Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimising the Reactants and Products\hexadiene_gauche.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 -3.64936 -1.65801 -0.24137 H -2.99417 -2.50396 -0.24413 H -4.706 -1.80173 -0.32942 C -3.1455 -0.4052 -0.12673 H -3.80069 0.44074 -0.12396 C -1.62473 -0.19836 0. H -1.13718 -0.59772 -0.8647 H -1.4123 0.84743 0.07812 C -1.11139 -0.92188 1.25881 H -0.05664 -0.76857 1.35314 H -1.60734 -0.53046 2.12237 C -1.40232 -2.42939 1.13898 H -2.23054 -2.76755 0.55195 C -0.61295 -3.32919 1.77446 H 0.07955 -3.92581 1.21824 H -0.68246 -3.44339 2.83608 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) 109.4713 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) 59.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.8889 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.1111 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.1111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -0.1111 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 119.8889 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -179.34 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.34 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.66 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.66 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.34 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.34 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.34 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.66 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -179.34 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -27.65 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 152.35 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -147.6499 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 32.3501 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 92.35 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -87.65 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -106.3833 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 73.6167 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 73.6167 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -106.3833 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 -3.649362 -1.658014 -0.241366 2 1 0 -2.994171 -2.503955 -0.244133 3 1 0 -4.706004 -1.801729 -0.329416 4 6 0 -3.145501 -0.405198 -0.126726 5 1 0 -3.800692 0.440743 -0.123959 6 6 0 -1.624726 -0.198356 0.000000 7 1 0 -1.137177 -0.597721 -0.864699 8 1 0 -1.412299 0.847432 0.078121 9 6 0 -1.111392 -0.921879 1.258810 10 1 0 -0.056642 -0.768574 1.353143 11 1 0 -1.607340 -0.530463 2.122366 12 6 0 -1.402316 -2.429395 1.138975 13 1 0 -2.230537 -2.767552 0.551948 14 6 0 -0.612954 -3.329188 1.774464 15 1 0 0.079550 -3.925809 1.218243 16 1 0 -0.682455 -3.443393 2.836079 --------------------------------------------------------------------- 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 2.797112 2.732628 3.804299 2.148263 2.953204 8 H 3.373986 3.719941 4.246485 2.148263 2.431184 9 C 3.038703 2.882127 4.027137 2.514810 3.316795 10 H 4.030038 3.767216 5.051237 3.444286 4.202641 11 H 3.320912 3.379096 4.150792 2.727644 3.286337 12 C 2.747651 2.110106 3.669400 2.956022 3.947772 13 H 1.968118 1.134180 2.799564 2.622684 3.635299 14 C 4.009510 3.228922 4.848969 4.310225 5.289430 15 H 4.601971 3.688899 5.459716 4.960302 5.993711 16 H 4.632579 3.964124 5.376278 4.906673 5.794113 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 2.472968 2.464744 1.070000 0.000000 11 H 2.148263 3.024588 2.472968 1.070000 1.747303 12 C 2.514809 2.727643 3.444286 1.540000 2.148263 13 H 2.696742 2.812559 3.736593 2.271265 3.060007 14 C 3.738250 3.834176 4.578284 2.511867 2.654005 15 H 4.275813 4.110383 5.129261 3.231653 3.163049 16 H 4.411517 4.690456 5.152687 3.004962 3.121763 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.803418 1.070000 0.000000 14 C 2.990435 1.355200 2.103938 0.000000 15 H 3.897616 2.107479 2.668710 1.070000 0.000000 16 H 3.138465 2.103938 2.840875 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 1.427994 -1.338525 0.019524 2 1 0 0.507775 -1.567017 0.515395 3 1 0 2.048940 -2.130644 -0.343620 4 6 0 1.809736 -0.049320 -0.150160 5 1 0 2.729955 0.179172 -0.646031 6 6 0 0.916038 1.090739 0.372495 7 1 0 0.794100 0.991717 1.430902 8 1 0 1.374202 2.032399 0.152806 9 6 0 -0.461573 1.018032 -0.311977 10 1 0 -1.078640 1.817019 0.042632 11 1 0 -0.338581 1.105516 -1.371278 12 6 0 -1.128083 -0.330532 0.017782 13 1 0 -0.522537 -1.185994 0.233182 14 6 0 -2.478930 -0.437507 0.036091 15 1 0 -3.000245 -0.519217 0.966927 16 1 0 -3.026057 -0.440270 -0.883444 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2992451 2.4121692 1.8693844 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 222.9139644276 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= 9.30D-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=4723458. 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) = -231.514326328 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0005 ********************************************************************** 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 -- -11.18210 -11.17057 -11.16871 -11.16771 -11.15860 Alpha occ. eigenvalues -- -11.14758 -1.10474 -1.03067 -0.97818 -0.86931 Alpha occ. eigenvalues -- -0.79129 -0.74538 -0.65361 -0.64200 -0.59992 Alpha occ. eigenvalues -- -0.57255 -0.57096 -0.53931 -0.51466 -0.48873 Alpha occ. eigenvalues -- -0.44773 -0.35615 -0.25881 Alpha virt. eigenvalues -- 0.09840 0.17228 0.27331 0.30111 0.32291 Alpha virt. eigenvalues -- 0.33071 0.34451 0.35837 0.36585 0.39134 Alpha virt. eigenvalues -- 0.40090 0.44523 0.46114 0.48169 0.54062 Alpha virt. eigenvalues -- 0.58056 0.58832 0.86551 0.93294 0.94920 Alpha virt. eigenvalues -- 0.99000 1.00214 1.01084 1.03651 1.05399 Alpha virt. eigenvalues -- 1.06526 1.08952 1.09815 1.11706 1.14982 Alpha virt. eigenvalues -- 1.18812 1.23043 1.25379 1.29258 1.33877 Alpha virt. eigenvalues -- 1.34884 1.38045 1.38795 1.39970 1.43627 Alpha virt. eigenvalues -- 1.45679 1.45904 1.51246 1.62024 1.71494 Alpha virt. eigenvalues -- 1.76644 1.85565 2.02438 2.05308 2.35014 Alpha virt. eigenvalues -- 2.50581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342876 0.401131 0.392021 0.514840 -0.039728 -0.090306 2 H 0.401131 0.485868 -0.017299 -0.059482 0.001746 0.001757 3 H 0.392021 -0.017299 0.456539 -0.047734 -0.001719 0.002456 4 C 0.514840 -0.059482 -0.047734 5.319976 0.404760 0.267033 5 H -0.039728 0.001746 -0.001719 0.404760 0.433826 -0.029484 6 C -0.090306 0.001757 0.002456 0.267033 -0.029484 5.456411 7 H -0.001624 0.000270 0.000001 -0.045557 0.001196 0.390311 8 H 0.003050 -0.000044 -0.000044 -0.041007 -0.002059 0.391388 9 C 0.005863 -0.000861 -0.000120 -0.095672 0.001808 0.238453 10 H -0.000095 -0.000116 0.000001 0.004331 -0.000031 -0.045378 11 H 0.000737 0.000257 0.000018 -0.001601 -0.000048 -0.034665 12 C -0.064564 -0.032742 0.000980 0.003191 -0.000167 -0.071689 13 H -0.030573 0.001066 0.001363 0.000567 -0.000055 -0.003987 14 C 0.001515 0.000676 -0.000021 0.000108 0.000001 0.002881 15 H 0.000047 -0.000193 0.000000 0.000003 0.000000 -0.000178 16 H -0.000072 0.000015 0.000001 -0.000005 0.000000 0.000040 7 8 9 10 11 12 1 C -0.001624 0.003050 0.005863 -0.000095 0.000737 -0.064564 2 H 0.000270 -0.000044 -0.000861 -0.000116 0.000257 -0.032742 3 H 0.000001 -0.000044 -0.000120 0.000001 0.000018 0.000980 4 C -0.045557 -0.041007 -0.095672 0.004331 -0.001601 0.003191 5 H 0.001196 -0.002059 0.001808 -0.000031 -0.000048 -0.000167 6 C 0.390311 0.391388 0.238453 -0.045378 -0.034665 -0.071689 7 H 0.481128 -0.022378 -0.049494 -0.000924 0.003541 0.000605 8 H -0.022378 0.483246 -0.037910 -0.001536 -0.001815 0.003536 9 C -0.049494 -0.037910 5.547764 0.400682 0.353185 0.219182 10 H -0.000924 -0.001536 0.400682 0.475331 -0.021692 -0.042526 11 H 0.003541 -0.001815 0.353185 -0.021692 0.516215 -0.052956 12 C 0.000605 0.003536 0.219182 -0.042526 -0.052956 5.557238 13 H 0.001576 0.000067 -0.047862 0.001511 0.003054 0.384958 14 C 0.000371 -0.000025 -0.104730 -0.006552 0.006996 0.483386 15 H -0.000038 0.000001 0.006000 0.000157 -0.000191 -0.066491 16 H 0.000007 0.000000 -0.003527 0.000144 0.001204 -0.073269 13 14 15 16 1 C -0.030573 0.001515 0.000047 -0.000072 2 H 0.001066 0.000676 -0.000193 0.000015 3 H 0.001363 -0.000021 0.000000 0.000001 4 C 0.000567 0.000108 0.000003 -0.000005 5 H -0.000055 0.000001 0.000000 0.000000 6 C -0.003987 0.002881 -0.000178 0.000040 7 H 0.001576 0.000371 -0.000038 0.000007 8 H 0.000067 -0.000025 0.000001 0.000000 9 C -0.047862 -0.104730 0.006000 -0.003527 10 H 0.001511 -0.006552 0.000157 0.000144 11 H 0.003054 0.006996 -0.000191 0.001204 12 C 0.384958 0.483386 -0.066491 -0.073269 13 H 0.482195 -0.052459 -0.001459 0.004099 14 C -0.052459 5.378025 0.376070 0.379650 15 H -0.001459 0.376070 0.499505 -0.030282 16 H 0.004099 0.379650 -0.030282 0.506195 Mulliken charges: 1 1 C -0.435118 2 H 0.217949 3 H 0.213558 4 C -0.223751 5 H 0.229954 6 C -0.475043 7 H 0.241010 8 H 0.225527 9 C -0.432762 10 H 0.236691 11 H 0.227760 12 C -0.248672 13 H 0.255938 14 C -0.465891 15 H 0.217050 16 H 0.215799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003610 4 C 0.006203 6 C -0.008507 9 C 0.031689 12 C 0.007266 14 C -0.033042 Electronic spatial extent (au): = 692.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.5177 Z= -0.0738 Tot= 0.7751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6370 YY= -38.1347 ZZ= -39.9942 XY= 0.2798 XZ= -1.4899 YZ= 0.0943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3817 YY= 1.1206 ZZ= -0.7389 XY= 0.2798 XZ= -1.4899 YZ= 0.0943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4971 YYY= 1.3256 ZZZ= 0.5205 XYY= 4.7078 XXY= 2.2294 XXZ= -4.7532 XZZ= -2.9565 YZZ= 1.5071 YYZ= -0.0786 XYZ= 0.4987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -616.7579 YYYY= -247.5766 ZZZZ= -74.1967 XXXY= 3.3800 XXXZ= -16.0174 YYYX= -8.1533 YYYZ= 1.6906 ZZZX= -0.5507 ZZZY= -0.0005 XXYY= -150.5709 XXZZ= -113.9562 YYZZ= -57.8365 XXYZ= 4.9389 YYXZ= -3.3948 ZZXY= 2.7334 N-N= 2.229139644276D+02 E-N=-9.839463341907D+02 KE= 2.314083082301D+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 -0.009005595 0.052551323 -0.011275592 2 1 -0.040976370 0.015170919 -0.033160504 3 1 -0.002665340 -0.003293609 0.000228918 4 6 0.001807655 -0.049398780 -0.006452297 5 1 -0.000011010 0.002637982 0.001559120 6 6 -0.026437424 -0.003728151 0.005592680 7 1 0.005430068 -0.001450738 -0.007842805 8 1 0.004633167 0.008713495 -0.000540458 9 6 -0.036862933 -0.009752919 0.021123272 10 1 0.006285677 -0.003468693 0.002277912 11 1 -0.002757417 0.014675580 0.010136994 12 6 0.028392422 -0.004212632 0.017323878 13 1 0.067334705 -0.004572746 -0.010364570 14 6 -0.008877703 0.000813661 0.000001707 15 1 -0.028537913 -0.043580833 -0.002531230 16 1 0.042248011 0.028896141 0.013922975 ------------------------------------------------------------------- Cartesian Forces: Max 0.067334705 RMS 0.021941403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203497561 RMS 0.052583465 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=-3.51939869D-01 EMin= 2.36824033D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.29115975 RMS(Int)= 0.01462726 Iteration 2 RMS(Cart)= 0.03487277 RMS(Int)= 0.00099258 Iteration 3 RMS(Cart)= 0.00069989 RMS(Int)= 0.00096508 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00096508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03700 0.00000 -0.02203 -0.02203 1.99998 R2 2.02201 0.00306 0.00000 0.00182 0.00182 2.02383 R3 2.56096 -0.03625 0.00000 -0.01754 -0.01754 2.54342 R4 2.02201 0.00210 0.00000 0.00125 0.00125 2.02326 R5 2.91018 0.05188 0.00000 0.03512 0.03512 2.94530 R6 2.02201 0.00935 0.00000 0.00557 0.00557 2.02758 R7 2.02201 0.00940 0.00000 0.00560 0.00560 2.02760 R8 2.91018 0.07479 0.00000 0.05062 0.05062 2.96080 R9 2.02201 0.00590 0.00000 0.00351 0.00351 2.02552 R10 2.02201 0.01483 0.00000 0.00883 0.00883 2.03084 R11 2.91018 0.00175 0.00000 0.00119 0.00119 2.91137 R12 2.02201 -0.04499 0.00000 -0.02679 -0.02679 1.99522 R13 2.56096 0.01737 0.00000 0.00840 0.00840 2.56936 R14 2.02201 0.00715 0.00000 0.00426 0.00426 2.02626 R15 2.02201 0.00799 0.00000 0.00476 0.00476 2.02676 A1 2.09241 -0.01960 0.00000 -0.01651 -0.01664 2.07578 A2 2.09836 0.03339 0.00000 0.02812 0.02800 2.12635 A3 2.09241 -0.01378 0.00000 -0.01161 -0.01174 2.08067 A4 2.09836 -0.07858 0.00000 -0.05909 -0.05916 2.03920 A5 2.09241 0.16069 0.00000 0.12117 0.12110 2.21351 A6 2.09241 -0.08211 0.00000 -0.06207 -0.06214 2.03028 A7 1.91063 -0.04278 0.00000 -0.02389 -0.02740 1.88324 A8 1.91063 -0.07666 0.00000 -0.06341 -0.06066 1.84997 A9 1.91063 0.20350 0.00000 0.15575 0.15577 2.06640 A10 1.91063 0.02556 0.00000 0.01180 0.00972 1.92036 A11 1.91063 -0.02603 0.00000 -0.01024 -0.01291 1.89772 A12 1.91063 -0.08359 0.00000 -0.07001 -0.06761 1.84303 A13 1.91063 -0.04525 0.00000 -0.03453 -0.03318 1.87745 A14 1.91063 -0.05365 0.00000 -0.03819 -0.03980 1.87083 A15 1.91063 0.18127 0.00000 0.13876 0.13913 2.04977 A16 1.91063 0.02265 0.00000 0.01037 0.00857 1.91920 A17 1.91063 -0.07792 0.00000 -0.06354 -0.06281 1.84782 A18 1.91063 -0.02711 0.00000 -0.01287 -0.01359 1.89705 A19 2.09241 0.02026 0.00000 0.01682 0.01682 2.10923 A20 2.09836 -0.00558 0.00000 -0.00421 -0.00421 2.09415 A21 2.09241 -0.01468 0.00000 -0.01261 -0.01261 2.07980 A22 2.09836 0.00555 0.00000 0.00467 0.00467 2.10303 A23 2.09241 0.00652 0.00000 0.00549 0.00549 2.09791 A24 2.09241 -0.01207 0.00000 -0.01017 -0.01017 2.08225 D1 3.14159 -0.03639 0.00000 -0.04187 -0.04187 3.09972 D2 0.00000 -0.01755 0.00000 -0.01955 -0.01954 -0.01954 D3 0.00000 -0.00997 0.00000 -0.01179 -0.01180 -0.01180 D4 3.14159 0.00887 0.00000 0.01053 0.01054 -3.13105 D5 1.04526 0.00102 0.00000 -0.00668 -0.00695 1.03830 D6 3.13965 -0.04082 0.00000 -0.04569 -0.04466 3.09500 D7 -1.04914 -0.06552 0.00000 -0.07489 -0.07563 -1.12477 D8 -2.09633 0.01981 0.00000 0.01556 0.01528 -2.08105 D9 -0.00194 -0.02203 0.00000 -0.02344 -0.02242 -0.02436 D10 2.09246 -0.04674 0.00000 -0.05264 -0.05340 2.03906 D11 -3.13007 0.04665 0.00000 0.05153 0.05251 -3.07757 D12 -1.03568 0.01383 0.00000 0.01970 0.02140 -1.01428 D13 1.05872 0.05878 0.00000 0.06552 0.06666 1.12538 D14 1.05872 -0.00964 0.00000 -0.00832 -0.00899 1.04973 D15 -3.13007 -0.04246 0.00000 -0.04015 -0.04010 3.11301 D16 -1.03568 0.00250 0.00000 0.00567 0.00517 -1.03051 D17 -1.03568 0.02619 0.00000 0.02637 0.02518 -1.01050 D18 1.05872 -0.00664 0.00000 -0.00546 -0.00594 1.05278 D19 -3.13007 0.03832 0.00000 0.04036 0.03933 -3.09074 D20 -0.48258 -0.00753 0.00000 -0.00951 -0.01077 -0.49336 D21 2.65901 -0.00435 0.00000 -0.00574 -0.00698 2.65203 D22 -2.57698 -0.01540 0.00000 -0.01328 -0.01226 -2.58924 D23 0.56461 -0.01222 0.00000 -0.00951 -0.00847 0.55614 D24 1.61181 0.02118 0.00000 0.02081 0.02102 1.63283 D25 -1.52978 0.02436 0.00000 0.02458 0.02482 -1.50497 D26 -1.85674 -0.04607 0.00000 -0.05253 -0.05251 -1.90925 D27 1.28485 -0.04685 0.00000 -0.05341 -0.05339 1.23146 D28 1.28485 -0.04289 0.00000 -0.04877 -0.04878 1.23607 D29 -1.85674 -0.04366 0.00000 -0.04964 -0.04966 -1.90640 Item Value Threshold Converged? Maximum Force 0.203498 0.000450 NO RMS Force 0.052583 0.000300 NO Maximum Displacement 0.978397 0.001800 NO RMS Displacement 0.315504 0.001200 NO Predicted change in Energy=-1.412124D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.962627 -1.454671 -0.505333 2 1 0 -3.511916 -2.405518 -0.618630 3 1 0 -5.018306 -1.360091 -0.658818 4 6 0 -3.241229 -0.358069 -0.207765 5 1 0 -3.772946 0.569469 -0.150634 6 6 0 -1.703447 -0.289435 0.036570 7 1 0 -1.212519 -0.638042 -0.851506 8 1 0 -1.475931 0.746356 0.199718 9 6 0 -1.110435 -1.050530 1.271031 10 1 0 -0.061099 -0.835492 1.310201 11 1 0 -1.597359 -0.662826 2.147108 12 6 0 -1.226383 -2.586758 1.280748 13 1 0 -2.017350 -3.073206 0.778249 14 6 0 -0.305323 -3.333547 1.946026 15 1 0 0.404152 -3.929705 1.406616 16 1 0 -0.281301 -3.330986 3.018270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058341 0.000000 3 H 1.070963 1.834051 0.000000 4 C 1.345918 2.105737 2.089377 0.000000 5 H 2.063719 3.022864 2.352100 1.070661 0.000000 6 C 2.599101 2.859660 3.552204 1.558584 2.248463 7 H 2.889604 2.909541 3.878466 2.146731 2.916349 8 H 3.394890 3.840474 4.209825 2.121810 2.330304 9 C 3.384346 3.342742 4.369394 2.684516 3.425564 10 H 4.347582 4.253646 5.359677 3.556035 4.229156 11 H 3.641010 3.788378 4.479094 2.888012 3.395784 12 C 3.458140 2.977271 4.432302 3.352958 4.300651 13 H 2.837488 2.151930 3.742414 3.137208 4.148978 14 C 4.786982 4.209624 5.735150 4.702321 5.626182 15 H 5.371229 4.664800 6.346021 5.352720 6.333699 16 H 5.430331 4.951808 6.312260 5.292137 6.119402 6 7 8 9 10 6 C 0.000000 7 H 1.072947 0.000000 8 H 1.072961 1.758129 0.000000 9 C 1.566787 2.164655 2.123699 0.000000 10 H 2.148866 2.457180 2.395238 1.071859 0.000000 11 H 2.145937 3.023310 2.406838 1.074672 1.757931 12 C 2.655797 2.888631 3.512912 1.540628 2.103732 13 H 2.897931 3.038729 3.900883 2.270803 3.019479 14 C 3.855825 3.989352 4.589719 2.513163 2.589246 15 H 4.423863 4.306714 5.182361 3.256073 3.130481 16 H 4.490442 4.805651 5.098637 2.990115 3.032075 11 12 13 14 15 11 H 0.000000 12 C 2.142363 0.000000 13 H 2.803587 1.055824 0.000000 14 C 2.973641 1.359647 2.088663 0.000000 15 H 3.902163 2.116128 2.644259 1.072252 0.000000 16 H 3.100002 2.113301 2.845700 1.072516 1.850875 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 2.024242 -1.198058 0.007730 2 1 0 1.278284 -1.749084 0.517635 3 1 0 2.879310 -1.715974 -0.376435 4 6 0 1.943639 0.137235 -0.140567 5 1 0 2.761837 0.618870 -0.635436 6 6 0 0.794439 1.064797 0.357581 7 1 0 0.724378 0.959932 1.423091 8 1 0 1.091147 2.064619 0.105454 9 6 0 -0.633159 0.880342 -0.261097 10 1 0 -1.265743 1.640336 0.152580 11 1 0 -0.539552 1.018659 -1.322712 12 6 0 -1.353360 -0.456106 0.001109 13 1 0 -0.805226 -1.343799 0.163325 14 6 0 -2.712037 -0.503307 0.021337 15 1 0 -3.237413 -0.659166 0.942972 16 1 0 -3.269615 -0.383818 -0.887025 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9534384 1.8758860 1.5590006 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 214.2141786428 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= 1.08D-02 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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 -0.013353 -0.000195 -0.048862 Ang= -5.81 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=4722881. 