Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2072. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ ams_ts_chair_hf321g_frozcoord2.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair TS FrozCoord2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06874 1.20719 -0.25413 C 1.43869 0.00166 0.30347 H 0.88743 1.27427 -1.3094 H 1.3548 2.12925 0.21709 H 1.8038 0.00098 1.31561 C 1.06172 -1.2085 -0.2536 H 1.35515 -2.12876 0.21688 H 0.89402 -1.27575 -1.31138 C -1.06901 1.20702 0.25421 C -1.43855 0.00144 -0.30355 H -0.8887 1.27414 1.30964 H -1.35472 2.129 -0.21738 H -1.80315 0.00068 -1.31589 C -1.06156 -1.20865 0.25363 H -1.35478 -2.12898 -0.21684 H -0.89399 -1.27583 1.31145 Add virtual bond connecting atoms C9 and C1 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.13D+00. The following ModRedundant input section has been read: B 6 14 D X 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X9 R(9,-1) -1.069 calc D2E/DXDY, step= 0.0026 ! ! Y9 R(9,-2) 1.207 calc D2E/DXDY, step= 0.0026 ! ! Z9 R(9,-3) 0.2542 calc D2E/DXDY, step= 0.0026 ! ! R1 R(1,2) 1.3788 estimate D2E/DX2 ! ! R2 R(1,3) 1.0728 estimate D2E/DX2 ! ! R3 R(1,4) 1.0743 estimate D2E/DX2 ! ! R4 R(1,9) 2.1974 estimate D2E/DX2 ! ! R5 R(2,5) 1.076 estimate D2E/DX2 ! ! R6 R(2,6) 1.3845 estimate D2E/DX2 ! ! R7 R(6,7) 1.0744 estimate D2E/DX2 ! ! R8 R(6,8) 1.0731 estimate D2E/DX2 ! ! R9 R(6,14) 2.183 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3788 estimate D2E/DX2 ! ! R11 R(9,11) 1.0728 estimate D2E/DX2 ! ! R12 R(9,12) 1.0743 estimate D2E/DX2 ! ! R13 R(10,13) 1.076 estimate D2E/DX2 ! ! R14 R(10,14) 1.3845 estimate D2E/DX2 ! ! R15 R(14,15) 1.0744 estimate D2E/DX2 ! ! R16 R(14,16) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.855 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.1066 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.6371 estimate D2E/DX2 ! ! A4 A(3,1,4) 115.011 estimate D2E/DX2 ! ! A5 A(3,1,9) 93.6203 estimate D2E/DX2 ! ! A6 A(4,1,9) 99.0705 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.1652 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.9009 estimate D2E/DX2 ! ! A9 A(5,2,6) 118.0548 estimate D2E/DX2 ! ! A10 A(2,6,7) 119.8757 estimate D2E/DX2 ! ! A11 A(2,6,8) 119.5997 estimate D2E/DX2 ! ! A12 A(2,6,14) 99.8689 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.8751 estimate D2E/DX2 ! ! A14 A(7,6,14) 99.4291 estimate D2E/DX2 ! ! A15 A(8,6,14) 94.4178 estimate D2E/DX2 ! ! A16 A(1,9,10) 99.6268 estimate D2E/DX2 ! ! A17 A(1,9,11) 93.6738 estimate D2E/DX2 ! ! A18 A(1,9,12) 99.0396 estimate D2E/DX2 ! ! A19 A(10,9,11) 119.8496 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.1026 estimate D2E/DX2 ! ! A21 A(11,9,12) 115.0158 estimate D2E/DX2 ! ! A22 A(9,10,13) 118.1661 estimate D2E/DX2 ! ! A23 A(9,10,14) 121.8995 estimate D2E/DX2 ! ! A24 A(13,10,14) 118.0528 estimate D2E/DX2 ! ! A25 A(6,14,10) 99.8617 estimate D2E/DX2 ! ! A26 A(6,14,15) 99.425 estimate D2E/DX2 ! ! A27 A(6,14,16) 94.4254 estimate D2E/DX2 ! ! A28 A(10,14,15) 119.877 estimate D2E/DX2 ! ! A29 A(10,14,16) 119.6002 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.8752 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 167.9277 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -27.9863 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 14.2492 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 178.3352 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -92.2082 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 71.8778 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -55.039 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 66.0765 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.8654 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 66.0712 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.8134 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -56.7552 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -177.8821 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -56.7667 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 59.2914 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -179.0286 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 28.8114 estimate D2E/DX2 ! ! D18 D(1,2,6,14) -72.0682 estimate D2E/DX2 ! ! D19 D(5,2,6,7) -14.9258 estimate D2E/DX2 ! ! D20 D(5,2,6,8) -167.0858 estimate D2E/DX2 ! ! D21 D(5,2,6,14) 92.0346 estimate D2E/DX2 ! ! D22 D(2,6,14,10) 54.9643 estimate D2E/DX2 ! ! D23 D(2,6,14,15) 177.7424 estimate D2E/DX2 ! ! D24 D(2,6,14,16) -66.1205 estimate D2E/DX2 ! ! D25 D(7,6,14,10) 177.7445 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.4775 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.6597 estimate D2E/DX2 ! ! D28 D(8,6,14,10) -66.1195 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.6586 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.7958 estimate D2E/DX2 ! ! D31 D(1,9,10,13) -92.18 estimate D2E/DX2 ! ! D32 D(1,9,10,14) 71.8954 estimate D2E/DX2 ! ! D33 D(11,9,10,13) 167.9003 estimate D2E/DX2 ! ! D34 D(11,9,10,14) -28.0243 estimate D2E/DX2 ! ! D35 D(12,9,10,13) 14.2319 estimate D2E/DX2 ! ! D36 D(12,9,10,14) 178.3073 estimate D2E/DX2 ! ! D37 D(9,10,14,6) -72.0875 estimate D2E/DX2 ! ! D38 D(9,10,14,15) -179.0388 estimate D2E/DX2 ! ! D39 D(9,10,14,16) 28.7969 estimate D2E/DX2 ! ! D40 D(13,10,14,6) 92.0051 estimate D2E/DX2 ! ! D41 D(13,10,14,15) -14.9462 estimate D2E/DX2 ! ! D42 D(13,10,14,16) -167.1105 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068742 1.207187 -0.254129 2 6 0 1.438686 0.001664 0.303471 3 1 0 0.887433 1.274268 -1.309403 4 1 0 1.354804 2.129249 0.217091 5 1 0 1.803797 0.000983 1.315612 6 6 0 1.061720 -1.208495 -0.253595 7 1 0 1.355145 -2.128759 0.216879 8 1 0 0.894017 -1.275751 -1.311384 9 6 0 -1.069011 1.207019 0.254211 10 6 0 -1.438554 0.001439 -0.303555 11 1 0 -0.888702 1.274143 1.309645 12 1 0 -1.354718 2.129000 -0.217380 13 1 0 -1.803148 0.000684 -1.315886 14 6 0 -1.061561 -1.208648 0.253633 15 1 0 -1.354777 -2.128975 -0.216843 16 1 0 -0.893988 -1.275833 1.311453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378791 0.000000 3 H 1.072835 2.127149 0.000000 4 H 1.074280 2.130989 1.810969 0.000000 5 H 2.111710 1.075981 3.058051 2.436772 0.000000 6 C 2.415693 1.384526 2.703557 3.383486 2.115639 7 H 3.381186 2.133818 3.758841 4.258008 2.438095 8 H 2.704311 2.129838 2.550028 3.760663 3.059225 9 C 2.197361 2.782777 2.505410 2.593600 3.291522 10 C 2.782590 2.940577 2.835849 3.549858 3.624160 11 H 2.506283 2.836957 3.164500 2.637839 2.978342 12 H 2.593116 3.549641 2.636346 2.744135 4.105452 13 H 3.291007 3.623783 2.976791 4.105297 4.464844 14 C 3.260716 2.778233 3.522290 4.120887 3.286531 15 H 4.123689 3.551589 4.219391 5.065827 4.106304 16 H 3.531110 2.844186 4.067598 4.224840 2.984680 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809931 0.000000 9 C 3.260765 4.123753 3.531106 0.000000 10 C 2.778094 3.551528 2.843909 1.378800 0.000000 11 H 3.522975 4.220039 4.068149 1.072826 2.127093 12 H 4.120602 5.065615 4.224451 1.074280 2.130956 13 H 3.286038 4.105936 2.983957 2.111731 1.075985 14 C 2.183026 2.586199 2.505607 2.415678 1.384518 15 H 2.586135 2.744411 2.642553 3.381185 2.133823 16 H 2.505734 2.642759 3.174308 2.704246 2.129841 11 12 13 14 15 11 H 0.000000 12 H 1.811010 0.000000 13 H 3.057993 2.436706 0.000000 14 C 2.703570 3.383443 2.115614 0.000000 15 H 3.758804 4.257975 2.438110 1.074395 0.000000 16 H 2.549982 3.760650 3.059245 1.073117 1.809936 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 -1.068742 -1.207187 -0.254129 2 6 0 -1.438686 -0.001664 0.303471 3 1 0 -0.887433 -1.274268 -1.309403 4 1 0 -1.354804 -2.129249 0.217091 5 1 0 -1.803797 -0.000983 1.315612 6 6 0 -1.061720 1.208495 -0.253595 7 1 0 -1.355145 2.128759 0.216879 8 1 0 -0.894017 1.275751 -1.311384 9 6 0 1.069011 -1.207019 0.254211 10 6 0 1.438554 -0.001439 -0.303555 11 1 0 0.888701 -1.274143 1.309645 12 1 0 1.354718 -2.129000 -0.217380 13 1 0 1.803148 -0.000684 -1.315886 14 6 0 1.061561 1.208648 0.253633 15 1 0 1.354777 2.128975 -0.216843 16 1 0 0.893988 1.275833 1.311453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634676 3.6833844 2.3379446 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 227.9423816468 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= 1.10D-02 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615623127 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0021 ********************************************************************** 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 -- -11.17082 -11.17006 -11.16955 -11.16893 -11.15274 Alpha occ. eigenvalues -- -11.15272 -1.09008 -1.03911 -0.94075 -0.87906 Alpha occ. eigenvalues -- -0.75839 -0.74721 -0.65320 -0.63663 -0.60348 Alpha occ. eigenvalues -- -0.57851 -0.52957 -0.51204 -0.50435 -0.49660 Alpha occ. eigenvalues -- -0.47987 -0.30239 -0.30165 Alpha virt. eigenvalues -- 0.16046 0.16775 0.28172 0.28804 0.31295 Alpha virt. eigenvalues -- 0.32066 0.32730 0.32989 0.37708 0.38166 Alpha virt. eigenvalues -- 0.38731 0.38755 0.41753 0.53910 0.53996 Alpha virt. eigenvalues -- 0.58195 0.58573 0.87591 0.88063 0.88627 Alpha virt. eigenvalues -- 0.93227 0.98162 0.99555 1.06320 1.07178 Alpha virt. eigenvalues -- 1.07214 1.08410 1.11790 1.13184 1.18454 Alpha virt. eigenvalues -- 1.24427 1.29972 1.30293 1.31640 1.33846 Alpha virt. eigenvalues -- 1.34721 1.38126 1.40407 1.41143 1.43308 Alpha virt. eigenvalues -- 1.46197 1.50926 1.60821 1.64950 1.65501 Alpha virt. eigenvalues -- 1.75865 1.86776 1.97416 2.23743 2.26338 Alpha virt. eigenvalues -- 2.66831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307288 0.445930 0.397483 0.389840 -0.041090 -0.106348 2 C 0.445930 5.274178 -0.051663 -0.046165 0.405981 0.436470 3 H 0.397483 -0.051663 0.469343 -0.023611 0.002203 0.000552 4 H 0.389840 -0.046165 -0.023611 0.470565 -0.002151 0.003069 5 H -0.041090 0.405981 0.002203 -0.002151 0.464418 -0.040833 6 C -0.106348 0.436470 0.000552 0.003069 -0.040833 5.306953 7 H 0.003093 -0.045900 -0.000017 -0.000058 -0.002150 0.389392 8 H 0.000618 -0.051526 0.001814 -0.000018 0.002194 0.396736 9 C 0.089709 -0.036721 -0.012075 -0.006414 0.000113 -0.016969 10 C -0.036751 -0.039136 -0.003944 0.000524 0.000026 -0.037674 11 H -0.012035 -0.003932 0.000540 -0.000265 0.000274 0.000329 12 H -0.006430 0.000525 -0.000266 -0.000062 -0.000008 0.000124 13 H 0.000116 0.000026 0.000275 -0.000008 0.000003 0.000155 14 C -0.016963 -0.037652 0.000330 0.000124 0.000157 0.103126 15 H 0.000129 0.000545 -0.000006 0.000000 -0.000008 -0.007115 16 H 0.000332 -0.003790 0.000002 -0.000005 0.000268 -0.012471 7 8 9 10 11 12 1 C 0.003093 0.000618 0.089709 -0.036751 -0.012035 -0.006430 2 C -0.045900 -0.051526 -0.036721 -0.039136 -0.003932 0.000525 3 H -0.000017 0.001814 -0.012075 -0.003944 0.000540 -0.000266 4 H -0.000058 -0.000018 -0.006414 0.000524 -0.000265 -0.000062 5 H -0.002150 0.002194 0.000113 0.000026 0.000274 -0.000008 6 C 0.389392 0.396736 -0.016969 -0.037674 0.000329 0.000124 7 H 0.471467 -0.023683 0.000129 0.000545 -0.000006 0.000000 8 H -0.023683 0.470537 0.000331 -0.003796 0.000002 -0.000005 9 C 0.000129 0.000331 5.307327 0.445932 0.397478 0.389835 10 C 0.000545 -0.003796 0.445932 5.274254 -0.051666 -0.046177 11 H -0.000006 0.000002 0.397478 -0.051666 0.469318 -0.023606 12 H 0.000000 -0.000005 0.389835 -0.046177 -0.023606 0.470585 13 H -0.000008 0.000269 -0.041089 0.405982 0.002204 -0.002152 14 C -0.007106 -0.012477 -0.106366 0.436469 0.000548 0.003070 15 H -0.000046 -0.000252 0.003093 -0.045898 -0.000017 -0.000058 16 H -0.000252 0.000545 0.000620 -0.051524 0.001815 -0.000018 13 14 15 16 1 C 0.000116 -0.016963 0.000129 0.000332 2 C 0.000026 -0.037652 0.000545 -0.003790 3 H 0.000275 0.000330 -0.000006 0.000002 4 H -0.000008 0.000124 0.000000 -0.000005 5 H 0.000003 0.000157 -0.000008 0.000268 6 C 0.000155 0.103126 -0.007115 -0.012471 7 H -0.000008 -0.007106 -0.000046 -0.000252 8 H 0.000269 -0.012477 -0.000252 0.000545 9 C -0.041089 -0.106366 0.003093 0.000620 10 C 0.405982 0.436469 -0.045898 -0.051524 11 H 0.002204 0.000548 -0.000017 0.001815 12 H -0.002152 0.003070 -0.000058 -0.000018 13 H 0.464437 -0.040843 -0.002150 0.002194 14 C -0.040843 5.306937 0.389390 0.396727 15 H -0.002150 0.389390 0.471464 -0.023681 16 H 0.002194 0.396727 -0.023681 0.470531 Mulliken charges: 1 1 C -0.414921 2 C -0.247168 3 H 0.219038 4 H 0.214635 5 H 0.210602 6 C -0.415495 7 H 0.214601 8 H 0.218712 9 C -0.414933 10 C -0.247166 11 H 0.219021 12 H 0.214643 13 H 0.210587 14 C -0.415471 15 H 0.214609 16 H 0.218708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018752 2 C -0.036567 6 C 0.017817 9 C 0.018731 10 C -0.036579 14 C 0.017846 Electronic spatial extent (au): = 593.2028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0027 Z= 0.0000 Tot= 0.0027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9973 YY= -35.6233 ZZ= -36.6228 XY= -0.0003 XZ= -1.9122 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2495 YY= 3.1245 ZZ= 2.1250 XY= -0.0003 XZ= -1.9122 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0055 YYY= -0.1342 ZZZ= 0.0005 XYY= -0.0008 XXY= 0.1266 XXZ= 0.0054 XZZ= 0.0031 YZZ= -0.0094 YYZ= -0.0010 XYZ= 0.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7183 YYYY= -307.7641 ZZZZ= -87.0640 XXXY= -0.0002 XXXZ= -13.5505 YYYX= 0.0035 YYYZ= 0.0018 ZZZX= -2.6019 ZZZY= -0.0011 XXYY= -116.1219 XXZZ= -78.4440 YYZZ= -68.7642 XXYZ= -0.0027 YYXZ= -4.1236 ZZXY= -0.0032 N-N= 2.279423816468D+02 E-N=-9.941618118740D+02 KE= 2.311212362120D+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 -0.008499763 0.000006928 0.001996747 2 6 0.000004894 -0.000018972 -0.000006053 3 1 0.000023091 0.000001109 0.000010085 4 1 -0.000023548 -0.000002427 0.000016943 5 1 -0.000001996 0.000002353 -0.000000097 6 6 -0.012549242 0.000005207 0.003007946 7 1 0.000000688 -0.000002658 -0.000005060 8 1 -0.000002030 0.000001651 0.000001506 9 6 0.008471487 0.000002249 -0.002020274 10 6 -0.000005735 -0.000015019 0.000009034 11 1 0.000029373 0.000010784 -0.000009417 12 1 0.000002774 -0.000000077 0.000000266 13 1 0.000001094 0.000003032 0.000002198 14 6 0.012546639 0.000005884 -0.003002760 15 1 0.000001670 -0.000003435 0.000002734 16 1 0.000000604 0.000003392 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.012549242 RMS 0.003178869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012610037 RMS 0.001629282 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00183486 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071353 1.205857 -0.254274 2 6 0 1.440572 0.000074 0.303246 3 1 0 0.890015 1.273101 -1.309532 4 1 0 1.358031 2.127716 0.216969 5 1 0 1.805750 -0.000884 1.315362 6 6 0 1.062802 -1.209821 -0.253850 7 1 0 1.355676 -2.130292 0.216562 8 1 0 0.894984 -1.276922 -1.311631 9 6 0 -1.066365 1.207019 0.254211 10 6 0 -1.436709 0.001698 -0.303585 11 1 0 -0.885942 1.273980 1.309635 12 1 0 -1.351520 2.129202 -0.217318 13 1 0 -1.801372 0.001221 -1.315892 14 6 0 -1.060445 -1.208652 0.253521 15 1 0 -1.354275 -2.128772 -0.216977 16 1 0 -0.892842 -1.275991 1.311327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378791 0.000000 3 H 1.072835 2.127149 0.000000 4 H 1.074280 2.130989 1.810969 0.000000 5 H 2.111710 1.075981 3.058051 2.436772 0.000000 6 C 2.415693 1.384526 2.703557 3.383486 2.115639 7 H 3.381186 2.133818 3.758841 4.258008 2.438095 8 H 2.704311 2.129838 2.550028 3.760663 3.059225 9 C 2.197361 2.782777 2.505410 2.593600 3.291522 10 C 2.782590 2.940577 2.835849 3.549858 3.624160 11 H 2.506283 2.836957 3.164500 2.637839 2.978342 12 H 2.593116 3.549641 2.636346 2.744135 4.105452 13 H 3.291007 3.623783 2.976791 4.105297 4.464844 14 C 3.260716 2.778233 3.522290 4.120887 3.286531 15 H 4.123689 3.551589 4.219391 5.065827 4.106304 16 H 3.531110 2.844186 4.067598 4.224840 2.984680 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809931 0.000000 9 C 3.260765 4.123753 3.531106 0.000000 10 C 2.778094 3.551528 2.843909 1.378800 0.000000 11 H 3.522975 4.220039 4.068149 1.072826 2.127093 12 H 4.120602 5.065615 4.224451 1.074280 2.130956 13 H 3.286038 4.105936 2.983957 2.111731 1.075985 14 C 2.183026 2.586199 2.505607 2.415678 1.384518 15 H 2.586135 2.744411 2.642553 3.381185 2.133823 16 H 2.505734 2.642759 3.174308 2.704246 2.129841 11 12 13 14 15 11 H 0.000000 12 H 1.811010 0.000000 13 H 3.057993 2.436706 0.000000 14 C 2.703570 3.383443 2.115614 0.000000 15 H 3.758804 4.257975 2.438110 1.074395 0.000000 16 H 2.549982 3.760650 3.059245 1.073117 1.809936 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 -1.068725 -1.207199 -0.254146 2 6 0 -1.438707 -0.001650 0.303374 3 1 0 -0.887344 -1.274328 -1.309404 4 1 0 -1.354819 -2.129239 0.217097 5 1 0 -1.803886 -0.000923 1.315490 6 6 0 -1.061703 1.208484 -0.253723 7 1 0 -1.355160 2.128769 0.216690 8 1 0 -0.893928 1.275691 -1.311503 9 6 0 1.068993 -1.207007 0.254339 10 6 0 1.438574 -0.001452 -0.303457 11 1 0 0.888613 -1.274083 1.309763 12 1 0 1.354733 -2.129010 -0.217190 13 1 0 1.803237 -0.000744 -1.315764 14 6 0 1.061544 1.208659 0.253649 15 1 0 1.354792 2.128965 -0.216849 16 1 0 0.893899 1.275893 1.311455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634676 3.6833844 2.3379446 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 227.9423816468 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615623127 A.U. after 1 cycles NFock= 1 Conv=0.59D-09 -V/T= 2.0021 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 -0.008499626 0.000012219 0.001997322 2 6 0.000004885 -0.000018973 -0.000006056 3 1 0.000023093 0.000001093 0.000010083 4 1 -0.000023547 -0.000002413 0.000016945 5 1 -0.000001994 0.000002354 -0.000000095 6 6 -0.012549037 0.000013014 0.003008795 7 1 0.000000687 -0.000002659 -0.000005059 8 1 -0.000002028 0.000001653 0.000001506 9 6 0.008471346 -0.000003023 -0.002020847 10 6 -0.000005741 -0.000015015 0.000009030 11 1 0.000029379 0.000010766 -0.000009419 12 1 0.000002775 -0.000000080 0.000000267 13 1 0.000001097 0.000003031 0.000002201 14 6 0.012546434 -0.000001924 -0.003003609 15 1 0.000001669 -0.000003436 0.000002735 16 1 0.000000606 0.000003391 -0.000003798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012549037 RMS 0.003178869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012610037 RMS 0.001629282 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00187828 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068744 1.208791 -0.254120 2 6 0 1.438126 0.003149 0.303597 3 1 0 0.887470 1.275856 -1.309401 4 1 0 1.355232 2.130765 0.217013 5 1 0 1.803232 0.002396 1.315739 6 6 0 1.060599 -1.206888 -0.253356 7 1 0 1.353595 -2.127243 0.217207 8 1 0 0.892869 -1.274166 -1.311139 9 6 0 -1.069011 1.209665 0.254211 10 6 0 -1.439112 0.004203 -0.303441 11 1 0 -0.888675 1.276806 1.309639 12 1 0 -1.354288 2.131734 -0.217469 13 1 0 -1.803701 0.003521 -1.315774 14 6 0 -1.062684 -1.206005 