.003543619 -0.021928175 -0.000923832 5 1 0.003378037 0.004764436 -0.000177800 6 6 -0.009764213 -0.005440204 0.001556736 7 1 0.002866207 0.005470489 0.001615527 8 1 0.002149000 0.005418619 -0.002681535 9 6 0.009446905 0.005786436 -0.000253221 10 1 -0.003039342 -0.005909226 -0.002232110 11 1 -0.002294367 -0.005212428 0.002296645 12 6 -0.003084333 0.021783051 -0.001385858 13 1 -0.003574355 -0.004772282 0.000391051 14 6 -0.012109596 -0.019690067 0.001266499 15 1 0.000010424 0.005253694 -0.000406993 16 1 0.001231100 0.003104576 -0.000229470 ------------------------------------------------------------------- Cartesian Forces: Max 0.021928175 RMS 0.007411893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018012311 RMS 0.005398861 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-2.48D-02 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.4999D-01 Trust test= 5.51D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01230 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03661 Eigenvalues --- 0.03679 0.05253 0.05332 0.09704 0.09732 Eigenvalues --- 0.13083 0.13102 0.15449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16117 0.21473 0.22000 Eigenvalues --- 0.22105 0.26107 0.28510 0.28519 0.36433 Eigenvalues --- 0.36864 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48119 Eigenvalues --- 0.50961 0.53931 RFO step: Lambda=-5.29417584D-03 EMin= 2.36789701D-03 Quartic linear search produced a step of -0.10709. Iteration 1 RMS(Cart)= 0.04519350 RMS(Int)= 0.00036781 Iteration 2 RMS(Cart)= 0.00038294 RMS(Int)= 0.00007249 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01351 0.00522 0.00091 0.00997 0.01088 2.02440 R2 2.02572 0.00091 -0.00040 0.00317 0.00277 2.02849 R3 2.51277 -0.01583 0.00516 -0.03957 -0.03441 2.47836 R4 2.02653 0.00268 -0.00048 0.00756 0.00708 2.03361 R5 2.92074 -0.01801 -0.00113 -0.05241 -0.05354 2.86720 R6 2.03740 0.00523 -0.00165 0.01658 0.01493 2.05233 R7 2.03863 0.00523 -0.00178 0.01691 0.01513 2.05376 R8 2.92275 -0.00658 -0.00135 -0.01680 -0.01815 2.90460 R9 2.03609 0.00599 -0.00151 0.01802 0.01651 2.05260 R10 2.03908 0.00486 -0.00183 0.01617 0.01434 2.05342 R11 2.91801 -0.01735 -0.00084 -0.05111 -0.05195 2.86605 R12 2.02682 0.00260 -0.00052 0.00746 0.00694 2.03376 R13 2.51259 -0.01554 0.00518 -0.03914 -0.03396 2.47863 R14 2.01419 0.00487 0.00084 0.00934 0.01018 2.02436 R15 2.02564 0.00092 -0.00039 0.00317 0.00278 2.02842 A1 2.05672 -0.00339 0.00382 -0.02692 -0.02310 2.03362 A2 2.13731 0.00034 -0.00417 0.01123 0.00706 2.14437 A3 2.08916 0.00306 0.00035 0.01569 0.01604 2.10519 A4 2.04623 0.00648 0.00558 0.01953 0.02511 2.07134 A5 2.21737 -0.00248 -0.01338 0.02240 0.00902 2.22639 A6 2.01958 -0.00400 0.00780 -0.04194 -0.03414 1.98544 A7 1.86931 0.00419 0.00443 0.00849 0.01316 1.88247 A8 1.88032 0.00356 0.00325 0.00102 0.00446 1.88479 A9 2.02839 -0.01283 -0.01261 -0.01942 -0.03188 1.99651 A10 1.89933 -0.00380 0.00121 -0.02169 -0.02046 1.87887 A11 1.89095 0.00440 0.00211 0.01688 0.01901 1.90996 A12 1.89250 0.00460 0.00194 0.01326 0.01517 1.90767 A13 1.89773 0.00388 0.00138 0.01378 0.01517 1.91290 A14 1.88968 0.00442 0.00224 0.01391 0.01616 1.90585 A15 2.02460 -0.01188 -0.01220 -0.01622 -0.02829 1.99630 A16 1.89970 -0.00370 0.00117 -0.02264 -0.02143 1.87827 A17 1.86892 0.00399 0.00447 0.00620 0.01088 1.87980 A18 1.88035 0.00338 0.00324 0.00330 0.00674 1.88709 A19 2.02140 -0.00451 0.00760 -0.04376 -0.03615 1.98525 A20 2.21608 -0.00189 -0.01261 0.02288 0.01027 2.22636 A21 2.04570 0.00640 0.00500 0.02088 0.02588 2.07158 A22 2.13645 0.00052 -0.00408 0.01202 0.00794 2.14439 A23 2.08935 0.00300 0.00033 0.01542 0.01575 2.10510 A24 2.05738 -0.00352 0.00375 -0.02744 -0.02369 2.03369 D1 -3.14005 0.00011 -0.00016 0.00273 0.00255 -3.13750 D2 0.00461 0.00018 -0.00049 0.00524 0.00476 0.00938 D3 0.00093 0.00006 -0.00010 0.00131 0.00120 0.00213 D4 -3.13759 0.00013 -0.00043 0.00382 0.00341 -3.13418 D5 -2.29111 0.00000 0.00244 0.02189 0.02426 -2.26685 D6 1.95134 0.00047 -0.00331 0.04229 0.03909 1.99043 D7 -0.17514 0.00044 0.00012 0.03742 0.03754 -0.13759 D8 0.85352 0.00006 0.00211 0.02427 0.02629 0.87981 D9 -1.18722 0.00053 -0.00364 0.04468 0.04112 -1.14610 D10 2.96949 0.00050 -0.00020 0.03981 0.03958 3.00907 D11 1.04524 -0.00018 0.00023 -0.01476 -0.01446 1.03078 D12 -1.01614 -0.00040 -0.00331 -0.00321 -0.00658 -1.02272 D13 -3.13141 -0.00011 -0.00107 -0.00718 -0.00825 -3.13966 D14 -3.13353 -0.00001 -0.00085 -0.00386 -0.00472 -3.13825 D15 1.08828 -0.00023 -0.00438 0.00769 0.00316 1.09144 D16 -1.02699 0.00005 -0.00215 0.00373 0.00148 -1.02550 D17 -1.07478 0.00044 0.00297 -0.01302 -0.00989 -1.08467 D18 -3.13616 0.00022 -0.00056 -0.00146 -0.00201 -3.13817 D19 1.03176 0.00051 0.00167 -0.00543 -0.00368 1.02807 D20 -3.11733 -0.00001 0.00017 -0.00637 -0.00622 -3.12355 D21 0.02482 -0.00003 0.00011 -0.00722 -0.00712 0.01771 D22 -0.99538 0.00020 -0.00278 0.00546 0.00275 -0.99263 D23 2.14678 0.00019 -0.00284 0.00461 0.00186 2.14863 D24 1.04561 -0.00034 0.00294 -0.01608 -0.01322 1.03239 D25 -2.09542 -0.00036 0.00288 -0.01692 -0.01411 -2.10954 D26 -0.00077 -0.00001 0.00008 0.00000 0.00009 -0.00068 D27 3.14102 0.00002 0.00006 0.00074 0.00081 -3.14136 D28 3.14140 -0.00002 0.00002 -0.00084 -0.00083 3.14057 D29 -0.00001 0.00001 0.00000 -0.00010 -0.00011 -0.00012 Item Value Threshold Converged? Maximum Force 0.018012 0.000450 NO RMS Force 0.005399 0.000300 NO Maximum Displacement 0.132868 0.001800 NO RMS Displacement 0.045170 0.001200 NO Predicted change in Energy=-3.001025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.801974 1.071797 -1.662528 2 1 0 -6.405166 0.077476 -1.700935 3 1 0 -7.871609 1.161602 -1.670917 4 6 0 -6.042441 2.139447 -1.605609 5 1 0 -6.512970 3.106439 -1.565512 6 6 0 -4.526296 2.196472 -1.594341 7 1 0 -4.223043 2.831434 -0.767084 8 1 0 -4.201580 2.675943 -2.514022 9 6 0 -3.840520 0.826902 -1.465859 10 1 0 -4.139341 0.190652 -2.293927 11 1 0 -4.168986 0.347576 -0.547651 12 6 0 -2.325025 0.884446 -1.451964 13 1 0 -1.855315 -0.081141 -1.379394 14 6 0 -1.564747 1.951254 -1.517390 15 1 0 -1.960925 2.943754 -1.591909 16 1 0 -0.495213 1.862238 -1.498756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071264 0.000000 3 H 1.073431 1.823921 0.000000 4 C 1.311490 2.095801 2.075163 0.000000 5 H 2.057353 3.033905 2.374742 1.076141 0.000000 6 C 2.539341 2.834018 3.502562 1.517259 2.185347 7 H 3.247927 3.635660 4.113063 2.119476 2.440672 8 H 3.171809 3.502703 4.058715 2.121747 2.535256 9 C 2.978064 2.682221 4.050155 2.567248 3.514002 10 H 2.874838 2.344868 3.906496 2.809514 3.829688 11 H 2.949588 2.530517 3.953957 2.799983 3.760535 12 C 4.485812 4.166622 5.557819 3.926553 4.742260 13 H 5.087128 4.563956 6.150219 4.744914 5.647040 14 C 5.312538 5.193687 6.357958 4.482515 5.081503 15 H 5.190854 5.289491 6.174017 4.160032 4.555027 16 H 6.358212 6.176876 7.411596 5.555178 6.145396 6 7 8 9 10 6 C 0.000000 7 H 1.086045 0.000000 8 H 1.086805 1.753976 0.000000 9 C 1.537049 2.157026 2.155913 0.000000 10 H 2.159276 3.051555 2.495794 1.086188 0.000000 11 H 2.154448 2.494118 3.047781 1.086623 1.753563 12 C 2.566570 2.803979 2.803371 1.516651 2.117073 13 H 3.516798 3.803177 3.793923 2.184733 2.475282 14 C 2.972680 2.899002 2.910556 2.538890 3.214229 15 H 2.671996 2.410421 2.437735 2.833695 3.580210 16 H 4.046045 3.920639 3.928109 3.502011 4.087319 11 12 13 14 15 11 H 0.000000 12 C 2.122783 0.000000 13 H 2.495731 1.076221 0.000000 14 C 3.208463 1.311633 2.057693 0.000000 15 H 3.564568 2.095926 3.034190 1.071246 0.000000 16 H 4.086002 2.075206 