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) = -231.562471419 A.U. after 16 cycles NFock= 16 Conv=0.17D-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 0.021245206 0.040978942 0.007743384 2 1 0.001146810 -0.010436165 -0.001558827 3 1 -0.001651035 -0.003886518 -0.000918248 4 6 -0.003230766 -0.034520600 0.001859004 5 1 0.001410943 0.004743469 0.002892087 6 6 -0.022890385 -0.014889734 0.001175356 7 1 0.005819289 0.000454058 -0.006792692 8 1 0.006788501 0.006296288 -0.003125130 9 6 -0.041019272 -0.005837807 0.024457611 10 1 0.003001424 0.003437325 0.001881135 11 1 0.000145484 0.012203481 0.009745577 12 6 0.018418084 0.011325668 0.007002790 13 1 0.010599793 -0.002462345 -0.049889889 14 6 -0.011778579 0.001697776 -0.003526164 15 1 -0.025631396 -0.043380008 0.004591095 16 1 0.037625899 0.034276171 0.004462913 ------------------------------------------------------------------- Cartesian Forces: Max 0.049889889 RMS 0.017978335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045345588 RMS 0.013198127 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= -4.81D-02 DEPred=-1.41D-01 R= 3.41D-01 Trust test= 3.41D-01 RLast= 3.56D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00251 0.01195 0.01231 Eigenvalues --- 0.02615 0.02681 0.02683 0.02731 0.03556 Eigenvalues --- 0.03931 0.05295 0.05430 0.09855 0.10005 Eigenvalues --- 0.13223 0.13310 0.15964 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16090 0.21955 0.22042 Eigenvalues --- 0.22191 0.28049 0.28501 0.28519 0.36718 Eigenvalues --- 0.37119 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53419 Eigenvalues --- 0.53912 1.37248 RFO step: Lambda=-9.69824425D-02 EMin= 2.36821275D-03 Quartic linear search produced a step of 0.12496. Iteration 1 RMS(Cart)= 0.06436534 RMS(Int)= 0.05283857 Iteration 2 RMS(Cart)= 0.05885212 RMS(Int)= 0.00677978 Iteration 3 RMS(Cart)= 0.00763286 RMS(Int)= 0.00020144 Iteration 4 RMS(Cart)= 0.00009754 RMS(Int)= 0.00018024 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99998 0.01003 -0.00275 0.02227 0.01952 2.01949 R2 2.02383 0.00142 0.00023 0.00325 0.00348 2.02731 R3 2.54342 -0.03400 -0.00219 -0.05627 -0.05846 2.48495 R4 2.02326 0.00356 0.00016 0.00811 0.00827 2.03152 R5 2.94530 -0.02010 0.00439 -0.05344 -0.04905 2.89624 R6 2.02758 0.00814 0.00070 0.01859 0.01929 2.04686 R7 2.02760 0.00704 0.00070 0.01611 0.01681 2.04441 R8 2.96080 -0.00974 0.00633 -0.02344 -0.01712 2.94368 R9 2.02552 0.00370 0.00044 0.00847 0.00891 2.03443 R10 2.03084 0.01228 0.00110 0.02807 0.02917 2.06001 R11 2.91137 -0.00389 0.00015 -0.01075 -0.01060 2.90076 R12 1.99522 0.01694 -0.00335 0.03784 0.03449 2.02971 R13 2.56936 0.00692 0.00105 0.01128 0.01233 2.58169 R14 2.02626 0.00485 0.00053 0.01110 0.01163 2.03789 R15 2.02676 0.00539 0.00059 0.01233 0.01292 2.03969 A1 2.07578 -0.00506 -0.00208 -0.02454 -0.02669 2.04908 A2 2.12635 0.00187 0.00350 0.01340 0.01683 2.14318 A3 2.08067 0.00320 -0.00147 0.01072 0.00919 2.08986 A4 2.03920 0.00539 -0.00739 0.01364 0.00617 2.04537 A5 2.21351 -0.00258 0.01513 0.00696 0.02202 2.23553 A6 2.03028 -0.00281 -0.00776 -0.02094 -0.02878 2.00150 A7 1.88324 0.00548 -0.00342 0.02748 0.02333 1.90657 A8 1.84997 0.00624 -0.00758 0.00841 0.00101 1.85098 A9 2.06640 -0.01510 0.01946 -0.02639 -0.00723 2.05917 A10 1.92036 -0.00461 0.00121 -0.02911 -0.02795 1.89241 A11 1.89772 0.00527 -0.00161 0.02738 0.02523 1.92295 A12 1.84303 0.00260 -0.00845 -0.01214 -0.02029 1.82274 A13 1.87745 0.00464 -0.00415 0.00218 -0.00215 1.87530 A14 1.87083 0.00277 -0.00497 0.00526 0.00023 1.87107 A15 2.04977 -0.02017 0.01739 -0.04608 -0.02875 2.02102 A16 1.91920 -0.00508 0.00107 -0.02817 -0.02737 1.89184 A17 1.84782 0.00537 -0.00785 0.00133 -0.00675 1.84107 A18 1.89705 0.01246 -0.00170 0.06311 0.06147 1.95851 A19 2.10923 -0.01543 0.00210 -0.05537 -0.05337 2.05586 A20 2.09415 0.01341 -0.00053 0.04450 0.04386 2.13801 A21 2.07980 0.00200 -0.00158 0.01077 0.00907 2.08887 A22 2.10303 0.00500 0.00058 0.02168 0.02226 2.12529 A23 2.09791 0.00470 0.00069 0.02060 0.02128 2.11919 A24 2.08225 -0.00970 -0.00127 -0.04228 -0.04356 2.03869 D1 3.09972 0.00006 -0.00523 -0.02780 -0.03314 3.06658 D2 -0.01954 0.00039 -0.00244 -0.00794 -0.01027 -0.02981 D3 -0.01180 -0.00022 -0.00147 -0.01082 -0.01241 -0.02420 D4 -3.13105 0.00011 0.00132 0.00903 0.01045 -3.12060 D5 1.03830 -0.00143 -0.00087 -0.03132 -0.03209 1.00621 D6 3.09500 -0.00085 -0.00558 -0.04719 -0.05257 3.04243 D7 -1.12477 -0.00199 -0.00945 -0.07267 -0.08220 -1.20696 D8 -2.08105 -0.00119 0.00191 -0.01194 -0.01008 -2.09114 D9 -0.02436 -0.00061 -0.00280 -0.02781 -0.03056 -0.05492 D10 2.03906 -0.00176 -0.00667 -0.05329 -0.06019 1.97887 D11 -3.07757 0.00014 0.00656 0.03845 0.04517 -3.03239 D12 -1.01428 -0.00195 0.00267 0.00935 0.01227 -1.00201 D13 1.12538 0.00272 0.00833 0.06511 0.07352 1.19890 D14 1.04973 -0.00041 -0.00112 -0.00293 -0.00420 1.04553 D15 3.11301 -0.00250 -0.00501 -0.03203 -0.03710 3.07591 D16 -1.03051 0.00218 0.00065 0.02373 0.02415 -1.00636 D17 -1.01050 0.00097 0.00315 0.02390 0.02703 -0.98347 D18 1.05278 -0.00112 -0.00074 -0.00520 -0.00587 1.04691 D19 -3.09074 0.00355 0.00492 0.05056 0.05538 -3.03536 D20 -0.49336 -0.00145 -0.00135 -0.02463 -0.02581 -0.51916 D21 2.65203 0.00112 -0.00087 0.00356 0.00246 2.65449 D22 -2.58924 0.00114 -0.00153 0.00054 -0.00076 -2.59000 D23 0.55614 0.00372 -0.00106 0.02873 0.02751 0.58366 D24 1.63283 -0.00205 0.00263 0.00103 0.00385 1.63668 D25 -1.50497 0.00052 0.00310 0.02923 0.03211 -1.47285 D26 -1.90925 -0.04480 -0.00656 -0.42094 -0.42779 -2.33705 D27 1.23146 -0.04535 -0.00667 -0.42622 -0.43318 0.79828 D28 1.23607 -0.04222 -0.00610 -0.39307 -0.39888 0.83719 D29 -1.90640 -0.04277 -0.00621 -0.39835 -0.40427 -2.31067 Item Value Threshold Converged? Maximum Force 0.045346 0.000450 NO RMS Force 0.013198 0.000300 NO Maximum Displacement 0.498746 0.001800 NO RMS Displacement 0.119698 0.001200 NO Predicted change in Energy=-6.990501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950614 -1.443528 -0.532912 2 1 0 -3.517043 -2.402884 -0.716511 3 1 0 -5.007876 -1.342371 -0.684157 4 6 0 -3.237411 -0.393572 -0.189241 5 1 0 -3.756120 0.543385 -0.095669 6 6 0 -1.725502 -0.314557 0.049146 7 1 0 -1.205910 -0.638749 -0.844245 8 1 0 -1.502843 0.731263 0.213746 9 6 0 -1.144207 -1.037015 1.300812 10 1 0 -0.100114 -0.782432 1.364571 11 1 0 -1.652050 -0.627642 2.174223 12 6 0 -1.190790 -2.570983 1.268366 13 1 0 -1.985593 -3.036302 0.715730 14 6 0 -0.289253 -3.347096 1.940153 15 1 0 0.189580 -4.193630 1.474255 16 1 0 -0.018274 -3.136941 2.963586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068670 0.000000 3 H 1.072805 1.829841 0.000000 4 C 1.314981 2.096077 2.068746 0.000000 5 H 2.043730 3.020447 2.338650 1.075037 0.000000 6 C 2.562126 2.856039 3.516833 1.532625 2.209173 7 H 2.877151 2.910296 3.869839 2.148519 2.908845 8 H 3.358392 3.839955 4.170305 2.106271 2.282169 9 C 3.376939 3.400815 4.354456 2.648732 3.357070 10 H 4.343253 4.316500 5.347612 3.522524 4.154092 11 H 3.643850 3.871178 4.465729 2.855541 3.309203 12 C 3.483158 3.062588 4.460043 3.324815 4.259202 13 H 2.820877 2.190405 3.736748 3.061053 4.075205 14 C 4.810945 4.285794 5.759456 4.685004 5.594604 15 H 5.360316 4.663184 6.308880 5.380699 6.361802 16 H 5.527788 5.130627 6.436042 5.275342 6.072506 6 7 8 9 10 6 C 0.000000 7 H 1.083154 0.000000 8 H 1.081854 1.756258 0.000000 9 C 1.557728 2.182588 2.106452 0.000000 10 H 2.142694 2.474328 2.362905 1.076572 0.000000 11 H 2.149272 3.051280 2.390053 1.090109 1.757271 12 C 2.619900 2.863020 3.480579 1.535018 2.097080 13 H 2.814228 2.964741 3.831394 2.246642 3.009312 14 C 3.851625 3.991025 4.591982 2.544834 2.635255 15 H 4.554743 4.467663 5.357961 3.431223 3.425234 16 H 4.401640 4.706486 4.972782 2.905551 2.847324 11 12 13 14 15 11 H 0.000000 12 C 2.193151 0.000000 13 H 2.835506 1.074076 0.000000 14 C 3.050809 1.366170 2.115035 0.000000 15 H 4.074043 2.140279 2.578012 1.078407 0.000000 16 H 3.096594 2.137492 2.988867 1.079355 1.837907 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 2.044739 -1.173474 -0.024784 2 1 0 1.344259 -1.779192 0.508592 3 1 0 2.905672 -1.662061 -0.438290 4 6 0 1.916353 0.130142 -0.140017 5 1 0 2.709853 0.660038 -0.635268 6 6 0 0.788961 1.020032 0.394794 7 1 0 0.714427 0.895204 1.468146 8 1 0 1.088880 2.038911 0.189020 9 6 0 -0.618298 0.889652 -0.260294 10 1 0 -1.243029 1.658457 0.161199 11 1 0 -0.498019 1.089502 -1.325156 12 6 0 -1.357920 -0.429466 0.002706 13 1 0 -0.766832 -1.312935 0.156778 14 6 0 -2.721207 -0.517899 0.009434 15 1 0 -3.252231 -1.044168 0.786620 16 1 0 -3.318745 -0.057677 -0.762675 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0799465 1.8725265 1.5633599 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 214.8055936948 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= 1.04D-02 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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.020097 -0.000058 -0.001236 Ang= -2.31 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=4722910. 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) = -231.629211614 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0023 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 0.001852218 0.002428111 -0.003199176 2 1 -0.000583674 -0.003546078 0.000481757 3 1 -0.000787628 -0.003258152 -0.000454764 4 6 0.005860364 0.001147427 0.006124427 5 1 0.000340947 0.001052293 0.003855436 6 6 -0.006191694 -0.002521881 -0.001643521 7 1 0.002048163 -0.000777225 0.000375509 8 1 0.004058124 0.001720184 -0.004958312 9 6 -0.023227910 -0.006345175 0.020311054 10 1 0.001678276 0.004233241 0.001687703 11 1 0.001476685 -0.000376358 -0.000117891 12 6 0.021745480 -0.013763156 0.021696873 13 1 0.017772400 0.000722236 -0.026875934 14 6 -0.025997929 0.019081744 -0.017221979 15 1 -0.025443958 -0.018429614 0.012171246 16 1 0.025400136 0.018632404 -0.012232427 ------------------------------------------------------------------- Cartesian Forces: Max 0.026875934 RMS 0.012105017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036639082 RMS 0.009046156 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 2 3 DE= -6.67D-02 DEPred=-6.99D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 5.0454D-01 2.6044D+00 Trust test= 9.55D-01 RLast= 8.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00249 0.01235 0.01252 Eigenvalues --- 0.02681 0.02682 0.02705 0.03026 0.03574 Eigenvalues --- 0.04119 0.05326 0.05402 0.09626 0.09981 Eigenvalues --- 0.13178 0.13375 0.15738 0.15993 0.15998 Eigenvalues --- 0.16000 0.16056 0.16164 0.21535 0.22018 Eigenvalues --- 0.22147 0.27712 0.28407 0.28592 0.36571 Eigenvalues --- 0.36923 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37420 0.52036 Eigenvalues --- 0.62145 1.36908 RFO step: Lambda=-3.44282388D-02 EMin= 2.36287127D-03 Quartic linear search produced a step of 1.38246. Iteration 1 RMS(Cart)= 0.08598575 RMS(Int)= 0.12828647 Iteration 2 RMS(Cart)= 0.05813221 RMS(Int)= 0.07982156 Iteration 3 RMS(Cart)= 0.05815224 RMS(Int)= 0.03157375 Iteration 4 RMS(Cart)= 0.03756577 RMS(Int)= 0.00215008 Iteration 5 RMS(Cart)= 0.00222791 RMS(Int)= 0.00019038 Iteration 6 RMS(Cart)= 0.00000611 RMS(Int)= 0.00019029 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01949 0.00286 0.02698 -0.01754 0.00945 2.02894 R2 2.02731 0.00053 0.00481 -0.00146 0.00335 2.03066 R3 2.48495 0.00406 -0.08082 0.08932 0.00849 2.49345 R4 2.03152 0.00109 0.01143 -0.00524 0.00619 2.03772 R5 2.89624 -0.00754 -0.06782 0.03177 -0.03605 2.86019 R6 2.04686 0.00091 0.02666 -0.02013 0.00653 2.05340 R7 2.04441 0.00174 0.02323 -0.01230 0.01094 2.05534 R8 2.94368 -0.00467 -0.02367 0.01143 -0.01223 2.93145 R9 2.03443 0.00273 0.01231 0.00316 0.01547 2.04990 R10 2.06001 -0.00092 0.04033 -0.04244 -0.00212 2.05789 R11 2.90076 -0.00617 -0.01466 -0.02602 -0.04067 2.86009 R12 2.02971 0.00036 0.04768 -0.05252 -0.00484 2.02487 R13 2.58169 -0.03664 0.01704 -0.15200 -0.13496 2.44673 R14 2.03789 -0.00209 0.01608 -0.02581 -0.00973 2.02816 R15 2.03969 -0.00159 0.01787 -0.02483 -0.00697 2.03272 A1 2.04908 -0.00340 -0.03690 -0.00676 -0.04375 2.00533 A2 2.14318 0.00014 0.02327 -0.00639 0.01678 2.15996 A3 2.08986 0.00333 0.01270 0.01474 0.02735 2.11721 A4 2.04537 0.00457 0.00853 0.00393 0.01235 2.05771 A5 2.23553 -0.00584 0.03044 -0.02345 0.00689 2.24243 A6 2.00150 0.00128 -0.03978 0.02024 -0.01964 1.98186 A7 1.90657 0.00552 0.03225 0.00840 0.04033 1.94690 A8 1.85098 0.00474 0.00140 0.01365 0.01481 1.86579 A9 2.05917 -0.01370 -0.00999 -0.02513 -0.03533 2.02384 A10 1.89241 -0.00349 -0.03864 -0.00553 -0.04397 1.84844 A11 1.92295 0.00261 0.03489 -0.02407 0.01077 1.93372 A12 1.82274 0.00470 -0.02805 0.03661 0.00868 1.83142 A13 1.87530 0.00145 -0.00297 -0.00440 -0.00769 1.86761 A14 1.87107 0.00455 0.00032 0.02029 0.02090 1.89197 A15 2.02102 -0.01174 -0.03974 0.01355 -0.02623 1.99479 A16 1.89184 -0.00263 -0.03783 0.00916 -0.02875 1.86309 A17 1.84107 0.00551 -0.00933 0.03585 0.02597 1.86704 A18 1.95851 0.00304 0.08497 -0.07193 0.01332 1.97183 A19 2.05586 -0.00418 -0.07378 0.05193 -0.02202 2.03384 A20 2.13801 0.00429 0.06064 -0.03040 0.03007 2.16808 A21 2.08887 -0.00012 0.01254 -0.02015 -0.00779 2.08109 A22 2.12529 0.00043 0.03078 -0.02700 0.00377 2.12906 A23 2.11919 0.00097 0.02942 -0.01895 0.01046 2.12965 A24 2.03869 -0.00140 -0.06021 0.04596 -0.01426 2.02443 D1 3.06658 0.00151 -0.04581 0.03565 -0.01035 3.05623 D2 -0.02981 0.00097 -0.01420 0.01436 0.00035 -0.02947 D3 -0.02420 -0.00012 -0.01716 -0.00221 -0.01956 -0.04376 D4 -3.12060 -0.00066 0.01445 -0.02350 -0.00886 -3.12946 D5 1.00621 -0.00231 -0.04436 -0.06435 -0.10863 0.89758 D6 3.04243 -0.00112 -0.07267 -0.05935 -0.13179 2.91064 D7 -1.20696 0.00033 -0.11363 -0.01733 -0.13087 -1.33783 D8 -2.09114 -0.00292 -0.01394 -0.08487 -0.09899 -2.19013 D9 -0.05492 -0.00172 -0.04225 -0.07986 -0.12215 -0.17707 D10 1.97887 -0.00028 -0.08321 -0.03785 -0.12122 1.85765 D11 -3.03239 -0.00043 0.06245 0.00592 0.06850 -2.96389 D12 -1.00201 -0.00047 0.01697 0.02458 0.04160 -0.96041 D13 1.19890 -0.00132 0.10164 -0.04456 0.05691 1.25582 D14 1.04553 0.00094 -0.00581 0.03772 0.03189 1.07741 D15 3.07591 0.00090 -0.05129 0.05638 0.00499 3.08090 D16 -1.00636 0.00006 0.03338 -0.01275 0.02030 -0.98607 D17 -0.98347 0.00126 0.03737 0.03578 0.07343 -0.91004 D18 1.04691 0.00122 -0.00812 0.05444 0.04653 1.09344 D19 -3.03536 0.00038 0.07656 -0.01469 0.06184 -2.97352 D20 -0.51916 -0.00058 -0.03567 0.00965 -0.02569 -0.54486 D21 2.65449 -0.00027 0.00340 -0.04053 -0.03729 2.61721 D22 -2.59000 0.00054 -0.00104 -0.01787 -0.01866 -2.60866 D23 0.58366 0.00085 0.03803 -0.06804 -0.03025 0.55341 D24 1.63668 -0.00125 0.00532 -0.01265 -0.00718 1.62950 D25 -1.47285 -0.00094 0.04439 -0.06282 -0.01877 -1.49162 D26 -2.33705 -0.02932 -0.59141 -0.12798 -0.71975 -3.05680 D27 0.79828 -0.02955 -0.59886 -0.12531 -0.72453 0.07374 D28 0.83719 -0.02893 -0.55143 -0.18034 -0.73141 0.10578 D29 -2.31067 -0.02916 -0.55888 -0.17768 -0.73620 -3.04686 Item Value Threshold Converged? Maximum Force 0.036639 0.000450 NO RMS Force 0.009046 0.000300 NO Maximum Displacement 0.945609 0.001800 NO RMS Displacement 0.214617 0.001200 NO Predicted change in Energy=-5.929330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.910521 -1.463425 -0.592708 2 1 0 -3.470743 -2.396870 -0.889426 3 1 0 -4.975969 -1.404723 -0.719563 4 6 0 -3.215434 -0.434419 -0.146596 5 1 0 -3.744083 0.484820 0.049078 6 6 0 -1.722146 -0.332994 0.078428 7 1 0 -1.164067 -0.642810 -0.800939 8 1 0 -1.494548 0.721123 0.219852 9 6 0 -1.178124 -1.033639 1.351035 10 1 0 -0.145729 -0.721917 1.468054 11 1 0 -1.721366 -0.650160 2.213432 12 6 0 -1.177594 -2.545348 1.277516 13 1 0 -1.951415 -2.996191 0.689224 14 6 0 -0.326117 -3.303898 1.890681 15 1 0 -0.310815 -4.368210 1.753240 16 1 0 0.414654 -2.904391 2.560543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.074578 1.810777 0.000000 4 C 1.319475 2.113810 2.090279 0.000000 5 H 2.057972 3.042966 2.383008 1.078313 0.000000 6 C 2.552897 2.872963 3.517493 1.513549 2.181263 7 H 2.873983 2.899191 3.888153 2.163261 2.941183 8 H 3.356997 3.854572 4.185930 2.104996 2.268350 9 C 3.380658 3.483413 4.341510 2.598576 3.253453 10 H 4.355483 4.406688 5.346317 3.480350 4.051896 11 H 3.650784 3.967247 4.445702 2.801520 3.172380 12 C 3.483846 3.158515 4.440383 3.261427 4.156663 13 H 2.798360 2.271493 3.696671 2.976410 3.967478 14 C 4.733130 4.294225 5.660509 4.553302 5.424793 15 H 5.186437 4.566729 6.054806 5.246036 6.184125 16 H 5.543150 5.220745 6.485901 5.158188 5.923623 6 7 8 9 10 6 C 0.000000 7 H 1.086612 0.000000 8 H 1.087641 1.735380 0.000000 9 C 1.551255 2.187221 2.111608 0.000000 10 H 2.137150 2.488292 2.336596 1.084759 0.000000 11 H 2.158434 3.065464 2.430272 1.088989 1.744526 12 C 2.574657 2.817766 3.448034 1.513495 2.103794 13 H 2.741943 2.894633 3.774580 2.210788 3.006560 14 C 3.749591 3.876644 4.511950 2.484192 2.622553 15 H 4.591276 4.596789 5.445531 3.468913 3.661153 16 H 4.163999 4.348180 4.718923 2.738533 2.504148 11 12 13 14 15 11 H 0.000000 12 C 2.182514 0.000000 13 H 2.807133 1.071516 0.000000 14 C 3.015497 1.294752 2.044450 0.000000 15 H 4.003165 2.073752 2.388752 1.073258 0.000000 16 H 3.124840 2.076132 3.018037 1.075669 1.822309 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 2.057115 -1.147173 -0.007188 2 1 0 1.435234 -1.778816 0.598664 3 1 0 2.895266 -1.641109 -0.463530 4 6 0 1.857995 0.148157 -0.160442 5 1 0 2.586580 0.707250 -0.725542 6 6 0 0.750961 1.005380 0.414429 7 1 0 0.656916 0.868471 1.488271 8 1 0 1.046857 2.042105 0.270865 9 6 0 -0.631250 0.884451 -0.279301 10 1 0 -1.256011 1.677325 0.117847 11 1 0 -0.502024 1.088826 -1.341105 12 6 0 -1.350068 -0.420352 -0.011982 13 1 0 -0.733961 -1.283469 0.141602 14 6 0 -2.638034 -0.549294 0.018028 15 1 0 -3.110640 -1.474824 0.286208 16 1 0 -3.298535 0.267229 -0.214546 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0849538 1.9457213 1.6110240 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 217.2931434907 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= 8.98D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.010796 -0.000671 -0.007032 Ang= -1.48 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=4723017. 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) = -231.681782220 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0015 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 0.002387008 0.000885472 -0.002635201 2 1 0.002237977 0.000385272 0.001809982 3 1 0.000553090 0.001259808 0.000711833 4 6 -0.005214834 0.001062740 -0.001328892 5 1 -0.001756065 -0.003157997 0.003841471 6 6 0.005301149 0.007980563 -0.001150281 7 1 -0.001666388 -0.004815639 0.002305499 8 1 -0.000023277 -0.000649796 -0.003510891 9 6 0.002434485 0.001122863 -0.000758272 10 1 0.000008178 0.002262638 0.001875960 11 1 -0.001847412 -0.005633278 -0.001842044 12 6 -0.024672703 0.017242648 -0.010038831 13 1 -0.000014612 0.000442492 -0.003495212 14 6 0.022056923 -0.017328987 0.013595926 15 1 -0.002590240 -0.000856992 0.003474940 16 1 0.002806721 -0.000201806 -0.002855987 ------------------------------------------------------------------- Cartesian Forces: Max 0.024672703 RMS 0.006923295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032152424 RMS 0.004590825 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.26D-02 DEPred=-5.93D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.51D+00 DXNew= 8.4853D-01 4.5179D+00 Trust test= 8.87D-01 RLast= 1.51D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00250 0.01253 0.01272 Eigenvalues --- 0.02681 0.02684 0.02707 0.03316 0.03638 Eigenvalues --- 0.04392 0.05363 0.05422 0.09449 0.09736 Eigenvalues --- 0.13098 0.13282 0.15771 0.15994 0.16000 Eigenvalues --- 0.16006 0.16055 0.16162 0.21586 0.22027 Eigenvalues --- 0.22075 0.27763 0.28400 0.28591 0.36585 Eigenvalues --- 0.36943 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37421 0.52265 Eigenvalues --- 0.65765 1.36250 RFO step: Lambda=-7.75858579D-03 EMin= 2.36369856D-03 Quartic linear search produced a step of 0.07005. Iteration 1 RMS(Cart)= 0.10631779 RMS(Int)= 0.01088579 Iteration 2 RMS(Cart)= 0.01225195 RMS(Int)= 0.00033320 Iteration 3 RMS(Cart)= 0.00012826 RMS(Int)= 0.00031560 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00008 0.00066 -0.00031 0.00035 2.02929 R2 2.03066 -0.00056 0.00023 -0.00184 -0.00160 2.02906 R3 2.49345 -0.00466 0.00059 -0.00390 -0.00330 2.49015 R4 2.03772 -0.00113 0.00043 -0.00371 -0.00327 2.03444 R5 2.86019 0.00138 -0.00253 0.00787 0.00534 2.86554 R6 2.05340 -0.00135 0.00046 -0.00525 -0.00479 2.04860 R7 2.05534 -0.00109 0.00077 -0.00432 -0.00355 2.05179 R8 2.93145 0.00066 -0.00086 0.00277 0.00192 2.93336 R9 2.04990 0.00086 0.00108 0.00174 0.00283 2.05272 R10 2.05789 -0.00252 -0.00015 -0.00940 -0.00954 2.04835 R11 2.86009 0.00067 -0.00285 0.00281 -0.00004 2.86005 R12 2.02487 0.00174 -0.00034 0.00320 0.00286 2.02774 R13 2.44673 0.03215 -0.00945 0.05882 0.04937 2.49609 R14 2.02816 0.00037 -0.00068 -0.00008 -0.00076 2.02740 R15 2.03272 0.00008 -0.00049 -0.00096 -0.00145 2.03127 A1 2.00533 0.00272 -0.00306 0.01842 0.01529 2.02062 A2 2.15996 -0.00250 0.00118 -0.01547 -0.01436 2.14560 A3 2.11721 -0.00019 0.00192 -0.00223 -0.00038 2.11683 A4 2.05771 