0.253863 15 1 0 -1.356325 -2.126241 -0.216526 16 1 0 -0.895146 -1.273167 1.311690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378791 0.000000 3 H 1.072835 2.127149 0.000000 4 H 1.074280 2.130989 1.810969 0.000000 5 H 2.111710 1.075981 3.058051 2.436772 0.000000 6 C 2.415693 1.384526 2.703557 3.383486 2.115639 7 H 3.381186 2.133818 3.758841 4.258008 2.438095 8 H 2.704311 2.129838 2.550028 3.760663 3.059225 9 C 2.197361 2.782777 2.505410 2.593600 3.291522 10 C 2.782590 2.940577 2.835849 3.549858 3.624160 11 H 2.506283 2.836957 3.164500 2.637839 2.978342 12 H 2.593116 3.549641 2.636346 2.744135 4.105452 13 H 3.291007 3.623783 2.976791 4.105297 4.464844 14 C 3.260716 2.778233 3.522290 4.120887 3.286531 15 H 4.123689 3.551589 4.219391 5.065827 4.106304 16 H 3.531110 2.844186 4.067598 4.224840 2.984680 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809931 0.000000 9 C 3.260765 4.123753 3.531106 0.000000 10 C 2.778094 3.551528 2.843909 1.378800 0.000000 11 H 3.522975 4.220039 4.068149 1.072826 2.127093 12 H 4.120602 5.065615 4.224451 1.074280 2.130956 13 H 3.286038 4.105936 2.983957 2.111731 1.075985 14 C 2.183026 2.586199 2.505607 2.415678 1.384518 15 H 2.586135 2.744411 2.642553 3.381185 2.133823 16 H 2.505734 2.642759 3.174308 2.704246 2.129841 11 12 13 14 15 11 H 0.000000 12 H 1.811010 0.000000 13 H 3.057993 2.436706 0.000000 14 C 2.703570 3.383443 2.115614 0.000000 15 H 3.758804 4.257975 2.438110 1.074395 0.000000 16 H 2.549982 3.760650 3.059245 1.073117 1.809936 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 -1.068743 -1.207163 -0.254239 2 6 0 -1.438685 -0.001693 0.303477 3 1 0 -0.887438 -1.274143 -1.309520 4 1 0 -1.354803 -2.129269 0.216893 5 1 0 -1.803791 -0.001109 1.315619 6 6 0 -1.061721 1.208519 -0.253476 7 1 0 -1.355144 2.128739 0.217088 8 1 0 -0.894022 1.275876 -1.311259 9 6 0 1.069012 -1.207043 0.254092 10 6 0 1.438552 -0.001410 -0.303561 11 1 0 0.888707 -1.274268 1.309519 12 1 0 1.354717 -2.128979 -0.217589 13 1 0 1.803142 -0.000558 -1.315894 14 6 0 1.061562 1.208624 0.253743 15 1 0 1.354776 2.128996 -0.216646 16 1 0 0.893993 1.275708 1.311571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634676 3.6833844 2.3379446 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 227.9423816468 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000036 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615623127 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0021 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 -0.008499769 0.000011068 0.001996710 2 6 0.000004886 -0.000018973 -0.000006051 3 1 0.000023092 0.000001099 0.000010085 4 1 -0.000023549 -0.000002414 0.000016943 5 1 -0.000001995 0.000002354 -0.000000097 6 6 -0.012549253 0.000011324 0.003007892 7 1 0.000000688 -0.000002659 -0.000005059 8 1 -0.000002028 0.000001652 0.000001506 9 6 0.008471494 -0.000001880 -0.002020238 10 6 -0.000005741 -0.000015014 0.000009033 11 1 0.000029378 0.000010769 -0.000009418 12 1 0.000002775 -0.000000079 0.000000266 13 1 0.000001096 0.000003032 0.000002199 14 6 0.012546653 -0.000000234 -0.003002707 15 1 0.000001669 -0.000003435 0.000002734 16 1 0.000000605 0.000003391 -0.000003798 ------------------------------------------------------------------- Cartesian Forces: Max 0.012549253 RMS 0.003178869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012610037 RMS 0.001629282 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00147702 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068428 1.207482 -0.252800 2 6 0 1.438692 0.001582 0.303772 3 1 0 0.886470 1.275266 -1.307917 4 1 0 1.354799 2.129226 0.218854 5 1 0 1.804427 0.000223 1.315687 6 6 0 1.061358 -1.208200 -0.253864 7 1 0 1.355055 -2.128782 0.215819 8 1 0 0.893001 -1.274751 -1.311593 9 6 0 -1.069011 1.207019 0.256857 10 6 0 -1.438922 0.001816 -0.301480 11 1 0 -0.888050 1.273440 1.312223 12 1 0 -1.354990 2.129318 -0.213946 13 1 0 -1.804139 0.001739 -1.313587 14 6 0 -1.061610 -1.208647 0.254672 15 1 0 -1.355134 -2.128657 -0.216233 16 1 0 -0.893386 -1.276536 1.312345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378791 0.000000 3 H 1.072835 2.127149 0.000000 4 H 1.074280 2.130989 1.810969 0.000000 5 H 2.111710 1.075981 3.058051 2.436772 0.000000 6 C 2.415693 1.384526 2.703557 3.383486 2.115639 7 H 3.381186 2.133818 3.758841 4.258008 2.438095 8 H 2.704311 2.129838 2.550028 3.760663 3.059225 9 C 2.197361 2.782777 2.505410 2.593600 3.291522 10 C 2.782590 2.940577 2.835849 3.549858 3.624160 11 H 2.506283 2.836957 3.164500 2.637839 2.978342 12 H 2.593116 3.549641 2.636346 2.744135 4.105452 13 H 3.291007 3.623783 2.976791 4.105297 4.464844 14 C 3.260716 2.778233 3.522290 4.120887 3.286531 15 H 4.123689 3.551589 4.219391 5.065827 4.106304 16 H 3.531110 2.844186 4.067598 4.224840 2.984680 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809931 0.000000 9 C 3.260765 4.123753 3.531106 0.000000 10 C 2.778094 3.551528 2.843909 1.378800 0.000000 11 H 3.522975 4.220039 4.068149 1.072826 2.127093 12 H 4.120602 5.065615 4.224451 1.074280 2.130956 13 H 3.286038 4.105936 2.983957 2.111731 1.075985 14 C 2.183026 2.586199 2.505607 2.415678 1.384518 15 H 2.586135 2.744411 2.642553 3.381185 2.133823 16 H 2.505734 2.642759 3.174308 2.704246 2.129841 11 12 13 14 15 11 H 0.000000 12 H 1.811010 0.000000 13 H 3.057993 2.436706 0.000000 14 C 2.703570 3.383443 2.115614 0.000000 15 H 3.758804 4.257975 2.438110 1.074395 0.000000 16 H 2.549982 3.760650 3.059245 1.073117 1.809936 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 -1.068742 -1.207187 -0.254129 2 6 0 -1.438686 -0.001664 0.303471 3 1 0 -0.887433 -1.274268 -1.309403 4 1 0 -1.354804 -2.129249 0.217091 5 1 0 -1.803797 -0.000983 1.315612 6 6 0 -1.061720 1.208495 -0.253595 7 1 0 -1.355145 2.128759 0.216879 8 1 0 -0.894017 1.275751 -1.311384 9 6 0 1.069011 -1.207019 0.254211 10 6 0 1.438554 -0.001439 -0.303555 11 1 0 0.888701 -1.274143 1.309645 12 1 0 1.354718 -2.129000 -0.217380 13 1 0 1.803148 -0.000684 -1.315886 14 6 0 1.061561 1.208648 0.253633 15 1 0 1.354777 2.128975 -0.216843 16 1 0 0.893988 1.275833 1.311453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634676 3.6833844 2.3379446 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 227.9423816468 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000002 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615623127 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0021 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 -0.008498533 0.000005771 0.002001989 2 6 0.000004892 -0.000018966 -0.000006070 3 1 0.000023098 0.000001101 0.000010071 4 1 -0.000023537 -0.000002438 0.000016957 5 1 -0.000001996 0.000002353 -0.000000093 6 6 -0.012547389 0.000003458 0.003015683 7 1 0.000000686 -0.000002655 -0.000005061 8 1 -0.000002028 0.000001650 0.000001508 9 6 0.008470237 0.000003421 -0.002025493 10 6 -0.000005728 -0.000015023 0.000009024 11 1 0.000029367 0.000010790 -0.000009428 12 1 0.000002775 -0.000000078 0.000000265 13 1 0.000001097 0.000003031 0.000002202 14 6 0.012544784 0.000007627 -0.003010489 15 1 0.000001673 -0.000003436 0.000002731 16 1 0.000000601 0.000003394 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.012547389 RMS 0.003178869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012610037 RMS 0.001629282 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071367 RMS(Int)= 0.00013788 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068510 1.207249 -0.254311 2 6 0 1.437990 0.001689 0.303495 3 1 0 0.887140 1.274267 -1.309579 4 1 0 1.354865 2.129296 0.216758 5 1 0 1.803158 0.001009 1.315616 6 6 0 1.060495 -1.208432 -0.253322 7 1 0 1.353681 -2.128712 0.217271 8 1 0 0.892734 -1.275752 -1.311097 9 6 0 -1.069011 1.207019 0.254211 10 6 0 -1.438000 0.001335 -0.303676 11 1 0 -0.888646 1.274169 1.309633 12 1 0 -1.355080 2.128931 -0.217295 13 1 0 -1.802650 0.000482 -1.315987 14 6 0 -1.060388 -1.208645 0.253348 15 1 0 -1.353297 -2.129043 -0.217180 16 1 0 -0.892752 -1.275806 1.311160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378781 0.000000 3 H 1.072835 2.127181 0.000000 4 H 1.074280 2.130996 1.810951 0.000000 5 H 2.111727 1.075981 3.058091 2.436814 0.000000 6 C 2.415694 1.384536 2.703613 3.383497 2.115623 7 H 3.381175 2.133811 3.758882 4.258008 2.438052 8 H 2.704253 2.129804 2.550025 3.760619 3.059184 9 C 2.197178 2.782140 2.505292 2.593679 3.290956 10 C 2.781952 2.939384 2.835220 3.549530 3.623149 11 H 2.506165 2.836328 3.164441 2.637984 2.977713 12 H 2.593194 3.549313 2.636491 2.744486 4.105159 13 H 3.290441 3.622772 2.976162 4.105004 4.463987 14 C 3.259826 2.776566 3.521428 4.120271 3.285052 15 H 4.122787 3.549987 4.218461 5.065165 4.104850 16 H 3.530271 2.842489 4.066837 4.224242 2.982986 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809951 0.000000 9 C 3.259875 4.122851 3.530267 0.000000 10 C 2.776427 3.549925 2.842212 1.378791 0.000000 11 H 3.522113 4.219109 4.067387 1.072826 2.127125 12 H 4.119986 5.064954 4.223853 1.074280 2.130963 13 H 3.284559 4.104482 2.982263 2.111748 1.075985 14 C 2.180563 2.583710 2.503333 2.415679 1.384528 15 H 2.583645 2.741620 2.639965 3.381174 2.133815 16 H 2.503461 2.640172 3.172412 2.704187 2.129808 11 12 13 14 15 11 H 0.000000 12 H 1.810992 0.000000 13 H 3.058033 2.436747 0.000000 14 C 2.703627 3.383454 2.115597 0.000000 15 H 3.758844 4.257975 2.438067 1.074395 0.000000 16 H 2.549979 3.760607 3.059204 1.073117 1.809955 