2.375047 1.073394 1.823916 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 -2.615587 -0.468197 -0.045728 2 1 0 -2.208962 -1.455049 -0.137296 3 1 0 -3.685878 -0.391701 -0.016060 4 6 0 -1.866790 0.605841 0.030130 5 1 0 -2.346725 1.564385 0.124644 6 6 0 -0.351832 0.681592 -0.005046 7 1 0 -0.028979 1.286500 0.837182 8 1 0 -0.062781 1.201812 -0.914423 9 6 0 0.353302 -0.683234 0.045492 10 1 0 0.034865 -1.289340 -0.797739 11 1 0 0.060453 -1.203297 0.953525 12 6 0 1.867691 -0.607079 0.012982 13 1 0 2.350469 -1.568770 0.031067 14 6 0 2.613247 0.471057 -0.033398 15 1 0 2.203587 1.460648 -0.054698 16 1 0 3.683763 0.394935 -0.052800 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4052649 1.6720585 1.4859222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1951908264 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001263 0.000098 0.001738 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688743908 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 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 -0.003256125 -0.003515361 0.000261237 2 1 -0.000386637 -0.001152566 -0.000069175 3 1 -0.000133179 -0.001385291 -0.000054823 4 6 0.004909778 0.006527574 0.000342413 5 1 -0.000480115 0.000582736 -0.000525126 6 6 -0.003833270 -0.003569859 0.000142397 7 1 0.001273601 0.000112307 -0.000907022 8 1 0.000976245 0.000934870 0.000990109 9 6 0.003674560 0.003543127 -0.000186479 10 1 -0.001211931 -0.000284344 0.000804636 11 1 -0.001040234 -0.000753159 -0.001018666 12 6 -0.004672513 -0.006341973 0.000492054 13 1 0.000447759 -0.000527962 0.000156069 14 6 0.003193303 0.003299696 -0.000286152 15 1 0.000379099 0.001143652 -0.000063390 16 1 0.000159660 0.001386552 -0.000078083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527574 RMS 0.002260174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007108599 RMS 0.001370006 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.83D-03 DEPred=-3.00D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 4.9990D-01 Trust test= 9.41D-01 RLast= 1.67D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01265 0.01265 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03782 Eigenvalues --- 0.03785 0.05183 0.05230 0.09523 0.09650 Eigenvalues --- 0.12944 0.12948 0.15009 0.16000 0.16000 Eigenvalues --- 0.16000 0.16107 0.16287 0.22000 0.22014 Eigenvalues --- 0.22830 0.26528 0.28519 0.28557 0.36429 Eigenvalues --- 0.36898 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37307 0.43472 Eigenvalues --- 0.53930 0.62184 RFO step: Lambda=-6.09283568D-04 EMin= 2.35507026D-03 Quartic linear search produced a step of -0.03956. Iteration 1 RMS(Cart)= 0.05864356 RMS(Int)= 0.00152464 Iteration 2 RMS(Cart)= 0.00201309 RMS(Int)= 0.00001626 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00001617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02440 0.00093 -0.00043 0.00323 0.00280 2.02719 R2 2.02849 0.00002 -0.00011 0.00031 0.00020 2.02869 R3 2.47836 0.00711 0.00136 0.00909 0.01045 2.48881 R4 2.03361 0.00071 -0.00028 0.00243 0.00215 2.03576 R5 2.86720 -0.00069 0.00212 -0.00690 -0.00478 2.86242 R6 2.05233 -0.00027 -0.00059 0.00072 0.00013 2.05246 R7 2.05376 -0.00013 -0.00060 0.00109 0.00049 2.05425 R8 2.90460 -0.00091 0.00072 -0.00446 -0.00374 2.90086 R9 2.05260 -0.00011 -0.00065 0.00124 0.00059 2.05319 R10 2.05342 -0.00021 -0.00057 0.00082 0.00025 2.05367 R11 2.86605 -0.00053 0.00206 -0.00625 -0.00419 2.86186 R12 2.03376 0.00068 -0.00027 0.00234 0.00206 2.03582 R13 2.47863 0.00693 0.00134 0.00881 0.01015 2.48878 R14 2.02436 0.00092 -0.00040 0.00316 0.00275 2.02711 R15 2.02842 0.00004 -0.00011 0.00037 0.00026 2.02868 A1 2.03362 -0.00147 0.00091 -0.01110 -0.01019 2.02343 A2 2.14437 0.00012 -0.00028 0.00185 0.00157 2.14595 A3 2.10519 0.00135 -0.00063 0.00925 0.00861 2.11381 A4 2.07134 0.00063 -0.00099 0.00414 0.00315 2.07449 A5 2.22639 -0.00165 -0.00036 -0.00495 -0.00530 2.22109 A6 1.98544 0.00102 0.00135 0.00079 0.00214 1.98759 A7 1.88247 0.00050 -0.00052 0.00788 0.00736 1.88983 A8 1.88479 0.00035 -0.00018 0.00668 0.00649 1.89128 A9 1.99651 0.00052 0.00126 0.00412 0.00535 2.00186 A10 1.87887 -0.00070 0.00081 -0.01739 -0.01660 1.86226 A11 1.90996 -0.00046 -0.00075 -0.00204 -0.00284 1.90712 A12 1.90767 -0.00027 -0.00060 -0.00059 -0.00124 1.90643 A13 1.91290 -0.00059 -0.00060 -0.00306 -0.00371 1.90919 A14 1.90585 -0.00025 -0.00064 -0.00035 -0.00105 1.90480 A15 1.99630 0.00069 0.00112 0.00510 0.00618 2.00249 A16 1.87827 -0.00066 0.00085 -0.01721 -0.01639 1.86188 A17 1.87980 0.00051 -0.00043 0.00795 0.00752 1.88732 A18 1.88709 0.00024 -0.00027 0.00623 0.00595 1.89304 A19 1.98525 0.00094 0.00143 0.00026 0.00169 1.98694 A20 2.22636 -0.00153 -0.00041 -0.00442 -0.00483 2.22153 A21 2.07158 0.00059 -0.00102 0.00416 0.00313 2.07472 A22 2.14439 0.00010 -0.00031 0.00182 0.00150 2.14590 A23 2.10510 0.00137 -0.00062 0.00930 0.00868 2.11378 A24 2.03369 -0.00147 0.00094 -0.01112 -0.01018 2.02351 D1 -3.13750 -0.00002 -0.00010 -0.00097 -0.00107 -3.13857 D2 0.00938 0.00000 -0.00019 0.00138 0.00119 0.01057 D3 0.00213 -0.00002 -0.00005 -0.00096 -0.00101 0.00112 D4 -3.13418 0.00000 -0.00013 0.00139 0.00125 -3.13293 D5 -2.26685 0.00014 -0.00096 0.10453 0.10355 -2.16330 D6 1.99043 0.00052 -0.00155 0.11736 0.11583 2.10625 D7 -0.13759 0.00026 -0.00149 0.11045 0.10897 -0.02862 D8 0.87981 0.00016 -0.00104 0.10677 0.10571 0.98552 D9 -1.14610 0.00054 -0.00163 0.11960 0.11799 -1.02811 D10 3.00907 0.00028 -0.00157 0.11270 0.11113 3.12020 D11 1.03078 -0.00061 0.00057 0.01237 0.01296 1.04374 D12 -1.02272 0.00067 0.00026 0.03517 0.03543 -0.98729 D13 -3.13966 0.00008 0.00033 0.02391 0.02423 -3.11543 D14 -3.13825 0.00005 0.00019 0.02389 0.02408 -3.11416 D15 1.09144 0.00133 -0.00012 0.04670 0.04655 1.13799 D16 -1.02550 0.00074 -0.00006 0.03543 0.03535 -0.99015 D17 -1.08467 -0.00122 0.00039 0.00135 0.00176 -1.08291 D18 -3.13817 0.00006 0.00008 0.02415 0.02423 -3.11394 D19 1.02807 -0.00053 0.00015 0.01288 0.01303 1.04110 D20 -3.12355 0.00002 0.00025 -0.01897 -0.01873 3.14091 D21 0.01771 0.00004 0.00028 -0.01746 -0.01718 0.00052 D22 -0.99263 0.00009 -0.00011 -0.01368 -0.01377 -1.00639 D23 2.14863 0.00011 -0.00007 -0.01217 -0.01223 2.13641 D24 1.03239 -0.00030 0.00052 -0.02651 -0.02600 1.00639 D25 -2.10954 -0.00027 0.00056 -0.02500 -0.02446 -2.13400 D26 -0.00068 0.00000 0.00000 -0.00050 -0.00050 -0.00118 D27 -3.14136 -0.00003 -0.00003 -0.00128 -0.00131 3.14051 D28 3.14057 0.00002 0.00003 0.00108 0.00111 -3.14151 D29 -0.00012 0.00000 0.00000 0.00029 0.00030 0.00018 Item Value Threshold Converged? Maximum Force 0.007109 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.277529 0.001800 NO RMS Displacement 0.058824 0.001200 NO Predicted change in Energy=-3.247003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.802280 1.070878 -1.602059 2 1 0 -6.405743 0.075271 -1.554073 3 1 0 -7.872672 1.149247 -1.626536 4 6 0 -6.040525 2.144931 -1.628125 5 1 0 -6.509227 3.113830 -1.673758 6 6 0 -4.526772 2.196253 -1.610206 7 1 0 -4.216700 2.811679 -0.770711 8 1 0 -4.190650 2.703995 -2.510721 9 6 0 -3.839642 0.826829 -1.515522 10 1 0 -4.126789 0.219401 -2.369373 11 1 0 -4.197857 0.308964 -0.629780 12 6 0 -2.327076 0.879213 -1.461629 13 1 0 -1.859897 -0.089220 -1.394694 14 6 0 -1.564577 1.952746 -1.486675 15 1 0 -1.959903 2.947797 -1.552122 16 1 0 -0.494841 1.874478 -1.441814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072744 0.000000 3 H 1.073536 1.819494 0.000000 4 C 1.317019 2.102941 2.085222 0.000000 5 H 2.065108 3.042676 2.391819 1.077279 0.000000 6 C 2.538596 