0.00202 0.00087 0.00564 0.00626 2.06398 A5 2.24243 -0.00792 0.00048 -0.03665 -0.03641 2.20602 A6 1.98186 0.00595 -0.00138 0.03289 0.03128 2.01314 A7 1.94690 0.00177 0.00283 -0.00978 -0.00821 1.93869 A8 1.86579 0.00185 0.00104 0.01943 0.02093 1.88672 A9 2.02384 -0.00669 -0.00248 -0.03329 -0.03632 1.98752 A10 1.84844 -0.00024 -0.00308 0.01408 0.01117 1.85960 A11 1.93372 0.00016 0.00075 -0.01800 -0.01819 1.91553 A12 1.83142 0.00393 0.00061 0.03736 0.03838 1.86981 A13 1.86761 -0.00040 -0.00054 0.01617 0.01512 1.88273 A14 1.89197 0.00202 0.00146 0.00115 0.00183 1.89380 A15 1.99479 -0.00004 -0.00184 0.00203 -0.00044 1.99435 A16 1.86309 0.00037 -0.00201 0.00674 0.00517 1.86826 A17 1.86704 0.00270 0.00182 0.03621 0.03792 1.90497 A18 1.97183 -0.00443 0.00093 -0.05727 -0.05639 1.91544 A19 2.03384 -0.00156 -0.00154 -0.00375 -0.00535 2.02849 A20 2.16808 0.00057 0.00211 -0.00079 0.00127 2.16935 A21 2.08109 0.00099 -0.00055 0.00485 0.00426 2.08534 A22 2.12906 -0.00006 0.00026 -0.00217 -0.00193 2.12713 A23 2.12965 0.00071 0.00073 0.00281 0.00353 2.13317 A24 2.02443 -0.00065 -0.00100 -0.00053 -0.00155 2.02288 D1 3.05623 0.00173 -0.00072 0.04165 0.04078 3.09702 D2 -0.02947 0.00046 0.00002 -0.00413 -0.00397 -0.03344 D3 -0.04376 0.00051 -0.00137 0.01895 0.01744 -0.02632 D4 -3.12946 -0.00076 -0.00062 -0.02683 -0.02732 3.12641 D5 0.89758 -0.00293 -0.00761 -0.21315 -0.22051 0.67707 D6 2.91064 -0.00121 -0.00923 -0.19014 -0.19923 2.71141 D7 -1.33783 0.00111 -0.00917 -0.14910 -0.15838 -1.49621 D8 -2.19013 -0.00407 -0.00693 -0.25667 -0.26354 -2.45367 D9 -0.17707 -0.00236 -0.00856 -0.23366 -0.24226 -0.41933 D10 1.85765 -0.00003 -0.00849 -0.19262 -0.20141 1.65624 D11 -2.96389 -0.00082 0.00480 0.01566 0.02083 -2.94307 D12 -0.96041 0.00040 0.00291 0.03226 0.03561 -0.92480 D13 1.25582 -0.00388 0.00399 -0.04158 -0.03732 1.21849 D14 1.07741 0.00237 0.00223 0.07511 0.07706 1.15447 D15 3.08090 0.00359 0.00035 0.09171 0.09184 -3.11045 D16 -0.98607 -0.00070 0.00142 0.01787 0.01891 -0.96716 D17 -0.91004 0.00047 0.00514 0.04706 0.05216 -0.85789 D18 1.09344 0.00169 0.00326 0.06367 0.06694 1.16038 D19 -2.97352 -0.00259 0.00433 -0.01018 -0.00599 -2.97951 D20 -0.54486 -0.00006 -0.00180 -0.05959 -0.06158 -0.60644 D21 2.61721 -0.00030 -0.00261 -0.07782 -0.08058 2.53663 D22 -2.60866 -0.00137 -0.00131 -0.10541 -0.10712 -2.71577 D23 0.55341 -0.00160 -0.00212 -0.12364 -0.12612 0.42729 D24 1.62950 -0.00105 -0.00050 -0.10447 -0.10445 1.52506 D25 -1.49162 -0.00129 -0.00131 -0.12270 -0.12345 -1.61507 D26 -3.05680 -0.00367 -0.05042 -0.03678 -0.08717 3.13922 D27 0.07374 -0.00330 -0.05076 -0.02456 -0.07529 -0.00154 D28 0.10578 -0.00389 -0.05124 -0.05537 -0.10664 -0.00086 D29 -3.04686 -0.00351 -0.05157 -0.04315 -0.09476 3.14156 Item Value Threshold Converged? Maximum Force 0.032152 0.000450 NO RMS Force 0.004591 0.000300 NO Maximum Displacement 0.402160 0.001800 NO RMS Displacement 0.112487 0.001200 NO Predicted change in Energy=-5.709045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860841 -1.455420 -0.660310 2 1 0 -3.360446 -2.304483 -1.086758 3 1 0 -4.932512 -1.463392 -0.726299 4 6 0 -3.216903 -0.448657 -0.105170 5 1 0 -3.792187 0.384014 0.261892 6 6 0 -1.715207 -0.325703 0.065679 7 1 0 -1.191307 -0.710160 -0.802042 8 1 0 -1.468662 0.729528 0.133337 9 6 0 -1.171286 -1.005665 1.350725 10 1 0 -0.139996 -0.691295 1.483244 11 1 0 -1.729440 -0.630795 2.200936 12 6 0 -1.230133 -2.517806 1.326898 13 1 0 -2.068356 -2.951716 0.816506 14 6 0 -0.330551 -3.306535 1.886696 15 1 0 -0.411889 -4.375599 1.847946 16 1 0 0.525698 -2.919368 2.408572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073854 0.000000 3 H 1.073730 1.818998 0.000000 4 C 1.317729 2.104332 2.087774 0.000000 5 H 2.058807 3.038630 2.385324 1.076581 0.000000 6 C 2.531218 2.819662 3.503229 1.516377 2.203643 7 H 2.775232 2.707046 3.817029 2.158021 3.015584 8 H 3.335625 3.777924 4.188810 2.121639 2.352590 9 C 3.388251 3.524298 4.320921 2.571855 3.160045 10 H 4.361582 4.424770 5.333519 3.471209 3.998311 11 H 3.661914 4.033652 4.418325 2.750245 3.007434 12 C 3.463855 3.226373 4.362914 3.206159 4.014838 13 H 2.762769 2.389733 3.577533 2.904127 3.795561 14 C 4.730413 4.361857 5.603834 4.523939 5.314420 15 H 5.168565 4.647150 5.961855 5.206116 6.049454 16 H 5.550036 5.262844 6.460598 5.141048 5.845057 6 7 8 9 10 6 C 0.000000 7 H 1.084075 0.000000 8 H 1.085760 1.739126 0.000000 9 C 1.552269 2.173047 2.140411 0.000000 10 H 2.150451 2.515580 2.367771 1.086255 0.000000 11 H 2.156990 3.051846 2.488664 1.083938 1.745014 12 C 2.575128 2.793113 3.467948 1.513474 2.132835 13 H 2.753979 2.900602 3.791821 2.208447 3.045097 14 C 3.757490 3.835541 4.545257 2.507609 2.653029 15 H 4.612675 4.589704 5.488076 3.490039 3.712281 16 H 4.151854 4.258726 4.740106 2.767861 2.502736 11 12 13 14 15 11 H 0.000000 12 C 2.138706 0.000000 13 H 2.723635 1.073032 0.000000 14 C 3.035658 1.320876 2.071513 0.000000 15 H 3.985487 2.095807 2.415615 1.072854 0.000000 16 H 3.219678 2.101002 3.043819 1.074903 1.820434 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 2.061216 -1.129846 0.046222 2 1 0 1.513936 -1.687622 0.782790 3 1 0 2.834910 -1.668644 -0.467579 4 6 0 1.826226 0.141112 -0.210398 5 1 0 2.448233 0.638262 -0.934949 6 6 0 0.756847 1.005366 0.429050 7 1 0 0.654315 0.781458 1.484782 8 1 0 1.075574 2.041132 0.362141 9 6 0 -0.628207 0.907420 -0.264904 10 1 0 -1.256126 1.700614 0.130710 11 1 0 -0.497563 1.103465 -1.322931 12 6 0 -1.327265 -0.421226 -0.073541 13 1 0 -0.695845 -1.287933 -0.034487 14 6 0 -2.635241 -0.564083 0.042660 15 1 0 -3.090495 -1.526482 0.175130 16 1 0 -3.308401 0.273291 0.009859 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9975760 1.9611468 1.6261372 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 217.2922692290 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= 9.70D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001168 -0.001605 -0.001188 Ang= -0.27 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=4723031. 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) = -231.687562734 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0019 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 0.000447884 0.000759095 -0.001825596 2 1 0.001314713 0.000271438 0.000097574 3 1 0.000016999 0.000177340 -0.000054568 4 6 -0.000472029 -0.000566290 0.000415041 5 1 0.000435381 -0.001136878 0.003017276 6 6 0.000492652 0.002409985 -0.003074482 7 1 -0.001034303 -0.003098308 0.000413432 8 1 0.000127296 -0.000289458 -0.000838882 9 6 0.001899594 0.000515025 0.000656678 10 1 -0.000680407 -0.000818675 0.001213347 11 1 -0.002221677 -0.000003441 0.001045077 12 6 0.004964986 -0.002285369 0.000644556 13 1 -0.001527339 0.000124740 0.001459784 14 6 -0.002938968 0.003666923 -0.002677747 15 1 -0.000909611 -0.000382008 0.000001502 16 1 0.000084829 0.000655880 -0.000492990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964986 RMS 0.001600911 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 0.006259595 RMS 0.001346444 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.78D-03 DEPred=-5.71D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9476D+00 Trust test= 1.01D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00238 0.00253 0.01250 0.01301 Eigenvalues --- 0.02680 0.02683 0.02709 0.03481 0.03845 Eigenvalues --- 0.04460 0.05318 0.05400 0.09397 0.09419 Eigenvalues --- 0.12909 0.13422 0.15661 0.15988 0.16000 Eigenvalues --- 0.16025 0.16130 0.16213 0.21420 0.21935 Eigenvalues --- 0.22083 0.27796 0.28459 0.28578 0.36561 Eigenvalues --- 0.36988 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37291 0.37778 0.52949 Eigenvalues --- 0.74560 1.34852 RFO step: Lambda=-4.92929820D-03 EMin= 1.84030589D-03 Quartic linear search produced a step of 0.58237. Iteration 1 RMS(Cart)= 0.14008396 RMS(Int)= 0.05198134 Iteration 2 RMS(Cart)= 0.08690498 RMS(Int)= 0.00421983 Iteration 3 RMS(Cart)= 0.00585865 RMS(Int)= 0.00041208 Iteration 4 RMS(Cart)= 0.00001453 RMS(Int)= 0.00041188 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 0.00036 0.00020 0.00722 0.00742 2.03671 R2 2.02906 -0.00001 -0.00093 0.00014 -0.00080 2.02826 R3 2.49015 -0.00104 -0.00192 0.00053 -0.00139 2.48875 R4 2.03444 -0.00008 -0.00191 0.00076 -0.00115 2.03329 R5 2.86554 -0.00187 0.00311 -0.01956 -0.01645 2.84909 R6 2.04860 0.00027 -0.00279 0.00177 -0.00102 2.04759 R7 2.05179 -0.00030 -0.00207 -0.00056 -0.00263 2.04916 R8 2.93336 0.00042 0.00112 -0.01122 -0.01011 2.92326 R9 2.05272 -0.00073 0.00165 -0.00371 -0.00206 2.05066 R10 2.04835 0.00196 -0.00556 0.00831 0.00275 2.05109 R11 2.86005 -0.00175 -0.00002 -0.00793 -0.00795 2.85210 R12 2.02774 0.00045 0.00167 0.00858 0.01025 2.03798 R13 2.49609 -0.00626 0.02875 -0.03015 -0.00140 2.49470 R14 2.02740 0.00045 -0.00044 0.00117 0.00072 2.02812 R15 2.03127 0.00006 -0.00084 0.00006 -0.00078 2.03049 A1 2.02062 0.00096 0.00890 0.00478 0.01363 2.03426 A2 2.14560 -0.00166 -0.00836 -0.01280 -0.02121 2.12439 A3 2.11683 0.00070 -0.00022 0.00772 0.00745 2.12428 A4 2.06398 0.00234 0.00365 0.02536 0.02884 2.09282 A5 2.20602 -0.00323 -0.02120 -0.03187 -0.05324 2.15278 A6 2.01314 0.00089 0.01822 0.00640 0.02445 2.03759 A7 1.93869 -0.00023 -0.00478 0.00326 -0.00315 1.93554 A8 1.88672 0.00143 0.01219 0.01608 0.02897 1.91570 A9 1.98752 -0.00259 -0.02115 -0.04001 -0.06176 1.92576 A10 1.85960 0.00039 0.00650 0.00690 0.01322 1.87282 A11 1.91553 0.00106 -0.01059 0.01632 0.00417 1.91970 A12 1.86981 0.00014 0.02235 0.00032 0.02332 1.89312 A13 1.88273 0.00111 0.00880 0.01304 0.02170 1.90442 A14 1.89380 0.00078 0.00107 0.01344 0.01333 1.90712 A15 1.99435 -0.00197 -0.00026 -0.04256 -0.04325 1.95110 A16 1.86826 -0.00011 0.00301 -0.00225 0.00085 1.86911 A17 1.90497 0.00034 0.02209 0.00141 0.02381 1.92878 A18 1.91544 -0.00003 -0.03284 0.01901 -0.01404 1.90140 A19 2.02849 -0.00025 -0.00311 -0.00582 -0.00918 2.01931 A20 2.16935 -0.00014 0.00074 0.00151 0.00201 2.17136 A21 2.08534 0.00039 0.00248 0.00425 0.00648 2.09182 A22 2.12713 -0.00054 -0.00112 -0.00340 -0.00453 2.12260 A23 2.13317 -0.00042 0.00205 -0.00444 -0.00240 2.13078 A24 2.02288 0.00096 -0.00090 0.00783 0.00692 2.02980 D1 3.09702 0.00002 0.02375 -0.02034 0.00335 3.10036 D2 -0.03344 -0.00018 -0.00231 -0.00794 -0.01019 -0.04362 D3 -0.02632 0.00022 0.01016 0.00019 0.01028 -0.01604 D4 3.12641 0.00002 -0.01591 0.01260 -0.00325 3.12316 D5 0.67707 -0.00231 -0.12842 -0.25646 -0.38451 0.29256 D6 2.71141 -0.00111 -0.11603 -0.23675 -0.35252 2.35889 D7 -1.49621 -0.00155 -0.09224 -0.25003 -0.34275 -1.83896 D8 -2.45367 -0.00251 -0.15348 -0.24449 -0.39769 -2.85136 D9 -0.41933 -0.00131 -0.14108 -0.22477 -0.36570 -0.78503 D10 1.65624 -0.00175 -0.11730 -0.23806 -0.35593 1.30031 D11 -2.94307 -0.00097 0.01213 -0.02090 -0.00847 -2.95154 D12 -0.92480 -0.00012 0.02074 -0.00972 0.01160 -0.91321 D13 1.21849 -0.00092 -0.02174 -0.00429 -0.02560 1.19289 D14 1.15447 0.00043 0.04488 -0.00812 0.03636 1.19082 D15 -3.11045 0.00129 0.05348 0.00306 0.05642 -3.05403 D16 -0.96716 0.00048 0.01101 0.00849 0.01923 -0.94793 D17 -0.85789 -0.00065 0.03037 -0.02476 0.00531 -0.85258 D18 1.16038 0.00020 0.03898 -0.01357 0.02538 1.18576 D19 -2.97951 -0.00061 -0.00349 -0.00815 -0.01182 -2.99133 D20 -0.60644 -0.00105 -0.03586 -0.15286 -0.18909 -0.79552 D21 2.53663 -0.00046 -0.04693 -0.10283 -0.15023 2.38640 D22 -2.71577 -0.00141 -0.06238 -0.14201 -0.20454 -2.92031 D23 0.42729 -0.00082 -0.07345 -0.09197 -0.16568 0.26161 D24 1.52506 -0.00145 -0.06083 -0.15100 -0.21115 1.31390 D25 -1.61507 -0.00086 -0.07189 -0.10097 -0.17229 -1.78736 D26 3.13922 -0.00071 -0.05076 -0.00916 -0.06000 3.07922 D27 -0.00154 -0.00070 -0.04384 -0.01259 -0.05651 -0.05805 D28 -0.00086 -0.00010 -0.06210 0.04241 -0.01961 -0.02047 D29 3.14156 -0.00009 -0.05518 0.03898 -0.01613 3.12544 Item Value Threshold Converged? Maximum Force 0.006260 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.658326 0.001800 NO RMS Displacement 0.191203 0.001200 NO Predicted change in Energy=-4.924623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.800756 -1.427689 -0.779348 2 1 0 -3.243494 -2.076550 -1.435130 3 1 0 -4.868908 -1.531485 -0.795743 4 6 0 -3.203629 -0.534379 -0.017835 5 1 0 -3.790858 0.124372 0.597735 6 6 0 -1.706278 -0.372400 0.051276 7 1 0 -1.225924 -0.855922 -0.791052 8 1 0 -1.449020 0.680148 0.008701 9 6 0 -1.162933 -0.956427 1.376663 10 1 0 -0.125334 -0.661868 1.495849 11 1 0 -1.713461 -0.529068 2.208745 12 6 0 -1.294615 -2.459243 1.422313 13 1 0 -2.245589 -2.855267 1.103132 14 6 0 -0.355351 -3.277485 1.859375 15 1 0 -0.517529 -4.336374 1.924880 16 1 0 0.609660 -2.923416 2.172291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077781 0.000000 3 H 1.073308 1.829722 0.000000 4 C 1.316991 2.094899 2.091056 0.000000 5 H 2.074934 3.045686 2.417817 1.075973 0.000000 6 C 2.488053 2.734330 3.473204 1.507671 2.211531 7 H 2.637577 2.444454 3.705096 2.147690 3.077107 8 H 3.254944 3.592237 4.151395 2.134112 2.477912 9 C 3.439271 3.672817 4.334085 2.507427 2.946328 10 H 4.389958 4.507203 5.339393 3.432695 3.854977 11 H 3.754067 4.244234 4.470865 2.679233 2.708859 12 C 3.491727 3.479879 4.307676 3.069765 3.685950 13 H 2.828472 2.836369 3.498560 2.749714 3.394338 14 C 4.717565 4.542837 5.519996 4.377355 4.996706 15 H 5.152948 4.881326 5.848391 5.044247 5.689837 16 H 5.513723 5.345788 6.384465 5.004530 5.579677 6 7 8 9 10 6 C 0.000000 7 H 1.083536 0.000000 8 H 1.084367 1.746107 0.000000 9 C 1.546921 2.170959 2.152103 0.000000 10 H 2.161011 2.545363 2.400992 1.085164 0.000000 11 H 2.163162 3.056683 2.524347 1.085392 1.745853 12 C 2.530637 2.733924 3.446435 1.509264 2.145502 13 H 2.749888 2.936841 3.785691 2.202851 3.075826 14 C 3.678824 3.694135 4.503773 2.504498 2.650756 15 H 4.542753 4.471203 5.450221 3.484411 3.720198 16 H 4.045980 4.052814 4.680273 2.764806 2.472324 11 12 13 14 15 11 H 0.000000 12 C 2.125907 0.000000 13 H 2.629969 1.078454 0.000000 14 C 3.085501 1.320136 2.079224 0.000000 15 H 4.000800 2.092858 2.419739 1.073237 0.000000 16 H 3.336333 2.098615 3.049622 1.074490 1.824340 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 2.126007 -1.052269 0.112448 2 1 0 1.788568 -1.476783 1.043863 3 1 0 2.826443 -1.635152 -0.454675 4 6 0 1.721279 0.132818 -0.295264 5 1 0 2.106021 0.545198 -1.211580 6 6 0 0.722143 0.972320 0.459744 7 1 0 0.617638 0.624089 1.480461 8 1 0 1.065219 2.000071 0.503100 9 6 0 -0.651015 0.943704 -0.252001 10 1 0 -1.295778 1.696769 0.189311 11 1 0 -0.518876 1.209040 -1.296133 12 6 0 -1.296020 -0.418353 -0.170469 13 1 0 -0.650737 -1.255044 -0.386386 14 6 0 -2.572115 -0.624661 0.097447 15 1 0 -2.996577 -1.610357 0.088931 16 1 0 -3.243593 0.180809 0.331679 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9489353 2.0037931 1.6815513 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 218.6498603273 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= 9.94D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.005536 -0.004895 -0.011552 Ang= -1.57 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=4723045. 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) = -231.691118561 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.002358492 0.001080204 -0.002177821 2 1 -0.001420075 0.000775287 0.002189780 3 1 -0.000241518 -0.000627377 -0.000410402 4 6 0.000621398 -0.001433685 -0.007970672 5 1 0.001139042 -0.000950910 0.002080033 6 6 -0.001667189 0.004567255 0.002470013 7 1 -0.000744987 -0.001764306 0.000823791 8 1 -0.000505269 0.001470224 -0.000270623 9 6 0.004151304 -0.001829169 -0.001388980 10 1 0.000259879 -0.002104389 0.000842508 11 1 -0.001728306 0.001392986 -0.000177607 12 6 0.002980476 -0.004528024 0.005320884 13 1 0.002502357 0.001552944 0.001966862 14 6 -0.003380762 0.002566716 -0.002835007 15 1 0.000638544 -0.000446495 -0.001513825 16 1 -0.000246402 0.000278739 0.001051066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007970672 RMS 0.002334941 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 0.008337946 RMS 0.002205320 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.56D-03 DEPred=-4.92D-03 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.4000D+00 3.0576D+00 Trust test= 7.22D-01 RLast= 1.02D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00241 0.00450 0.01252 0.01425 Eigenvalues --- 0.02683 0.02685 0.02862 0.03509 0.04169 Eigenvalues --- 0.04896 0.05350 0.05495 0.08834 0.09047 Eigenvalues --- 0.12676 0.13106 0.15625 0.15981 0.15999 Eigenvalues --- 0.16034 0.16149 0.16189 0.21553 0.21909 Eigenvalues --- 0.22131 0.27825 0.28283 0.28624 0.36552 Eigenvalues --- 0.37001 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37262 0.37284 0.37623 0.52759 Eigenvalues --- 0.72937 1.41221 RFO step: Lambda=-1.80351807D-03 EMin= 2.11342447D-03 Quartic linear search produced a step of 0.04836. Iteration 1 RMS(Cart)= 0.09954371 RMS(Int)= 0.00580847 Iteration 2 RMS(Cart)= 0.00963583 RMS(Int)= 0.00017247 Iteration 3 RMS(Cart)= 0.00004594 RMS(Int)= 0.00017014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03671 -0.00253 0.00036 -0.00465 -0.00429 2.03242 R2 2.02826 0.00031 -0.00004 0.00087 0.00084 2.02910 R3 2.48875 0.00122 -0.00007 -0.00309 -0.00316 2.48559 R4 2.03329 -0.00001 -0.00006 0.00027 0.00022 2.03351 R5 2.84909 0.00266 -0.00080 0.00355 0.00275 2.85184 R6 2.04759 -0.00018 -0.00005 0.00074 0.00069 2.04828 R7 2.04916 0.00132 -0.00013 0.00405 0.00393 2.05308 R8 2.92326 0.00579 -0.00049 0.01659 0.01610 2.93936 R9 2.05066 -0.00023 -0.00010 -0.00069 -0.00079 2.04987 R10 2.05109 0.00129 0.00013 0.00618 0.00631 2.05740 R11 2.85210 0.00048 -0.00038 0.00098 0.00059 2.85269 R12 2.03798 -0.00336 0.00050 -0.00488 -0.00439 2.03359 R13 2.49470 -0.00471 -0.00007 -0.00346 -0.00353 2.49117 R14 2.02812 0.00025 0.00003 0.00200 0.00204 2.03016 R15 2.03049 0.00018 -0.00004 0.00162 0.00159 2.03208 A1 2.03426 -0.00063 0.00066 -0.00120 -0.00093 2.03332 A2 2.12439 -0.00019 -0.00103 -0.00505 -0.00647 2.11793 A3 2.12428 0.00083 0.00036 0.00735 0.00732 2.13160 A4 2.09282 -0.00198 0.00139 -0.00014 0.00074 2.09355 A5 2.15278 0.00651 -0.00257 0.01803 0.01495 2.16773 A6 2.03759 -0.00453 0.00118 -0.01800 -0.01731 2.02028 A7 1.93554 -0.00278 -0.00015 -0.02431 -0.02447 1.91107 A8 1.91570 -0.00287 0.00140 0.00282 0.00402 1.91971 A9 1.92576 0.00834 -0.00299 0.02095 0.01782 1.94358 A10 1.87282 0.00179 0.00064 0.01302 0.01374 1.88656 A11 1.91970 -0.00258 0.00020 -0.01936 -0.01916 1.90054 A12 1.89312 -0.00214 0.00113 0.00726 0.00825 1.90137 A13 1.90442 -0.00011 0.00105 0.00949 0.01059 1.91501 A14 1.90712 -0.00281 0.00064 -0.01402 -0.01339 1.89373 A15 1.95110 0.00558 -0.00209 0.00997 0.00788 1.95897 A16 1.86911 0.00111 0.00004 0.00789 0.00796 1.87707 A17 1.92878 -0.00366 0.00115 -0.01621 -0.01507 1.91371 A18 1.90140 -0.00032 -0.00068 0.00268 0.00201 1.90341 A19 2.01931 -0.00063 -0.00044 -0.00919 -0.00999 2.00933 A20 2.17136 0.00079 0.00010 0.00699 0.00674 2.17810 A21 2.09182 -0.00013 0.00031 0.00395 0.00391 2.09573 A22 2.12260 0.00023 -0.00022 0.00228 0.00203 2.12462 A23 2.13078 -0.00023 -0.00012 -0.00058 -0.00073 2.13004 A24 2.02980 0.00000 0.00033 -0.00164 -0.00135 2.02846 D1 3.10036 0.00102 0.00016 0.08264 0.08295 -3.09987 D2 -0.04362 0.00068 -0.00049 0.02205 0.02139 -0.02223 D3 -0.01604 0.00007 0.00050 0.02825 0.02891 0.01287 D4 3.12316 -0.00026 -0.00016 -0.03234 -0.03265 3.09051 D5 0.29256 -0.00004 -0.01859 -0.02886 -0.04756 0.24500 D6 2.35889 -0.00133 -0.01705 -0.02596 -0.04316 2.31572 D7 -1.83896 -0.00059 -0.01657 -0.00219 -0.01886 -1.85782 D8 -2.85136 -0.00036 -0.01923 -0.08766 -0.10676 -2.95811 D9 -0.78503 -0.00165 -0.01768 -0.08476 -0.10236 -0.88739 D10 1.30031 -0.00091 -0.01721 -0.06098 -0.07806 1.22225 D11 -2.95154 -0.00005 -0.00041 -0.08572 -0.08616 -3.03770 D12 -0.91321 -0.00037 0.00056 -0.07878 -0.07827 -0.99147 D13 1.19289 0.00094 -0.00124 -0.07843 -0.07974 1.11315 D14 1.19082 -0.00040 0.00176 -0.05610 -0.05434 