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 -1.068625 -1.207207 -0.254263 2 6 0 -1.438061 -0.001633 0.303543 3 1 0 -0.887258 -1.274232 -1.309530 4 1 0 -1.355014 -2.129244 0.216806 5 1 0 -1.803229 -0.000940 1.315664 6 6 0 -1.060521 1.208473 -0.253273 7 1 0 -1.353675 2.128764 0.217319 8 1 0 -0.892758 1.275787 -1.311049 9 6 0 1.068895 -1.207055 0.254260 10 6 0 1.437929 -0.001385 -0.303627 11 1 0 0.888528 -1.274198 1.309682 12 1 0 1.354931 -2.128978 -0.217247 13 1 0 1.802579 -0.000545 -1.315938 14 6 0 1.060361 1.208609 0.253396 15 1 0 1.353304 2.128996 -0.217132 16 1 0 0.892728 1.275776 1.311209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5635406 3.6868306 2.3393168 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 227.9819923970 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615685981 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0021 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 -0.008296682 -0.000134270 0.002037793 2 6 0.000138965 0.000261162 -0.000011352 3 1 0.000008341 -0.000002697 0.000016427 4 1 -0.000039502 -0.000002384 0.000029332 5 1 -0.000004433 0.000010577 0.000001415 6 6 -0.012743791 -0.000125229 0.002945713 7 1 0.000045552 -0.000003804 -0.000025600 8 1 0.000082738 -0.000010734 -0.000017360 9 6 0.008268414 -0.000138557 -0.002061408 10 6 -0.000139931 0.000265142 0.000014352 11 1 0.000044140 0.000006954 -0.000015740 12 1 0.000018753 -0.000000036 -0.000012110 13 1 0.000003565 0.000011264 0.000000674 14 6 0.012741201 -0.000123798 -0.002940467 15 1 -0.000043215 -0.000004585 0.000023277 16 1 -0.000084117 -0.000009005 0.000015054 ------------------------------------------------------------------- Cartesian Forces: Max 0.012743791 RMS 0.003188329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012531407 RMS 0.001613248 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02317 0.00000 0.00000 0.00000 0.00778 Eigenvalues --- 0.01694 0.02374 0.02401 0.03560 0.04495 Eigenvalues --- 0.04663 0.06015 0.06110 0.06186 0.06468 Eigenvalues --- 0.06764 0.07277 0.07790 0.07977 0.08007 Eigenvalues --- 0.08021 0.08233 0.08773 0.08975 0.09318 Eigenvalues --- 0.11186 0.13855 0.15151 0.15451 0.16914 Eigenvalues --- 0.22056 0.36484 0.36484 0.36680 0.36680 Eigenvalues --- 0.36694 0.36694 0.36839 0.36840 0.36874 Eigenvalues --- 0.36875 0.44438 0.47151 0.48856 0.48904 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D39 A25 1 -0.81852 0.27002 0.15325 0.15321 0.12886 A12 D41 D19 D32 D6 1 0.12885 -0.12669 -0.12662 -0.10666 -0.10664 RFO step: Lambda0=2.607305327D-03 Lambda=-1.99117288D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.05218550 RMS(Int)= 0.00147989 Iteration 2 RMS(Cart)= 0.00294645 RMS(Int)= 0.00034160 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00034160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.02014 0.00000 0.00000 0.00001 0.00001 -2.02013 Y9 2.28093 0.00000 0.00000 0.00000 0.00000 2.28093 Z9 0.48039 0.00000 0.00000 0.00004 0.00004 0.48043 R1 2.60554 0.00000 0.00000 0.01426 0.01422 2.61976 R2 2.02736 -0.00001 0.00000 0.00041 0.00041 2.02777 R3 2.03009 0.00000 0.00000 -0.00014 -0.00014 2.02996 R4 4.15241 -0.00903 0.00000 -0.21140 -0.21135 3.94106 R5 2.03331 0.00000 0.00000 -0.00007 -0.00007 2.03324 R6 2.61637 0.00001 0.00000 -0.01749 -0.01744 2.59893 R7 2.03032 0.00000 0.00000 -0.00047 -0.00047 2.02985 R8 2.02788 0.00000 0.00000 -0.00069 -0.00069 2.02720 R9 4.12532 -0.01261 0.00000 0.18916 0.18912 4.31444 R10 2.60555 -0.00001 0.00000 0.01426 0.01422 2.61977 R11 2.02735 0.00000 0.00000 0.00043 0.00043 2.02778 R12 2.03009 0.00000 0.00000 -0.00014 -0.00014 2.02996 R13 2.03332 0.00000 0.00000 -0.00007 -0.00007 2.03324 R14 2.61636 0.00001 0.00000 -0.01748 -0.01744 2.59892 R15 2.03031 0.00000 0.00000 -0.00047 -0.00047 2.02984 R16 2.02790 0.00000 0.00000 -0.00069 -0.00069 2.02720 A1 2.09186 0.00005 0.00000 -0.00244 -0.00263 2.08923 A2 2.09625 0.00003 0.00000 -0.00467 -0.00472 2.09154 A3 1.73900 -0.00037 0.00000 0.02352 0.02346 1.76245 A4 2.00732 -0.00002 0.00000 -0.00223 -0.00225 2.00507 A5 1.63398 0.00006 0.00000 0.00915 0.00917 1.64316 A6 1.72911 0.00021 0.00000 -0.01219 -0.01215 1.71696 A7 2.06237 0.00003 0.00000 -0.00148 -0.00181 2.06056 A8 2.12757 0.00000 0.00000 0.00769 0.00807 2.13565 A9 2.06044 -0.00004 0.00000 -0.00079 -0.00108 2.05937 A10 2.09223 -0.00002 0.00000 0.01313 0.01225 2.10448 A11 2.08741 -0.00006 0.00000 0.01008 0.00859 2.09599 A12 1.74304 0.00036 0.00000 -0.04548 -0.04544 1.69760 A13 2.00495 0.00003 0.00000 0.01040 0.00982 2.01477 A14 1.73537 -0.00023 0.00000 0.00233 0.00265 1.73802 A15 1.64790 -0.00004 0.00000 -0.02791 -0.02789 1.62001 A16 1.73882 -0.00036 0.00000 0.02358 0.02352 1.76234 A17 1.63492 0.00002 0.00000 0.00867 0.00869 1.64361 A18 1.72857 0.00023 0.00000 -0.01195 -0.01191 1.71666 A19 2.09177 0.00006 0.00000 -0.00236 -0.00254 2.08923 A20 2.09619 0.00002 0.00000 -0.00462 -0.00467 2.09151 A21 2.00740 -0.00003 0.00000 -0.00229 -0.00232 2.00509 A22 2.06239 0.00003 0.00000 -0.00149 -0.00182 2.06056 A23 2.12755 0.00000 0.00000 0.00771 0.00809 2.13564 A24 2.06041 -0.00003 0.00000 -0.00077 -0.00106 2.05935 A25 1.74292 0.00037 0.00000 -0.04544 -0.04541 1.69751 A26 1.73529 -0.00023 0.00000 0.00233 0.00265 1.73795 A27 1.64803 -0.00005 0.00000 -0.02793 -0.02791 1.62012 A28 2.09225 -0.00002 0.00000 0.01313 0.01226 2.10450 A29 2.08742 -0.00006 0.00000 0.01005 0.00856 2.09598 A30 2.00495 0.00003 0.00000 0.01041 0.00983 2.01478 D1 2.93089 0.00001 0.00000 -0.00190 -0.00185 2.92904 D2 -0.48845 0.00000 0.00000 0.02039 0.02041 -0.46804 D3 0.24869 -0.00011 0.00000 0.02173 0.02172 0.27041 D4 3.11254 -0.00012 0.00000 0.04402 0.04398 -3.12667 D5 -1.60934 -0.00013 0.00000 0.02267 0.02274 -1.58660 D6 1.25451 -0.00014 0.00000 0.04497 0.04500 1.29950 D7 -0.96061 -0.00003 0.00000 -0.01467 -0.01503 -0.97564 D8 1.15325 -0.00002 0.00000 -0.01087 -0.01097 1.14229 D9 -3.10434 -0.00001 0.00000 -0.01320 -0.01336 -3.11770 D10 1.15316 -0.00003 0.00000 -0.01088 -0.01097 1.14219 D11 -3.01616 -0.00002 0.00000 -0.00708 -0.00691 -3.02307 D12 -0.99057 -0.00001 0.00000 -0.00941 -0.00931 -0.99987 D13 -3.10463 -0.00001 0.00000 -0.01306 -0.01323 -3.11786 D14 -0.99077 0.00000 0.00000 -0.00926 -0.00917 -0.99993 D15 1.03483 0.00001 0.00000 -0.01159 -0.01157 1.02326 D16 -3.12464 -0.00010 0.00000 0.03030 0.03059 -3.09405 D17 0.50285 0.00001 0.00000 -0.04995 -0.05011 0.45274 D18 -1.25783 -0.00015 0.00000 0.00807 0.00820 -1.24963 D19 -0.26050 -0.00010 0.00000 0.05246 0.05272 -0.20778 D20 -2.91620 0.00001 0.00000 -0.02779 -0.02798 -2.94418 D21 1.60631 -0.00015 0.00000 0.03023 0.03033 1.63663 D22 0.95931 -0.00003 0.00000 -0.01699 -0.01607 0.94323 D23 3.10219 -0.00001 0.00000 -0.01638 -0.01584 3.08635 D24 -1.15402 -0.00003 0.00000 -0.01152 -0.01144 -1.16546 D25 3.10223 -0.00001 0.00000 -0.01641 -0.01586 3.08637 D26 -1.03808 0.00001 0.00000 -0.01580 -0.01562 -1.05370 D27 0.98890 -0.00001 0.00000 -0.01093 -0.01122 0.97768 D28 -1.15400 -0.00003 0.00000 -0.01154 -0.01146 -1.16546 D29 0.98888 -0.00001 0.00000 -0.01093 -0.01123 0.97765 D30 3.01585 -0.00003 0.00000 -0.00607 -0.00682 3.00903 D31 -1.60884 -0.00015 0.00000 0.02249 0.02256 -1.58629 D32 1.25481 -0.00016 0.00000 0.04485 0.04488 1.29970 D33 2.93041 0.00003 0.00000 -0.00157 -0.00152 2.92889 D34 -0.48912 0.00003 0.00000 0.02079 0.02080 -0.46831 D35 0.24839 -0.00010 0.00000 0.02189 0.02188 0.27027 D36 3.11205 -0.00011 0.00000 0.04425 0.04421 -3.12693 D37 -1.25816 -0.00014 0.00000 0.00820 0.00833 -1.24984 D38 -3.12482 -0.00010 0.00000 0.03041 0.03070 -3.09412 D39 0.50260 0.00002 0.00000 -0.04983 -0.04999 0.45261 D40 1.60579 -0.00014 0.00000 0.03042 0.03052 1.63631 D41 -0.26086 -0.00010 0.00000 0.05263 0.05289 -0.20797 D42 -2.91663 0.00002 0.00000 -0.02761 -0.02780 -2.94442 Item Value Threshold Converged? Maximum Force 0.012610 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.258111 0.001800 NO RMS Displacement 0.054655 0.001200 NO Predicted change in Energy= 3.973325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956094 1.237608 -0.243194 2 6 0 1.382643 0.041371 0.312635 3 1 0 0.775675 1.298815 -1.299196 4 1 0 1.218217 2.168089 0.225225 5 1 0 1.745661 0.054822 1.325401 6 6 0 1.091887 -1.178161 -0.252733 7 1 0 1.399654 -2.089435 0.225443 8 1 0 0.903712 -1.251424 -1.306303 9 6 0 -1.069005 1.207019 0.254233 10 6 0 -1.459408 -0.000886 -0.302943 11 1 0 -0.890961 1.272559 1.310382 12 1 0 -1.358606 2.129701 -0.213430 13 1 0 -1.822354 0.002723 -1.315820 14 6 0 -1.132359 -1.211743 0.261230 15 1 0 -1.412628 -2.131345 -0.217908 16 1 0 -0.942177 -1.280396 1.314753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386316 0.000000 3 H 1.073051 2.132505 0.000000 4 H 1.074207 2.134854 1.809790 0.000000 5 H 2.117283 1.075945 3.062173 2.440181 0.000000 6 C 2.419601 1.375296 2.707487 3.382572 2.106697 7 H 3.389038 2.132658 3.767508 4.261388 2.434639 8 H 2.707069 2.126418 2.553461 3.759995 3.056308 9 C 2.085520 2.715276 2.413382 2.481105 3.224486 10 C 2.715158 2.908259 2.770801 3.486128 3.595424 11 H 2.413801 2.771389 3.096493 2.535385 2.904288 12 H 2.480837 3.486016 2.534643 2.614175 4.038515 13 H 3.224164 3.595186 2.903426 4.038403 4.439537 14 C 3.258128 2.810368 3.518299 4.117010 3.319585 15 H 4.118413 3.579904 4.209971 5.059926 4.139555 16 H 3.517239 2.855887 4.054142 4.212650 3.001232 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.072747 1.815066 0.000000 9 C 3.258152 4.118461 