2.834122 3.505929 1.514729 2.185433 7 H 3.225950 3.590752 4.106367 2.122746 2.482433 8 H 3.211440 3.568193 4.093447 2.124515 2.498854 9 C 2.973932 2.674173 4.047420 2.567870 3.518821 10 H 2.910677 2.424690 3.930403 2.814161 3.812823 11 H 2.882509 2.404930 3.899213 2.786196 3.781480 12 C 4.481507 4.158172 5.554615 3.926762 4.746462 13 H 5.080943 4.551613 6.143372 4.745901 5.652759 14 C 5.312677 5.192913 6.360600 4.482304 5.082586 15 H 5.193644 5.293100 6.180709 4.159549 4.553978 16 H 6.360443 6.179685 7.415691 5.555399 6.145130 6 7 8 9 10 6 C 0.000000 7 H 1.086115 0.000000 8 H 1.087064 1.743534 0.000000 9 C 1.535068 2.153264 2.153458 0.000000 10 H 2.155056 3.046918 2.489431 1.086501 0.000000 11 H 2.152040 2.506750 3.045351 1.086757 1.743346 12 C 2.568137 2.789708 2.811286 1.514432 2.120923 13 H 3.518815 3.789339 3.805257 2.184751 2.486774 14 C 2.974753 2.878216 2.917071 2.538591 3.216919 15 H 2.675259 2.392126 2.440202 2.834301 3.578748 16 H 4.048254 3.896274 3.935691 3.505809 4.097644 11 12 13 14 15 11 H 0.000000 12 C 2.125318 0.000000 13 H 2.491928 1.077312 0.000000 14 C 3.220319 1.317006 2.065260 0.000000 15 H 3.580864 2.102866 3.042738 1.072703 0.000000 16 H 4.101531 2.085193 2.392009 1.073533 1.819501 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 -2.614131 -0.470573 0.005470 2 1 0 -2.205357 -1.462311 -0.006263 3 1 0 -3.685574 -0.404485 0.016517 4 6 0 -1.865415 0.612919 0.008542 5 1 0 -2.345951 1.576969 0.023477 6 6 0 -0.352470 0.682209 -0.015949 7 1 0 -0.024006 1.260666 0.842622 8 1 0 -0.049318 1.236527 -0.900561 9 6 0 0.352283 -0.681495 -0.007651 10 1 0 0.046212 -1.250992 -0.880850 11 1 0 0.026715 -1.245493 0.862378 12 6 0 1.865116 -0.612877 0.003860 13 1 0 2.344768 -1.577498 0.010261 14 6 0 2.614612 0.470057 0.007903 15 1 0 2.206528 1.462088 0.002140 16 1 0 3.686013 0.403088 0.017232 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3628158 1.6740552 1.4854369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0975258373 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003860 0.000278 0.000374 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689040569 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0018 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 0.000472495 0.000523459 0.000309606 2 1 0.000066872 0.000183427 -0.000279416 3 1 0.000100039 0.000027036 0.000206451 4 6 -0.000015540 0.000457479 -0.000842194 5 1 -0.000298179 -0.000496786 -0.000073635 6 6 -0.000451188 -0.000959093 -0.000045881 7 1 0.000061296 0.000053373 0.000333780 8 1 -0.000157845 0.000040354 0.000177070 9 6 0.000359510 0.000833949 0.000019959 10 1 -0.000450547 0.000062891 -0.000128448 11 1 0.000482604 -0.000038714 0.000073771 12 6 0.000129666 -0.000495424 0.000420086 13 1 0.000351706 0.000530521 -0.000059596 14 6 -0.000476908 -0.000546777 -0.000063229 15 1 -0.000072138 -0.000160692 0.000000242 16 1 -0.000101842 -0.000015002 -0.000048566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959093 RMS 0.000354562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963671 RMS 0.000304418 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.97D-04 DEPred=-3.25D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.6975D-01 Trust test= 9.14D-01 RLast= 2.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00302 0.01266 0.01274 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.03710 Eigenvalues --- 0.03711 0.04987 0.05219 0.09586 0.09717 Eigenvalues --- 0.12870 0.13002 0.15112 0.16000 0.16000 Eigenvalues --- 0.16000 0.16105 0.16519 0.21988 0.22002 Eigenvalues --- 0.22649 0.26420 0.28522 0.28555 0.36552 Eigenvalues --- 0.36896 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37414 0.43609 Eigenvalues --- 0.53931 0.64095 RFO step: Lambda=-7.69497713D-05 EMin= 2.06030995D-03 Quartic linear search produced a step of -0.03301. Iteration 1 RMS(Cart)= 0.02674353 RMS(Int)= 0.00020636 Iteration 2 RMS(Cart)= 0.00041853 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 -0.00016 -0.00009 0.00012 0.00002 2.02722 R2 2.02869 -0.00010 -0.00001 -0.00016 -0.00017 2.02852 R3 2.48881 -0.00096 -0.00034 -0.00083 -0.00117 2.48763 R4 2.03576 -0.00031 -0.00007 -0.00032 -0.00039 2.03537 R5 2.86242 -0.00034 0.00016 -0.00250 -0.00235 2.86008 R6 2.05246 0.00031 0.00000 0.00113 0.00112 2.05358 R7 2.05425 -0.00018 -0.00002 -0.00004 -0.00005 2.05420 R8 2.90086 -0.00004 0.00012 -0.00086 -0.00074 2.90012 R9 2.05319 0.00018 -0.00002 0.00090 0.00088 2.05407 R10 2.05367 -0.00008 -0.00001 0.00016 0.00016 2.05383 R11 2.86186 -0.00018 0.00014 -0.00189 -0.00175 2.86011 R12 2.03582 -0.00033 -0.00007 -0.00037 -0.00044 2.03538 R13 2.48878 -0.00096 -0.00034 -0.00087 -0.00121 2.48757 R14 2.02711 -0.00012 -0.00009 0.00020 0.00011 2.02722 R15 2.02868 -0.00010 -0.00001 -0.00015 -0.00016 2.02852 A1 2.02343 0.00010 0.00034 -0.00169 -0.00135 2.02208 A2 2.14595 -0.00016 -0.00005 -0.00021 -0.00026 2.14569 A3 2.11381 0.00005 -0.00028 0.00189 0.00161 2.11542 A4 2.07449 -0.00017 -0.00010 -0.00118 -0.00130 2.07319 A5 2.22109 -0.00064 0.00018 -0.00238 -0.00221 2.21887 A6 1.98759 0.00081 -0.00007 0.00362 0.00353 1.99112 A7 1.88983 0.00002 -0.00024 0.00212 0.00187 1.89170 A8 1.89128 -0.00034 -0.00021 -0.00195 -0.00216 1.88912 A9 2.00186 0.00038 -0.00018 0.00330 0.00312 2.00498 A10 1.86226 0.00007 0.00055 -0.00314 -0.00259 1.85968 A11 1.90712 -0.00020 0.00009 -0.00087 -0.00078 1.90634 A12 1.90643 0.00005 0.00004 0.00007 0.00012 1.90655 A13 1.90919 -0.00041 0.00012 -0.00316 -0.00303 1.90615 A14 1.90480 0.00025 0.00003 0.00177 0.00181 1.90661 A15 2.00249 0.00026 -0.00020 0.00283 0.00263 2.00511 A16 1.86188 0.00007 0.00054 -0.00279 -0.00224 1.85964 A17 1.88732 0.00022 -0.00025 0.00298 0.00273 1.89005 A18 1.89304 -0.00040 -0.00020 -0.00204 -0.00224 1.89079 A19 1.98694 0.00091 -0.00006 0.00405 0.00399 1.99093 A20 2.22153 -0.00071 0.00016 -0.00268 -0.00252 2.21900 A21 2.07472 -0.00020 -0.00010 -0.00136 -0.00147 2.07324 A22 2.14590 -0.00016 -0.00005 -0.00023 -0.00028 2.14562 A23 2.11378 0.00006 -0.00029 0.00195 0.00166 2.11544 A24 2.02351 0.00010 0.00034 -0.00172 -0.00139 2.02212 D1 -3.13857 -0.00017 0.00004 -0.00364 -0.00361 3.14101 D2 0.01057 -0.00030 -0.00004 -0.01269 -0.01273 -0.00216 D3 0.00112 -0.00011 0.00003 -0.00173 -0.00170 -0.00059 D4 -3.13293 -0.00024 -0.00004 -0.01079 -0.01082 3.13943 D5 -2.16330 0.00004 -0.00342 0.02876 0.02534 -2.13795 D6 2.10625 0.00013 -0.00382 0.03236 0.02854 2.13479 D7 -0.02862 0.00006 -0.00360 0.03148 0.02789 -0.00073 D8 0.98552 -0.00008 -0.00349 0.02010 0.01660 1.00213 D9 -1.02811 0.00001 -0.00389 0.02370 0.01980 -1.00831 D10 3.12020 -0.00006 -0.00367 0.02282 0.01915 3.13935 D11 1.04374 -0.00026 -0.00043 -0.04366 -0.04409 0.99965 D12 -0.98729 -0.00025 -0.00117 -0.03955 -0.04071 -1.02801 D13 -3.11543 -0.00010 -0.00080 -0.04020 -0.04100 3.12675 D14 -3.11416 -0.00012 -0.00079 -0.03926 -0.04006 3.12896 D15 1.13799 -0.00011 -0.00154 -0.03515 -0.03669 1.10130 D16 -0.99015 0.00003 -0.00117 -0.03580 -0.03697 -1.02712 D17 -1.08291 -0.00012 -0.00006 -0.04348 -0.04354 -1.12645 D18 -3.11394 -0.00012 -0.00080 -0.03936 -0.04016 3.12908 D19 1.04110 0.00003 -0.00043 -0.04002 -0.04045 1.00066 D20 3.14091 0.00014 0.00062 -0.01006 -0.00945 3.13146 D21 0.00052 0.00006 0.00057 -0.01563 -0.01507 -0.01455 D22 -1.00639 -0.00005 0.00045 -0.00998 -0.00952 -1.01592 D23 2.13641 -0.00012 0.00040 -0.01555 -0.01515 2.12126 D24 1.00639 -0.00006 0.00086 -0.01276 -0.01190 0.99449 D25 -2.13400 -0.00013 0.00081 -0.01833 -0.01752 -2.15152 D26 -0.00118 0.00004 0.00002 0.00279 0.00281 0.00163 D27 3.14051 