1.13648 D15 -3.05403 -0.00072 0.00273 -0.04916 -0.04645 -3.10048 D16 -0.94793 0.00059 0.00093 -0.04881 -0.04792 -0.99585 D17 -0.85258 0.00012 0.00026 -0.06510 -0.06477 -0.91734 D18 1.18576 -0.00019 0.00123 -0.05817 -0.05688 1.12888 D19 -2.99133 0.00111 -0.00057 -0.05782 -0.05834 -3.04968 D20 -0.79552 0.00029 -0.00914 -0.11515 -0.12440 -0.91993 D21 2.38640 -0.00058 -0.00726 -0.16589 -0.17313 2.21327 D22 -2.92031 -0.00084 -0.00989 -0.12275 -0.13269 -3.05300 D23 0.26161 -0.00171 -0.00801 -0.17350 -0.18142 0.08019 D24 1.31390 0.00012 -0.01021 -0.12454 -0.13481 1.17910 D25 -1.78736 -0.00074 -0.00833 -0.17529 -0.18354 -1.97090 D26 3.07922 0.00190 -0.00290 0.04341 0.04061 3.11983 D27 -0.05805 0.00139 -0.00273 0.02647 0.02384 -0.03422 D28 -0.02047 0.00101 -0.00095 -0.00903 -0.01008 -0.03055 D29 3.12544 0.00050 -0.00078 -0.02597 -0.02685 3.09859 Item Value Threshold Converged? Maximum Force 0.008338 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.458665 0.001800 NO RMS Displacement 0.101558 0.001200 NO Predicted change in Energy=-1.128620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764301 -1.445664 -0.831120 2 1 0 -3.179779 -2.084789 -1.468755 3 1 0 -4.828128 -1.589503 -0.854016 4 6 0 -3.195059 -0.558764 -0.044080 5 1 0 -3.798953 0.042574 0.612936 6 6 0 -1.703429 -0.361409 0.072353 7 1 0 -1.206550 -0.866917 -0.747659 8 1 0 -1.462877 0.696350 0.012009 9 6 0 -1.160331 -0.926851 1.415752 10 1 0 -0.109365 -0.678925 1.519065 11 1 0 -1.693187 -0.445216 2.233936 12 6 0 -1.341967 -2.421721 1.521550 13 1 0 -2.343548 -2.773891 1.345848 14 6 0 -0.378894 -3.278978 1.796209 15 1 0 -0.567607 -4.333340 1.879047 16 1 0 0.639956 -2.966008 1.938778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075511 0.000000 3 H 1.073751 1.827639 0.000000 4 C 1.315317 2.087746 2.094118 0.000000 5 H 2.073970 3.040146 2.423803 1.076088 0.000000 6 C 2.497812 2.743112 3.482832 1.509128 2.201512 7 H 2.623738 2.428338 3.694491 2.131701 3.065770 8 H 3.255095 3.588196 4.159331 2.139840 2.499158 9 C 3.478255 3.706666 4.363907 2.531149 2.923461 10 H 4.412462 4.508988 5.359794 3.461123 3.867130 11 H 3.832099 4.313708 4.546724 2.730910 2.701820 12 C 3.515032 3.526046 4.299909 3.058718 3.596542 13 H 2.919231 3.015979 3.523537 2.750228 3.253896 14 C 4.660995 4.464419 5.447357 4.326316 4.912194 15 H 5.089453 4.804914 5.757631 4.984911 5.585093 16 H 5.420448 5.194055 6.292409 4.943065 5.523888 6 7 8 9 10 6 C 0.000000 7 H 1.083903 0.000000 8 H 1.086444 1.756873 0.000000 9 C 1.555442 2.164735 2.167212 0.000000 10 H 2.175967 2.525311 2.448386 1.084745 0.000000 11 H 2.163232 3.050338 2.508621 1.088730 1.753326 12 C 2.544742 2.754100 3.466367 1.509577 2.134632 13 H 2.802072 3.051571 3.820638 2.194640 3.067648 14 C 3.638445 3.601988 4.490169 2.507567 2.628637 15 H 4.508932 4.395898 5.439220 3.488571 3.700584 16 H 3.969752 3.877204 4.641898 2.769973 2.443029 11 12 13 14 15 11 H 0.000000 12 C 2.130123 0.000000 13 H 2.575732 1.076132 0.000000 14 C 3.154232 1.318270 2.077933 0.000000 15 H 4.063297 2.093256 2.422840 1.074316 0.000000 16 H 3.447473 2.097223 3.047913 1.075328 1.825205 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 2.126136 -1.053283 0.137364 2 1 0 1.776532 -1.474908 1.062963 3 1 0 2.806055 -1.654484 -0.436403 4 6 0 1.712354 0.124264 -0.277639 5 1 0 2.046979 0.507828 -1.225727 6 6 0 0.710395 0.979294 0.458886 7 1 0 0.584469 0.601749 1.467076 8 1 0 1.071575 2.001861 0.524200 9 6 0 -0.670930 0.976446 -0.256192 10 1 0 -1.337807 1.678343 0.232978 11 1 0 -0.530303 1.316794 -1.280751 12 6 0 -1.302004 -0.394769 -0.274543 13 1 0 -0.677892 -1.179826 -0.664711 14 6 0 -2.518934 -0.668593 0.151996 15 1 0 -2.926747 -1.661012 0.097696 16 1 0 -3.154961 0.083504 0.583448 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6943512 2.0306313 1.6986788 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 218.5164044679 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= 9.93D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005810 -0.001023 -0.002958 Ang= -0.76 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=4723017. 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) = -231.691934009 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000978844 -0.002121259 -0.000682326 2 1 -0.001030175 0.001110545 -0.000987432 3 1 0.000183429 0.000748779 -0.000604248 4 6 0.000843598 -0.000270580 0.002897032 5 1 -0.000509115 0.001311888 -0.000686272 6 6 0.001023032 -0.002187957 -0.000984183 7 1 0.000947595 0.000649403 0.000097997 8 1 -0.000271457 -0.000673597 0.000241876 9 6 -0.000609843 0.000457689 0.001257404 10 1 -0.000409153 0.000697279 -0.000416613 11 1 0.000539876 -0.000040781 -0.000686925 12 6 0.000710307 -0.001582131 -0.000489118 13 1 0.001245131 -0.000201545 0.002201255 14 6 -0.001170749 0.001382147 -0.001830974 15 1 0.000149591 0.000545097 -0.000828575 16 1 -0.000663221 0.000175024 0.001501104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897032 RMS 0.001063605 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 0.002994136 RMS 0.001119554 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.15D-04 DEPred=-1.13D-03 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 4.0363D+00 1.4515D+00 Trust test= 7.23D-01 RLast= 4.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00280 0.00444 0.01277 0.01582 Eigenvalues --- 0.02646 0.02688 0.02952 0.03411 0.04178 Eigenvalues --- 0.05140 0.05339 0.06333 0.08985 0.09211 Eigenvalues --- 0.12689 0.13275 0.15627 0.15988 0.16000 Eigenvalues --- 0.16027 0.16121 0.16393 0.21438 0.21951 Eigenvalues --- 0.22231 0.27895 0.28321 0.28781 0.36543 Eigenvalues --- 0.37020 0.37208 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37266 0.37408 0.37730 0.52889 Eigenvalues --- 0.70911 1.28636 RFO step: Lambda=-6.84769102D-04 EMin= 2.08955182D-03 Quartic linear search produced a step of -0.09566. Iteration 1 RMS(Cart)= 0.05175025 RMS(Int)= 0.00118469 Iteration 2 RMS(Cart)= 0.00194290 RMS(Int)= 0.00007821 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00007820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 -0.00063 0.00041 0.00003 0.00044 2.03286 R2 2.02910 -0.00027 -0.00008 -0.00040 -0.00048 2.02862 R3 2.48559 0.00233 0.00030 0.00313 0.00343 2.48902 R4 2.03351 0.00060 -0.00002 0.00159 0.00157 2.03508 R5 2.85184 0.00138 -0.00026 0.00008 -0.00018 2.85166 R6 2.04828 0.00006 -0.00007 0.00008 0.00001 2.04829 R7 2.05308 -0.00073 -0.00038 0.00001 -0.00036 2.05272 R8 2.93936 0.00002 -0.00154 -0.00105 -0.00259 2.93677 R9 2.04987 -0.00028 0.00008 -0.00117 -0.00109 2.04878 R10 2.05740 -0.00080 -0.00060 -0.00009 -0.00069 2.05671 R11 2.85269 -0.00031 -0.00006 0.00094 0.00089 2.85357 R12 2.03359 -0.00145 0.00042 -0.00052 -0.00010 2.03349 R13 2.49117 -0.00284 0.00034 -0.00280 -0.00246 2.48870 R14 2.03016 -0.00063 -0.00020 -0.00078 -0.00098 2.02919 R15 2.03208 -0.00038 -0.00015 -0.00027 -0.00042 2.03166 A1 2.03332 -0.00041 0.00009 -0.00114 -0.00111 2.03221 A2 2.11793 0.00106 0.00062 -0.00013 0.00043 2.11836 A3 2.13160 -0.00060 -0.00070 0.00178 0.00102 2.13262 A4 2.09355 -0.00129 -0.00007 0.00435 0.00394 2.09749 A5 2.16773 0.00251 -0.00143 0.00091 -0.00086 2.16686 A6 2.02028 -0.00114 0.00166 -0.00280 -0.00149 2.01879 A7 1.91107 0.00034 0.00234 0.00708 0.00942 1.92048 A8 1.91971 -0.00159 -0.00038 -0.00309 -0.00346 1.91625 A9 1.94358 0.00299 -0.00170 -0.00189 -0.00359 1.93999 A10 1.88656 0.00022 -0.00131 -0.00007 -0.00139 1.88517 A11 1.90054 -0.00042 0.00183 -0.00285 -0.00102 1.89952 A12 1.90137 -0.00161 -0.00079 0.00084 0.00005 1.90143 A13 1.91501 -0.00145 -0.00101 -0.00352 -0.00457 1.91044 A14 1.89373 -0.00020 0.00128 0.00153 0.00286 1.89659 A15 1.95897 0.00171 -0.00075 -0.01235 -0.01312 1.94585 A16 1.87707 0.00017 -0.00076 0.00170 0.00091 1.87798 A17 1.91371 -0.00032 0.00144 0.00042 0.00176 1.91547 A18 1.90341 0.00004 -0.00019 0.01293 0.01274 1.91615 A19 2.00933 0.00157 0.00096 -0.00225 -0.00131 2.00802 A20 2.17810 -0.00132 -0.00064 0.00005 -0.00060 2.17750 A21 2.09573 -0.00025 -0.00037 0.00205 0.00167 2.09740 A22 2.12462 -0.00007 -0.00019 0.00137 0.00115 2.12577 A23 2.13004 -0.00006 0.00007 -0.00052 -0.00048 2.12956 A24 2.02846 0.00014 0.00013 -0.00071 -0.00061 2.02785 D1 -3.09987 -0.00210 -0.00793 -0.02230 -0.03030 -3.13017 D2 -0.02223 -0.00056 -0.00205 0.02602 0.02404 0.00180 D3 0.01287 0.00004 -0.00277 -0.00013 -0.00295 0.00992 D4 3.09051 0.00158 0.00312 0.04819 0.05138 -3.14130 D5 0.24500 -0.00058 0.00455 -0.04869 -0.04410 0.20090 D6 2.31572 -0.00107 0.00413 -0.04634 -0.04217 2.27355 D7 -1.85782 -0.00220 0.00180 -0.04860 -0.04675 -1.90458 D8 -2.95811 0.00089 0.01021 -0.00198 0.00819 -2.94992 D9 -0.88739 0.00040 0.00979 0.00038 0.01012 -0.87727 D10 1.22225 -0.00073 0.00747 -0.00189 0.00554 1.22779 D11 -3.03770 0.00154 0.00824 0.01553 0.02380 -3.01390 D12 -0.99147 0.00081 0.00749 0.01648 0.02397 -0.96751 D13 1.11315 0.00181 0.00763 0.02590 0.03351 1.14667 D14 1.13648 -0.00050 0.00520 0.00979 0.01501 1.15149 D15 -3.10048 -0.00122 0.00444 0.01074 0.01518 -3.08530 D16 -0.99585 -0.00022 0.00458 0.02016 0.02472 -0.97113 D17 -0.91734 0.00039 0.00620 0.01101 0.01722 -0.90012 D18 1.12888 -0.00033 0.00544 0.01196 0.01739 1.14627 D19 -3.04968 0.00066 0.00558 0.02138 0.02694 -3.02274 D20 -0.91993 -0.00096 0.01190 -0.11005 -0.09813 -1.01805 D21 2.21327 -0.00077 0.01656 -0.13122 -0.11464 2.09863 D22 -3.05300 -0.00004 0.01269 -0.09746 -0.08475 -3.13776 D23 0.08019 0.00015 0.01735 -0.11863 -0.10126 -0.02107 D24 1.17910 -0.00009 0.01290 -0.10728 -0.09442 1.08468 D25 -1.97090 0.00010 0.01756 -0.12845 -0.11093 -2.08183 D26 3.11983 0.00057 -0.00388 0.03548 0.03160 -3.13176 D27 -0.03422 0.00128 -0.00228 0.04959 0.04730 0.01309 D28 -0.03055 0.00077 0.00096 0.01331 0.01428 -0.01627 D29 3.09859 0.00148 0.00257 0.02742 0.02999 3.12858 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.220179 0.001800 NO RMS Displacement 0.051764 0.001200 NO Predicted change in Energy=-3.858939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764942 -1.446659 -0.841291 2 1 0 -3.183545 -2.098951 -1.468756 3 1 0 -4.831712 -1.549013 -0.903948 4 6 0 -3.189674 -0.573176 -0.040710 5 1 0 -3.790198 0.063255 0.587047 6 6 0 -1.696644 -0.391741 0.082262 7 1 0 -1.190803 -0.926404 -0.713425 8 1 0 -1.445390 0.661194 -0.007965 9 6 0 -1.178380 -0.918745 1.449304 10 1 0 -0.131744 -0.659789 1.562950 11 1 0 -1.728795 -0.421417 2.245701 12 6 0 -1.349554 -2.414479 1.566430 13 1 0 -2.360951 -2.766884 1.462361 14 6 0 -0.366230 -3.270489 1.752759 15 1 0 -0.541606 -4.327703 1.820482 16 1 0 0.656149 -2.952053 1.848651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 H 1.073498 1.826990 0.000000 4 C 1.317132 2.089819 2.096121 0.000000 5 H 2.078612 3.044584 2.430478 1.076918 0.000000 6 C 2.498732 2.744285 3.484327 1.509033 2.201090 7 H 2.629298 2.432368 3.698669 2.138411 3.070424 8 H 3.243116 3.574003 4.141856 2.137117 2.491926 9 C 3.495114 3.732111 4.391112 2.526829 2.920515 10 H 4.427151 4.536069 5.382007 3.454007 3.854798 11 H 3.837516 4.327541 4.562877 2.717512 2.689874 12 C 3.545123 3.560258 4.356286 3.059304 3.613184 13 H 3.003498 3.116768 3.631431 2.785383 3.289166 14 C 4.648301 4.437108 5.473765 4.296960 4.918973 15 H 5.076943 4.771401 5.792119 4.957093 5.599574 16 H 5.389624 5.145505 6.297772 4.900928 5.518490 6 7 8 9 10 6 C 0.000000 7 H 1.083908 0.000000 8 H 1.086251 1.755835 0.000000 9 C 1.554071 2.162778 2.165903 0.000000 10 H 2.170991 2.524792 2.436890 1.084168 0.000000 11 H 2.163881 3.049733 2.516222 1.088366 1.753152 12 C 2.532725 2.727143 3.456540 1.510045 2.135886 13 H 2.826178 3.080691 3.840811 2.194142 3.069093 14 C 3.584376 3.500960 4.441043 2.506466 2.628072 15 H 4.455033 4.290801 5.389725 3.487728 3.699717 16 H 3.900124 3.752162 4.573734 2.767546 2.440671 11 12 13 14 15 11 H 0.000000 12 C 2.139515 0.000000 13 H 2.552343 1.076078 0.000000 14 C 3.196371 1.316966 2.077706 0.000000 15 H 4.104790 2.092307 2.423721 1.073799 0.000000 16 H 3.499961 2.095586 3.047359 1.075107 1.824233 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 2.142870 -1.041574 0.128844 2 1 0 1.785355 -1.497669 1.035145 3 1 0 2.871585 -1.597003 -0.430505 4 6 0 1.702878 0.135309 -0.266364 5 1 0 2.066220 0.569350 -1.182521 6 6 0 0.681065 0.953515 0.484381 7 1 0 0.523149 0.535212 1.471772 8 1 0 1.041040 1.971332 0.604417 9 6 0 -0.677009 0.984418 -0.270480 10 1 0 -1.347821 1.679860 0.221242 11 1 0 -0.505700 1.351003 -1.280831 12 6 0 -1.311320 -0.384889 -0.324180 13 1 0 -0.713302 -1.145945 -0.794405 14 6 0 -2.491553 -0.685865 0.176681 15 1 0 -2.893784 -1.679829 0.119316 16 1 0 -3.108321 0.048208 0.663086 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6679684 2.0339276 1.7102572 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 218.5946527748 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= 9.88D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009054 0.000856 -0.003452 Ang= -1.11 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=4722985. 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) = -231.692323286 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000098870 0.000209755 0.000059083 2 1 -0.000914368 0.000965704 -0.000299596 3 1 0.000054219 -0.000179042 0.000603499 4 6 -0.000077298 0.000817878 -0.002790751 5 1 -0.000256156 -0.000304797 -0.000179599 6 6 0.000342335 -0.002146060 0.001132194 7 1 0.000058040 0.000402459 0.000068278 8 1 -0.000460735 -0.000257002 0.000226180 9 6 0.000689549 0.000076648 0.001136246 10 1 0.000161692 0.000274256 0.000021000 11 1 0.000439617 -0.000650810 -0.000565701 12 6 -0.000585792 0.000252703 -0.000363577 13 1 0.001404555 -0.000513257 0.000880738 14 6 -0.000405558 0.000729700 0.000174171 15 1 -0.000101022 0.000229955 -0.000211591 16 1 -0.000250209 0.000091910 0.000109426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790751 RMS 0.000718118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067242 RMS 0.001004180 Search for a local minimum. Step number 8 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 7 8 DE= -3.89D-04 DEPred=-3.86D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 4.0363D+00 8.5498D-01 Trust test= 1.01D+00 RLast= 2.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00280 0.00441 0.01377 0.01724 Eigenvalues --- 0.02679 0.02811 0.02891 0.03444 0.04200 Eigenvalues --- 0.05060 0.05345 0.05951 0.08935 0.09080 Eigenvalues --- 0.12658 0.13096 0.15630 0.15984 0.16000 Eigenvalues --- 0.16035 0.16125 0.16189 0.21345 0.21680 Eigenvalues --- 0.22127 0.27860 0.28470 0.28632 0.36550 Eigenvalues --- 0.37006 0.37210 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37266 0.37357 0.37637 0.53544 Eigenvalues --- 0.68850 1.23602 RFO step: Lambda=-1.92415233D-04 EMin= 2.08740055D-03 Quartic linear search produced a step of 0.10460. Iteration 1 RMS(Cart)= 0.02372680 RMS(Int)= 0.00033734 Iteration 2 RMS(Cart)= 0.00045856 RMS(Int)= 0.00002095 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 -0.00090 0.00005 -0.00050 -0.00046 2.03240 R2 2.02862 -0.00007 -0.00005 -0.00032 -0.00037 2.02825 R3 2.48902 -0.00046 0.00036 -0.00107 -0.00071 2.48831 R4 2.03508 -0.00014 0.00016 0.00003 0.00020 2.03528 R5 2.85166 0.00131 -0.00002 0.00070 0.00068 2.85234 R6 2.04829 -0.00022 0.00000 -0.00050 -0.00050 2.04779 R7 2.05272 -0.00037 -0.00004 -0.00096 -0.00099 2.05172 R8 2.93677 0.00132 -0.00027 0.00001 -0.00026 2.93651 R9 2.04878 0.00022 -0.00011 0.00046 0.00035 2.04912 R10 2.05671 -0.00093 -0.00007 -0.00262 -0.00269 2.05402 R11 2.85357 -0.00074 0.00009 -0.00274 -0.00265 2.85092 R12 2.03349 -0.00124 -0.00001 -0.00068 -0.00069 2.03280 R13 2.48870 -0.00124 -0.00026 -0.00208 -0.00234 2.48637 R14 2.02919 -0.00022 -0.00010 -0.00073 -0.00083 2.02835 R15 2.03166 -0.00020 -0.00004 -0.00055 -0.00059 2.03107 A1 2.03221 -0.00014 -0.00012 0.00003 -0.00010 2.03211 A2 2.11836 0.00084 0.00004 0.00267 0.00270 2.12106 A3 2.13262 -0.00070 0.00011 -0.00270 -0.00261 2.13001 A4 2.09749 -0.00184 0.00041 -0.00320 -0.00286 2.09463 A5 2.16686 0.00287 -0.00009 0.00267 0.00250 2.16937 A6 2.01879 -0.00103 -0.00016 0.00037 0.00014 2.01893 A7 1.92048 -0.00074 0.00099 0.00583 0.00679 1.92727 A8 1.91625 -0.00178 -0.00036 -0.00818 -0.00854 1.90772 A9 1.93999 0.00407 -0.00038 0.00423 0.00382 1.94381 A10 1.88517 0.00054 -0.00015 -0.00079 -0.00091 1.88426 A11 1.89952 -0.00050 -0.00011 0.00358 0.00343 1.90295 A12 1.90143 -0.00168 0.00001 -0.00481 -0.00481 1.89662 A13 1.91044 -0.00088 -0.00048 -0.00176 -0.00224 1.90820 A14 1.89659 -0.00041 0.00030 0.00250 0.00281 1.89940 A15 1.94585 0.00241 -0.00137 -0.00581 -0.00719 1.93867 A16 1.87798 0.00029 0.00010 0.00056 0.00065 1.87863 A17 1.91547 -0.00078 0.00018 0.00424 0.00439 1.91987 A18 1.91615 -0.00070 0.00133 0.00047 0.00181 1.91796 A19 2.00802 0.00164 -0.00014 0.00554 0.00537 2.01339 A20 2.17750 -0.00118 -0.00006 -0.00375 -0.00385 2.17365 A21 2.09740 -0.00046 0.00017 -0.00144 -0.00130 2.09610 A22 2.12577 -0.00012 0.00012 -0.00020 -0.00008 2.12569 A23 2.12956 -0.00009 -0.00005 -0.00059 -0.00064 2.12892 A24 2.02785 0.00021 -0.00006 0.00078 0.00071 2.02856 D1 -3.13017 -0.00077 -0.00317 -0.00128 -0.00446 -3.13462 D2 0.00180 -0.00079 0.00251 -0.02276 -0.02023 -0.01843 D3 0.00992 -0.00047 -0.00031 -0.00420 -0.00453 0.00539 D4 -3.14130 -0.00050 0.00537 -0.02569 -0.02030 3.12159 D5 0.20090 0.00037 -0.00461 0.00292 -0.00166 0.19924 D6 2.27355 -0.00052 -0.00441 0.00050 -0.00391 2.26964 D7 -1.90458 -0.00117 -0.00489 -0.00821 -0.01310 -1.91768 D8 -2.94992 0.00034 0.00086 -0.01770 -0.01683 -2.96675 D9 -0.87727 -0.00055 0.00106 -0.02012 -0.01908 -0.89635 D10 1.22779 -0.00120 0.00058 -0.02883 -0.02827 1.19951 D11 -3.01390 0.00103 0.00249 0.00528 0.00779 -3.00611 D12 -0.96751 0.00065 0.00251 0.00640 0.00891 -0.95860 D13 1.14667 0.00103 0.00351 0.00497 0.00847 1.15514 D14 1.15149 -0.00030 0.00157 -0.00703 -0.00546 1.14603 D15 -3.08530 -0.00068 0.00159 -0.00592 -0.00434 -3.08964 D16 -0.97113 -0.00030 0.00259 -0.00735 -0.00478 -0.97591 D17 -0.90012 0.00028 0.00180 -0.00540 -0.00359 -0.90370 D18 1.14627 -0.00010 0.00182 -0.00428 -0.00246 1.14381 D19 -3.02274 0.00028 0.00282 -0.00571 -0.00290 -3.02564 D20 -1.01805 -0.00040 -0.01026 -0.04887 -0.05914 -1.07720 D21 2.09863 -0.00014 -0.01199 -0.03277 -0.04475 2.05388 D22 -3.13776 -0.00035 -0.00887 -0.04568 -0.05455 3.09088 D23 -0.02107 -0.00009 -0.01059 -0.02958 -0.04015 -0.06123 D24 1.08468 0.00018 -0.00988 -0.04919 -0.05908 1.02559 D25 -2.08183 0.00043 -0.01160 -0.03309 -0.04469 -2.12652 D26 -3.13176 0.00000 0.00330 -0.00163 0.00169 -3.13007 D27 0.01309 -0.00002 0.00495 -0.00013 0.00483 0.01792 D28 -0.01627 0.00030 0.00149 0.01533 0.01681 0.00054 D29 3.12858 0.00027 0.00314 0.01683 0.01995 -3.13466 Item Value Threshold Converged? Maximum Force 0.004067 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.126831 0.001800 NO RMS Displacement 0.023754 0.001200 NO Predicted change in Energy=-1.012613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.761604 -1.445828 -0.852489 2 1 0 -3.184764 -2.091117 -1.490893 3 1 0 -4.828460 -1.550477 -0.905825 4 6 0 -3.184215 -0.576905 -0.049097 5 1 0 -3.785460 0.053026 0.584677 6 6 0 -1.690713 -0.404376 0.084875 7 1 0 -1.175820 -0.941256 -0.703115 8 1 0 -1.441158 0.648123 -0.008755 9 6 0 -1.182875 -0.915401 1.461707 10 1 0 -0.137345 -0.652731 1.578698 11 1 0 -1.738766 -0.412997 2.249117 12 6 0 -1.356417 -2.409058 1.583670 13 1 0 -2.371525 -2.760872 1.529477 14 6 0 -0.368631 -3.264999 1.734611 15 1 0 -0.542118 -4.321800 1.806537 16 1 0 0.655852 -2.946384 1.798657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075501 0.000000 3 H 1.073302 1.826563 0.000000 4 C 1.316755 2.090840 2.094126 0.000000 5 H 2.076675 3.044039 2.425008 1.077022 0.000000 6 C 2.500373 2.749605 3.484321 1.509392 2.201587 7 H 2.638785 2.445124 3.708641 2.143395 3.075260 8 H 3.237436 3.569360 4.136712 2.130862 2.490392 9 C 3.505239 3.756023 4.393042 2.530310 2.912126 10 H 4.435643 4.558301 5.383805 3.455269 3.846415 11 H 3.844291 4.346800 4.560014 2.719922 2.678898 12 C 3.556347 3.591222 4.357731 3.059993 3.600012 13 H 3.055392 3.198838 3.665008 2.814618 3.287839 14 C 4.638398 4.439873 5.459081 4.281936 4.899628 15 H 5.070180 4.778343 5.780127 4.944521 5.581336 16 H 5.366019 5.128640 6.272197 4.875934 5.495039 6 7 8 9 10 6 C 0.000000 7 H 1.083643 0.000000 8 H 1.085725 1.754612 0.000000 9 C 1.553934 2.164988 2.161845 0.000000 10 H 2.169363 2.523559 2.431492 1.084350 0.000000 11 H 2.164792 3.051497 2.512475 1.086940 1.752564 12 C 2.525250 2.723314 3.448094 1.508642 2.137954 13 H 2.846656 3.118522 3.853958 2.196189 3.072172 14 C 3.557062 3.463213 4.416125 2.501616 2.627118 15 H 4.430530 4.257700 5.366907 3.483250 3.698353 16 H 3.860727 3.692481 4.537032 2.760315 2.436880 11 12 13 14 15 11 H 0.000000 12 C 2.138521 0.000000 13 H 2.535899 1.075711 0.000000 14 C 3.205605 1.315728 2.075526 0.000000 15 H 4.111762 2.090774 2.420741 1.073358 0.000000 16 H 3.514990 2.093840 3.044977 1.074795 1.823996 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 2.150991 -1.034563 0.127666 2 1 0 1.809445 -1.496136 1.037061 3 1 0 2.874411 -1.583615 -0.444334 4 6 0 1.700783 0.140819 -0.259158 5 1 0 2.054846 0.577658 -1.177738 6 6 0 0.667042 0.944680 0.491476 7 1 0 0.501108 0.522425 1.475574 8 1 0 1.026423 1.961162 0.619570 9 6 0 -0.683571 0.987607 -0.275800 10 1 0 -1.355289 1.680708 0.218388 11 1 0 -0.504567 1.362111 -1.280361 12 6 0 -1.313087 -0.381766 -0.343100 13 1 0 -0.738099 -1.128147 -0.862193 14 6 0 -2.474613 -0.695847 0.189207 15 1 0 -2.876794 -1.688838 0.123502 16 1 0 -3.076756 0.027092 0.708791 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6444648 2.0379663 1.7171861 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 218.6796225545 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= 9.85D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002653 -0.000261 -0.001913 Ang= -0.38 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=4722930. 