3.517219 0.000000 10 C 2.810267 3.579869 2.855681 1.386324 0.000000 11 H 3.518671 4.210347 4.054428 1.073055 2.132514 12 H 4.116845 5.059814 4.212418 1.074207 2.134848 13 H 3.319253 4.139318 3.000735 2.117292 1.075947 14 C 2.283102 2.680059 2.569887 2.419602 1.375292 15 H 2.679994 2.847323 2.706344 3.389051 2.132668 16 H 2.569996 2.706532 3.205944 2.707031 2.126408 11 12 13 14 15 11 H 0.000000 12 H 1.809804 0.000000 13 H 3.062175 2.440156 0.000000 14 C 2.707536 3.382564 2.106682 0.000000 15 H 3.767542 4.261391 2.434653 1.074147 0.000000 16 H 2.553472 3.759989 3.056308 1.072750 1.815072 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 -1.012134 -1.206271 -0.250604 2 6 0 -1.421801 -0.004082 0.305082 3 1 0 -0.830657 -1.269616 -1.306299 4 1 0 -1.289022 -2.132974 0.216808 5 1 0 -1.786892 -0.012634 1.317155 6 6 0 -1.111781 1.211263 -0.259067 7 1 0 -1.406794 2.126786 0.219032 8 1 0 -0.920543 1.282255 -1.312240 9 6 0 1.012253 -1.206221 0.250646 10 6 0 1.421720 -0.003996 -0.305129 11 1 0 0.831256 -1.269644 1.306423 12 1 0 1.288911 -2.132885 -0.216981 13 1 0 1.786483 -0.012501 -1.317323 14 6 0 1.111744 1.211320 0.259095 15 1 0 1.406633 2.126880 -0.219007 16 1 0 0.920621 1.282257 1.312297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561581 3.7272221 2.3545368 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 228.4787357337 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000170 0.000027 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724504. 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) = -231.617500931 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0020 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 -0.030799703 0.009721970 0.000451191 2 6 0.006738511 -0.022265677 -0.000455694 3 1 0.005361195 0.000121247 -0.001356617 4 1 0.002946115 0.000067456 -0.001070931 5 1 -0.000132397 0.000354858 0.000160442 6 6 0.003878768 0.011811323 0.004947069 7 1 -0.001142768 0.000287413 0.000563529 8 1 -0.002152494 -0.000334054 0.000809918 9 6 0.030487889 0.010639905 -0.000444291 10 6 -0.006070448 -0.022452951 0.000434893 11 1 -0.005337958 -0.000040821 0.001347327 12 1 -0.002962027 -0.000021754 0.001077613 13 1 0.000117636 0.000360043 -0.000157874 14 6 -0.004227773 0.011697400 -0.004931588 15 1 0.001134610 0.000323042 -0.000564497 16 1 0.002160843 -0.000269402 -0.000810490 ------------------------------------------------------------------- Cartesian Forces: Max 0.030799703 RMS 0.008686779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014056347 RMS 0.003243503 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06321 0.00000 0.00000 0.00000 0.00807 Eigenvalues --- 0.01714 0.02367 0.02392 0.03547 0.04422 Eigenvalues --- 0.04697 0.05928 0.06138 0.06156 0.06296 Eigenvalues --- 0.06697 0.07329 0.07393 0.07929 0.08007 Eigenvalues --- 0.08098 0.08105 0.08347 0.08866 0.09335 Eigenvalues --- 0.11130 0.13748 0.15263 0.15540 0.16897 Eigenvalues --- 0.22048 0.36484 0.36484 0.36680 0.36680 Eigenvalues --- 0.36694 0.36694 0.36839 0.36840 0.36874 Eigenvalues --- 0.36875 0.44341 0.45918 0.48854 0.48865 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.64647 0.50794 0.11891 0.11890 -0.11740 D4 D41 D19 R1 R10 1 -0.11714 -0.11379 -0.11360 -0.10947 -0.10944 RFO step: Lambda0=4.015503204D-03 Lambda=-3.95636186D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.02635140 RMS(Int)= 0.00872533 Iteration 2 RMS(Cart)= 0.01224429 RMS(Int)= 0.00028940 Iteration 3 RMS(Cart)= 0.00004140 RMS(Int)= 0.00028884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.02013 0.00000 0.00000 0.00004 0.00004 -2.02009 Y9 2.28093 0.00000 0.00000 0.00000 0.00000 2.28094 Z9 0.48043 0.00000 0.00000 0.00015 0.00015 0.48058 R1 2.61976 0.01222 0.00000 -0.00985 -0.00990 2.60986 R2 2.02777 0.00044 0.00000 -0.00017 -0.00017 2.02760 R3 2.02996 0.00031 0.00000 0.00053 0.00053 2.03049 R4 3.94106 -0.01406 0.00000 -0.00447 -0.00445 3.93661 R5 2.03324 0.00011 0.00000 0.00022 0.00022 2.03346 R6 2.59893 -0.01189 0.00000 0.01464 0.01469 2.61363 R7 2.02985 -0.00032 0.00000 0.00034 0.00034 2.03019 R8 2.02720 -0.00040 0.00000 0.00057 0.00057 2.02777 R9 4.31444 -0.00173 0.00000 -0.28594 -0.28596 4.02848 R10 2.61977 0.01221 0.00000 -0.00986 -0.00991 2.60986 R11 2.02778 0.00044 0.00000 -0.00017 -0.00017 2.02761 R12 2.02996 0.00031 0.00000 0.00053 0.00053 2.03049 R13 2.03324 0.00011 0.00000 0.00022 0.00022 2.03346 R14 2.59892 -0.01189 0.00000 0.01464 0.01469 2.61362 R15 2.02984 -0.00032 0.00000 0.00034 0.00034 2.03019 R16 2.02720 -0.00040 0.00000 0.00057 0.00057 2.02777 A1 2.08923 -0.00159 0.00000 -0.00169 -0.00183 2.08740 A2 2.09154 -0.00035 0.00000 -0.00116 -0.00095 2.09059 A3 1.76245 0.00022 0.00000 -0.01486 -0.01479 1.74766 A4 2.00507 -0.00036 0.00000 -0.00222 -0.00236 2.00271 A5 1.64316 0.00399 0.00000 0.00709 0.00712 1.65027 A6 1.71696 0.00084 0.00000 0.01968 0.01956 1.73652 A7 2.06056 -0.00028 0.00000 0.00223 0.00226 2.06283 A8 2.13565 -0.00085 0.00000 -0.01362 -0.01415 2.12150 A9 2.05937 0.00093 0.00000 0.00474 0.00481 2.06418 A10 2.10448 -0.00110 0.00000 -0.01234 -0.01297 2.09151 A11 2.09599 0.00150 0.00000 -0.00695 -0.00837 2.08762 A12 1.69760 0.00087 0.00000 0.04559 0.04577 1.74337 A13 2.01477 0.00026 0.00000 -0.00647 -0.00696 2.00781 A14 1.73802 0.00040 0.00000 -0.00168 -0.00149 1.73652 A15 1.62001 -0.00298 0.00000 0.02125 0.02124 1.64125 A16 1.76234 0.00022 0.00000 -0.01481 -0.01474 1.74760 A17 1.64361 0.00396 0.00000 0.00687 0.00690 1.65051 A18 1.71666 0.00086 0.00000 0.01979 0.01967 1.73633 A19 2.08923 -0.00158 0.00000 -0.00170 -0.00184 2.08738 A20 2.09151 -0.00035 0.00000 -0.00111 -0.00090 2.09061 A21 2.00509 -0.00036 0.00000 -0.00224 -0.00237 2.00272 A22 2.06056 -0.00028 0.00000 0.00223 0.00226 2.06283 A23 2.13564 -0.00085 0.00000 -0.01363 -0.01415 2.12149 A24 2.05935 0.00094 0.00000 0.00475 0.00482 2.06416 A25 1.69751 0.00088 0.00000 0.04561 0.04579 1.74330 A26 1.73795 0.00040 0.00000 -0.00168 -0.00149 1.73646 A27 1.62012 -0.00298 0.00000 0.02122 0.02122 1.64134 A28 2.10450 -0.00110 0.00000 -0.01234 -0.01296 2.09154 A29 2.09598 0.00150 0.00000 -0.00695 -0.00837 2.08761 A30 2.01478 0.00026 0.00000 -0.00646 -0.00695 2.00783 D1 2.92904 -0.00265 0.00000 -0.00146 -0.00145 2.92759 D2 -0.46804 -0.00339 0.00000 -0.03086 -0.03078 -0.49882 D3 0.27041 0.00278 0.00000 0.01092 0.01095 0.28137 D4 -3.12667 0.00205 0.00000 -0.01848 -0.01837 3.13814 D5 -1.58660 0.00175 0.00000 -0.00275 -0.00267 -1.58927 D6 1.29950 0.00101 0.00000 -0.03215 -0.03200 1.26751 D7 -0.97564 0.00050 0.00000 -0.02119 -0.02095 -0.99659 D8 1.14229 -0.00002 0.00000 -0.02411 -0.02402 1.11826 D9 -3.11770 0.00053 0.00000 -0.02201 -0.02181 -3.13951 D10 1.14219 -0.00002 0.00000 -0.02404 -0.02396 1.11823 D11 -3.02307 -0.00054 0.00000 -0.02695 -0.02703 -3.05011 D12 -0.99987 0.00001 0.00000 -0.02486 -0.02482 -1.02470 D13 -3.11786 0.00053 0.00000 -0.02191 -0.02171 -3.13957 D14 -0.99993 0.00001 0.00000 -0.02482 -0.02479 -1.02472 D15 1.02326 0.00056 0.00000 -0.02273 -0.02258 1.00069 D16 -3.09405 0.00182 0.00000 -0.00536 -0.00517 -3.09922 D17 0.45274 -0.00012 0.00000 0.06949 0.06928 0.52202 D18 -1.24963 0.00254 0.00000 0.01856 0.01859 -1.23104 D19 -0.20778 0.00091 0.00000 -0.03509 -0.03487 -0.24265 D20 -2.94418 -0.00103 0.00000 0.03976 0.03958 -2.90460 D21 1.63663 0.00163 0.00000 -0.01118 -0.01112 1.62552 D22 0.94323 0.00186 0.00000 -0.01326 -0.01297 0.93026 D23 3.08635 0.00106 0.00000 -0.01372 -0.01347 3.07288 D24 -1.16546 0.00075 0.00000 -0.01605 -0.01622 -1.18168 D25 3.08637 0.00106 0.00000 -0.01372 -0.01347 3.07289 D26 -1.05370 0.00026 0.00000 -0.01418 -0.01398 -1.06768 D27 0.97768 -0.00005 0.00000 -0.01651 -0.01672 0.96095 D28 -1.16546 0.00075 0.00000 -0.01605 -0.01622 -1.18168 D29 0.97765 -0.00005 0.00000 -0.01651 -0.01672 0.96093 D30 3.00903 -0.00036 0.00000 -0.01884 -0.01947 2.98956 D31 -1.58629 0.00173 0.00000 -0.00283 -0.00275 -1.58904 D32 1.29970 0.00100 0.00000 -0.03220 -0.03204 1.26765 D33 2.92889 -0.00264 0.00000 -0.00131 -0.00130 2.92759 D34 -0.46831 -0.00337 0.00000 -0.03068 -0.03059 -0.49891 D35 0.27027 0.00279 0.00000 0.01102 0.01106 0.28133 D36 -3.12693 0.00205 0.00000 -0.01835 -0.01823 3.13802 D37 -1.24984 0.00255 0.00000 0.01862 0.01865 -1.23119 D38 -3.09412 0.00182 0.00000 -0.00531 -0.00512 -3.09924 D39 0.45261 -0.00012 0.00000 0.06954 0.06933 0.52194 D40 1.63631 0.00164 0.00000 -0.01108 -0.01102 1.62530 D41 -0.20797 0.00092 0.00000 -0.03501 -0.03479 -0.24276 D42 -2.94442 -0.00102 0.00000 0.03984 0.03966 -2.90476 Item Value Threshold Converged? Maximum Force 0.014056 0.000450 NO RMS Force 0.003244 0.000300 NO Maximum Displacement 0.145675 0.001800 NO RMS Displacement 0.037073 0.001200 NO Predicted change in Energy= 2.519978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949861 1.237205 -0.258457 2 6 0 1.363844 0.050696 0.314423 3 1 0 0.768729 1.280691 -1.315122 4 1 0 1.232260 2.172688 0.188362 5 1 0 1.730444 0.075225 1.325812 6 6 0 1.018344 -1.173957 -0.227554 7 1 0 1.322567 -2.080294 0.262531 8 1 0 0.861672 -1.260323 -1.285583 9 6 0 -1.068985 1.207021 0.254310 10 6 0 -1.445689 0.005386 -0.312744 11 1 0 -0.889620 1.261336 1.310780 12 1 0 -1.380168 2.131057 -0.197186 13 1 0 -1.812567 0.013492 -1.324298 14 6 0 -1.062347 -1.205220 0.235303 15 1 0 -1.338088 -2.123014 -0.250291 16 1 0 -0.903238 -1.281407 1.293753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381079 0.000000 3 H 1.072959 2.126609 0.000000 4 H 1.074489 