0.00008 0.00004 0.00423 0.00427 -3.13841 D28 -3.14151 -0.00005 -0.00004 -0.00303 -0.00306 3.13862 D29 0.00018 0.00000 -0.00001 -0.00159 -0.00160 -0.00142 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.085919 0.001800 NO RMS Displacement 0.026735 0.001200 NO Predicted change in Energy=-3.953709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.800326 1.071677 -1.619969 2 1 0 -6.403009 0.076798 -1.563738 3 1 0 -7.870317 1.146787 -1.661985 4 6 0 -6.039995 2.146149 -1.637498 5 1 0 -6.510256 3.113382 -1.695769 6 6 0 -4.528366 2.196707 -1.582111 7 1 0 -4.236685 2.798919 -0.725838 8 1 0 -4.172924 2.721460 -2.465254 9 6 0 -3.839374 0.828116 -1.495631 10 1 0 -4.141281 0.221291 -2.345404 11 1 0 -4.185188 0.308631 -0.605818 12 6 0 -2.327079 0.877511 -1.460574 13 1 0 -1.857469 -0.089221 -1.389931 14 6 0 -1.565529 1.950026 -1.511314 15 1 0 -1.962179 2.944050 -1.584777 16 1 0 -0.495173 1.874007 -1.482188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072756 0.000000 3 H 1.073446 1.818659 0.000000 4 C 1.316398 2.102245 2.085522 0.000000 5 H 2.063601 3.041344 2.391318 1.077070 0.000000 6 C 2.535534 2.829954 3.503905 1.513488 2.186572 7 H 3.217933 3.578404 4.099901 2.123478 2.491742 8 H 3.215515 3.574947 4.098237 2.121819 2.491753 9 C 2.973554 2.672328 4.046940 2.569060 3.520811 10 H 2.884429 2.397351 3.902475 2.794874 3.794503 11 H 2.906835 2.426950 3.924050 2.807338 3.802704 12 C 4.480296 4.155116 5.553428 3.927657 4.749042 13 H 5.082563 4.551890 6.144597 4.748862 5.656733 14 C 5.309087 5.187768 6.357534 4.480539 5.083084 15 H 5.187937 5.286071 6.175937 4.155479 4.552581 16 H 6.357489 6.175688 7.413091 5.553668 6.145151 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.087035 1.742307 0.000000 9 C 1.534677 2.152789 2.153178 0.000000 10 H 2.152840 3.045695 2.503240 1.086968 0.000000 11 H 2.153080 2.493710 3.046210 1.086839 1.742331 12 C 2.569186 2.806820 2.795831 1.513508 2.122470 13 H 3.520809 3.800400 3.797049 2.186465 2.495025 14 C 2.973931 2.910784 2.881600 2.535606 3.212278 15 H 2.672797 2.435614 2.390016 2.830015 3.569378 16 H 4.047315 3.927650 3.900057 3.503962 4.095207 11 12 13 14 15 11 H 0.000000 12 C 2.122924 0.000000 13 H 2.488252 1.077078 0.000000 14 C 3.221291 1.316367 2.063612 0.000000 15 H 3.584071 2.102180 3.041326 1.072759 0.000000 16 H 4.103003 2.085509 2.391365 1.073447 1.818687 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 -2.612351 -0.470956 -0.013907 2 1 0 -2.201738 -1.461996 -0.020297 3 1 0 -3.683938 -0.408144 -0.020510 4 6 0 -1.865702 0.613107 0.001101 5 1 0 -2.348954 1.575667 0.006190 6 6 0 -0.353798 0.681026 0.014469 7 1 0 -0.043658 1.242891 0.891430 8 1 0 -0.031342 1.254600 -0.850794 9 6 0 0.353684 -0.680842 0.010597 10 1 0 0.033574 -1.247781 -0.859810 11 1 0 0.040989 -1.249366 0.882504 12 6 0 1.865656 -0.613044 0.003591 13 1 0 2.348624 -1.575741 0.010897 14 6 0 2.612548 0.470764 -0.014690 15 1 0 2.202093 1.461834 -0.025565 16 1 0 3.684122 0.407703 -0.021011 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3667168 1.6752245 1.4864224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1661493021 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001184 0.000053 -0.000264 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689059748 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0018 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 -0.000099310 -0.000433075 -0.000001762 2 1 0.000087409 0.000194782 0.000081353 3 1 0.000040091 0.000176876 -0.000094350 4 6 -0.000248496 0.000226663 0.000332667 5 1 0.000020261 -0.000216537 0.000015089 6 6 0.000747493 0.000418080 -0.000479200 7 1 -0.000093414 -0.000027197 0.000149341 8 1 -0.000122902 -0.000196239 0.000003669 9 6 -0.000736786 -0.000447700 -0.000034164 10 1 0.000212022 0.000118749 -0.000055782 11 1 0.000025323 0.000131036 0.000060586 12 6 0.000205256 -0.000287844 -0.000237002 13 1 -0.000011159 0.000233439 0.000116235 14 6 0.000101633 0.000465933 -0.000027380 15 1 -0.000087117 -0.000180220 0.000124804 16 1 -0.000040302 -0.000176746 0.000045895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747493 RMS 0.000250311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313236 RMS 0.000121888 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= -1.92D-05 DEPred=-3.95D-05 R= 4.85D-01 Trust test= 4.85D-01 RLast= 1.40D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00197 0.00244 0.00404 0.01255 0.01346 Eigenvalues --- 0.02655 0.02681 0.02681 0.02811 0.03687 Eigenvalues --- 0.03761 0.05212 0.05254 0.09614 0.09747 Eigenvalues --- 0.12793 0.13096 0.15379 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16126 0.21969 0.21990 Eigenvalues --- 0.22176 0.26632 0.28517 0.28575 0.36620 Eigenvalues --- 0.36850 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37310 0.42798 Eigenvalues --- 0.53932 0.64363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.51481603D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66325 0.33675 Iteration 1 RMS(Cart)= 0.01709468 RMS(Int)= 0.00006619 Iteration 2 RMS(Cart)= 0.00014137 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02722 -0.00014 -0.00001 -0.00041 -0.00042 2.02680 R2 2.02852 -0.00002 0.00006 -0.00015 -0.00009 2.02842 R3 2.48763 0.00003 0.00040 -0.00058 -0.00019 2.48744 R4 2.03537 -0.00020 0.00013 -0.00067 -0.00054 2.03483 R5 2.86008 0.00019 0.00079 -0.00008 0.00071 2.86078 R6 2.05358 0.00008 -0.00038 0.00051 0.00013 2.05371 R7 2.05420 -0.00014 0.00002 -0.00042 -0.00040 2.05380 R8 2.90012 -0.00002 0.00025 -0.00012 0.00013 2.90024 R9 2.05407 -0.00008 -0.00030 0.00010 -0.00020 2.05387 R10 2.05383 -0.00002 -0.00005 -0.00010 -0.00016 2.05367 R11 2.86011 0.00017 0.00059 0.00011 0.00070 2.86082 R12 2.03538 -0.00021 0.00015 -0.00070 -0.00055 2.03483 R13 2.48757 0.00007 0.00041 -0.00055 -0.00014 2.48743 R14 2.02722 -0.00014 -0.00004 -0.00037 -0.00040 2.02682 R15 2.02852 -0.00003 0.00005 -0.00015 -0.00010 2.02842 A1 2.02208 0.00023 0.00045 0.00091 0.00136 2.02344 A2 2.14569 -0.00009 0.00009 -0.00060 -0.00051 2.14517 A3 2.11542 -0.00014 -0.00054 -0.00030 -0.00085 2.11457 A4 2.07319 -0.00002 0.00044 -0.00098 -0.00054 2.07265 A5 2.21887 -0.00011 0.00075 -0.00132 -0.00057 2.21831 A6 1.99112 0.00013 -0.00119 0.00229 0.00110 1.99222 A7 1.89170 -0.00006 -0.00063 -0.00067 -0.00130 1.89040 A8 1.88912 0.00016 0.00073 -0.00031 0.00042 1.88954 A9 2.00498 -0.00029 -0.00105 0.00015 -0.00090 2.00408 A10 1.85968 0.00006 0.00087 0.00084 0.00172 1.86139 A11 1.90634 0.00012 0.00026 -0.00036 -0.00010 1.90625 A12 1.90655 0.00002 -0.00004 0.00040 0.00036 1.90691 A13 1.90615 0.00011 0.00102 -0.00074 0.00028 1.90643 A14 1.90661 0.00006 -0.00061 0.00067 0.00006 1.90667 A15 2.00511 -0.00031 -0.00088 -0.00022 -0.00111 2.00400 A16 1.85964 0.00006 0.00076 0.00104 0.00180 1.86143 A17 1.89005 0.00007 -0.00092 0.00104 0.00012 1.89017 A18 1.89079 0.00004 0.00075 -0.00168 -0.00093 1.88986 A19 1.99093 0.00016 -0.00134 0.00264 0.00129 1.99222 A20 2.21900 -0.00014 0.00085 -0.00156 -0.00071 2.21829 A21 2.07324 -0.00002 0.00050 -0.00106 -0.00057 2.07267 A22 2.14562 -0.00008 0.00009 -0.00058 -0.00048 2.14514 A23 2.11544 -0.00015 -0.00056 -0.00029 -0.00085 2.11459 A24 2.02212 0.00022 0.00047 0.00087 0.00134 2.02346 D1 3.14101 0.00006 0.00121 -0.00064 0.00057 3.14158 D2 -0.00216 0.00009 0.00429 -0.00322 0.00107 -0.00109 D3 -0.00059 0.00006 0.00057 0.00029 0.00087 0.00028 D4 3.13943 0.00009 0.00365 -0.00228 0.00136 3.14080 D5 -2.13795 0.00008 -0.00853 0.01439 0.00585 -2.13210 D6 2.13479 -0.00005 -0.00961 0.01390 0.00429 2.13908 D7 -0.00073 -0.00001 -0.00939 0.01351 0.00412 0.00339 D8 1.00213 0.00011 -0.00559 0.01191 0.00633 1.00845 D9 -1.00831 -0.00002 -0.00667 0.01143 0.00477 -1.00355 D10 3.13935 0.00002 -0.00645 0.01104 0.00460 -3.13924 D11 0.99965 0.00022 0.01485 0.00325 0.01810 1.01775 D12 -1.02801 0.00006 0.01371 0.00204 0.01575 -1.01226 D13 3.12675 0.00017 0.01381 0.00389 0.01769 -3.13874 D14 3.12896 0.00004 0.01349 0.00221 0.01570 -3.13853 D15 1.10130 -0.00013 0.01235 0.00100 0.01335 1.11466 D16 -1.02712 -0.00001 0.01245 0.00284 0.01529 -1.01183 D17 -1.12645 0.00019 0.01466 0.00324 0.01790 -1.10854 D18 3.12908 0.00003 0.01352 0.00203 0.01556 -3.13855 D19 1.00066 0.00014 0.01362 0.00388 0.01750 1.01815 D20 3.13146 -0.00004 0.00318 0.00495 0.00813 3.13959 D21 -0.01455 0.00008 0.00508 0.00838 0.01346 -0.00109 D22 -1.01592 -0.00007 0.00321 0.00462 0.00782 -1.00809 D23 2.12126 0.00005 0.00510 0.00805 0.01315 2.13441 D24 0.99449 0.00006 0.00401 0.00551 0.00951 1.00400 D25 -2.15152 0.00018 0.00590 0.00894 0.01484 -2.13668 D26 0.00163 0.00004 -0.00094 0.00048 -0.00046 0.00117 D27 -3.13841 -0.00009 -0.00144 -0.00191 -0.00334 3.14144 D28 3.13862 0.00016 0.00103 0.00406 0.00509 -3.13948 D29 -0.00142 0.00003 0.00054 0.00167 0.00221 0.00079 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.055034 0.001800 NO RMS Displacement 0.017095 0.001200 NO Predicted change in Energy=-1.138781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.800025 1.072637 -1.603917 2 1 0 -6.402124 0.078669 -1.540427 3 1 0 -7.870183 1.148603 -1.638115 4 6 0 -6.039596 2.146483 -1.639224 5 1 0 -6.510442 3.112745 -1.703305 6 6 0 -4.527105 2.196121 -1.598225 7 1 0 -4.228298 2.801913 -0.746863 8 1 0 -4.179152 2.715365 -2.487327 9 6 0 -3.839606 0.826808 -1.510110 10 1 0 -4.135884 0.221939 -2.363115 11 1 0 -4.190008 0.306521 -0.622665 12 6 0 -2.327218 0.876753 -1.465200 13 1 0 -1.856294 -0.089499 -1.401495 14 6 0 -1.567057 1.950953 -1.494799 15 1 0 -1.965167 2.945015 -1.555654 16 1 0 -0.496990 1.875265 -1.457358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072534 0.000000 3 H 1.073396 1.819203 0.000000 4 C 1.316299 2.101676 2.084902 0.000000 5 H 2.062953 3.040375 2.389770 1.076784 0.000000 6 C 2.535431 2.828893 3.503578 1.513861 2.187434 7 H 3.215387 3.573699 4.097694 2.122899 2.493908 8 H 3.216822 3.576365 4.098734 2.122300 2.491489 9 C 2.972089 2.669669 4.045429 2.568691 3.520823 10 H 2.897882 2.415199 3.915268 2.802144 3.798767 11 H 2.891709 2.405756 3.909467 2.799970 3.798301 12 C 4.479243 4.153006 5.552321 3.927372 4.749286 13 H 5.082521 4.551061 6.144571 4.749332 5.657433 14 C 5.307287 5.185113 6.355604 4.479140 5.082350 15 H 5.184976 5.282306 6.172772 4.152783 4.550764 16 H 6.355623 6.172946 7.411119 5.552217 6.144384 6 7 8 9 10 6 C 0.000000 7 H 1.086778 0.000000 8 H 1.086825 1.743307 0.000000 9 C 1.534743 2.152827 2.153344 0.000000 10 H 2.153022 3.045830 2.496893 1.086861 0.000000 11 H 2.153123 2.498774 3.046245 1.086756 1.743345 12 C 2.568643 2.799349 2.802658 1.513878 2.122806 13 H 3.520795 3.796737 3.800259 2.187451 2.493640 14 C 2.971984 2.892359 2.896977 2.535431 3.215950 15 H 2.669491 2.407568 2.412981 2.828850 3.574793 16 H 4.045321 3.909749 3.914705 3.503587 4.098223 11 12 13 14 15 11 H 0.000000 12 C 2.122502 0.000000 13 H 2.491913 1.076788 0.000000 14 C 3.216309 1.316293 2.062962 0.000000 15 H 3.575197 2.101659 3.040378 1.072545 0.000000 16 H 4.098298 2.084903 2.389797 1.073394 1.819222 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 -2.611504 -0.471159 0.002767 2 1 0 -2.199957 -1.461591 0.004280 3 1 0 -3.683042 -0.408046 0.003915 4 6 0 -1.865441 0.613286 -0.000623 5 1 0 -2.349579 1.575093 -0.001980 6 6 0 -0.353107 0.681245 -0.001641 7 1 0 -0.036168 1.247607 0.870064 8 1 0 -0.038280 1.249036 -0.873241 9 6 0 0.353138 -0.681345 -0.003004 10 1 0 0.038667 -1.246669 -0.876378 11 1 0 0.035827 -1.250127 0.866961 12 6 0 1.865483 -0.613277 -0.000100 13 1 0 2.349688 -1.575055 0.000880 14 6 0 2.611445 0.471233 0.002234 15 1 0 2.199767 1.461623 0.003362 16 1 0 3.682986 0.408234 0.004340 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3644239 1.6762566 1.4871254 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1916505005 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000021 -0.000038 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689069703 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0018 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 -0.000152716 -0.000288567 -0.000044600 2 1 0.000016272 0.000011598 0.000012197 3 1 -0.000007175 0.000036692 -0.000013529 4 6 0.000004566 0.000095029 0.000135159 5 1 0.000051469 0.000023989 -0.000013057 6 6 0.000238243 0.000235857 -0.000080491 7 1 -0.000078325 0.000000121 0.000018835 8 1 0.000063915 -0.000070264 0.000027168 9 6 -0.000238284 -0.000230216 -0.000064049 10 1 0.000017676 0.000034050 0.000037728 11 1 0.000005044 0.000038457 0.000023272 12 6 -0.000022516 -0.000106297 0.000055483 13 1 -0.000048348 -0.000025651 -0.000087839 14 6 0.000147732 0.000304283 0.000079882 15 1 -0.000005758 -0.000021949 -0.000089585 16 1 0.000008206 -0.000037132 0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304283 RMS 0.000107214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000286975 RMS 0.000066982 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= -9.95D-06 DEPred=-1.14D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 1.4270D+00 1.7573D-01 Trust test= 8.74D-01 RLast= 5.86D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00208 0.00243 0.00467 0.01283 0.01406 Eigenvalues --- 0.02679 0.02681 0.02734 0.02930 0.03704 Eigenvalues --- 0.03754 0.05129 0.05217 0.09604 0.09743 Eigenvalues --- 0.12778 0.13100 0.15197 0.15995 0.16000 Eigenvalues --- 0.16000 0.16095 0.16275 0.21988 0.21994 Eigenvalues --- 0.22928 0.26392 0.28501 0.28537 0.36116 Eigenvalues --- 0.36875 0.37016 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37288 0.41775 Eigenvalues --- 0.53930 0.65466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.07509361D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74758 0.16198 0.09044 Iteration 1 RMS(Cart)= 0.00282749 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02680 0.00000 0.00010 -0.00017 -0.00007 2.02673 R2 2.02842 0.00001 0.00004 -0.00002 0.00002 2.02844 R3 2.48744 0.00028 0.00015 0.00022 0.00037 2.48781 R4 2.03483 0.00000 0.00017 -0.00022 -0.00005 2.03478 R5 2.86078 0.00009 0.00003 0.00040 0.00043 2.86121 R6 2.05371 -0.00001 -0.00013 0.00010 -0.00003 2.05368 R7 2.05380 -0.00004 0.00011 -0.00021 -0.00011 2.05370 R8 2.90024 -0.00002 0.00004 -0.00003 0.00001 2.90025 R9 2.05387 -0.00005 -0.00003 -0.00012 -0.00015 2.05372 R10 2.05367 0.00000 0.00003 -0.00005 -0.00002 2.05365 R11 2.86082 0.00008 -0.00002 0.00041 0.00039 2.86121 R12 2.03483 0.00000 0.00018 -0.00023 -0.00005 2.03478 R13 2.48743 0.00029 0.00014 0.00024 0.00039 2.48782 R14 2.02682 -0.00001 0.00009 -0.00018 -0.00009 2.02673 R15 2.02842 0.00001 0.00004 -0.00002 0.00002 2.02844 A1 2.02344 0.00004 -0.00022 0.00054 0.00032 2.02376 A2 2.14517 0.00000 0.00015 -0.00016 0.00000 2.14517 A3 2.11457 -0.00004 0.00007 -0.00039 -0.00032 2.11425 A4 2.07265 0.00004 0.00025 -0.00015 0.00011 2.07276 A5 2.21831 0.00003 0.00034 -0.00009 0.00025 2.21856 A6 1.99222 -0.00007 -0.00060 0.00024 -0.00036 1.99186 A7 1.89040 0.00000 0.00016 -0.00060 -0.00045 1.88996 A8 1.88954 0.00011 0.00009 0.00048 0.00057 1.89011 A9 2.00408 -0.00016 -0.00005 -0.00054 -0.00059 2.00349 A10 1.86139 0.00000 -0.00020 0.00071 0.00052 1.86191 A11 1.90625 0.00009 0.00009 0.00020 0.00030 1.90654 