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) = -231.692416742 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000301971 0.000229160 -0.000338156 2 1 -0.000679346 0.000556307 0.000156134 3 1 -0.000151666 0.000148701 -0.000053091 4 6 0.000520265 -0.001179068 -0.001311595 5 1 0.000058844 -0.000097343 -0.000148406 6 6 -0.000416771 0.001150031 0.000918534 7 1 -0.000370731 -0.000123090 0.000168189 8 1 0.000285429 0.000360601 -0.000159503 9 6 0.000044494 -0.000489725 -0.000732049 10 1 0.000047081 -0.000235506 0.000004918 11 1 -0.000034319 -0.000125885 -0.000104893 12 6 -0.000654837 0.000623665 0.002078228 13 1 0.001150528 -0.000233116 -0.000499016 14 6 0.000489980 -0.000474582 0.000364345 15 1 -0.000035910 -0.000134284 0.000003050 16 1 0.000048930 0.000024135 -0.000346690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078228 RMS 0.000570875 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 0.003691433 RMS 0.000844677 Search for a local minimum. Step number 9 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 7 8 9 DE= -9.35D-05 DEPred=-1.01D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.0363D+00 4.1835D-01 Trust test= 9.23D-01 RLast= 1.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00278 0.00424 0.01438 0.01761 Eigenvalues --- 0.02680 0.02842 0.03199 0.03334 0.04385 Eigenvalues --- 0.05190 0.05369 0.06015 0.08901 0.09058 Eigenvalues --- 0.12652 0.13117 0.15600 0.15767 0.15996 Eigenvalues --- 0.16012 0.16075 0.16155 0.21215 0.21783 Eigenvalues --- 0.23017 0.27790 0.28437 0.28798 0.36551 Eigenvalues --- 0.36965 0.37167 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37305 0.37542 0.37614 0.53454 Eigenvalues --- 0.66040 1.09382 RFO step: Lambda=-7.40761368D-05 EMin= 2.12532530D-03 Quartic linear search produced a step of -0.05575. Iteration 1 RMS(Cart)= 0.01211708 RMS(Int)= 0.00006684 Iteration 2 RMS(Cart)= 0.00011325 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 -0.00079 0.00003 -0.00061 -0.00059 2.03182 R2 2.02825 0.00014 0.00002 0.00013 0.00015 2.02840 R3 2.48831 0.00002 0.00004 -0.00025 -0.00021 2.48809 R4 2.03528 -0.00018 -0.00001 -0.00008 -0.00009 2.03519 R5 2.85234 0.00074 -0.00004 -0.00067 -0.00071 2.85163 R6 2.04779 -0.00024 0.00003 -0.00067 -0.00064 2.04715 R7 2.05172 0.00043 0.00006 0.00067 0.00073 2.05245 R8 2.93651 0.00137 0.00001 0.00068 0.00070 2.93721 R9 2.04912 -0.00001 -0.00002 -0.00004 -0.00006 2.04907 R10 2.05402 -0.00012 0.00015 -0.00123 -0.00108 2.05294 R11 2.85092 0.00021 0.00015 -0.00087 -0.00072 2.85020 R12 2.03280 -0.00098 0.00004 -0.00078 -0.00074 2.03206 R13 2.48637 0.00076 0.00013 -0.00082 -0.00068 2.48568 R14 2.02835 0.00014 0.00005 -0.00009 -0.00004 2.02831 R15 2.03107 0.00003 0.00003 -0.00021 -0.00018 2.03089 A1 2.03211 -0.00014 0.00001 -0.00006 -0.00005 2.03206 A2 2.12106 0.00045 -0.00015 0.00148 0.00133 2.12239 A3 2.13001 -0.00031 0.00015 -0.00142 -0.00128 2.12873 A4 2.09463 -0.00131 0.00016 -0.00165 -0.00151 2.09312 A5 2.16937 0.00254 -0.00014 0.00327 0.00311 2.17248 A6 2.01893 -0.00122 -0.00001 -0.00138 -0.00140 2.01753 A7 1.92727 -0.00086 -0.00038 -0.00064 -0.00102 1.92626 A8 1.90772 -0.00081 0.00048 -0.00001 0.00046 1.90818 A9 1.94381 0.00268 -0.00021 0.00071 0.00050 1.94430 A10 1.88426 0.00037 0.00005 0.00041 0.00046 1.88472 A11 1.90295 -0.00039 -0.00019 -0.00034 -0.00053 1.90242 A12 1.89662 -0.00107 0.00027 -0.00012 0.00014 1.89676 A13 1.90820 -0.00088 0.00012 -0.00141 -0.00129 1.90691 A14 1.89940 -0.00109 -0.00016 -0.00018 -0.00034 1.89906 A15 1.93867 0.00369 0.00040 0.00074 0.00114 1.93980 A16 1.87863 0.00055 -0.00004 0.00072 0.00068 1.87931 A17 1.91987 -0.00151 -0.00024 0.00000 -0.00025 1.91962 A18 1.91796 -0.00087 -0.00010 0.00013 0.00003 1.91799 A19 2.01339 0.00065 -0.00030 0.00302 0.00269 2.01608 A20 2.17365 -0.00022 0.00021 -0.00143 -0.00124 2.17241 A21 2.09610 -0.00043 0.00007 -0.00170 -0.00165 2.09444 A22 2.12569 0.00001 0.00000 0.00014 0.00014 2.12583 A23 2.12892 -0.00005 0.00004 -0.00068 -0.00065 2.12827 A24 2.02856 0.00004 -0.00004 0.00058 0.00053 2.02909 D1 -3.13462 -0.00046 0.00025 -0.00813 -0.00788 3.14068 D2 -0.01843 -0.00004 0.00113 0.00405 0.00517 -0.01326 D3 0.00539 -0.00008 0.00025 -0.00355 -0.00330 0.00209 D4 3.12159 0.00034 0.00113 0.00862 0.00975 3.13134 D5 0.19924 -0.00013 0.00009 -0.02376 -0.02367 0.17557 D6 2.26964 -0.00069 0.00022 -0.02365 -0.02343 2.24621 D7 -1.91768 -0.00085 0.00073 -0.02337 -0.02264 -1.94031 D8 -2.96675 0.00027 0.00094 -0.01206 -0.01113 -2.97788 D9 -0.89635 -0.00029 0.00106 -0.01196 -0.01089 -0.90724 D10 1.19951 -0.00045 0.00158 -0.01167 -0.01010 1.18942 D11 -3.00611 0.00046 -0.00043 -0.00396 -0.00439 -3.01050 D12 -0.95860 0.00000 -0.00050 -0.00400 -0.00449 -0.96309 D13 1.15514 0.00054 -0.00047 -0.00349 -0.00396 1.15118 D14 1.14603 0.00005 0.00030 -0.00338 -0.00308 1.14295 D15 -3.08964 -0.00041 0.00024 -0.00343 -0.00318 -3.09282 D16 -0.97591 0.00013 0.00027 -0.00292 -0.00265 -0.97855 D17 -0.90370 0.00042 0.00020 -0.00361 -0.00342 -0.90712 D18 1.14381 -0.00003 0.00014 -0.00366 -0.00352 1.14029 D19 -3.02564 0.00050 0.00016 -0.00315 -0.00298 -3.02863 D20 -1.07720 0.00014 0.00330 -0.00772 -0.00442 -1.08161 D21 2.05388 -0.00011 0.00249 -0.02054 -0.01805 2.03582 D22 3.09088 -0.00018 0.00304 -0.00643 -0.00338 3.08751 D23 -0.06123 -0.00043 0.00224 -0.01925 -0.01702 -0.07824 D24 1.02559 0.00059 0.00329 -0.00738 -0.00408 1.02151 D25 -2.12652 0.00034 0.00249 -0.02020 -0.01772 -2.14424 D26 -3.13007 0.00013 -0.00009 0.01382 0.01371 -3.11635 D27 0.01792 -0.00017 -0.00027 0.00645 0.00617 0.02409 D28 0.00054 -0.00012 -0.00094 0.00045 -0.00047 0.00007 D29 -3.13466 -0.00043 -0.00111 -0.00692 -0.00802 3.14051 Item Value Threshold Converged? Maximum Force 0.003691 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.046517 0.001800 NO RMS Displacement 0.012088 0.001200 NO Predicted change in Energy=-3.753986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763359 -1.442282 -0.862593 2 1 0 -3.189534 -2.079055 -1.511654 3 1 0 -4.830769 -1.540574 -0.918450 4 6 0 -3.183868 -0.586653 -0.046727 5 1 0 -3.785065 0.038936 0.591300 6 6 0 -1.691112 -0.410718 0.086916 7 1 0 -1.176005 -0.951466 -0.697817 8 1 0 -1.442840 0.641950 -0.012509 9 6 0 -1.181989 -0.914027 1.466529 10 1 0 -0.135848 -0.651942 1.579000 11 1 0 -1.735591 -0.405614 2.250900 12 6 0 -1.356789 -2.406205 1.599560 13 1 0 -2.371378 -2.759553 1.554093 14 6 0 -0.367583 -3.262437 1.735664 15 1 0 -0.539962 -4.319627 1.804091 16 1 0 0.657673 -2.943785 1.783550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075191 0.000000 3 H 1.073381 1.826337 0.000000 4 C 1.316643 2.091246 2.093359 0.000000 5 H 2.075641 3.043511 2.422333 1.076976 0.000000 6 C 2.501979 2.753914 3.484937 1.509017 2.200279 7 H 2.638645 2.447056 3.708507 2.142083 3.074071 8 H 3.232874 3.564021 4.130642 2.131153 2.492836 9 C 3.516722 3.775858 4.403894 2.530738 2.906917 10 H 4.443518 4.573160 5.391587 3.455094 3.843130 11 H 3.857508 4.367055 4.573079 2.722016 2.674367 12 C 3.575321 3.625691 4.377011 3.059288 3.590518 13 H 3.084345 3.245191 3.694318 2.818556 3.279790 14 C 4.647063 4.461936 5.470756 4.274131 4.887516 15 H 5.077461 4.799433 5.791925 4.934659 5.567640 16 H 5.366759 5.138787 6.276369 4.864506 5.482335 6 7 8 9 10 6 C 0.000000 7 H 1.083305 0.000000 8 H 1.086110 1.754943 0.000000 9 C 1.554303 2.164678 2.162559 0.000000 10 H 2.168721 2.521020 2.432137 1.084320 0.000000 11 H 2.164448 3.050578 2.511198 1.086368 1.752514 12 C 2.526229 2.725232 3.449264 1.508260 2.137419 13 H 2.851736 3.125571 3.858322 2.197335 3.072498 14 C 3.549986 3.451950 4.410955 2.500144 2.625438 15 H 4.421924 4.243654 5.360268 3.481991 3.696740 16 H 3.848609 3.672723 4.527194 2.757676 2.433939 11 12 13 14 15 11 H 0.000000 12 C 2.137779 0.000000 13 H 2.535901 1.075320 0.000000 14 C 3.209104 1.315366 2.073899 0.000000 15 H 4.116875 2.090508 2.418763 1.073335 0.000000 16 H 3.519721 2.093060 3.043311 1.074700 1.824196 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 2.164716 -1.026533 0.128157 2 1 0 1.838693 -1.487953 1.042945 3 1 0 2.893584 -1.566340 -0.445869 4 6 0 1.694958 0.139994 -0.261829 5 1 0 2.041094 0.577909 -1.182860 6 6 0 0.662143 0.940473 0.492929 7 1 0 0.496128 0.512006 1.473952 8 1 0 1.022288 1.956300 0.627195 9 6 0 -0.689195 0.988708 -0.273502 10 1 0 -1.360552 1.676673 0.228228 11 1 0 -0.510873 1.372511 -1.274049 12 6 0 -1.318481 -0.379676 -0.353337 13 1 0 -0.747804 -1.121746 -0.882460 14 6 0 -2.470566 -0.702312 0.193283 15 1 0 -2.868260 -1.697174 0.128956 16 1 0 -3.065744 0.013889 0.729752 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6489956 2.0322699 1.7158841 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 218.6302476895 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= 9.79D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001309 -0.000565 -0.001538 Ang= -0.24 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=4722930. 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) = -231.692468868 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000348929 0.000315082 -0.000333437 2 1 -0.000483290 0.000324313 0.000199319 3 1 -0.000083464 -0.000030115 0.000049869 4 6 0.000220689 -0.000080442 -0.001769602 5 1 0.000003143 -0.000293593 0.000188134 6 6 -0.000367706 0.000467046 0.001237169 7 1 -0.000148952 -0.000173098 -0.000031800 8 1 0.000125183 0.000116101 -0.000076102 9 6 0.000046673 -0.000166933 -0.000591264 10 1 0.000049254 -0.000234721 0.000134190 11 1 -0.000149659 0.000187391 0.000171123 12 6 -0.000554184 0.000545006 0.000710751 13 1 0.000697409 -0.000025765 -0.000207430 14 6 0.000879517 -0.000801194 0.000086393 15 1 -0.000024721 -0.000118916 0.000401560 16 1 0.000139037 -0.000030165 -0.000168876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769602 RMS 0.000452548 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 0.002951635 RMS 0.000718556 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -5.21D-05 DEPred=-3.75D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 4.0363D+00 1.7959D-01 Trust test= 1.39D+00 RLast= 5.99D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00282 0.00357 0.01554 0.01918 Eigenvalues --- 0.02831 0.03013 0.03211 0.03940 0.04380 Eigenvalues --- 0.05172 0.05370 0.05800 0.08887 0.09027 Eigenvalues --- 0.12691 0.13382 0.15089 0.15696 0.15994 Eigenvalues --- 0.16015 0.16074 0.16156 0.20871 0.21805 Eigenvalues --- 0.23025 0.26994 0.28543 0.28826 0.36320 Eigenvalues --- 0.36925 0.37097 0.37227 0.37229 0.37231 Eigenvalues --- 0.37234 0.37302 0.37605 0.37851 0.46784 Eigenvalues --- 0.54233 0.79020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.31182614D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65326 -0.65326 Iteration 1 RMS(Cart)= 0.02498789 RMS(Int)= 0.00021674 Iteration 2 RMS(Cart)= 0.00031727 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 -0.00057 -0.00038 -0.00058 -0.00096 2.03086 R2 2.02840 0.00008 0.00010 0.00016 0.00026 2.02865 R3 2.48809 0.00006 -0.00014 0.00065 0.00051 2.48861 R4 2.03519 -0.00006 -0.00006 0.00021 0.00015 2.03534 R5 2.85163 0.00080 -0.00046 -0.00055 -0.00101 2.85062 R6 2.04715 0.00004 -0.00042 -0.00031 -0.00073 2.04642 R7 2.05245 0.00015 0.00047 0.00048 0.00095 2.05340 R8 2.93721 0.00104 0.00046 0.00015 0.00061 2.93781 R9 2.04907 0.00000 -0.00004 -0.00012 -0.00015 2.04892 R10 2.05294 0.00029 -0.00071 -0.00054 -0.00125 2.05169 R11 2.85020 0.00037 -0.00047 -0.00020 -0.00067 2.84952 R12 2.03206 -0.00064 -0.00048 -0.00071 -0.00120 2.03086 R13 2.48568 0.00140 -0.00045 -0.00006 -0.00050 2.48518 R14 2.02831 0.00015 -0.00003 -0.00011 -0.00014 2.02817 R15 2.03089 0.00012 -0.00012 -0.00013 -0.00025 2.03064 A1 2.03206 -0.00013 -0.00003 -0.00021 -0.00025 2.03181 A2 2.12239 0.00030 0.00087 0.00146 0.00233 2.12472 A3 2.12873 -0.00017 -0.00084 -0.00124 -0.00207 2.12666 A4 2.09312 -0.00100 -0.00099 -0.00176 -0.00277 2.09035 A5 2.17248 0.00191 0.00203 0.00311 0.00512 2.17760 A6 2.01753 -0.00091 -0.00092 -0.00136 -0.00230 2.01523 A7 1.92626 -0.00073 -0.00066 0.00018 -0.00048 1.92577 A8 1.90818 -0.00087 0.00030 -0.00098 -0.00068 1.90750 A9 1.94430 0.00259 0.00032 0.00173 0.00206 1.94636 A10 1.88472 0.00036 0.00030 0.00022 0.00052 1.88524 A11 1.90242 -0.00041 -0.00034 -0.00020 -0.00054 1.90188 A12 1.89676 -0.00101 0.00009 -0.00102 -0.00093 1.89583 A13 1.90691 -0.00055 -0.00084 -0.00086 -0.00170 1.90521 A14 1.89906 -0.00097 -0.00022 -0.00091 -0.00113 1.89793 A15 1.93980 0.00295 0.00074 0.00156 0.00230 1.94210 A16 1.87931 0.00039 0.00044 -0.00013 0.00032 1.87962 A17 1.91962 -0.00134 -0.00016 -0.00173 -0.00189 1.91773 A18 1.91799 -0.00055 0.00002 0.00201 0.00203 1.92002 A19 2.01608 0.00023 0.00176 0.00244 0.00418 2.02026 A20 2.17241 0.00001 -0.00081 -0.00073 -0.00156 2.17085 A21 2.09444 -0.00024 -0.00108 -0.00152 -0.00261 2.09183 A22 2.12583 0.00000 0.00009 -0.00006 0.00002 2.12585 A23 2.12827 0.00005 -0.00043 -0.00043 -0.00087 2.12740 A24 2.02909 -0.00005 0.00035 0.00051 0.00084 2.02993 D1 3.14068 -0.00012 -0.00515 0.00619 0.00104 -3.14147 D2 -0.01326 -0.00005 0.00338 0.00400 0.00738 -0.00588 D3 0.00209 -0.00008 -0.00216 0.00193 -0.00022 0.00187 D4 3.13134 -0.00001 0.00637 -0.00025 0.00612 3.13746 D5 0.17557 0.00008 -0.01546 -0.02764 -0.04310 0.13247 D6 2.24621 -0.00045 -0.01531 -0.02786 -0.04317 2.20304 D7 -1.94031 -0.00064 -0.01479 -0.02869 -0.04347 -1.98379 D8 -2.97788 0.00015 -0.00727 -0.02975 -0.03701 -3.01489 D9 -0.90724 -0.00039 -0.00712 -0.02996 -0.03708 -0.94432 D10 1.18942 -0.00058 -0.00660 -0.03079 -0.03738 1.15204 D11 -3.01050 0.00047 -0.00287 0.00973 0.00686 -3.00364 D12 -0.96309 0.00008 -0.00294 0.00858 0.00564 -0.95745 D13 1.15118 0.00062 -0.00259 0.01147 0.00888 1.16005 D14 1.14295 -0.00002 -0.00201 0.00850 0.00649 1.14944 D15 -3.09282 -0.00042 -0.00208 0.00735 0.00527 -3.08755 D16 -0.97855 0.00012 -0.00173 0.01024 0.00851 -0.97005 D17 -0.90712 0.00035 -0.00223 0.00892 0.00669 -0.90043 D18 1.14029 -0.00005 -0.00230 0.00777 0.00547 1.14577 D19 -3.02863 0.00049 -0.00195 0.01066 0.00871 -3.01992 D20 -1.08161 0.00003 -0.00289 -0.00762 -0.01050 -1.09212 D21 2.03582 0.00013 -0.01179 0.00151 -0.01029 2.02554 D22 3.08751 -0.00031 -0.00221 -0.00640 -0.00861 3.07890 D23 -0.07824 -0.00021 -0.01112 0.00273 -0.00839 -0.08663 D24 1.02151 0.00036 -0.00267 -0.00642 -0.00908 1.01243 D25 -2.14424 0.00047 -0.01158 0.00272 -0.00886 -2.15310 D26 -3.11635 -0.00039 0.00896 -0.00869 0.00027 -3.11609 D27 0.02409 -0.00021 0.00403 0.00305 0.00708 0.03116 D28 0.00007 -0.00028 -0.00031 0.00088 0.00058 0.00065 D29 3.14051 -0.00010 -0.00524 0.01262 0.00739 -3.13529 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.086229 0.001800 NO RMS Displacement 0.024966 0.001200 NO Predicted change in Energy=-5.811691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776627 -1.421356 -0.885890 2 1 0 -3.213368 -2.043378 -1.557285 3 1 0 -4.845381 -1.508013 -0.937808 4 6 0 -3.186323 -0.596126 -0.046366 5 1 0 -3.781998 0.012796 0.612754 6 6 0 -1.693336 -0.425394 0.085374 7 1 0 -1.181361 -0.974881 -0.694793 8 1 0 -1.441268 0.625984 -0.023222 9 6 0 -1.182922 -0.917976 1.468738 10 1 0 -0.137591 -0.651596 1.577822 11 1 0 -1.737399 -0.404456 2.248233 12 6 0 -1.349779 -2.409558 1.614036 13 1 0 -2.361131 -2.771605 1.581769 14 6 0 -0.354382 -3.258760 1.746424 15 1 0 -0.519715 -4.316378 1.823899 16 1 0 0.668562 -2.932356 1.788165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074683 0.000000 3 H 1.073517 1.825878 0.000000 4 C 1.316915 2.092402 2.092530 0.000000 5 H 2.074308 3.043067 2.418240 1.077058 0.000000 6 C 2.505074 2.761648 3.486310 1.508481 2.198329 7 H 2.640315 2.452475 3.710570 2.140977 3.073841 8 H 3.223306 3.552349 4.120485 2.130564 2.501896 9 C 3.539063 3.813929 4.421902 2.532339 2.890371 10 H 4.461502 4.607208 5.406028 3.454827 3.828117 11 H 3.874953 4.398467 4.585657 2.720533 2.651278 12 C 3.621569 3.696529 4.420851 3.068935 3.575759 13 H 3.148991 3.333209 3.757184 2.839802 3.272727 14 C 4.692216 4.534914 5.517181 4.280608 4.872047 15 H 5.131431 4.884128 5.850242 4.944589 5.554378 16 H 5.403091 5.201125 6.313735 4.866581 5.464705 6 7 8 9 10 6 C 0.000000 7 H 1.082919 0.000000 8 H 1.086613 1.755371 0.000000 9 C 1.554624 2.164280 2.162522 0.000000 10 H 2.167697 2.521656 2.427989 1.084240 0.000000 11 H 2.163409 3.048928 2.511774 1.085707 1.752117 12 C 2.528190 2.723482 3.450145 1.507903 2.135684 13 H 2.861792 3.130944 3.868560 2.199294 3.072228 14 C 3.546808 3.443768 4.405021 2.498571 2.621590 15 H 4.420363 4.236412 5.356124 3.480678 3.692858 16 H 3.842254 3.663196 4.516004 2.754588 2.428167 11 12 13 14 15 11 H 0.000000 12 C 2.138431 0.000000 13 H 2.537047 1.074686 0.000000 14 C 3.211168 1.315099 2.071587 0.000000 15 H 4.118974 2.090218 2.415733 1.073262 0.000000 16 H 3.520027 2.092210 3.040967 1.074568 1.824499 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 2.202771 -1.006329 0.129232 2 1 0 1.908325 -1.466868 1.054515 3 1 0 2.936770 -1.530637 -0.452822 4 6 0 1.691305 0.140609 -0.267252 5 1 0 2.009319 0.573741 -1.200696 6 6 0 0.655026 0.929337 0.494029 7 1 0 0.489806 0.490123 1.469994 8 1 0 1.012106 1.945340 0.638805 9 6 0 -0.696941 0.982631 -0.271607 10 1 0 -1.366086 1.668934 0.235157 11 1 0 -0.517899 1.372351 -1.269015 12 6 0 -1.331354 -0.382633 -0.357307 13 1 0 -0.771848 -1.124441 -0.897330 14 6 0 -2.479209 -0.704316 0.198063 15 1 0 -2.881994 -1.696801 0.130023 16 1 0 -3.068083 0.012461 0.740424 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7272970 2.0040374 1.7031176 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 218.3749689748 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= 9.75D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000646 -0.000982 -0.002479 Ang= -0.31 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=4722942. 