2.129802 1.808587 0.000000 5 H 2.114100 1.076060 3.058199 2.437485 0.000000 6 C 2.412333 1.383071 2.696369 3.379169 2.116717 7 H 3.378778 2.132022 3.753924 4.254588 2.437867 8 H 2.701928 2.128607 2.542885 3.754387 3.059059 9 C 2.083166 2.694319 2.417796 2.496516 3.204042 10 C 2.694250 2.879039 2.744961 3.481339 3.574572 11 H 2.418011 2.745264 3.105778 2.567637 2.876077 12 H 2.496349 3.481271 2.567228 2.641053 4.027639 13 H 3.203825 3.574405 2.875580 4.027560 4.424909 14 C 3.202846 2.733128 3.454911 4.083833 3.260128 15 H 4.065200 3.513453 4.142192 5.025154 4.090507 16 H 3.490951 2.805930 4.020703 4.208684 2.962729 6 7 8 9 10 6 C 0.000000 7 H 1.074329 0.000000 8 H 1.073047 1.811473 0.000000 9 C 3.202842 4.065222 3.490917 0.000000 10 C 2.733050 3.513437 2.805771 1.381081 0.000000 11 H 3.455062 4.142353 4.020807 1.072963 2.126606 12 H 4.083736 5.025097 4.208553 1.074489 2.129818 13 H 3.259899 4.090358 2.962374 2.114103 1.076061 14 C 2.131781 2.540533 2.453157 2.412325 1.383066 15 H 2.540473 2.709962 2.579731 3.378783 2.132033 16 H 2.453243 2.579892 3.125433 2.701886 2.128596 11 12 13 14 15 11 H 0.000000 12 H 1.808594 0.000000 13 H 3.058199 2.437506 0.000000 14 C 2.696365 3.379172 2.116706 0.000000 15 H 3.753917 4.254611 2.437884 1.074328 0.000000 16 H 2.542837 3.754367 3.059058 1.073050 1.811482 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 -1.005912 -1.202320 -0.270308 2 6 0 -1.409178 -0.008086 0.294103 3 1 0 -0.810884 -1.251233 -1.324259 4 1 0 -1.309054 -2.132178 0.174657 5 1 0 -1.790070 -0.024397 1.300363 6 6 0 -1.037112 1.209687 -0.245787 7 1 0 -1.333877 2.121867 0.237991 8 1 0 -0.864491 1.290987 -1.301734 9 6 0 1.005875 -1.202370 0.270337 10 6 0 1.409125 -0.008161 -0.294143 11 1 0 0.811087 -1.251272 1.324338 12 1 0 1.308788 -2.132260 -0.174718 13 1 0 1.789787 -0.024486 -1.300491 14 6 0 1.037213 1.209627 0.245808 15 1 0 1.333959 2.121807 -0.237980 16 1 0 0.864691 1.290899 1.301775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5790843 3.8904419 2.4218353 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 230.3707050055 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000003 0.004796 0.000029 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.617914126 A.U. after 12 cycles NFock= 12 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 -0.012508625 0.004468789 0.000569031 2 6 0.007014550 -0.008485823 -0.000407498 3 1 0.002912214 0.000351633 -0.000754041 4 1 0.000825284 0.000252310 -0.000304923 5 1 -0.000272724 -0.000097694 -0.000033014 6 6 -0.004715832 0.004005942 0.002927954 7 1 0.000376070 -0.000244636 -0.000306534 8 1 0.000710215 -0.000337431 0.000045746 9 6 0.012364603 0.004855019 -0.000592193 10 6 -0.006751781 -0.008693503 0.000449130 11 1 -0.002910503 0.000264978 0.000747418 12 1 -0.000842077 0.000225492 0.000306581 13 1 0.000272456 -0.000088379 0.000035079 14 6 0.004593994 0.004138039 -0.002944747 15 1 -0.000369852 -0.000253842 0.000307438 16 1 -0.000697993 -0.000360893 -0.000045427 ------------------------------------------------------------------- Cartesian Forces: Max 0.012508625 RMS 0.003851494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006127498 RMS 0.001308980 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06461 0.00000 0.00000 0.00000 0.00907 Eigenvalues --- 0.01719 0.02376 0.02409 0.02813 0.03553 Eigenvalues --- 0.04645 0.06015 0.06140 0.06208 0.06313 Eigenvalues --- 0.06800 0.07239 0.07321 0.07946 0.07984 Eigenvalues --- 0.07987 0.08248 0.08416 0.09008 0.09343 Eigenvalues --- 0.11227 0.13975 0.15104 0.15417 0.16897 Eigenvalues --- 0.22058 0.36484 0.36484 0.36680 0.36680 Eigenvalues --- 0.36693 0.36694 0.36839 0.36840 0.36873 Eigenvalues --- 0.36875 0.44260 0.45227 0.48778 0.48863 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D4 R6 1 -0.58834 0.56421 -0.12015 -0.11976 0.11818 R14 D35 D3 R1 R10 1 0.11816 -0.11696 -0.11669 -0.11348 -0.11345 RFO step: Lambda0=2.905690805D-04 Lambda=-2.44787559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03253735 RMS(Int)= 0.00102694 Iteration 2 RMS(Cart)= 0.00107377 RMS(Int)= 0.00051302 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00051302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.02009 0.00000 0.00000 0.00023 0.00023 -2.01986 Y9 2.28094 0.00000 0.00000 0.00002 0.00002 2.28096 Z9 0.48058 0.00000 0.00000 0.00089 0.00089 0.48147 R1 2.60986 0.00613 0.00000 0.00905 0.00894 2.61880 R2 2.02760 0.00027 0.00000 0.00090 0.00090 2.02850 R3 2.03049 0.00031 0.00000 0.00187 0.00187 2.03236 R4 3.93661 -0.00399 0.00000 -0.09196 -0.09191 3.84471 R5 2.03346 -0.00013 0.00000 -0.00082 -0.00082 2.03264 R6 2.61363 -0.00300 0.00000 0.00866 0.00876 2.62239 R7 2.03019 0.00017 0.00000 0.00180 0.00180 2.03199 R8 2.02777 -0.00012 0.00000 0.00021 0.00021 2.02797 R9 4.02848 -0.00189 0.00000 -0.20445 -0.20449 3.82399 R10 2.60986 0.00612 0.00000 0.00903 0.00892 2.61879 R11 2.02761 0.00026 0.00000 0.00089 0.00089 2.02850 R12 2.03049 0.00031 0.00000 0.00187 0.00187 2.03235 R13 2.03346 -0.00013 0.00000 -0.00082 -0.00082 2.03264 R14 2.61362 -0.00300 0.00000 0.00868 0.00877 2.62239 R15 2.03019 0.00017 0.00000 0.00180 0.00180 2.03199 R16 2.02777 -0.00012 0.00000 0.00020 0.00020 2.02797 A1 2.08740 -0.00077 0.00000 -0.01496 -0.01607 2.07132 A2 2.09059 0.00004 0.00000 -0.00113 -0.00136 2.08923 A3 1.74766 0.00021 0.00000 0.01401 0.01432 1.76198 A4 2.00271 -0.00031 0.00000 -0.01338 -0.01415 1.98856 A5 1.65027 0.00172 0.00000 0.03070 0.03096 1.68124 A6 1.73652 0.00031 0.00000 0.01720 0.01685 1.75337 A7 2.06283 0.00023 0.00000 0.00343 0.00324 2.06607 A8 2.12150 -0.00063 0.00000 -0.01842 -0.02010 2.10140 A9 2.06418 0.00012 0.00000 -0.00079 -0.00084 2.06334 A10 2.09151 -0.00074 0.00000 -0.01548 -0.01636 2.07515 A11 2.08762 0.00053 0.00000 -0.00740 -0.00930 2.07832 A12 1.74337 0.00091 0.00000 0.04606 0.04644 1.78981 A13 2.00781 -0.00018 0.00000 -0.01365 -0.01444 1.99337 A14 1.73652 0.00040 0.00000 0.00728 0.00742 1.74394 A15 1.64125 -0.00048 0.00000 0.02499 0.02487 1.66612 A16 1.74760 0.00021 0.00000 0.01412 0.01443 1.76203 A17 1.65051 0.00170 0.00000 0.03022 0.03049 1.68099 A18 1.73633 0.00032 0.00000 0.01751 0.01716 1.75348 A19 2.08738 -0.00077 0.00000 -0.01495 -0.01606 2.07133 A20 2.09061 0.00003 0.00000 -0.00110 -0.00133 2.08929 A21 2.00272 -0.00031 0.00000 -0.01341 -0.01418 1.98854 A22 2.06283 0.00023 0.00000 0.00344 0.00325 2.06607 A23 2.12149 -0.00063 0.00000 -0.01842 -0.02010 2.10139 A24 2.06416 0.00012 0.00000 -0.00077 -0.00081 2.06335 A25 1.74330 0.00092 0.00000 0.04613 0.04651 1.78981 A26 1.73646 0.00041 0.00000 0.00732 0.00746 1.74391 A27 1.64134 -0.00049 0.00000 0.02493 0.02480 1.66614 A28 2.09154 -0.00074 0.00000 -0.01550 -0.01639 2.07515 A29 2.08761 0.00053 0.00000 -0.00738 -0.00929 2.07832 A30 2.00783 -0.00018 0.00000 -0.01366 -0.01444 1.99338 D1 2.92759 -0.00131 0.00000 -0.02497 -0.02470 2.90289 D2 -0.49882 -0.00237 0.00000 -0.08828 -0.08786 -0.58668 D3 0.28137 0.00115 0.00000 0.04520 0.04518 0.32655 D4 3.13814 0.00009 0.00000 -0.01810 -0.01798 3.12017 D5 -1.58927 0.00063 0.00000 0.01567 0.01578 -1.57348 D6 1.26751 -0.00044 0.00000 -0.04764 -0.04737 1.22013 D7 -0.99659 0.00050 0.00000 -0.01963 -0.01901 -1.01559 D8 1.11826 0.00018 0.00000 -0.02450 -0.02415 1.09411 D9 -3.13951 0.00030 0.00000 -0.02850 -0.02814 3.11553 D10 1.11823 0.00018 0.00000 -0.02441 -0.02406 1.09417 D11 -3.05011 -0.00014 0.00000 -0.02928 -0.02919 -3.07930 D12 -1.02470 -0.00002 0.00000 -0.03328 -0.03318 -1.05788 D13 -3.13957 0.00030 0.00000 -0.02833 -0.02797 3.11565 D14 -1.02472 -0.00002 0.00000 -0.03320 -0.03310 -1.05783 D15 1.00069 0.00009 0.00000 -0.03720 -0.03709 0.96359 D16 -3.09922 0.00044 0.00000 0.02277 0.02291 -3.07631 D17 0.52202 0.00140 0.00000 0.11172 0.11129 0.63331 D18 -1.23104 0.00126 0.00000 0.05611 0.05598 -1.17506 D19 -0.24265 -0.00060 0.00000 -0.03992 -0.03951 -0.28216 D20 -2.90460 0.00036 0.00000 0.04903 0.04888 -2.85572 D21 1.62552 0.00022 0.00000 -0.00658 -0.00644 1.61908 D22 0.93026 0.00107 0.00000 -0.02208 -0.02218 0.90808 D23 3.07288 0.00069 0.00000 -0.02189 -0.02177 3.05110 D24 -1.18168 0.00047 0.00000 -0.02922 -0.02961 -1.21128 D25 3.07289 0.00069 0.00000 -0.02189 -0.02177 3.05112 D26 -1.06768 0.00032 0.00000 -0.02170 -0.02137 -1.08905 D27 0.96095 0.00009 0.00000 -0.02903 -0.02920 0.93175 D28 -1.18168 0.00047 0.00000 -0.02920 -0.02959 -1.21128 D29 0.96093 0.00009 0.00000 -0.02901 -0.02919 0.93174 D30 2.98956 -0.00013 0.00000 -0.03634 -0.03702 2.95254 D31 -1.58904 0.00062 0.00000 0.01539 0.01550 -1.57354 D32 1.26765 -0.00044 0.00000 -0.04779 -0.04753 1.22012 D33 2.92759 -0.00131 0.00000 -0.02476 -0.02448 2.90310 D34 -0.49891 -0.00237 0.00000 -0.08794 -0.08752 -0.58642 D35 0.28133 0.00115 0.00000 0.04538 0.04536 0.32669 D36 3.13802 0.00009 0.00000 -0.01780 -0.01768 3.12035 D37 -1.23119 0.00127 0.00000 0.05629 0.05616 -1.17503 D38 -3.09924 0.00044 0.00000 0.02287 0.02301 -3.07623 D39 0.52194 0.00140 0.00000 0.11187 0.11144 0.63338 D40 1.62530 0.00022 0.00000 -0.00628 -0.00614 1.61916 D41 -0.24276 -0.00060 0.00000 -0.03970 -0.03928 -0.28204 D42 -2.90476 0.00036 0.00000 0.04930 0.04914 -2.85562 Item Value Threshold Converged? Maximum Force 0.006127 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.111716 0.001800 NO RMS Displacement 0.032925 0.001200 NO Predicted change in Energy=-1.229290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898928 1.249130 -0.260333 2 6 0 1.347547 