A12 1.90691 -0.00003 -0.00010 -0.00016 -0.00026 1.90664 A13 1.90643 0.00005 0.00020 -0.00002 0.00019 1.90662 A14 1.90667 0.00001 -0.00018 0.00009 -0.00009 1.90658 A15 2.00400 -0.00014 0.00004 -0.00058 -0.00054 2.00347 A16 1.86143 0.00000 -0.00025 0.00074 0.00048 1.86192 A17 1.89017 0.00003 -0.00028 0.00012 -0.00016 1.89002 A18 1.88986 0.00006 0.00044 -0.00025 0.00018 1.89005 A19 1.99222 -0.00007 -0.00069 0.00034 -0.00035 1.99187 A20 2.21829 0.00004 0.00041 -0.00016 0.00025 2.21854 A21 2.07267 0.00004 0.00028 -0.00018 0.00010 2.07277 A22 2.14514 0.00001 0.00015 -0.00012 0.00003 2.14516 A23 2.11459 -0.00004 0.00007 -0.00040 -0.00034 2.11425 A24 2.02346 0.00003 -0.00021 0.00052 0.00031 2.02377 D1 3.14158 0.00000 0.00018 -0.00064 -0.00046 3.14112 D2 -0.00109 0.00003 0.00088 0.00070 0.00158 0.00049 D3 0.00028 -0.00001 -0.00007 -0.00043 -0.00050 -0.00021 D4 3.14080 0.00002 0.00063 0.00091 0.00154 -3.14085 D5 -2.13210 -0.00001 -0.00377 0.00033 -0.00344 -2.13554 D6 2.13908 -0.00006 -0.00366 -0.00045 -0.00411 2.13497 D7 0.00339 0.00000 -0.00356 -0.00023 -0.00380 -0.00041 D8 1.00845 0.00002 -0.00310 0.00162 -0.00148 1.00697 D9 -1.00355 -0.00003 -0.00299 0.00084 -0.00215 -1.00570 D10 -3.13924 0.00003 -0.00289 0.00106 -0.00184 -3.14108 D11 1.01775 0.00002 -0.00058 -0.00122 -0.00180 1.01595 D12 -1.01226 -0.00001 -0.00029 -0.00214 -0.00244 -1.01469 D13 -3.13874 0.00000 -0.00076 -0.00148 -0.00224 -3.14097 D14 -3.13853 -0.00002 -0.00034 -0.00223 -0.00257 -3.14110 D15 1.11466 -0.00005 -0.00005 -0.00315 -0.00321 1.11145 D16 -1.01183 -0.00005 -0.00052 -0.00249 -0.00300 -1.01483 D17 -1.10854 0.00001 -0.00058 -0.00135 -0.00193 -1.11048 D18 -3.13855 -0.00002 -0.00029 -0.00228 -0.00257 -3.14112 D19 1.01815 -0.00002 -0.00076 -0.00161 -0.00237 1.01579 D20 3.13959 0.00001 -0.00120 0.00263 0.00144 3.14103 D21 -0.00109 -0.00002 -0.00203 0.00213 0.00010 -0.00099 D22 -1.00809 -0.00001 -0.00111 0.00231 0.00120 -1.00690 D23 2.13441 -0.00004 -0.00195 0.00181 -0.00014 2.13427 D24 1.00400 0.00004 -0.00133 0.00311 0.00178 1.00578 D25 -2.13668 0.00001 -0.00216 0.00260 0.00044 -2.13623 D26 0.00117 -0.00006 -0.00014 -0.00109 -0.00123 -0.00006 D27 3.14144 0.00002 0.00046 0.00013 0.00058 -3.14117 D28 -3.13948 -0.00009 -0.00101 -0.00161 -0.00262 3.14109 D29 0.00079 -0.00002 -0.00041 -0.00040 -0.00081 -0.00002 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008988 0.001800 NO RMS Displacement 0.002827 0.001200 NO Predicted change in Energy=-1.021769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.800066 1.072187 -1.606764 2 1 0 -6.402151 0.078144 -1.545184 3 1 0 -7.870159 1.148447 -1.642576 4 6 0 -6.039608 2.146378 -1.637978 5 1 0 -6.510344 3.112750 -1.700777 6 6 0 -4.526923 2.196394 -1.596180 7 1 0 -4.229180 2.802259 -0.744520 8 1 0 -4.178035 2.715085 -2.485171 9 6 0 -3.839956 0.826858 -1.507317 10 1 0 -4.137263 0.221102 -2.359233 11 1 0 -4.189235 0.308028 -0.618590 12 6 0 -2.327301 0.876947 -1.464673 13 1 0 -1.856540 -0.089412 -1.401829 14 6 0 -1.566856 1.951128 -1.496640 15 1 0 -1.964782 2.945109 -1.559185 16 1 0 -0.496752 1.874887 -1.461180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072497 0.000000 3 H 1.073405 1.819363 0.000000 4 C 1.316494 2.101818 2.084899 0.000000 5 H 2.063171 3.040518 2.389763 1.076760 0.000000 6 C 2.535968 2.829499 3.503936 1.514088 2.187374 7 H 3.216530 3.575426 4.098575 2.122756 2.492898 8 H 3.216482 3.575434 4.098304 2.122879 2.492604 9 C 2.971923 2.669617 4.045275 2.568399 3.520469 10 H 2.895008 2.410982 3.912554 2.801038 3.798250 11 H 2.894281 2.410066 3.912039 2.800457 3.798044 12 C 4.479278 4.153188 5.552354 3.927176 4.748938 13 H 5.082298 4.550956 6.144417 4.748955 5.656951 14 C 5.307650 5.185606 6.355880 4.479241 5.082234 15 H 5.185563 5.282985 6.173202 4.153117 4.550855 16 H 6.355886 6.173256 7.411325 5.552316 6.144347 6 7 8 9 10 6 C 0.000000 7 H 1.086761 0.000000 8 H 1.086769 1.743583 0.000000 9 C 1.534748 2.153036 2.153114 0.000000 10 H 2.153106 3.046001 2.497494 1.086781 0.000000 11 H 2.153054 2.497727 3.046009 1.086745 1.743587 12 C 2.568380 2.800463 2.800962 1.514085 2.122813 13 H 3.520459 3.797794 3.798444 2.187376 2.492937 14 C 2.971878 2.894491 2.894664 2.535957 3.216216 15 H 2.669552 2.410723 2.410155 2.829479 3.574907 16 H 4.045228 3.912115 3.912331 3.503927 4.098149 11 12 13 14 15 11 H 0.000000 12 C 2.122810 0.000000 13 H 2.492566 1.076761 0.000000 14 C 3.216772 1.316497 2.063180 0.000000 15 H 3.575906 2.101820 3.040526 1.072499 0.000000 16 H 4.098711 2.084900 2.389774 1.073403 1.819366 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 -2.611680 -0.471135 -0.000044 2 1 0 -2.200304 -1.461599 -0.000185 3 1 0 -3.683197 -0.407508 -0.000459 4 6 0 -1.865330 0.613355 0.000328 5 1 0 -2.349197 1.575271 0.000006 6 6 0 -0.352774 0.681460 0.000025 7 1 0 -0.036775 1.248069 0.871889 8 1 0 -0.036973 1.248420 -0.871694 9 6 0 0.352789 -0.681490 -0.000239 10 1 0 0.037216 -1.247972 -0.872366 11 1 0 0.036591 -1.248581 0.871220 12 6 0 1.865340 -0.613355 0.000308 13 1 0 2.349233 -1.575261 0.000673 14 6 0 2.611654 0.471162 -0.000073 15 1 0 2.200238 1.461612 -0.000898 16 1 0 3.683172 0.407572 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3627121 1.6762034 1.4870587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1817243734 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 -0.000002 0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070598 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0018 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 0.000007956 -0.000006522 -0.000001628 2 1 0.000011029 -0.000012118 0.000005529 3 1 -0.000000693 0.000006065 0.000017955 4 6 -0.000005864 -0.000016638 -0.000102333 5 1 -0.000000524 0.000024944 0.000028547 6 6 0.000010440 0.000041020 0.000048586 7 1 0.000010730 -0.000003263 -0.000010853 8 1 -0.000016569 -0.000010728 0.000013059 9 6 -0.000012944 -0.000037455 -0.000003294 10 1 0.000001136 0.000011414 0.000020259 11 1 0.000000669 0.000002127 -0.000002591 12 6 0.000013763 0.000012384 -0.000030891 13 1 -0.000000886 -0.000021052 0.000016856 14 6 -0.000009196 0.000002425 -0.000031112 15 1 -0.000010125 0.000011677 0.000018657 16 1 0.000001079 -0.000004281 0.000013253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102333 RMS 0.000022335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032342 RMS 0.000013311 Search for a local minimum. Step number 7 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 7 DE= -8.96D-07 DEPred=-1.02D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4270D+00 3.4775D-02 Trust test= 8.77D-01 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00233 0.00454 0.01357 0.01514 Eigenvalues --- 0.02641 0.02679 0.02792 0.03243 0.03713 Eigenvalues --- 0.03818 0.05098 0.05218 0.09598 0.09733 Eigenvalues --- 0.12753 0.13358 0.15005 0.15994 0.16000 Eigenvalues --- 0.16000 0.16087 0.16290 0.21990 0.21994 Eigenvalues --- 0.23214 0.25700 0.28507 0.28660 0.35893 Eigenvalues --- 0.36843 0.36986 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37387 0.41255 Eigenvalues --- 0.53932 0.65751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.71787955D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89183 0.08718 0.01730 0.00368 Iteration 1 RMS(Cart)= 0.00044699 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02673 0.00002 0.00002 0.00001 0.00002 2.02675 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48781 0.00000 -0.00003 0.00009 0.00006 2.48787 R4 2.03478 0.00002 0.00002 0.00003 0.00004 2.03483 R5 2.86121 -0.00001 -0.00005 0.00010 0.00004 2.86126 