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) = -231.692549854 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000164269 0.000456244 0.000368800 2 1 -0.000148821 0.000226751 0.000004809 3 1 0.000024414 -0.000119779 0.000035680 4 6 -0.000409831 0.000103615 -0.001768118 5 1 -0.000009520 -0.000178994 0.000185860 6 6 -0.000198782 0.000045011 0.001349192 7 1 0.000067728 -0.000156488 -0.000335500 8 1 -0.000020392 -0.000126672 -0.000030249 9 6 0.000193461 0.000090575 -0.001103056 10 1 0.000092699 -0.000141845 0.000233119 11 1 -0.000325281 0.000272563 0.000602323 12 6 -0.000511120 0.000561335 0.000478558 13 1 -0.000041124 0.000183645 -0.000565611 14 6 0.001112552 -0.000905327 0.000694576 15 1 0.000037775 -0.000162141 0.000346577 16 1 0.000300511 -0.000148493 -0.000496961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768118 RMS 0.000498945 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 0.001938105 RMS 0.000519879 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -8.10D-05 DEPred=-5.81D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.0363D+00 3.1512D-01 Trust test= 1.39D+00 RLast= 1.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00247 0.00277 0.00311 0.01560 0.01918 Eigenvalues --- 0.02867 0.03143 0.03358 0.03766 0.04437 Eigenvalues --- 0.05123 0.05364 0.05502 0.08965 0.09172 Eigenvalues --- 0.12671 0.13272 0.15178 0.15877 0.15993 Eigenvalues --- 0.16056 0.16119 0.16367 0.20364 0.21849 Eigenvalues --- 0.22989 0.25228 0.28778 0.28804 0.32797 Eigenvalues --- 0.36987 0.37063 0.37227 0.37230 0.37231 Eigenvalues --- 0.37239 0.37323 0.37530 0.37762 0.39813 Eigenvalues --- 0.54229 0.77512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.40512867D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58283 -0.38684 -0.19599 Iteration 1 RMS(Cart)= 0.03191997 RMS(Int)= 0.00035621 Iteration 2 RMS(Cart)= 0.00050731 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 -0.00021 -0.00067 0.00008 -0.00059 2.03026 R2 2.02865 -0.00002 0.00018 -0.00008 0.00010 2.02875 R3 2.48861 -0.00048 0.00026 -0.00062 -0.00036 2.48825 R4 2.03534 0.00002 0.00007 0.00017 0.00025 2.03559 R5 2.85062 0.00075 -0.00073 0.00045 -0.00028 2.85033 R6 2.04642 0.00035 -0.00055 0.00069 0.00014 2.04656 R7 2.05340 -0.00012 0.00070 -0.00037 0.00033 2.05373 R8 2.93781 0.00053 0.00049 -0.00060 -0.00011 2.93771 R9 2.04892 0.00008 -0.00010 0.00029 0.00019 2.04911 R10 2.05169 0.00073 -0.00094 0.00098 0.00004 2.05173 R11 2.84952 0.00041 -0.00054 0.00009 -0.00044 2.84908 R12 2.03086 -0.00001 -0.00084 0.00060 -0.00025 2.03062 R13 2.48518 0.00194 -0.00043 0.00111 0.00068 2.48586 R14 2.02817 0.00018 -0.00009 0.00010 0.00001 2.02818 R15 2.03064 0.00022 -0.00018 0.00022 0.00004 2.03068 A1 2.03181 -0.00007 -0.00016 -0.00010 -0.00026 2.03155 A2 2.12472 0.00001 0.00162 0.00008 0.00169 2.12641 A3 2.12666 0.00005 -0.00146 0.00002 -0.00144 2.12522 A4 2.09035 -0.00046 -0.00191 -0.00066 -0.00259 2.08776 A5 2.17760 0.00090 0.00359 0.00056 0.00414 2.18174 A6 2.01523 -0.00045 -0.00162 0.00008 -0.00155 2.01368 A7 1.92577 -0.00050 -0.00048 0.00070 0.00021 1.92599 A8 1.90750 -0.00065 -0.00031 -0.00176 -0.00207 1.90543 A9 1.94636 0.00178 0.00130 0.00167 0.00296 1.94932 A10 1.88524 0.00021 0.00039 -0.00106 -0.00067 1.88457 A11 1.90188 -0.00022 -0.00042 0.00205 0.00162 1.90351 A12 1.89583 -0.00067 -0.00051 -0.00171 -0.00222 1.89362 A13 1.90521 -0.00018 -0.00124 0.00167 0.00042 1.90564 A14 1.89793 -0.00057 -0.00073 -0.00035 -0.00108 1.89685 A15 1.94210 0.00181 0.00156 0.00239 0.00395 1.94605 A16 1.87962 0.00018 0.00032 -0.00110 -0.00078 1.87884 A17 1.91773 -0.00086 -0.00115 -0.00014 -0.00129 1.91644 A18 1.92002 -0.00044 0.00119 -0.00255 -0.00136 1.91866 A19 2.02026 -0.00040 0.00296 -0.00103 0.00193 2.02219 A20 2.17085 0.00030 -0.00115 0.00059 -0.00057 2.17028 A21 2.09183 0.00010 -0.00185 0.00044 -0.00141 2.09042 A22 2.12585 -0.00001 0.00004 -0.00037 -0.00034 2.12551 A23 2.12740 0.00019 -0.00064 0.00076 0.00011 2.12751 A24 2.02993 -0.00018 0.00059 -0.00034 0.00024 2.03017 D1 -3.14147 -0.00010 -0.00094 -0.00217 -0.00310 3.13861 D2 -0.00588 -0.00018 0.00531 -0.00733 -0.00202 -0.00789 D3 0.00187 -0.00006 -0.00077 0.00098 0.00021 0.00208 D4 3.13746 -0.00013 0.00548 -0.00419 0.00129 3.13876 D5 0.13247 0.00020 -0.02976 -0.01154 -0.04131 0.09116 D6 2.20304 -0.00024 -0.02975 -0.01350 -0.04326 2.15978 D7 -1.98379 -0.00038 -0.02977 -0.01574 -0.04552 -2.02930 D8 -3.01489 0.00013 -0.02375 -0.01651 -0.04026 -3.05516 D9 -0.94432 -0.00031 -0.02375 -0.01847 -0.04222 -0.98654 D10 1.15204 -0.00045 -0.02377 -0.02071 -0.04447 1.10756 D11 -3.00364 0.00035 0.00314 0.00570 0.00884 -2.99480 D12 -0.95745 0.00015 0.00241 0.00512 0.00753 -0.94992 D13 1.16005 0.00037 0.00440 0.00322 0.00762 1.16767 D14 1.14944 -0.00004 0.00318 0.00235 0.00552 1.15496 D15 -3.08755 -0.00024 0.00245 0.00176 0.00421 -3.08334 D16 -0.97005 -0.00001 0.00444 -0.00014 0.00430 -0.96575 D17 -0.90043 0.00021 0.00323 0.00343 0.00666 -0.89377 D18 1.14577 0.00001 0.00250 0.00285 0.00535 1.15112 D19 -3.01992 0.00024 0.00449 0.00095 0.00544 -3.01448 D20 -1.09212 0.00016 -0.00699 0.03180 0.02482 -1.06730 D21 2.02554 0.00021 -0.00953 0.03194 0.02240 2.04794 D22 3.07890 -0.00023 -0.00568 0.02824 0.02256 3.10146 D23 -0.08663 -0.00018 -0.00823 0.02837 0.02014 -0.06649 D24 1.01243 0.00034 -0.00609 0.03122 0.02513 1.03756 D25 -2.15310 0.00039 -0.00864 0.03135 0.02271 -2.13039 D26 -3.11609 -0.00031 0.00284 -0.00110 0.00174 -3.11435 D27 0.03116 -0.00048 0.00533 -0.01119 -0.00586 0.02530 D28 0.00065 -0.00026 0.00024 -0.00098 -0.00073 -0.00008 D29 -3.13529 -0.00043 0.00273 -0.01107 -0.00832 3.13957 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.102813 0.001800 NO RMS Displacement 0.031927 0.001200 NO Predicted change in Energy=-5.346031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795764 -1.394741 -0.907818 2 1 0 -3.244882 -1.990864 -1.611691 3 1 0 -4.865587 -1.474197 -0.949230 4 6 0 -3.192241 -0.604812 -0.044376 5 1 0 -3.779957 -0.020537 0.643772 6 6 0 -1.698113 -0.439754 0.079727 7 1 0 -1.191904 -0.992587 -0.701940 8 1 0 -1.444386 0.610838 -0.034238 9 6 0 -1.179379 -0.925203 1.462454 10 1 0 -0.134737 -0.653735 1.566478 11 1 0 -1.732558 -0.410052 2.241825 12 6 0 -1.337763 -2.416267 1.619636 13 1 0 -2.344734 -2.788292 1.571924 14 6 0 -0.337823 -3.256353 1.777140 15 1 0 -0.496362 -4.314550 1.860714 16 1 0 0.682171 -2.921948 1.827476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074370 0.000000 3 H 1.073569 1.825509 0.000000 4 C 1.316723 2.092937 2.091573 0.000000 5 H 2.072708 3.042303 2.414410 1.077189 0.000000 6 C 2.507466 2.767550 3.487365 1.508331 2.197263 7 H 2.642763 2.457421 3.713360 2.141052 3.074709 8 H 3.211614 3.535392 4.109647 2.129062 2.512613 9 C 3.561478 3.853868 4.439115 2.534718 2.872571 10 H 4.480441 4.643455 5.420599 3.456237 3.813129 11 H 3.891874 4.431216 4.596859 2.719434 2.626278 12 C 3.670601 3.776181 4.464539 3.080485 3.557547 13 H 3.193210 3.403169 3.799705 2.845746 3.252967 14 C 4.757305 4.640757 5.577618 4.300731 4.858324 15 H 5.203471 5.001148 5.920602 4.965811 5.540893 16 H 5.464989 5.302503 6.370534 4.887128 5.452516 6 7 8 9 10 6 C 0.000000 7 H 1.082994 0.000000 8 H 1.086788 1.755148 0.000000 9 C 1.554568 2.165479 2.160957 0.000000 10 H 2.168032 2.525499 2.424174 1.084340 0.000000 11 H 2.162577 3.049165 2.511120 1.085728 1.751715 12 C 2.531359 2.727243 3.451091 1.507668 2.134623 13 H 2.856642 3.118337 3.865807 2.200258 3.072532 14 C 3.558768 3.464091 4.411432 2.498300 2.619015 15 H 4.430595 4.252812 5.361813 3.480344 3.690381 16 H 3.857677 3.692227 4.524246 2.754198 2.424923 11 12 13 14 15 11 H 0.000000 12 C 2.137260 0.000000 13 H 2.545496 1.074556 0.000000 14 C 3.203536 1.315459 2.070963 0.000000 15 H 4.113214 2.090348 2.414404 1.073266 0.000000 16 H 3.508878 2.092617 3.040613 1.074592 1.824660 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 2.246235 -0.983060 0.131919 2 1 0 1.995309 -1.428110 1.077032 3 1 0 2.978887 -1.499149 -0.459202 4 6 0 1.689745 0.137854 -0.277507 5 1 0 1.969918 0.554192 -1.230660 6 6 0 0.653140 0.919907 0.489895 7 1 0 0.496427 0.479830 1.466956 8 1 0 1.007395 1.937301 0.633148 9 6 0 -0.703721 0.972126 -0.266995 10 1 0 -1.368914 1.661391 0.241165 11 1 0 -0.529757 1.358979 -1.266439 12 6 0 -1.344318 -0.390302 -0.347536 13 1 0 -0.781774 -1.142671 -0.869220 14 6 0 -2.502181 -0.699290 0.194970 15 1 0 -2.908913 -1.690567 0.132995 16 1 0 -3.091976 0.025393 0.725747 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8560559 1.9662846 1.6829584 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 218.0295151463 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= 9.74D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002119 -0.001146 -0.002071 Ang= 0.36 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=4722941. 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) = -231.692618578 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 -0.000160063 0.000457922 0.000214634 2 1 0.000067042 -0.000064794 0.000070262 3 1 0.000067929 -0.000116568 -0.000052192 4 6 -0.000582539 0.000036964 -0.000914451 5 1 0.000078858 -0.000065433 0.000182120 6 6 0.000044940 0.000076851 0.001068325 7 1 0.000083644 -0.000154691 -0.000327417 8 1 -0.000004366 -0.000113744 -0.000039383 9 6 0.000002465 0.000184333 -0.000960897 10 1 -0.000005937 -0.000089434 0.000166244 11 1 -0.000355204 0.000394895 0.000634115 12 6 0.000036317 0.000062473 -0.000144728 13 1 -0.000370742 0.000360474 -0.000319536 14 6 0.000802104 -0.000698039 0.000091289 15 1 0.000050213 -0.000138683 0.000500408 16 1 0.000245339 -0.000132527 -0.000168793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068325 RMS 0.000365965 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 0.001504000 RMS 0.000332194 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -6.87D-05 DEPred=-5.35D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.0363D+00 3.6468D-01 Trust test= 1.29D+00 RLast= 1.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00210 0.00284 0.00308 0.01529 0.01890 Eigenvalues --- 0.02827 0.03111 0.03354 0.03798 0.04406 Eigenvalues --- 0.05094 0.05291 0.05397 0.08978 0.09151 Eigenvalues --- 0.12695 0.13268 0.15286 0.15936 0.15996 Eigenvalues --- 0.16054 0.16164 0.17014 0.19803 0.22204 Eigenvalues --- 0.22851 0.23519 0.28786 0.29199 0.30653 Eigenvalues --- 0.36945 0.37047 0.37228 0.37231 0.37233 Eigenvalues --- 0.37242 0.37320 0.37337 0.37664 0.40479 Eigenvalues --- 0.54322 0.73097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.51293126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80642 -0.82629 -0.64968 0.66955 Iteration 1 RMS(Cart)= 0.03009875 RMS(Int)= 0.00027858 Iteration 2 RMS(Cart)= 0.00048132 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 0.00002 -0.00007 -0.00007 -0.00014 2.03013 R2 2.02875 -0.00006 -0.00003 -0.00008 -0.00010 2.02865 R3 2.48825 -0.00031 -0.00016 -0.00055 -0.00071 2.48753 R4 2.03559 0.00004 0.00025 -0.00021 0.00004 2.03564 R5 2.85033 0.00054 0.00027 0.00096 0.00122 2.85156 R6 2.04656 0.00035 0.00055 0.00023 0.00078 2.04734 R7 2.05373 -0.00011 -0.00024 0.00031 0.00008 2.05381 R8 2.93771 -0.00003 -0.00057 -0.00044 -0.00101 2.93670 R9 2.04911 -0.00001 0.00019 -0.00007 0.00012 2.04923 R10 2.05173 0.00082 0.00078 0.00107 0.00185 2.05358 R11 2.84908 0.00046 0.00014 0.00054 0.00068 2.84976 R12 2.03062 0.00024 0.00032 0.00011 0.00043 2.03105 R13 2.48586 0.00150 0.00102 0.00019 0.00121 2.48707 R14 2.02818 0.00017 0.00004 0.00031 0.00035 2.02853 R15 2.03068 0.00018 0.00016 0.00011 0.00027 2.03096 A1 2.03155 -0.00004 -0.00017 -0.00018 -0.00035 2.03120 A2 2.12641 -0.00016 0.00043 -0.00058 -0.00015 2.12626 A3 2.12522 0.00020 -0.00026 0.00077 0.00051 2.12572 A4 2.08776 0.00005 -0.00102 0.00043 -0.00056 2.08720 A5 2.18174 0.00014 0.00116 0.00083 0.00201 2.18375 A6 2.01368 -0.00018 -0.00026 -0.00121 -0.00145 2.01223 A7 1.92599 -0.00026 0.00086 -0.00235 -0.00150 1.92448 A8 1.90543 -0.00031 -0.00196 0.00065 -0.00130 1.90413 A9 1.94932 0.00085 0.00202 0.00155 0.00356 1.95288 A10 1.88457 0.00008 -0.00085 -0.00033 -0.00118 1.88339 A11 1.90351 -0.00011 0.00167 -0.00013 0.00153 1.90504 A12 1.89362 -0.00027 -0.00187 0.00060 -0.00126 1.89235 A13 1.90564 0.00003 0.00124 0.00028 0.00152 1.90715 A14 1.89685 -0.00028 -0.00062 -0.00053 -0.00115 1.89570 A15 1.94605 0.00073 0.00238 0.00272 0.00509 1.95114 A16 1.87884 0.00004 -0.00109 -0.00023 -0.00133 1.87751 A17 1.91644 -0.00042 -0.00084 -0.00050 -0.00136 1.91508 A18 1.91866 -0.00013 -0.00116 -0.00182 -0.00298 1.91568 A19 2.02219 -0.00076 -0.00033 -0.00255 -0.00287 2.01932 A20 2.17028 0.00052 0.00040 0.00157 0.00199 2.17227 A21 2.09042 0.00025 0.00002 0.00101 0.00104 2.09146 A22 2.12551 0.00003 -0.00037 0.00020 -0.00018 2.12533 A23 2.12751 0.00017 0.00054 0.00024 0.00079 2.12829 A24 2.03017 -0.00020 -0.00017 -0.00043 -0.00061 2.02956 D1 3.13861 0.00011 0.00275 -0.00113 0.00162 3.14023 D2 -0.00789 0.00005 -0.00524 0.00869 0.00345 -0.00444 D3 0.00208 -0.00002 0.00238 -0.00391 -0.00153 0.00055 D4 3.13876 -0.00008 -0.00561 0.00591 0.00030 3.13906 D5 0.09116 0.00015 -0.01661 0.00030 -0.01630 0.07486 D6 2.15978 -0.00009 -0.01834 -0.00111 -0.01944 2.14034 D7 -2.02930 -0.00010 -0.02069 0.00105 -0.01963 -2.04893 D8 -3.05516 0.00009 -0.02429 0.00975 -0.01454 -3.06969 D9 -0.98654 -0.00015 -0.02601 0.00834 -0.01767 -1.00421 D10 1.10756 -0.00016 -0.02836 0.01050 -0.01786 1.08970 D11 -2.99480 0.00015 0.00993 0.00153 0.01147 -2.98333 D12 -0.94992 0.00006 0.00897 0.00110 0.01008 -0.93984 D13 1.16767 0.00018 0.00862 0.00020 0.00882 1.17650 D14 1.15496 0.00000 0.00639 0.00357 0.00996 1.16492 D15 -3.08334 -0.00009 0.00542 0.00314 0.00856 -3.07477 D16 -0.96575 0.00003 0.00507 0.00224 0.00731 -0.95844 D17 -0.89377 0.00011 0.00753 0.00370 0.01123 -0.88254 D18 1.15112 0.00002 0.00656 0.00327 0.00984 1.16095 D19 -3.01448 0.00014 0.00621 0.00237 0.00858 -3.00590 D20 -1.06730 0.00007 0.02318 0.01440 0.03757 -1.02973 D21 2.04794 0.00024 0.03036 0.01593 0.04630 2.09424 D22 3.10146 -0.00017 0.02063 0.01259 0.03321 3.13467 D23 -0.06649 0.00000 0.02781 0.01413 0.04195 -0.02454 D24 1.03756 0.00011 0.02318 0.01428 0.03744 1.07500 D25 -2.13039 0.00028 0.03036 0.01582 0.04618 -2.08421 D26 -3.11435 -0.00049 -0.00779 -0.00788 -0.01565 -3.13000 D27 0.02530 -0.00025 -0.00900 -0.00232 -0.01131 0.01400 D28 -0.00008 -0.00033 -0.00028 -0.00634 -0.00663 -0.00671 D29 3.13957 -0.00009 -0.00149 -0.00078 -0.00229 3.13729 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.112991 0.001800 NO RMS Displacement 0.029950 0.001200 NO Predicted change in Energy=-2.633243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814511 -1.372082 -0.918339 2 1 0 -3.272097 -1.956997 -1.637906 3 1 0 -4.884892 -1.446567 -0.952547 4 6 0 -3.200334 -0.603965 -0.043382 5 1 0 -3.780134 -0.031615 0.661341 6 6 0 -1.704246 -0.445506 0.073354 7 1 0 -1.205885 -0.996386 -0.715276 8 1 0 -1.448032 0.604680 -0.039159 9 6 0 -1.175364 -0.935319 1.450086 10 1 0 -0.132114 -0.657563 1.552133 11 1 0 -1.728595 -0.426791 2.235115 12 6 0 -1.322455 -2.427876 1.607513 13 1 0 -2.324679 -2.808208 1.529700 14 6 0 -0.320954 -3.257865 1.808084 15 1 0 -0.474273 -4.315982 1.903867 16 1 0 0.694545 -2.915010 1.887268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074297 0.000000 3 H 1.073514 1.825202 0.000000 4 C 1.316346 2.092450 2.091481 0.000000 5 H 2.072058 3.041666 2.413962 1.077212 0.000000 6 C 2.509028 2.769689 3.488712 1.508979 2.196894 7 H 2.643353 2.458302 3.714035 2.140856 3.074510 8 H 3.206364 3.527803 4.105350 2.128710 2.516798 9 C 3.572856 3.869859 4.449115 2.537863 2.867687 10 H 4.491528 4.660941 5.429995 3.458687 3.807016 11 H 3.897293 4.441195 4.600363 2.718263 2.615672 12 C 3.702023 3.815176 4.495312 3.094920 3.560546 13 H 3.205457 3.414072 3.817108 2.846058 3.252978 14 C 4.816068 4.719783 5.633065 4.331506 4.867200 15 H 5.271489 5.092817 5.987170 5.000226 5.552332 16 H 5.530249 5.392485 6.430474 4.923253 5.462565 6 7 8 9 10 6 C 0.000000 7 H 1.083407 0.000000 8 H 1.086828 1.754759 0.000000 9 C 1.554035 2.166439 2.159582 0.000000 10 H 2.168721 2.531586 2.420146 1.084404 0.000000 11 H 2.161978 3.049995 2.512960 1.086709 1.751706 12 C 2.535586 2.730952 3.453069 1.508026 2.134007 13 H 2.843983 3.094239 3.857153 2.198858 3.071338 14 C 3.582199 3.502105 4.427399 2.500480 2.619683 15 H 4.454683 4.291257 5.379263 3.482288 3.691181 16 H 3.891392 3.750466 4.548623 2.758054 2.427292 11 12 13 14 15 11 H 0.000000 12 C 2.136158 0.000000 13 H 2.554226 1.074784 0.000000 14 C 3.190422 1.316099 2.072343 0.000000 15 H 4.099861 2.090977 2.416068 1.073449 0.000000 16 H 3.490536 2.093765 3.042199 1.074736 1.824591 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 2.275941 -0.969266 0.133817 2 1 0 2.045362 -1.402725 1.089359 3 1 0 3.007293 -1.484410 -0.459634 4 6 0 1.694933 0.134803 -0.285980 5 1 0 1.954346 0.538804 -1.250280 6 6 0 0.657888 0.916324 0.482643 7 1 0 0.512065 0.481853 1.464346 8 1 0 1.008736 1.936121 0.617231 9 6 0 -0.704866 0.960143 -0.263015 10 1 0 -1.365510 1.657993 0.239465 11 1 0 -0.537593 1.333536 -1.269758 12 6 0 -1.353181 -0.400006 -0.324867 13 1 0 -0.780261 -1.167655 -0.812347 14 6 0 -2.531579 -0.687250 0.186001 15 1 0 -2.948118 -1.674770 0.126064 16 1 0 -3.131132 0.052768 0.683964 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9866983 1.9330815 1.6620664 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 217.6853085952 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= 9.78D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003534 -0.000496 -0.000339 Ang= 0.41 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=4722941. 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) = -231.692657090 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000064562 -0.000170627 0.000059215 2 1 0.000094334 -0.000062202 -0.000058822 3 1 0.000043100 0.000016667 -0.000080259 4 6 -0.000187407 0.000414442 0.000072298 5 1 0.000033112 -0.000016652 0.000160169 6 6 0.000164527 -0.000213794 0.000282522 7 1 0.000108029 -0.000035765 -0.000123213 8 1 -0.000057269 -0.000089650 -0.000034101 9 6 -0.000150823 0.000201861 -0.000466493 10 1 -0.000059413 0.000031329 0.000025076 11 1 -0.000094710 0.000141031 0.000240863 12 6 0.000129460 -0.000108489 -0.000087921 13 1 -0.000269829 0.000161229 -0.000127544 14 6 0.000190717 -0.000194238 0.000157192 15 1 0.000040443 -0.000027173 0.000033507 16 1 0.000080290 -0.000047968 -0.000052489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466493 RMS 0.000153582 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 0.000427946 RMS 0.000125028 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -3.85D-05 DEPred=-2.63D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.0363D+00 3.4456D-01 Trust test= 1.46D+00 RLast= 1.