0.071949 0.317126 3 1 0 0.742768 1.275236 -1.322028 4 1 0 1.190913 2.194522 0.161131 5 1 0 1.714386 0.105669 1.327705 6 6 0 0.959227 -1.156124 -0.199380 7 1 0 1.271862 -2.053663 0.303526 8 1 0 0.846185 -1.263172 -1.261184 9 6 0 -1.068864 1.207031 0.254781 10 6 0 -1.464521 0.007068 -0.314425 11 1 0 -0.913925 1.247362 1.316209 12 1 0 -1.402729 2.135559 -0.173024 13 1 0 -1.832411 0.017409 -1.325131 14 6 0 -1.021934 -1.198875 0.210509 15 1 0 -1.294151 -2.112910 -0.286148 16 1 0 -0.904422 -1.293435 1.273011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385811 0.000000 3 H 1.073435 2.121434 0.000000 4 H 1.075478 2.134054 1.801577 0.000000 5 H 2.119985 1.075628 3.054997 2.449128 0.000000 6 C 2.406781 1.387709 2.686764 3.377940 2.119994 7 H 3.371269 2.127003 3.742183 4.251342 2.430531 8 H 2.704838 2.127199 2.541243 3.754660 3.054479 9 C 2.034532 2.670456 2.402704 2.467894 3.179724 10 C 2.670494 2.882845 2.737816 3.473102 3.579352 11 H 2.402483 2.737520 3.115398 2.581019 2.865591 12 H 2.467996 3.473147 2.581380 2.615744 4.011115 13 H 3.179803 3.579402 2.865953 4.011145 4.430022 14 C 3.147084 2.690874 3.403538 4.051454 3.230698 15 H 4.014172 3.480822 4.086761 4.992952 4.071598 16 H 3.473882 2.801671 4.005688 4.218122 2.969620 6 7 8 9 10 6 C 0.000000 7 H 1.075282 0.000000 8 H 1.073156 1.803994 0.000000 9 C 3.147048 4.014162 3.473826 0.000000 10 C 2.690874 3.480843 2.801647 1.385803 0.000000 11 H 3.403300 4.086558 4.005462 1.073435 2.121427 12 H 4.051507 4.993007 4.218185 1.075476 2.134077 13 H 3.230748 4.071655 2.969655 2.119983 1.075629 14 C 2.023570 2.449657 2.379051 2.406771 1.387710 15 H 2.449628 2.633562 2.500757 3.371256 2.127001 16 H 2.379071 2.500812 3.080209 2.704841 2.127198 11 12 13 14 15 11 H 0.000000 12 H 1.801566 0.000000 13 H 3.055009 2.449191 0.000000 14 C 2.686693 3.377951 2.120002 0.000000 15 H 3.742132 4.251361 2.430528 1.075281 0.000000 16 H 2.541182 3.754641 3.054475 1.073156 1.803997 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 -0.977052 -1.199254 -0.283848 2 6 0 -1.414358 -0.010309 0.277975 3 1 0 -0.793124 -1.232538 -1.340885 4 1 0 -1.301445 -2.136390 0.132324 5 1 0 -1.808814 -0.032285 1.278424 6 6 0 -0.984775 1.206944 -0.231425 7 1 0 -1.290482 2.113010 0.260327 8 1 0 -0.840937 1.307748 -1.290110 9 6 0 0.976677 -1.199532 0.283831 10 6 0 1.414372 -0.010730 -0.277972 11 1 0 0.792480 -1.232697 1.340824 12 1 0 1.300890 -2.136795 -0.132188 13 1 0 1.808889 -0.032826 -1.278394 14 6 0 0.985150 1.206654 0.231425 15 1 0 1.291096 2.112623 -0.260353 16 1 0 0.841366 1.307509 1.290111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073240 4.0181643 2.4717135 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 231.8449628123 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000003 0.005167 0.000061 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619023813 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0016 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 -0.000406728 0.001139740 -0.000134207 2 6 0.000979654 0.000266725 0.000846938 3 1 0.000183207 0.000609059 -0.000496432 4 1 0.000107415 -0.000164404 0.000656838 5 1 -0.000038571 0.000273409 0.000168896 6 6 -0.002639431 -0.001416994 -0.000330843 7 1 0.001047437 -0.000569776 -0.000816609 8 1 0.000960136 -0.000135283 -0.000763025 9 6 0.000367747 0.001159952 0.000134984 10 6 -0.000992979 0.000214121 -0.000851817 11 1 -0.000227080 0.000603321 0.000494820 12 1 -0.000094934 -0.000174048 -0.000662527 13 1 0.000025695 0.000274008 -0.000169915 14 6 0.002704022 -0.001295257 0.000337422 15 1 -0.001024481 -0.000611364 0.000821821 16 1 -0.000951108 -0.000173210 0.000763656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704022 RMS 0.000846201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530770 RMS 0.000559480 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06500 0.00000 0.00000 0.00000 0.01303 Eigenvalues --- 0.01770 0.02395 0.02435 0.02638 0.03556 Eigenvalues --- 0.04530 0.06013 0.06090 0.06198 0.06433 Eigenvalues --- 0.07044 0.07069 0.07256 0.07828 0.07939 Eigenvalues --- 0.08101 0.08260 0.08569 0.09214 0.09244 Eigenvalues --- 0.11483 0.14385 0.14775 0.15130 0.16952 Eigenvalues --- 0.22076 0.36484 0.36484 0.36680 0.36681 Eigenvalues --- 0.36693 0.36694 0.36839 0.36844 0.36874 Eigenvalues --- 0.36875 0.44283 0.45230 0.48789 0.48865 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.59613 0.55768 0.12068 0.12067 -0.11847 D4 R1 R10 D35 D3 1 -0.11807 -0.11203 -0.11199 -0.11179 -0.11151 RFO step: Lambda0=5.902255763D-06 Lambda=-2.21367923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176877 RMS(Int)= 0.00006106 Iteration 2 RMS(Cart)= 0.00008022 RMS(Int)= 0.00001923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.01986 0.00000 0.00000 0.00255 0.00255 -2.01731 Y9 2.28096 0.00000 0.00000 0.00021 0.00021 2.28117 Z9 0.48147 0.00000 0.00000 0.00990 0.00990 0.49136 R1 2.61880 0.00134 0.00000 0.00362 0.00363 2.62243 R2 2.02850 0.00048 0.00000 0.00128 0.00128 2.02977 R3 2.03236 0.00014 0.00000 0.00035 0.00035 2.03271 R4 3.84471 -0.00019 0.00000 -0.02100 -0.02102 3.82369 R5 2.03264 0.00015 0.00000 0.00043 0.00043 2.03308 R6 2.62239 0.00253 0.00000 0.00369 0.00368 2.62607 R7 2.03199 0.00040 0.00000 0.00100 0.00100 2.03299 R8 2.02797 0.00067 0.00000 0.00173 0.00173 2.02970 R9 3.82399 0.00055 0.00000 0.00953 0.00955 3.83354 R10 2.61879 0.00135 0.00000 0.00363 0.00364 2.62243 R11 2.02850 0.00048 0.00000 0.00128 0.00128 2.02977 R12 2.03235 0.00014 0.00000 0.00035 0.00035 2.03270 R13 2.03264 0.00015 0.00000 0.00043 0.00043 2.03307 R14 2.62239 0.00253 0.00000 0.00369 0.00368 2.62607 R15 2.03199 0.00040 0.00000 0.00100 0.00100 2.03299 R16 2.02797 0.00067 0.00000 0.00173 0.00173 2.02970 A1 2.07132 -0.00015 0.00000 0.00093 0.00092 2.07224 A2 2.08923 0.00006 0.00000 -0.00385 -0.00386 2.08537 A3 1.76198 0.00009 0.00000 0.00507 0.00504 1.76703 A4 1.98856 0.00002 0.00000 -0.00118 -0.00118 1.98737 A5 1.68124 0.00011 0.00000 0.00212 0.00211 1.68334 A6 1.75337 -0.00007 0.00000 0.00038 0.00042 1.75379 A7 2.06607 -0.00031 0.00000 -0.00318 -0.00315 2.06291 A8 2.10140 0.00031 0.00000 0.00391 0.00388 2.10528 A9 2.06334 0.00004 0.00000 -0.00106 -0.00105 2.06229 A10 2.07515 -0.00003 0.00000 -0.00055 -0.00053 2.07463 A11 2.07832 -0.00013 0.00000 0.00003 0.00003 2.07835 A12 1.78981 -0.00043 0.00000 -0.00639 -0.00640 1.78341 A13 1.99337 -0.00041 0.00000 -0.00485 -0.00491 1.98847 A14 1.74394 0.00056 0.00000 0.00723 0.00722 1.75117 A15 1.66612 0.00097 0.00000 0.00945 0.00947 1.67559 A16 1.76203 0.00009 0.00000 0.00506 0.00503 1.76705 A17 1.68099 0.00012 0.00000 0.00223 0.00222 1.68321 A18 1.75348 -0.00007 0.00000 0.00035 0.00039 1.75387 A19 2.07133 -0.00015 0.00000 0.00092 0.00091 2.07223 A20 2.08929 0.00006 0.00000 -0.00387 -0.00388 2.08541 A21 1.98854 0.00002 0.00000 -0.00117 -0.00118 1.98736 A22 2.06607 -0.00031 0.00000 -0.00317 -0.00315 2.06292 A23 2.10139 0.00032 0.00000 0.00392 0.00388 2.10528 A24 2.06335 0.00003 0.00000 -0.00106 -0.00106 2.06230 A25 1.78981 -0.00043 0.00000 -0.00639 -0.00641 1.78340 A26 1.74391 0.00056 0.00000 0.00725 0.00724 1.75115 A27 1.66614 0.00097 0.00000 0.00945 0.00947 1.67561 A28 2.07515 -0.00003 0.00000 -0.00056 -0.00053 2.07462 A29 2.07832 -0.00013 0.00000 0.00004 0.00003 2.07835 A30 1.99338 -0.00041 0.00000 -0.00485 -0.00491 1.98847 D1 2.90289 -0.00025 0.00000 -0.00816 -0.00816 2.89473 D2 -0.58668 -0.00011 0.00000 -0.00944 -0.00945 -0.59613 D3 0.32655 -0.00011 0.00000 0.00008 0.00006 0.32661 D4 3.12017 0.00002 0.00000 -0.00120 -0.00123 3.11894 D5 -1.57348 -0.00012 0.00000 -0.00225 -0.00227 -1.57575 D6 1.22013 0.00002 0.00000 -0.00353 -0.00356 1.21658 D7 -1.01559 0.00057 0.00000 0.01481 0.01481 -1.00079 D8 1.09411 0.00047 0.00000 0.01766 0.01766 1.11177 D9 3.11553 0.00050 0.00000 0.01710 0.01709 3.13262 D10 1.09417 0.00047 0.00000 0.01765 0.01764 1.11182 D11 -3.07930 0.00037 0.00000 0.02049 0.02050 -3.05880 D12 -1.05788 0.00040 0.00000 0.01993 0.01993 -1.03796 D13 3.11565 0.00050 0.00000 0.01706 0.01705 3.13270 D14 -1.05783 0.00040 0.00000 0.01990 0.01990 -1.03792 D15 0.96359 0.00043 0.00000 0.01934 0.01933 0.98292 D16 -3.07631 -0.00080 0.00000 -0.00822 -0.00822 -3.08452 D17 0.63331 0.00042 0.00000 0.00351 0.00350 0.63682 D18 -1.17506 -0.00042 0.00000 -0.00385 -0.00386 -1.17893 D19 -0.28216 -0.00074 0.00000 -0.00991 -0.00992 -0.29207 D20 -2.85572 0.00049 0.00000 0.00182 0.00180 -2.85392 D21 1.61908 -0.00035 0.00000 -0.00554 -0.00556 1.61352 D22 0.90808 0.00020 0.00000 0.00836 0.00833 0.91642 D23 3.05110 0.00023 0.00000 0.00825 0.00822 3.05932 D24 -1.21128 0.00014 0.00000 0.00689 0.00690 -1.20439 D25 3.05112 0.00023 0.00000 0.00825 0.00821 3.05933 D26 -1.08905 0.00025 0.00000 0.00814 0.00810 -1.08095 D27 0.93175 0.00017 0.00000 0.00678 0.00678 0.93853 D28 -1.21128 0.00014 0.00000 0.00690 0.00690 -1.20438 D29 0.93174 0.00017 0.00000 0.00679 0.00678 0.93853 D30 2.95254 0.00008 0.00000 0.00543 0.00547 2.95801 D31 -1.57354 -0.00011 0.00000 -0.00226 -0.00228 -1.57581 D32 1.22012 0.00002 0.00000 -0.00353 -0.00355 1.21657 D33 2.90310 -0.00026 0.00000 -0.00829 -0.00829 2.89482 D34 -0.58642 -0.00012 0.00000 -0.00956 -0.00957 -0.59599 D35 0.32669 -0.00012 0.00000 0.00001 -0.00001 0.32668 D36 3.12035 0.00002 0.00000 -0.00126 -0.00129 3.11906 D37 -1.17503 -0.00042 0.00000 -0.00386 -0.00387 -1.17890 D38 -3.07623 -0.00081 0.00000 -0.00824 -0.00824 -3.08447 D39 0.63338 0.00042 0.00000 