R6 2.05368 -0.00001 0.00000 -0.00002 -0.00002 2.05366 R7 2.05370 -0.00002 0.00002 -0.00008 -0.00006 2.05363 R8 2.90025 0.00001 0.00000 0.00005 0.00005 2.90030 R9 2.05372 -0.00002 0.00002 -0.00009 -0.00008 2.05364 R10 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05364 R11 2.86121 -0.00001 -0.00005 0.00010 0.00005 2.86126 R12 2.03478 0.00002 0.00002 0.00002 0.00004 2.03482 R13 2.48782 0.00000 -0.00003 0.00009 0.00006 2.48788 R14 2.02673 0.00001 0.00002 0.00000 0.00002 2.02675 R15 2.02844 0.00000 0.00000 0.00001 0.00001 2.02844 A1 2.02376 0.00001 -0.00006 0.00012 0.00007 2.02383 A2 2.14517 0.00000 0.00001 -0.00002 -0.00001 2.14516 A3 2.11425 0.00000 0.00005 -0.00010 -0.00006 2.11419 A4 2.07276 0.00003 0.00000 0.00011 0.00011 2.07288 A5 2.21856 -0.00003 -0.00001 -0.00005 -0.00005 2.21850 A6 1.99186 0.00001 0.00000 -0.00006 -0.00006 1.99181 A7 1.88996 0.00002 0.00007 0.00006 0.00013 1.89009 A8 1.89011 0.00000 -0.00006 0.00001 -0.00006 1.89006 A9 2.00349 -0.00003 0.00007 -0.00021 -0.00014 2.00335 A10 1.86191 0.00000 -0.00008 0.00013 0.00005 1.86196 A11 1.90654 0.00000 -0.00003 0.00010 0.00008 1.90662 A12 1.90664 0.00001 0.00002 -0.00007 -0.00005 1.90659 A13 1.90662 0.00000 -0.00002 0.00002 0.00001 1.90663 A14 1.90658 0.00001 0.00000 0.00000 0.00001 1.90659 A15 2.00347 -0.00002 0.00007 -0.00018 -0.00011 2.00336 A16 1.86192 0.00000 -0.00008 0.00012 0.00004 1.86195 A17 1.89002 0.00001 0.00000 0.00000 0.00000 1.89002 A18 1.89005 0.00001 0.00001 0.00006 0.00007 1.89012 A19 1.99187 0.00000 0.00000 -0.00006 -0.00006 1.99181 A20 2.21854 -0.00003 0.00000 -0.00003 -0.00004 2.21851 A21 2.07277 0.00002 0.00001 0.00009 0.00010 2.07287 A22 2.14516 0.00000 0.00001 -0.00001 0.00000 2.14517 A23 2.11425 0.00000 0.00005 -0.00011 -0.00006 2.11419 A24 2.02377 0.00001 -0.00006 0.00012 0.00006 2.02383 D1 3.14112 0.00002 0.00005 0.00093 0.00098 -3.14108 D2 0.00049 -0.00001 -0.00015 -0.00038 -0.00053 -0.00004 D3 -0.00021 0.00000 0.00004 0.00027 0.00031 0.00010 D4 -3.14085 -0.00003 -0.00016 -0.00104 -0.00119 3.14114 D5 -2.13554 0.00001 0.00016 -0.00012 0.00003 -2.13551 D6 2.13497 0.00001 0.00025 -0.00032 -0.00007 2.13490 D7 -0.00041 0.00001 0.00022 -0.00009 0.00014 -0.00027 D8 1.00697 -0.00001 -0.00003 -0.00138 -0.00142 1.00555 D9 -1.00570 -0.00002 0.00006 -0.00158 -0.00152 -1.00722 D10 -3.14108 -0.00001 0.00003 -0.00135 -0.00131 3.14079 D11 1.01595 -0.00001 -0.00002 -0.00064 -0.00066 1.01529 D12 -1.01469 -0.00001 0.00008 -0.00079 -0.00071 -1.01540 D13 -3.14097 -0.00001 0.00002 -0.00075 -0.00073 3.14148 D14 -3.14110 0.00000 0.00010 -0.00062 -0.00053 3.14156 D15 1.11145 0.00000 0.00020 -0.00078 -0.00058 1.11087 D16 -1.01483 0.00000 0.00014 -0.00073 -0.00059 -1.01543 D17 -1.11048 0.00001 -0.00001 -0.00044 -0.00045 -1.11093 D18 -3.14112 0.00000 0.00010 -0.00060 -0.00050 3.14157 D19 1.01579 0.00000 0.00004 -0.00056 -0.00052 1.01527 D20 3.14103 0.00000 -0.00029 0.00071 0.00042 3.14144 D21 -0.00099 0.00001 -0.00024 0.00131 0.00107 0.00008 D22 -1.00690 -0.00001 -0.00026 0.00061 0.00035 -1.00654 D23 2.13427 0.00000 -0.00020 0.00121 0.00101 2.13528 D24 1.00578 0.00000 -0.00035 0.00078 0.00043 1.00621 D25 -2.13623 0.00001 -0.00029 0.00138 0.00109 -2.13515 D26 -0.00006 0.00001 0.00013 -0.00015 -0.00002 -0.00008 D27 -3.14117 -0.00002 -0.00001 -0.00073 -0.00074 3.14128 D28 3.14109 0.00002 0.00019 0.00048 0.00066 -3.14143 D29 -0.00002 -0.00001 0.00005 -0.00011 -0.00006 -0.00008 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.003462D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9532 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9092 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1377 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7606 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.114 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1254 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2865 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2956 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7913 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6794 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2369 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2425 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2412 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2392 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7902 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.68 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.29 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2918 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1258 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1131 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7611 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9089 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1377 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9534 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0269 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0281 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0123 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0427 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.3575 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.3249 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -0.0234 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.6953 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.6223 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0294 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2094 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1377 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0354 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0284 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.6813 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1456 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.6257 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0272 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.2003 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9676 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0569 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6909 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.2846 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6272 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3972 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0032 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0245 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0287 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.800066 1.072187 -1.606764 2 1 0 -6.402151 0.078144 -1.545184 3 1 0 -7.870159 1.148447 -1.642576 4 6 0 -6.039608 2.146378 -1.637978 5 1 0 -6.510344 3.112750 -1.700777 6 6 0 -4.526923 2.196394 -1.596180 7 1 0 -4.229180 2.802259 -0.744520 8 1 0 -4.178035 2.715085 -2.485171 9 6 0 -3.839956 0.826858 -1.507317 10 1 0 -4.137263 0.221102 -2.359233 11 1 0 -4.189235 0.308028 -0.618590 12 6 0 -2.327301 0.876947 -1.464673 13 1 0 -1.856540 -0.089412 -1.401829 14 6 0 -1.566856 1.951128 -1.496640 15 1 0 -1.964782 2.945109 -1.559185 16 1 0 -0.496752 1.874887 -1.461180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072497 0.000000 3 H 1.073405 1.819363 0.000000 4 C 1.316494 2.101818 2.084899 0.000000 5 H 2.063171 3.040518 2.389763 1.076760 0.000000 6 C 2.535968 2.829499 3.503936 1.514088 2.187374 7 H 3.216530 3.575426 4.098575 2.122756 2.492898 8 H 3.216482 3.575434 4.098304 2.122879 2.492604 9 C 2.971923 2.669617 4.045275 2.568399 