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00174 0.00269 0.00299 0.01590 0.01906 Eigenvalues --- 0.02838 0.03001 0.03474 0.03686 0.04384 Eigenvalues --- 0.05057 0.05271 0.05385 0.09026 0.09167 Eigenvalues --- 0.12766 0.13350 0.15401 0.15943 0.15998 Eigenvalues --- 0.16053 0.16169 0.16429 0.21019 0.22039 Eigenvalues --- 0.23105 0.23403 0.28715 0.28806 0.32438 Eigenvalues --- 0.36970 0.37036 0.37220 0.37230 0.37232 Eigenvalues --- 0.37236 0.37277 0.37326 0.37630 0.41076 Eigenvalues --- 0.54501 0.69987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.09494240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03488 0.19488 -0.41893 -0.00472 0.19390 Iteration 1 RMS(Cart)= 0.00946606 RMS(Int)= 0.00004867 Iteration 2 RMS(Cart)= 0.00006841 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 0.00012 0.00015 0.00019 0.00035 2.03047 R2 2.02865 -0.00004 -0.00006 -0.00004 -0.00010 2.02855 R3 2.48753 0.00015 -0.00016 0.00050 0.00033 2.48787 R4 2.03564 0.00008 0.00005 0.00005 0.00010 2.03573 R5 2.85156 0.00005 0.00031 -0.00016 0.00015 2.85170 R6 2.04734 0.00016 0.00032 0.00002 0.00035 2.04769 R7 2.05381 -0.00010 -0.00024 0.00008 -0.00016 2.05364 R8 2.93670 -0.00034 -0.00031 -0.00105 -0.00136 2.93534 R9 2.04923 -0.00005 0.00009 -0.00022 -0.00013 2.04910 R10 2.05358 0.00029 0.00052 0.00027 0.00079 2.05437 R11 2.84976 0.00019 0.00019 0.00043 0.00062 2.85038 R12 2.03105 0.00020 0.00033 0.00024 0.00056 2.03161 R13 2.48707 0.00043 0.00043 -0.00015 0.00028 2.48735 R14 2.02853 0.00002 0.00005 0.00003 0.00008 2.02860 R15 2.03096 0.00006 0.00010 0.00000 0.00010 2.03106 A1 2.03120 -0.00001 -0.00001 -0.00006 -0.00007 2.03113 A2 2.12626 -0.00009 -0.00032 -0.00030 -0.00062 2.12564 A3 2.12572 0.00010 0.00033 0.00036 0.00069 2.12641 A4 2.08720 0.00025 0.00020 0.00112 0.00133 2.08853 A5 2.18375 -0.00032 -0.00055 -0.00092 -0.00146 2.18229 A6 2.01223 0.00008 0.00030 -0.00020 0.00011 2.01234 A7 1.92448 0.00009 0.00028 0.00020 0.00048 1.92496 A8 1.90413 -0.00003 -0.00048 -0.00001 -0.00049 1.90364 A9 1.95288 -0.00012 0.00032 -0.00091 -0.00059 1.95229 A10 1.88339 -0.00004 -0.00038 -0.00019 -0.00058 1.88282 A11 1.90504 0.00002 0.00063 0.00011 0.00074 1.90578 A12 1.89235 0.00008 -0.00041 0.00083 0.00042 1.89278 A13 1.90715 0.00006 0.00072 -0.00016 0.00056 1.90771 A14 1.89570 0.00005 -0.00001 0.00037 0.00037 1.89607 A15 1.95114 -0.00016 0.00043 -0.00067 -0.00024 1.95090 A16 1.87751 -0.00005 -0.00042 -0.00025 -0.00067 1.87684 A17 1.91508 0.00005 0.00006 0.00007 0.00013 1.91521 A18 1.91568 0.00005 -0.00081 0.00066 -0.00015 1.91553 A19 2.01932 -0.00037 -0.00097 -0.00126 -0.00223 2.01709 A20 2.17227 0.00021 0.00047 0.00065 0.00112 2.17339 A21 2.09146 0.00016 0.00053 0.00057 0.00110 2.09256 A22 2.12533 0.00002 -0.00012 0.00018 0.00007 2.12540 A23 2.12829 0.00005 0.00034 -0.00010 0.00024 2.12853 A24 2.02956 -0.00007 -0.00023 -0.00008 -0.00031 2.02925 D1 3.14023 0.00005 0.00068 0.00221 0.00288 -3.14007 D2 -0.00444 -0.00002 -0.00274 0.00135 -0.00139 -0.00583 D3 0.00055 0.00009 0.00068 0.00278 0.00346 0.00400 D4 3.13906 0.00002 -0.00274 0.00192 -0.00082 3.13824 D5 0.07486 0.00005 0.00268 -0.00239 0.00029 0.07515 D6 2.14034 0.00004 0.00209 -0.00252 -0.00042 2.13992 D7 -2.04893 0.00004 0.00147 -0.00206 -0.00059 -2.04952 D8 -3.06969 -0.00002 -0.00060 -0.00322 -0.00382 -3.07351 D9 -1.00421 -0.00003 -0.00119 -0.00334 -0.00453 -1.00874 D10 1.08970 -0.00003 -0.00181 -0.00288 -0.00469 1.08500 D11 -2.98333 0.00005 0.00199 0.00628 0.00826 -2.97506 D12 -0.93984 0.00005 0.00189 0.00609 0.00798 -0.93186 D13 1.17650 0.00005 0.00115 0.00674 0.00788 1.18438 D14 1.16492 0.00000 0.00099 0.00655 0.00754 1.17246 D15 -3.07477 0.00000 0.00089 0.00637 0.00725 -3.06753 D16 -0.95844 0.00000 0.00015 0.00701 0.00715 -0.95128 D17 -0.88254 -0.00001 0.00132 0.00625 0.00757 -0.87497 D18 1.16095 -0.00001 0.00122 0.00607 0.00729 1.16824 D19 -3.00590 -0.00001 0.00048 0.00671 0.00719 -2.99870 D20 -1.02973 0.00002 0.00986 0.00508 0.01494 -1.01480 D21 2.09424 0.00004 0.01221 0.00241 0.01463 2.10887 D22 3.13467 0.00002 0.00863 0.00568 0.01430 -3.13421 D23 -0.02454 0.00003 0.01098 0.00301 0.01399 -0.01055 D24 1.07500 0.00002 0.00959 0.00555 0.01514 1.09014 D25 -2.08421 0.00003 0.01194 0.00289 0.01483 -2.06938 D26 -3.13000 -0.00003 -0.00286 0.00288 0.00003 -3.12998 D27 0.01400 -0.00006 -0.00428 0.00238 -0.00189 0.01211 D28 -0.00671 -0.00002 -0.00042 0.00009 -0.00033 -0.00704 D29 3.13729 -0.00005 -0.00184 -0.00040 -0.00224 3.13505 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.043317 0.001800 NO RMS Displacement 0.009454 0.001200 NO Predicted change in Energy=-4.049214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819058 -1.367530 -0.916546 2 1 0 -3.278299 -1.952939 -1.637228 3 1 0 -4.889535 -1.440393 -0.949593 4 6 0 -3.201891 -0.600550 -0.042431 5 1 0 -3.778140 -0.029014 0.665933 6 6 0 -1.704930 -0.447192 0.070887 7 1 0 -1.209712 -0.999785 -0.718775 8 1 0 -1.445851 0.602043 -0.043090 9 6 0 -1.175844 -0.937512 1.446549 10 1 0 -0.133754 -0.656464 1.550676 11 1 0 -1.731463 -0.432278 2.232598 12 6 0 -1.318360 -2.431167 1.600877 13 1 0 -2.318529 -2.814060 1.506777 14 6 0 -0.316999 -3.257815 1.816365 15 1 0 -0.467917 -4.316599 1.909007 16 1 0 0.696264 -2.911796 1.909843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074480 0.000000 3 H 1.073462 1.825274 0.000000 4 C 1.316522 2.092408 2.091990 0.000000 5 H 2.073050 3.042347 2.416011 1.077263 0.000000 6 C 2.508303 2.767747 3.488486 1.509056 2.197078 7 H 2.642544 2.455832 3.713288 2.141403 3.075164 8 H 3.205348 3.525206 4.105150 2.128358 2.518039 9 C 3.571514 3.867956 4.448132 2.536823 2.864729 10 H 4.491577 4.661732 5.429856 3.457540 3.802370 11 H 3.892282 4.436289 4.595220 2.714080 2.608821 12 C 3.704353 3.815152 4.498868 3.098275 3.563001 13 H 3.196331 3.398155 3.811926 2.842534 3.254837 14 C 4.827671 4.732791 5.644611 4.340367 4.871155 15 H 5.283077 5.104989 5.999571 5.009166 5.557535 16 H 5.546294 5.412788 6.445351 4.934455 5.466081 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.086741 1.754470 0.000000 9 C 1.553316 2.166484 2.159203 0.000000 10 H 2.168447 2.534949 2.417753 1.084335 0.000000 11 H 2.161925 3.050392 2.515979 1.087128 1.751558 12 C 2.535047 2.727902 3.452426 1.508354 2.134334 13 H 2.835551 3.078012 3.851418 2.197906 3.070894 14 C 3.587848 3.510353 4.430619 2.501637 2.621297 15 H 4.458833 4.296133 5.381456 3.483282 3.692784 16 H 3.901508 3.768046 4.555181 2.759933 2.429908 11 12 13 14 15 11 H 0.000000 12 C 2.136652 0.000000 13 H 2.558193 1.075082 0.000000 14 C 3.187102 1.316248 2.073376 0.000000 15 H 4.097463 2.091184 2.417473 1.073490 0.000000 16 H 3.485117 2.094081 3.043188 1.074788 1.824497 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 2.279530 -0.967532 0.132625 2 1 0 2.049706 -1.400176 1.088922 3 1 0 3.011178 -1.482639 -0.460398 4 6 0 1.697159 0.135952 -0.287374 5 1 0 1.952485 0.539205 -1.253133 6 6 0 0.659007 0.914742 0.482677 7 1 0 0.514369 0.479420 1.464380 8 1 0 1.008614 1.934742 0.618258 9 6 0 -0.703006 0.956976 -0.262928 10 1 0 -1.362582 1.659028 0.234932 11 1 0 -0.535293 1.324405 -1.272242 12 6 0 -1.353791 -0.402689 -0.316998 13 1 0 -0.774264 -1.176125 -0.787897 14 6 0 -2.539479 -0.682603 0.181299 15 1 0 -2.956598 -1.670260 0.127212 16 1 0 -3.144139 0.063323 0.664157 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0214947 1.9272306 1.6582883 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 217.6468050028 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= 9.80D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000687 0.000107 0.000189 Ang= 0.08 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=4722955. 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) = -231.692660560 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000005218 -0.000005239 0.000072873 2 1 0.000003234 0.000037946 -0.000009106 3 1 0.000007354 0.000007820 -0.000021274 4 6 -0.000108849 -0.000177584 0.000006047 5 1 0.000005591 0.000066730 -0.000051668 6 6 0.000054104 0.000055937 0.000063130 7 1 0.000014590 0.000002750 -0.000025780 8 1 -0.000009637 -0.000010623 0.000001855 9 6 0.000045050 0.000056405 -0.000031902 10 1 0.000018730 0.000004355 0.000032112 11 1 -0.000008737 -0.000001050 0.000024538 12 6 -0.000071319 -0.000031789 -0.000131372 13 1 -0.000038904 0.000049207 0.000034017 14 6 0.000064557 -0.000057473 -0.000039283 15 1 0.000002580 0.000011955 0.000053302 16 1 0.000016439 -0.000009347 0.000022512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177584 RMS 0.000049750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104018 RMS 0.000032896 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -3.47D-06 DEPred=-4.05D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 4.0363D+00 1.3116D-01 Trust test= 8.57D-01 RLast= 4.37D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00275 0.00345 0.01618 0.01972 Eigenvalues --- 0.02775 0.02988 0.03780 0.03872 0.04403 Eigenvalues --- 0.05203 0.05278 0.05405 0.09024 0.09123 Eigenvalues --- 0.12769 0.13399 0.15168 0.15406 0.15936 Eigenvalues --- 0.15999 0.16059 0.16172 0.20570 0.21627 Eigenvalues --- 0.22749 0.23347 0.28015 0.28903 0.31672 Eigenvalues --- 0.36929 0.36992 0.37157 0.37229 0.37231 Eigenvalues --- 0.37236 0.37260 0.37330 0.37690 0.39312 Eigenvalues --- 0.54723 0.68781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.49942015D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70535 0.40292 -0.16172 -0.03686 0.09031 Iteration 1 RMS(Cart)= 0.00261028 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00001 0.00000 -0.00005 -0.00005 2.03042 R2 2.02855 -0.00001 -0.00001 -0.00001 -0.00002 2.02853 R3 2.48787 -0.00006 -0.00020 0.00016 -0.00005 2.48782 R4 2.03573 0.00000 -0.00005 0.00003 -0.00002 2.03571 R5 2.85170 0.00009 0.00020 0.00020 0.00040 2.85210 R6 2.04769 0.00002 0.00004 0.00002 0.00006 2.04775 R7 2.05364 -0.00001 -0.00005 -0.00002 -0.00006 2.05358 R8 2.93534 -0.00003 0.00024 -0.00021 0.00003 2.93537 R9 2.04910 0.00002 0.00005 0.00000 0.00005 2.04915 R10 2.05437 0.00002 0.00008 -0.00001 0.00007 2.05444 R11 2.85038 0.00003 -0.00002 0.00017 0.00014 2.85052 R12 2.03161 0.00002 0.00000 -0.00003 -0.00003 2.03158 R13 2.48735 0.00010 0.00006 0.00014 0.00020 2.48754 R14 2.02860 -0.00001 0.00003 -0.00004 -0.00001 2.02859 R15 2.03106 0.00001 0.00002 0.00002 0.00004 2.03109 A1 2.03113 0.00000 0.00002 -0.00003 -0.00002 2.03111 A2 2.12564 -0.00003 -0.00013 -0.00001 -0.00015 2.12550 A3 2.12641 0.00002 0.00012 0.00004 0.00016 2.12657 A4 2.08853 0.00001 -0.00006 0.00012 0.00005 2.08858 A5 2.18229 0.00000 -0.00003 0.00002 -0.00001 2.18228 A6 2.01234 -0.00001 0.00010 -0.00014 -0.00004 2.01231 A7 1.92496 -0.00001 -0.00027 0.00007 -0.00020 1.92475 A8 1.90364 0.00001 0.00017 -0.00018 -0.00001 1.90363 A9 1.95229 0.00000 0.00021 0.00007 0.00029 1.95258 A10 1.88282 0.00000 0.00003 -0.00006 -0.00003 1.88279 A11 1.90578 0.00000 -0.00009 -0.00007 -0.00016 1.90563 A12 1.89278 0.00002 -0.00006 0.00016 0.00010 1.89288 A13 1.90771 0.00005 0.00013 0.00015 0.00028 1.90799 A14 1.89607 0.00003 -0.00007 0.00002 -0.00006 1.89602 A15 1.95090 -0.00009 0.00020 -0.00008 0.00012 1.95102 A16 1.87684 -0.00002 0.00007 -0.00011 -0.00004 1.87680 A17 1.91521 0.00004 0.00006 0.00013 0.00019 1.91539 A18 1.91553 0.00000 -0.00039 -0.00011 -0.00050 1.91503 A19 2.01709 -0.00007 -0.00013 -0.00025 -0.00039 2.01670 A20 2.17339 0.00003 0.00006 0.00009 0.00015 2.17354 A21 2.09256 0.00004 0.00010 0.00017 0.00027 2.09283 A22 2.12540 0.00000 -0.00002 0.00003 0.00000 2.12540 A23 2.12853 0.00002 0.00009 0.00002 0.00011 2.12864 A24 2.02925 -0.00002 -0.00006 -0.00005 -0.00011 2.02914 D1 -3.14007 -0.00005 -0.00060 -0.00111 -0.00171 3.14140 D2 -0.00583 -0.00001 0.00023 -0.00070 -0.00048 -0.00631 D3 0.00400 0.00000 -0.00118 0.00098 -0.00020 0.00381 D4 3.13824 0.00004 -0.00035 0.00138 0.00104 3.13928 D5 0.07515 -0.00001 0.00425 -0.00089 0.00336 0.07851 D6 2.13992 -0.00001 0.00423 -0.00103 0.00320 2.14312 D7 -2.04952 0.00001 0.00441 -0.00090 0.00351 -2.04602 D8 -3.07351 0.00003 0.00504 -0.00050 0.00454 -3.06897 D9 -1.00874 0.00002 0.00503 -0.00064 0.00439 -1.00436 D10 1.08500 0.00005 0.00520 -0.00051 0.00469 1.08970 D11 -2.97506 -0.00002 -0.00229 -0.00055 -0.00284 -2.97790 D12 -0.93186 -0.00001 -0.00217 -0.00059 -0.00277 -0.93463 D13 1.18438 -0.00004 -0.00258 -0.00077 -0.00334 1.18104 D14 1.17246 -0.00001 -0.00202 -0.00064 -0.00266 1.16979 D15 -3.06753 0.00001 -0.00191 -0.00068 -0.00259 -3.07012 D16 -0.95128 -0.00003 -0.00231 -0.00085 -0.00317 -0.95445 D17 -0.87497 -0.00001 -0.00198 -0.00062 -0.00260 -0.87756 D18 1.16824 0.00001 -0.00186 -0.00066 -0.00253 1.16571 D19 -2.99870 -0.00003 -0.00227 -0.00084 -0.00310 -3.00181 D20 -1.01480 -0.00001 -0.00071 -0.00016 -0.00087 -1.01566 D21 2.10887 0.00003 0.00044 0.00058 0.00101 2.10988 D22 -3.13421 -0.00003 -0.00105 -0.00038 -0.00143 -3.13563 D23 -0.01055 0.00001 0.00010 0.00036 0.00045 -0.01009 D24 1.09014 -0.00003 -0.00093 -0.00026 -0.00119 1.08895 D25 -2.06938 0.00001 0.00022 0.00047 0.00069 -2.06869 D26 -3.12998 -0.00007 -0.00182 -0.00025 -0.00207 -3.13205 D27 0.01211 0.00000 -0.00099 -0.00010 -0.00110 0.01101 D28 -0.00704 -0.00002 -0.00064 0.00051 -0.00012 -0.00716 D29 3.13505 0.00004 0.00019 0.00066 0.00085 3.13590 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007464 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-7.485957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817682 -1.370126 -0.915314 2 1 0 -3.275698 -1.955642 -1.634949 3 1 0 -4.888053 -1.443888 -0.949456 4 6 0 -3.201959 -0.600815 -0.042265 5 1 0 -3.779290 -0.027943 0.664120 6 6 0 -1.705050 -0.445220 0.071462 7 1 0 -1.209052 -0.995835 -0.719139 8 1 0 -1.447639 0.604558 -0.040966 9 6 0 -1.174864 -0.936991 1.446200 10 1 0 -0.132406 -0.656968 1.549683 11 1 0 -1.729335 -0.431913 2.233209 12 6 0 -1.318974 -2.430621 1.600026 13 1 0 -2.319957 -2.811788 1.507768 14 6 0 -0.318504 -3.258653 1.814978 15 1 0 -0.470939 -4.317082 1.909115 16 1 0 0.695386 -2.914125 1.907379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074453 0.000000 3 H 1.073452 1.825234 0.000000 4 C 1.316498 2.092279 2.092051 0.000000 5 H 2.073051 3.042260 2.416172 1.077253 0.000000 6 C 2.508465 2.767697 3.488714 1.509266 2.197234 7 H 2.642637 2.455802 3.713333 2.141466 3.075117 8 H 3.206394 3.526642 4.105841 2.128512 2.516704 9 C 3.570552 3.865829 4.447908 2.537254 2.867238 10 H 4.490665 4.659262 5.429652 3.458267 3.805215 11 H 3.892896 4.435723 4.596842 2.715683 2.612958 12 C 3.700693 3.810437 4.495756 3.096925 3.563978 13 H 3.192632 3.394569 3.808440 2.840587 3.254411 14 C 4.823409 4.727032 5.640589 4.339098 4.872268 15 H 5.278508 5.099359 5.994795 5.007694 5.558049 16 H 5.542501 5.407059 6.441886 4.933743 5.467949 6 7 8 9 10 6 C 0.000000 7 H 1.083623 0.000000 8 H 1.086708 1.754451 0.000000 9 C 1.553332 2.166408 2.159269 0.000000 10 H 2.168682 2.534078 2.418978 1.084362 0.000000 11 H 2.161925 3.050420 2.515055 1.087164 1.751582 12 C 2.535228 2.729326 3.452785 1.508430 2.134555 13 H 2.835795 3.080732 3.851096 2.197702 3.070894 14 C 3.588560 3.512146 4.432141 2.501892 2.621790 15 H 4.459968 4.299211 5.383243 3.483506 3.693269 16 H 3.902330 3.768995 4.557383 2.760359 2.430627 11 12 13 14 15 11 H 0.000000 12 C 2.136388 0.000000 13 H 2.557128 1.075066 0.000000 14 C 3.186820 1.316352 2.073615 0.000000 15 H 4.096723 2.091276 2.417821 1.073485 0.000000 16 H 3.485228 2.094252 3.043429 1.074808 1.824447 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 2.276454 -0.969547 0.133011 2 1 0 2.044915 -1.401416 1.089217 3 1 0 3.008180 -1.485874 -0.458836 4 6 0 1.697062 0.135317 -0.287403 5 1 0 1.955067 0.538765 -1.252358 6 6 0 0.659824 0.916510 0.481854 7 1 0 0.515823 0.483241 1.464596 8 1 0 1.010212 1.936516 0.615085 9 6 0 -0.702982 0.958010 -0.262376 10 1 0 -1.362779 1.659409 0.236168 11 1 0 -0.536466 1.325804 -1.271795 12 6 0 -1.352712 -0.402224 -0.316906 13 1 0 -0.773039 -1.174318 -0.789788 14 6 0 -2.538222 -0.683475 0.181337 15 1 0 -2.955224 -1.671061 0.125182 16 1 0 -3.143234 0.061391 0.665429 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0089026 1.9296066 1.6591845 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 217.6540285476 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= 9.80D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000022 0.000141 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661182 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 0.000021575 0.000068545 -0.000020270 2 1 0.000008266 -0.000022728 0.000009235 3 1 0.000002671 -0.000014012 0.000015837 4 6 -0.000012734 -0.000032573 0.000023558 5 1 0.000000753 0.000008423 0.000002371 6 6 0.000021214 -0.000039147 0.000004092 7 1 0.000002876 0.000001254 -0.000009075 8 1 -0.000007329 -0.000000989 -0.000000105 9 6 -0.000024381 0.000025739 -0.000022718 10 1 -0.000002689 0.000005134 -0.000003980 11 1 0.000001760 -0.000000450 0.000010472 12 6 0.000039633 -0.000037951 0.000013591 13 1 -0.000010056 -0.000001461 -0.000004143 14 6 -0.000037318 0.000035320 -0.000019235 15 1 -0.000001452 0.000002382 -0.000004508 16 1 -0.000002790 0.000002513 0.000004879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068545 RMS 0.000019910 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 0.000059962 RMS 0.000015147 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -6.22D-07 DEPred=-7.49D-07 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.37D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00192 0.00270 0.00362 0.01735 0.01993 Eigenvalues --- 0.02987 0.03117 0.03824 0.04150 0.04421 Eigenvalues --- 0.05224 0.05353 0.05426 0.09021 0.09077 Eigenvalues --- 0.12771 0.13299 0.14906 0.15523 0.15946 Eigenvalues --- 0.16000 0.16062 0.16184 0.20884 0.21678 Eigenvalues --- 0.22882 0.23296 0.27762 0.28933 0.32192 Eigenvalues --- 0.36960 0.37009 0.37169 0.37227 0.37231 Eigenvalues --- 0.37237 0.37283 0.37338 0.37711 0.38761 Eigenvalues --- 0.54939 0.70897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.27288841D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78344 0.19700 0.03286 -0.05272 0.03942 Iteration 1 RMS(Cart)= 0.00057526 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 0.00001 0.00003 0.00000 0.00003 2.03045 R2 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R3 2.48782 -0.00004 0.00001 -0.00007 -0.00006 2.48776 R4 2.03571 0.00001 -0.00001 0.00001 0.00001 2.03572 R5 2.85210 -0.00002 -0.00006 0.00002 -0.00004 2.85206 R6 2.04775 0.00001 -0.00002 0.00003 0.00002 2.04777 R7 2.05358 0.00000 0.00000 -0.00002 -0.00001 2.05357 R8 2.93537 -0.00005 0.00001 -0.00011 -0.00010 2.93527 R9 2.04915 0.00000 -0.00001 0.00002 0.00000 2.04915 R10 2.05444 0.00001 -0.00001 0.00002 0.00001 2.05445 R11 2.85052 0.00000 -0.00002 0.00003 0.00002 2.85053 R12 2.03158 0.00001 0.00001 0.00002 0.00003 2.03161 R13 2.48754 -0.00006 -0.00006 -0.00001 -0.00007 2.48747 R14 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 -0.00001 0.00001 0.00000 2.03109 A1 2.03111 0.00000 0.00001 0.00001 0.00002 2.03113 A2 2.12550 0.00000 -0.00002 -0.00001 -0.00003 2.12546 A3 2.12657 0.00000 0.00002 0.00000 0.00002 2.12659 A4 2.08858 0.00002 0.00006 0.00003 0.00009 2.08867 A5 2.18228 -0.00003 -0.00011 -0.00002 -0.00013 2.18215 A6 2.01231 0.00001 0.00005 -0.00001 0.00004 2.01235 A7 1.92475 0.00001 0.00001 0.00007 0.00008 1.92483 A8 1.90363 0.00000 0.00007 -0.00012 -0.00004 1.90359 A9 1.95258 -0.00004 -0.00012 -0.00002 -0.00014 1.95244 A10 1.88279 -0.00001 0.00003 -0.00003 -0.00001 1.88278 A11 1.90563 0.00001 -0.00002 0.00010 0.00008 1.90571 A12 1.89288 0.00001 0.00004 0.00000 0.00004 1.89292 A13 1.90799 0.00000 -0.00007 0.00008 0.00001 1.90799 A14 1.89602 0.00002 0.00003 0.00009 0.00012 1.89614 A15 1.95102 -0.00004 -0.00011 -0.00010 -0.00021 1.95081 A16 1.87680 -0.00001 0.00004 -0.00004 -0.00001 1.87679 A17 1.91539 0.00002 -0.00001 0.00006 0.00005 1.91544 A18 1.91503 0.00001 0.00012 -0.00008 0.00005 1.91508 A19 2.01670 0.00000 0.00001 -0.00005 -0.00004 2.01666 A20 2.17354 -0.00001 -0.00001 -0.00001 -0.00001 2.17353 A21 2.09283 0.00001 -0.00001 0.00006 0.00005 2.09288 A22 2.12540 0.00000 0.00001 -0.00001 0.00000 2.12540 A23 2.12864 0.00000 -0.00002 0.00002 0.00000 2.12864 A24 2.02914 0.00000 0.00001 -0.00001 0.00000 2.02915 D1 3.14140 0.00002 0.00046 -0.00017 0.00029 -3.14149 D2 -0.00631 0.00002 0.00026 0.00033 0.00059 -0.00572 D3 0.00381 -0.00002 -0.00005 -0.00065 -0.00071 0.00310 D4 3.13928 -0.00002 -0.00026 -0.00015 -0.00041 3.13887 D5 0.07851 0.00000 0.00068 -0.00031 0.00037 0.07888 D6 2.14312 0.00000 0.00076 -0.00038 0.00038 2.14350 D7 -2.04602 0.00000 0.00079 -0.00047 0.00031 -2.04570 D8 -3.06897 0.00000 0.00048 0.00017 0.00066 -3.06831 D9 -1.00436 0.00001 0.00057 0.00010 0.00067 -1.00369 D10 1.08970 0.00000 0.00059 0.00001 0.00060 1.09030 D11 -2.97790 0.00000 0.00026 -0.00003 0.00023 -2.97767 D12 -0.93463 0.00001 0.00028 0.00001 0.00029 -0.93433 D13 1.18104 0.00000 0.00039 -0.00009 0.00030 1.18134 D14 1.16979 0.00000 0.00034 -0.00017 0.00017 1.16997 D15 -3.07012 0.00001 0.00037 -0.00013 0.00024 -3.06988 D16 -0.95445 0.00000 0.00047 -0.00023 0.00024 -0.95421 D17 -0.87756 -0.00001 0.00030 -0.00019 0.00011 -0.87745 D18 1.16571 0.00000 0.00032 -0.00015 0.00018 1.16589 D19 -3.00181 -0.00001 0.00043 -0.00025 0.00018 -3.00163 D20 -1.01566 0.00000 -0.00058 0.00029 -0.00029 -1.01595 D21 2.10988 -0.00001 -0.00077 0.00015 -0.00062 2.10926 D22 -3.13563 0.00001 -0.00042 0.00023 -0.00019 -3.13583 D23 -0.01009 0.00000 -0.00061 0.00008 -0.00052 -0.01062 D24 1.08895 0.00000 -0.00053 0.00029 -0.00024 1.08871 D25 -2.06869 0.00000 -0.00072 0.00015 -0.00057 -2.06926 D26 -3.13205 0.00001 0.00017 0.00012 0.00029 -3.13176 D27 0.01101 0.00001 0.00036 -0.00002 0.00033 0.01134 D28 -0.00716 0.00000 -0.00003 -0.00003 -0.00006 -0.00722 D29 3.13590 0.00000 0.00016 -0.00017 -0.00001 3.13589 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001955 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-5.262563D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817398 -1.370328 -0.915007 2 1 0 -3.275263 -1.956624 -1.633914 3 1 0 -4.887751 -1.444341 -0.949075 4 6 0 -3.201800 -0.600652 -0.042239 5 1 0 -3.779153 -0.027158 0.663629 6 6 0 -1.704897 -0.445213 0.071530 7 1 0 -1.208851 -0.995954 -0.718964 8 1 0 -1.447415 0.604529 -0.041002 9 6 0 -1.175057 -0.936844 1.446391 10 1 0 -0.132634 -0.656781 1.550123 11 1 0 -1.729719 -0.431835 2.233319 12 6 0 -1.319196 -2.430505 1.599967 13 1 0 -2.320212 -2.811606 1.507624 14 6 0 -0.318717 -3.258593 1.814435 15 1 0 -0.471132 -4.317059 1.908151 16 1 0 0.695177 -2.914089 1.906885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825255 0.000000 4 C 1.316468 2.092244 2.092031 0.000000 5 H 2.073080 3.042277 2.416239 1.077257 0.000000 6 C 2.508337 2.767481 3.488618 1.509246 2.197246 7 H 2.642556 2.455621 3.713261 2.141510 3.075155 8 H 3.206364 3.526742 4.105896 2.128458 2.516454 9 C 3.570165 3.865113 4.447461 2.537072 2.867326 10 H 4.490379 4.658734 5.429308 3.458113 3.805180 11 H 3.892446 4.434995 4.596299 2.715453 2.613019 12 C 3.700011 3.809035 4.494966 3.096676 3.564294 13 H 3.191863 3.392990 3.807498 2.840351 3.254840 14 C 4.822465 4.725188 5.639554 4.338670 4.872488 15 H 5.277399 5.097160 5.993561 5.007220 5.558335 16 H 5.541625 5.405404 6.440944 4.933306 5.468060 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086701 1.754450 0.000000 9 C 1.553279 2.166426 2.159248 0.000000 10 H 2.168642 2.534174 2.418932 1.084363 0.000000 11 H 2.161973 3.050493 2.515211 1.087170 1.751582 12 C 2.535009 2.729021 3.452630 1.508438 2.134599 13 H 2.835630 3.080489 3.850974 2.197695 3.070925 14 C 3.588080 3.511408 4.431740 2.501858 2.621815 15 H 4.459433 4.298337 5.382783 3.483473 3.693291 16 H 3.901824 3.768242 4.556933 2.760313 2.430636 11 12 13 14 15 11 H 0.000000 12 C 2.136433 0.000000 13 H 2.557074 1.075081 0.000000 14 C 3.186997 1.316315 2.073623 0.000000 15 H 4.096918 2.091238 2.417832 1.073481 0.000000 16 H 3.485436 2.094219 3.043433 1.074808 1.824446 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 2.275911 -0.969735 0.132922 2 1 0 2.043425 -1.402260 1.088616 3 1 0 3.007480 -1.486196 -0.458998 4 6 0 1.697018 0.135461 -0.287212 5 1 0 1.955690 0.539517 -1.251737 6 6 0 0.659688 0.916439 0.482102 7 1 0 0.515450 0.482925 1.464711 8 1 0 1.010120 1.936379 0.615671 9 6 0 -0.702834 0.958159 -0.262523 10 1 0 -1.362721 1.659573 0.235886 11 1 0 -0.536086 1.325972 -1.271903 12 6 0 -1.352494 -0.402114 -0.317155 13 1 0 -0.772735 -1.174126 -0.790100 14 6 0 -2.537809 -0.683525 0.181362 15 1 0 -2.954659 -1.671180 0.125355 16 1 0 -3.142849 0.061278 0.665519 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075417 1.9301989 1.6595817 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 217.6637444000 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= 9.80D-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_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000026 0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661222 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000003151 -0.000022586 0.000009438 2 1 -0.000001393 0.000003197 -0.000003088 3 1 -0.000000966 0.000006826 -0.000006153 4 6 0.000003169 0.000014687 -0.000011340 5 1 0.000003057 -0.000004480 0.000005353 6 6 0.000006240 -0.000000852 0.000012745 7 1 -0.000003401 -0.000000783 0.000002445 8 1 -0.000000539 0.000004141 -0.000002205 9 6 -0.000003932 0.000005301 -0.000005016 10 1 -0.000000822 -0.000002496 -0.000000433 11 1 0.000000142 0.000000529 -0.000001462 12 6 0.000007127 -0.000008144 -0.000002208 13 1 0.000002728 0.000000035 0.000002952 14 6 -0.000005875 0.000004974 -0.000001394 15 1 -0.000000171 -0.000001294 -0.000000492 16 1 -0.000002213 0.000000944 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022586 RMS 0.000005876 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 0.000009791 RMS 0.000002961 Search for a local minimum. Step number 16 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 7 8 9 10 11 12 13 14 15 16 DE= -4.00D-08 DEPred=-5.26D-08 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.16D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00189 0.00272 0.00356 0.01730 0.02341 Eigenvalues --- 0.02991 0.03083 0.03941 0.04445 0.04804 Eigenvalues --- 0.05120 0.05291 0.05395 0.09005 0.09045 Eigenvalues --- 0.12745 0.13262 0.14973 0.15492 0.15941 Eigenvalues --- 0.16000 0.16061 0.16193 0.21155 0.21661 Eigenvalues --- 0.22635 0.23160 0.27311 0.28912 0.31348 Eigenvalues --- 0.36962 0.37016 0.37176 0.37231 0.37231 Eigenvalues --- 0.37239 0.37273 0.37340 0.37700 0.38883 Eigenvalues --- 0.55849 0.70193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.64911875D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.79587 0.19753 0.01557 -0.01534 0.00636 Iteration 1 RMS(Cart)= 0.00005741 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48776 0.00001 0.00002 -0.00001 0.00001 2.48777 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85206 0.00000 0.00000 0.00000 0.00000 2.85206 R6 2.04777 0.00000 -0.00001 0.00000 -0.00001 2.04776 R7 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R8 2.93527 -0.00001 0.00001 -0.00004 -0.00002 2.93525 R9 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R10 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R11 2.85053 0.00000 0.00000 0.00001 0.00001 2.85054 R12 2.03161 0.00000 0.00000 0.00000 -0.00001 2.03160 R13 2.48747 -0.00001 0.00001 -0.00002 -0.00002 2.48746 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A2 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A3 2.12659 0.00000 0.00000 0.00000 -0.00001 2.12658 A4 2.08867 0.00000 0.00000 0.00001 0.00000 2.08868 A5 2.18215 0.00001 0.00000 0.00002 0.00002 2.18218 A6 2.01235 -0.00001 0.00000 -0.00003 -0.00003 2.01232 A7 1.92483 0.00000 0.00000 -0.00003 -0.00003 1.92480 A8 1.90359 0.00000 0.00001 -0.00002 0.00000 1.90359 A9 1.95244 0.00000 0.00000 0.00000 0.00000 1.95244 A10 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.90571 0.00000 -0.00002 0.00001 -0.00001 1.90570 A12 1.89292 0.00000 0.00000 0.00002 0.00003 1.89295 A13 1.90799 0.00000 -0.00001 0.00000 -0.00001 1.90799 A14 1.89614 0.00000 -0.00001 0.00002 0.00001 1.89614 A15 1.95081 0.00000 0.00001 -0.00001 0.00000 1.95081 A16 1.87679 0.00000 0.00000 0.00000 0.00001 1.87680 A17 1.91544 0.00000 0.00000 -0.00002 -0.00002 1.91542 A18 1.91508 0.00000 0.00001 0.00001 0.00002 1.91510 A19 2.01666 0.00000 0.00001 0.00000 0.00001 2.01667 A20 2.17353 0.00000 0.00000 0.00000 0.00000 2.17352 A21 2.09288 0.00000 -0.00001 0.00000 -0.00001 2.09287 A22 2.12540 0.00000 0.00000 0.00000 0.00001 2.12540 A23 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A24 2.02915 0.00000 0.00000 0.00000 0.00001 2.02915 D1 -3.14149 0.00000 -0.00003 0.00005 0.00002 -3.14148 D2 -0.00572 -0.00001 -0.00015 0.00000 -0.00015 -0.00587 D3 0.00310 0.00001 0.00019 0.00009 0.00027 0.00337 D4 3.13887 0.00001 0.00007 0.00004 0.00011 3.13898 D5 0.07888 0.00000 0.00001 0.00005 0.00006 0.07894 D6 2.14350 0.00000 0.00002 0.00004 0.00006 2.14356 D7 -2.04570 0.00000 0.00003 0.00006 0.00009 -2.04561 D8 -3.06831 0.00000 -0.00011 0.00001 -0.00010 -3.06841 D9 -1.00369 0.00000 -0.00009 -0.00001 -0.00010 -1.00379 D10 1.09030 0.00000 -0.00008 0.00001 -0.00007 1.09023 D11 -2.97767 0.00000 -0.00003 0.00003 0.00000 -2.97767 D12 -0.93433 0.00000 -0.00003 0.00005 0.00001 -0.93432 D13 1.18134 0.00000 -0.00002 0.00006 0.00004 1.18137 D14 1.16997 0.00000 -0.00001 0.00006 0.00004 1.17001 D15 -3.06988 0.00000 -0.00002 0.00007 0.00005 -3.06982 D16 -0.95421 0.00000 -0.00001 0.00009 0.00008 -0.95413 D17 -0.87745 0.00000 -0.00001 0.00003 0.00002 -0.87743 D18 1.16589 0.00000 -0.00002 0.00005 0.00003 1.16592 D19 -3.00163 0.00000 -0.00001 0.00006 0.00005 -3.00158 D20 -1.01595 0.00000 -0.00004 -0.00010 -0.00014 -1.01609 D21 2.10926 0.00000 -0.00004 -0.00006 -0.00011 2.10915 D22 -3.13583 0.00000 -0.00003 -0.00008 -0.00011 -3.13594 D23 -0.01062 0.00000 -0.00004 -0.00005 -0.00008 -0.01070 D24 1.08871 0.00000 -0.00005 -0.00008 -0.00012 1.08859 D25 -2.06926 0.00000 -0.00005 -0.00004 -0.00009 -2.06936 D26 -3.13176 0.00000 0.00005 -0.00006 -0.00001 -3.13177 D27 0.01134 0.00000 -0.00001 0.00003 0.00003 0.01137 D28 -0.00722 0.00000 0.00005 -0.00003 0.00002 -0.00720 D29 3.13589 0.00000 -0.00001 0.00007 0.00006 3.13594 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.411300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -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) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.78 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8445 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6721 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0281 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.299 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2847 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0676 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8665 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8754 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1889 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4564 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.32 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6407 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7732 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5321 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7468 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7259 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5463 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5339 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9132 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7764 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9944 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.328 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1776 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.844 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5195 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8134 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2101 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8011 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5072 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4693 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6081 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5334 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6856 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0341 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8911 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6721 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2743 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8005 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9806 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2097 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8517 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6696 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6082 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3785 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5601 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4366 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.65 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4136 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817398 -1.370328 -0.915007 2 1 0 -3.275263 -1.956624 -1.633914 3 1 0 -4.887751 -1.444341 -0.949075 4 6 0 -3.201800 -0.600652 -0.042239 5 1 0 -3.779153 -0.027158 0.663629 6 6 0 -1.704897 -0.445213 0.071530 7 1 0 -1.208851 -0.995954 -0.718964 8 1 0 -1.447415 0.604529 -0.041002 9 6 0 -1.175057 -0.936844 1.446391 10 1 0 -0.132634 -0.656781 1.550123 11 1 0 -1.729719 -0.431835 2.233319 12 6 0 -1.319196 -2.430505 1.599967 13 1 0 -2.320212 -2.811606 1.507624 14 6 0 -0.318717 -3.258593 1.814435 15 1 0 -0.471132 -4.317059 1.908151 16 1 0 0.695177 -2.914089 1.906885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825255 0.000000 4 C 1.316468 2.092244 2.092031 0.000000 5 H 2.073080 3.042277 2.416239 1.077257 0.000000 6 C 2.508337 2.767481 3.488618 1.509246 2.197246 7 H 2.642556 2.455621 3.713261 2.141510 3.075155 8 H 3.206364 3.526742 4.105896 2.128458 2.516454 9 C 3.570165 3.865113 4.447461 2.537072 2.867326 10 H 4.490379 4.658734 5.429308 3.458113 3.805180 11 H 3.892446 4.434995 4.596299 2.715453 2.613019 12 C 3.700011 3.809035 4.494966 3.096676 3.564294 13 H 3.191863 3.392990 3.807498 2.840351 3.254840 14 C 4.822465 4.725188 5.639554 4.338670 4.872488 15 H 5.277399 5.097160 5.993561 5.007220 5.558335 16 H 5.541625 5.405404 6.440944 4.933306 5.468060 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086701 1.754450 0.000000 9 C 1.553279 2.166426 2.159248 0.000000 10 H 2.168642 2.534174 2.418932 1.084363 0.000000 11 H 2.161973 3.050493 2.515211 1.087170 1.751582 12 C 2.535009 2.729021 3.452630 1.508438 2.134599 13 H 2.835630 3.080489 3.850974 2.197695 3.070925 14 C 3.588080 3.511408 4.431740 2.501858 2.621815 15 H 4.459433 4.298337 5.382783 3.483473 3.693291 16 H 3.901824 3.768242 4.556933 2.760313 2.430636 11 12 13 14 15 11 H 0.000000 12 C 2.136433 0.000000 13 H 2.557074 1.075081 0.000000 14 C 3.186997 1.316315 2.073623 0.000000 15 H 4.096918 2.091238 2.417832 1.073481 0.000000 16 H 3.485436 2.094219 3.043433 1.074808 1.824446 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 2.275911 -0.969735 0.132922 2 1 0 2.043425 -1.402260 1.088616 3 1 0 3.007480 -1.486196 -0.458998 4 6 0 1.697018 0.135461 -0.287212 5 1 0 1.955690 0.539517 -1.251737 6 6 0 0.659688 0.916439 0.482102 7 1 0 0.515450 0.482925 1.464711 8 1 0 1.010120 1.936379 0.615671 9 6 0 -0.702834 0.958159 -0.262523 10 1 0 -1.362721 1.659573 0.235886 11 1 0 -0.536086 1.325972 -1.271903 12 6 0 -1.352494 -0.402114 -0.317155 13 1 0 -0.772735 -1.174126 -0.790100 14 6 0 -2.537809 -0.683525 0.181362 15 1 0 -2.954659 -1.671180 0.125355 16 1 0 -3.142849 0.061278 0.665519 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0075417 1.9301989 1.6595817 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53737 1.59661 1.63880 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01321 2.08158 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195655 0.399410 0.395994 0.541971 -0.041057 -0.078906 2 H 0.399410 0.464953 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395994 -0.021369 0.466343 -0.051578 -0.002096 0.002579 4 C 0.541971 -0.054380 -0.051578 5.288900 0.397757 0.270164 5 H -0.041057 0.002299 -0.002096 0.397757 0.460396 -0.040626 6 C -0.078906 -0.001786 0.002579 0.270164 -0.040626 5.455928 7 H 0.001850 0.002247 0.000054 -0.048852 0.002209 0.388732 8 H 0.001060 0.000055 -0.000063 -0.048692 -0.000654 0.386850 9 C 0.000615 0.000001 -0.000071 -0.091473 0.000038 0.248868 10 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037507 11 H 0.000180 0.000006 0.000000 -0.001454 0.001978 -0.048716 12 C 0.000109 0.000066 0.000002 -0.000169 0.000154 -0.090463 13 H 0.001674 0.000050 0.000035 0.004260 0.000078 -0.001728 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001850 0.001060 0.000615 -0.000048 0.000180 0.000109 2 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000066 3 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 4 C -0.048852 -0.048692 -0.091473 0.003525 -0.001454 -0.000169 5 H 0.002209 -0.000654 0.000038 -0.000037 0.001978 0.000154 6 C 0.388732 0.386850 0.248868 -0.037507 -0.048716 -0.090463 7 H 0.489413 -0.021921 -0.041341 -0.000745 0.003157 -0.000314 8 H -0.021921 0.503827 -0.044838 -0.002192 -0.000458 0.004085 9 C -0.041341 -0.044838 5.462613 0.393965 0.383744 0.265650 10 H -0.000745 -0.002192 0.393965 0.491668 -0.023284 -0.050606 11 H 0.003157 -0.000458 0.383744 -0.023284 0.514263 -0.048374 12 C -0.000314 0.004085 0.265650 -0.050606 -0.048374 5.290712 13 H 0.000339 0.000020 -0.039533 0.002173 -0.000048 0.394985 14 C 0.000863 -0.000026 -0.080359 0.001973 0.000664 0.544571 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 16 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054817 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004260 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001728 0.000540 -0.000070 0.000012 7 H 0.000339 0.000863 -0.000011 0.000046 8 H 0.000020 -0.000026 0.000001 -0.000001 9 C -0.039533 -0.080359 0.002671 -0.001840 10 H 0.002173 0.001973 0.000058 0.002396 11 H -0.000048 0.000664 -0.000066 0.000083 12 C 0.394985 0.544571 -0.051774 -0.054817 13 H 0.441876 -0.038967 -0.001941 0.002189 14 C -0.038967 5.195730 0.396778 0.399796 15 H -0.001941 0.396778 0.467846 -0.021972 16 H 0.002189 0.399796 -0.021972 0.472545 Mulliken charges: 1 1 C -0.418561 2 H 0.208445 3 H 0.210167 4 C -0.210179 5 H 0.219562 6 C -0.453873 7 H 0.224273 8 H 0.222946 9 C -0.458710 10 H 0.218662 11 H 0.218324 12 C -0.203820 13 H 0.234537 14 C -0.421818 15 H 0.208479 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000052 4 C 0.009384 6 C -0.006654 9 C -0.021724 12 C 0.030717 14 C -0.011774 Electronic spatial extent (au): = 772.0359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0498 YY= -37.4375 ZZ= -39.2188 XY= -0.8901 XZ= -2.1014 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4645 ZZ= -0.3167 XY= -0.8901 XZ= -2.1014 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7528 YYY= -0.4738 ZZZ= -0.0851 XYY= -0.1300 XXY= -4.9255 XXZ= 1.0522 XZZ= 4.0066 YZZ= 0.8154 YYZ= 0.1324 XYZ= -1.8093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8417 YYYY= -212.8979 ZZZZ= -90.0035 XXXY= -11.2196 XXXZ= -30.2897 YYYX= 2.8049 YYYZ= 1.4231 ZZZX= -2.5795 ZZZY= -2.9702 XXYY= -148.5288 XXZZ= -145.8729 YYZZ= -50.9604 XXYZ= 1.3001 YYXZ= 0.0206 ZZXY= -3.3539 N-N= 2.176637444000D+02 E-N=-9.735442338080D+02 KE= 2.312809967207D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|MM5713|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.8173981225,-1.370328384,-0.9150074671|H,-3.27526 31024,-1.9566238851,-1.633914336|H,-4.8877510613,-1.4443409512,-0.9490 75192|C,-3.2017999035,-0.60065181,-0.0422394614|H,-3.7791529796,-0.027 1581305,0.6636290183|C,-1.7048968604,-0.4452129451,0.0715297471|H,-1.2 08851464,-0.9959543697,-0.7189641652|H,-1.4474145538,0.6045294673,-0.0 410022496|C,-1.1750573973,-0.9368439578,1.446391277|H,-0.1326339062,-0 .6567806673,1.5501227365|H,-1.7297191165,-0.4318351203,2.233318983|C,- 1.3191962396,-2.4305051692,1.5999670799|H,-2.3202124566,-2.8116061349, 1.5076240253|C,-0.3187174061,-3.2585931137,1.8144350924|H,-0.471131512 3,-4.3170587264,1.9081512251|H,0.6951772324,-2.9140886622,1.9068849768 ||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.461e-009|R MSF=5.876e-006|Dipole=-0.0069384,0.1337722,0.0031562|Quadrupole=1.2906 277,0.3331009,-1.6237285,0.3921813,-0.2285799,1.2105521|PG=C01 [X(C6H1 0)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:07:41 2016.