3.520469 10 H 2.895008 2.410982 3.912554 2.801038 3.798250 11 H 2.894281 2.410066 3.912039 2.800457 3.798044 12 C 4.479278 4.153188 5.552354 3.927176 4.748938 13 H 5.082298 4.550956 6.144417 4.748955 5.656951 14 C 5.307650 5.185606 6.355880 4.479241 5.082234 15 H 5.185563 5.282985 6.173202 4.153117 4.550855 16 H 6.355886 6.173256 7.411325 5.552316 6.144347 6 7 8 9 10 6 C 0.000000 7 H 1.086761 0.000000 8 H 1.086769 1.743583 0.000000 9 C 1.534748 2.153036 2.153114 0.000000 10 H 2.153106 3.046001 2.497494 1.086781 0.000000 11 H 2.153054 2.497727 3.046009 1.086745 1.743587 12 C 2.568380 2.800463 2.800962 1.514085 2.122813 13 H 3.520459 3.797794 3.798444 2.187376 2.492937 14 C 2.971878 2.894491 2.894664 2.535957 3.216216 15 H 2.669552 2.410723 2.410155 2.829479 3.574907 16 H 4.045228 3.912115 3.912331 3.503927 4.098149 11 12 13 14 15 11 H 0.000000 12 C 2.122810 0.000000 13 H 2.492566 1.076761 0.000000 14 C 3.216772 1.316497 2.063180 0.000000 15 H 3.575906 2.101820 3.040526 1.072499 0.000000 16 H 4.098711 2.084900 2.389774 1.073403 1.819366 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 -2.611680 -0.471135 -0.000044 2 1 0 -2.200304 -1.461599 -0.000185 3 1 0 -3.683197 -0.407508 -0.000459 4 6 0 -1.865330 0.613355 0.000328 5 1 0 -2.349197 1.575271 0.000006 6 6 0 -0.352774 0.681460 0.000025 7 1 0 -0.036775 1.248069 0.871889 8 1 0 -0.036973 1.248420 -0.871694 9 6 0 0.352789 -0.681490 -0.000239 10 1 0 0.037216 -1.247972 -0.872366 11 1 0 0.036591 -1.248581 0.871220 12 6 0 1.865340 -0.613355 0.000308 13 1 0 2.349233 -1.575261 0.000673 14 6 0 2.611654 0.471162 -0.000073 15 1 0 2.200238 1.461612 -0.000898 16 1 0 3.683172 0.407572 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3627121 1.6762034 1.4870587 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16874 -11.16850 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97105 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72463 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57909 -0.57492 -0.51286 -0.49862 -0.48697 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27678 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33538 0.34754 0.36334 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40720 0.40768 0.52210 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63458 0.89156 0.89311 0.92653 Alpha virt. eigenvalues -- 0.95011 0.98935 0.99537 1.06350 1.08497 Alpha virt. eigenvalues -- 1.08909 1.09257 1.11362 1.12395 1.12933 Alpha virt. eigenvalues -- 1.19937 1.26698 1.27501 1.32671 1.34246 Alpha virt. eigenvalues -- 1.35920 1.39653 1.39912 1.43163 1.46120 Alpha virt. eigenvalues -- 1.48546 1.51026 1.51810 1.63344 1.65232 Alpha virt. eigenvalues -- 1.73447 1.75684 2.00386 2.02911 2.21543 Alpha virt. eigenvalues -- 2.71087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208932 0.399100 0.397393 0.547290 -0.044744 -0.070103 2 H 0.399100 0.465845 -0.022286 -0.051205 0.002248 -0.002792 3 H 0.397393 -0.022286 0.465047 -0.051213 -0.002738 0.002532 4 C 0.547290 -0.051205 -0.051213 5.232676 0.404364 0.277197 5 H -0.044744 0.002248 -0.002738 0.404364 0.462475 -0.042505 6 C -0.070103 -0.002792 0.002532 0.277197 -0.042505 5.433066 7 H 0.000966 0.000052 -0.000051 -0.048098 -0.000716 0.384241 8 H 0.000960 0.000052 -0.000051 -0.048080 -0.000714 0.384257 9 C -0.005767 0.000773 0.000057 -0.068926 0.002377 0.253768 10 H 0.000901 0.000414 -0.000017 -0.000251 -0.000004 -0.043989 11 H 0.000897 0.000416 -0.000017 -0.000254 -0.000004 -0.044003 12 C 0.000025 0.000024 0.000000 0.003223 -0.000038 -0.068929 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000025 0.000003 -0.005769 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000773 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000966 0.000960 -0.005767 0.000901 0.000897 0.000025 2 H 0.000052 0.000052 0.000773 0.000414 0.000416 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048098 -0.048080 -0.068926 -0.000251 -0.000254 0.003223 5 H -0.000716 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384241 0.384257 0.253768 -0.043989 -0.044003 -0.068929 7 H 0.508646 -0.029540 -0.044010 0.003389 -0.002964 -0.000252 8 H -0.029540 0.508623 -0.043984 -0.002968 0.003388 -0.000253 9 C -0.044010 -0.043984 5.433067 0.384241 0.384258 0.277194 10 H 0.003389 -0.002968 0.384241 0.508629 -0.029539 -0.048090 11 H -0.002964 0.003388 0.384258 -0.029539 0.508636 -0.048090 12 C -0.000252 -0.000253 0.277194 -0.048090 -0.048090 5.232685 13 H -0.000004 -0.000004 -0.042504 -0.000711 -0.000719 0.404364 14 C 0.000900 0.000897 -0.070106 0.000958 0.000968 0.547289 15 H 0.000414 0.000416 -0.002792 0.000052 0.000052 -0.051205 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051213 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000025 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005769 0.000773 0.000057 7 H -0.000004 0.000900 0.000414 -0.000017 8 H -0.000004 0.000897 0.000416 -0.000017 9 C -0.042504 -0.070106 -0.002792 0.002532 10 H -0.000711 0.000958 0.000052 -0.000051 11 H -0.000719 0.000968 0.000052 -0.000051 12 C 0.404364 0.547289 -0.051205 -0.051213 13 H 0.462473 -0.044742 0.002248 -0.002738 14 C -0.044742 5.208935 0.399100 0.397392 15 H 0.002248 0.399100 0.465844 -0.022286 16 H -0.002738 0.397392 -0.022286 0.465046 Mulliken charges: 1 1 C -0.435844 2 H 0.207357 3 H 0.211346 4 C -0.196734 5 H 0.219991 6 C -0.460177 7 H 0.227045 8 H 0.227017 9 C -0.460179 10 H 0.227036 11 H 0.227026 12 C -0.196735 13 H 0.219992 14 C -0.435844 15 H 0.207357 16 H 0.211346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017141 4 C 0.023257 6 C -0.006116 9 C -0.006117 12 C 0.023257 14 C -0.017141 Electronic spatial extent (au): = 817.1798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0014 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3115 YY= -35.9388 ZZ= -42.4109 XY= -0.3891 XZ= 0.0012 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5755 YY= 2.9483 ZZ= -3.5238 XY= -0.3891 XZ= 0.0012 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= -0.0036 XYY= 0.0001 XXY= -0.0001 XXZ= -0.0095 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0025 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4871 YYYY= -164.3664 ZZZZ= -56.7007 XXXY= 0.1445 XXXZ= 0.0267 YYYX= -3.2375 YYYZ= -0.0076 ZZZX= 0.0010 ZZZY= 0.0006 XXYY= -168.3248 XXZZ= -184.6384 YYZZ= -37.7066 XXYZ= -0.0084 YYXZ= 0.0005 ZZXY= -0.1451 N-N= 2.171817243734D+02 E-N=-9.725094917997D+02 KE= 2.312755585464D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|MM5713|20-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-6.8000655365,1.0721866105,-1.6067638426|H,-6.40215 12042,0.0781436544,-1.5451839489|H,-7.87015856,1.1484472408,-1.6425762 879|C,-6.0396076767,2.1463777036,-1.6379778021|H,-6.5103436862,3.11274 99603,-1.700777456|C,-4.5269230512,2.1963942196,-1.5961804873|H,-4.229 1804908,2.8022589927,-0.7445196634|H,-4.1780350291,2.7150853524,-2.485 1709114|C,-3.8399555932,0.8268578691,-1.5073170046|H,-4.137262883,0.22 11018648,-2.3592330708|H,-4.1892351158,0.3080283625,-0.6185904177|C,-2 .327300822,0.8769468864,-1.4646727265|H,-1.8565404045,-0.0894124675,-1 .4018292865|C,-1.5668562928,1.9511284069,-1.4966403102|H,-1.9647820663 ,2.9451087935,-1.559184975|H,-0.4967519876,1.8748872503,-1.4611799591| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6890706|RMSD=5.551e-009|RM SF=2.233e-005|Dipole=0.0000227,-0.0000317,-0.0005616|Quadrupole=0.4177 872,2.1863246,-2.6041118,-0.26055,0.1035494,-0.2506043|PG=C01 [X(C6H10 )]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 13:26:43 2016.