0.00350 0.00349 0.63686 D40 1.61916 -0.00036 0.00000 -0.00554 -0.00556 1.61360 D41 -0.28204 -0.00074 0.00000 -0.00992 -0.00993 -0.29197 D42 -2.85562 0.00049 0.00000 0.00182 0.00180 -2.85382 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.048603 0.001800 NO RMS Displacement 0.011765 0.001200 NO Predicted change in Energy=-1.082813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890729 1.253189 -0.247286 2 6 0 1.344344 0.069323 0.317067 3 1 0 0.739146 1.293799 -1.309871 4 1 0 1.183356 2.192839 0.186851 5 1 0 1.712662 0.096281 1.327555 6 6 0 0.959396 -1.158325 -0.208137 7 1 0 1.284476 -2.058426 0.283297 8 1 0 0.846525 -1.258939 -1.271514 9 6 0 -1.067514 1.207144 0.260018 10 6 0 -1.465000 0.003239 -0.304260 11 1 0 -0.917865 1.254849 1.322582 12 1 0 -1.404061 2.131994 -0.174071 13 1 0 -1.834242 0.012797 -1.314723 14 6 0 -1.022769 -1.204933 0.221002 15 1 0 -1.305161 -2.119339 -0.270408 16 1 0 -0.905314 -1.300092 1.284384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387732 0.000000 3 H 1.074110 2.124273 0.000000 4 H 1.075662 2.133587 1.801602 0.000000 5 H 2.119937 1.075858 3.055781 2.444775 0.000000 6 C 2.412808 1.389656 2.697265 3.381785 2.121272 7 H 3.376884 2.128859 3.751397 4.253561 2.432402 8 H 2.713260 2.129717 2.555283 3.762320 3.056464 9 C 2.023411 2.667387 2.395012 2.458326 3.178526 10 C 2.667410 2.877990 2.745006 3.471214 3.573375 11 H 2.394891 2.744836 3.110790 2.566095 2.874365 12 H 2.458398 3.471248 2.566311 2.613177 4.014096 13 H 3.178593 3.573422 2.874598 4.014125 4.423700 14 C 3.150100 2.690016 3.419295 4.051297 3.224934 15 H 4.024476 3.486438 4.112078 4.999668 4.070591 16 H 3.477215 2.805701 4.020283 4.215173 2.967409 6 7 8 9 10 6 C 0.000000 7 H 1.075810 0.000000 8 H 1.074073 1.802337 0.000000 9 C 3.150075 4.024468 3.477168 0.000000 10 C 2.690012 3.486445 2.805676 1.387729 0.000000 11 H 3.419154 4.111959 4.020141 1.074110 2.124264 12 H 4.051331 4.999704 4.215204 1.075660 2.133603 13 H 3.224976 4.070631 2.967438 2.119940 1.075857 14 C 2.028623 2.460835 2.392652 2.412807 1.389657 15 H 2.460822 2.648871 2.524333 3.376880 2.128857 16 H 2.392668 2.524366 3.098911 2.713275 2.129720 11 12 13 14 15 11 H 0.000000 12 H 1.801594 0.000000 13 H 3.055784 2.444819 0.000000 14 C 2.697223 3.381797 2.121275 0.000000 15 H 3.751368 4.253574 2.432391 1.075810 0.000000 16 H 2.555257 3.762320 3.056459 1.074072 1.802338 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 -0.973420 -1.202921 -0.276203 2 6 0 -1.411856 -0.008653 0.278143 3 1 0 -0.798347 -1.247130 -1.335026 4 1 0 -1.298105 -2.135383 0.150578 5 1 0 -1.803939 -0.026874 1.279846 6 6 0 -0.985995 1.209543 -0.237401 7 1 0 -1.300984 2.117087 0.246865 8 1 0 -0.846259 1.307433 -1.297837 9 6 0 0.973129 -1.203138 0.276190 10 6 0 1.411861 -0.008976 -0.278139 11 1 0 0.797903 -1.247265 1.334992 12 1 0 1.297671 -2.135693 -0.150493 13 1 0 1.804005 -0.027283 -1.279816 14 6 0 0.986281 1.209322 0.237400 15 1 0 1.301462 2.116787 -0.246887 16 1 0 0.846587 1.307258 1.297837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889814 4.0266849 2.4691514 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 231.6936540925 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000469 -0.000018 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619174600 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 -0.001073173 0.000358496 -0.000526823 2 6 0.000899720 -0.001561834 0.000263549 3 1 0.000416740 0.000409624 -0.000117788 4 1 0.000204063 -0.000198769 0.000490303 5 1 -0.000059363 0.000073362 0.000042201 6 6 -0.000651964 0.000828592 0.000257087 7 1 0.000352047 -0.000157820 -0.000367246 8 1 -0.000024250 0.000250548 -0.000065700 9 6 0.001060044 0.000407176 0.000532670 10 6 -0.000828359 -0.001603909 -0.000263912 11 1 -0.000444066 0.000389806 0.000119305 12 1 -0.000190899 -0.000208573 -0.000494979 13 1 0.000056738 0.000076831 -0.000042756 14 6 0.000614335 0.000859020 -0.000259980 15 1 -0.000346123 -0.000174220 0.000368262 16 1 0.000014510 0.000251671 0.000065807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603909 RMS 0.000544482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679347 RMS 0.000224188 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06599 0.00000 0.00000 0.00015 0.00528 Eigenvalues --- 0.01522 0.02002 0.02395 0.02478 0.03550 Eigenvalues --- 0.04533 0.06030 0.06108 0.06215 0.06387 Eigenvalues --- 0.07002 0.07061 0.07301 0.07752 0.07955 Eigenvalues --- 0.08041 0.08321 0.08435 0.09081 0.09227 Eigenvalues --- 0.11491 0.14554 0.14780 0.15137 0.16972 Eigenvalues --- 0.22073 0.36484 0.36484 0.36674 0.36680 Eigenvalues --- 0.36691 0.36694 0.36839 0.36840 0.36868 Eigenvalues --- 0.36875 0.44265 0.45225 0.48768 0.48863 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.59108 0.56855 0.12353 0.12351 -0.11483 D4 R1 R10 D35 D3 1 -0.11450 -0.11376 -0.11372 -0.11217 -0.11196 RFO step: Lambda0=2.212029116D-06 Lambda=-3.69771468D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.08359848 RMS(Int)= 0.00912169 Iteration 2 RMS(Cart)= 0.02635444 RMS(Int)= 0.00018188 Iteration 3 RMS(Cart)= 0.00024153 RMS(Int)= 0.00014201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.01731 0.00000 0.00000 0.07350 0.07350 -1.94381 Y9 2.28117 0.00000 0.00000 0.00611 0.00611 2.28728 Z9 0.49136 0.00000 0.00000 0.28530 0.28530 0.77666 R1 2.62243 0.00068 0.00000 0.00053 0.00054 2.62297 R2 2.02977 0.00007 0.00000 0.00044 0.00044 2.03022 R3 2.03271 0.00008 0.00000 0.00065 0.00065 2.03335 R4 3.82369 -0.00003 0.00000 -0.02221 -0.02220 3.80149 R5 2.03308 0.00002 0.00000 0.00032 0.00032 2.03339 R6 2.62607 -0.00063 0.00000 -0.00243 -0.00244 2.62363 R7 2.03299 0.00007 0.00000 0.00078 0.00078 2.03376 R8 2.02970 0.00004 0.00000 0.00067 0.00067 2.03037 R9 3.83354 0.00009 0.00000 -0.01637 -0.01638 3.81716 R10 2.62243 0.00068 0.00000 0.00054 0.00055 2.62298 R11 2.02977 0.00007 0.00000 0.00045 0.00045 2.03022 R12 2.03270 0.00008 0.00000 0.00065 0.00065 2.03336 R13 2.03307 0.00002 0.00000 0.00032 0.00032 2.03339 R14 2.62607 -0.00063 0.00000 -0.00244 -0.00245 2.62362 R15 2.03299 0.00007 0.00000 0.00078 0.00078 2.03376 R16 2.02970 0.00004 0.00000 0.00067 0.00067 2.03037 A1 2.07224 -0.00004 0.00000 0.00481 0.00471 2.07695 A2 2.08537 -0.00016 0.00000 -0.01664 -0.01666 2.06871 A3 1.76703 0.00007 0.00000 0.01594 0.01551 1.78254 A4 1.98737 0.00003 0.00000 -0.00131 -0.00143 1.98595 A5 1.68334 0.00018 0.00000 0.00307 0.00308 1.68643 A6 1.75379 0.00007 0.00000 0.00510 0.00544 1.75923 A7 2.06291 0.00009 0.00000 0.00237 0.00247 2.06538 A8 2.10528 -0.00024 0.00000 -0.00633 -0.00663 2.09865 A9 2.06229 0.00011 0.00000 0.00075 0.00085 2.06314 A10 2.07463 -0.00027 0.00000 -0.00268 -0.00258 2.07205 A11 2.07835 0.00015 0.00000 -0.00128 -0.00123 2.07712 A12 1.78341 0.00012 0.00000 -0.00668 -0.00716 1.77624 A13 1.98847 -0.00002 0.00000 -0.00180 -0.00192 1.98655 A14 1.75117 0.00021 0.00000 0.00791 0.00813 1.75930 A15 1.67559 -0.00005 0.00000 0.00986 0.00996 1.68556 A16 1.76705 0.00007 0.00000 0.01590 0.01547 1.78252 A17 1.68321 0.00019 0.00000 0.00332 0.00333 1.68654 A18 1.75387 0.00007 0.00000 0.00496 0.00529 1.75916 A19 2.07223 -0.00004 0.00000 0.00482 0.00472 2.07695 A20 2.08541 -0.00016 0.00000 -0.01669 -0.01670 2.06870 A21 1.98736 0.00003 0.00000 -0.00130 -0.00141 1.98595 A22 2.06292 0.00009 0.00000 0.00237 0.00246 2.06539 A23 2.10528 -0.00024 0.00000 -0.00633 -0.00662 2.09866 A24 2.06230 0.00011 0.00000 0.00074 0.00083 2.06313 A25 1.78340 0.00012 0.00000 -0.00669 -0.00717 1.77623 A26 1.75115 0.00021 0.00000 0.00793 0.00815 1.75931 A27 1.67561 -0.00005 0.00000 0.00984 0.00995 1.68556 A28 2.07462 -0.00027 0.00000 -0.00268 -0.00257 2.07205 A29 2.07835 0.00015 0.00000 -0.00127 -0.00123 2.07713 A30 1.98847 -0.00002 0.00000 -0.00180 -0.00192 1.98655 D1 2.89473 -0.00027 0.00000 -0.03032 -0.03023 2.86450 D2 -0.59613 -0.00037 0.00000 -0.04039 -0.04042 -0.63654 D3 0.32661 0.00005 0.00000 -0.00515 -0.00526 0.32135 D4 3.11894 -0.00005 0.00000 -0.01522 -0.01545 3.10349 D5 -1.57575 -0.00002 0.00000 -0.01525 -0.01523 -1.59098 D6 1.21658 -0.00012 0.00000 -0.02532 -0.02542 1.19116 D7 -1.00079 0.00014 0.00000 0.04434 0.04439 -0.95640 D8 1.11177 0.00017 0.00000 0.05440 0.05442 1.16619 D9 3.13262 0.00027 0.00000 0.05498 0.05498 -3.09558 D10 1.11182 0.00017 0.00000 0.05433 0.05435 1.16617 D11 -3.05880 0.00020 0.00000 0.06438 0.06438 -2.99442 D12 -1.03796 0.00029 0.00000 0.06496 0.06495 -0.97301 D13 3.13270 0.00026 0.00000 0.05486 0.05486 -3.09562 D14 -1.03792 0.00029 0.00000 0.06491 0.06490 -0.97303 D15 0.98292 0.00039 0.00000 0.06549 0.06546 1.04839 D16 -3.08452 -0.00020 0.00000 -0.02106 -0.02091 -3.10543 D17 0.63682 0.00008 0.00000 -0.00979 -0.00979 0.62703 D18 -1.17893 0.00002 0.00000 -0.01696 -0.01681 -1.19574 D19 -0.29207 -0.00030 0.00000 -0.03081 -0.03076 -0.32284 D20 -2.85392 -0.00002 0.00000 -0.01954 -0.01965 -2.87357 D21 1.61352 -0.00008 0.00000 -0.02671 -0.02666 1.58686 D22 0.91642 0.00052 0.00000 0.05322 0.05316 0.96957 D23 3.05932 0.00034 0.00000 0.05090 0.05083 3.11015 D24 -1.20439 0.00035 0.00000 0.05315 0.05316 -1.15122 D25 3.05933 0.00034 0.00000 0.05090 0.05083 3.11016 D26 -1.08095 0.00017 0.00000 0.04858 0.04850 -1.03245 D27 0.93853 0.00018 0.00000 0.05082 0.05083 0.98936 D28 -1.20438 0.00035 0.00000 0.05314 0.05316 -1.15122 D29 0.93853 0.00018 0.00000 0.05083 0.05084 0.98936 D30 2.95801 0.00018 0.00000 0.05307 0.05316 3.01117 D31 -1.57581 -0.00002 0.00000 -0.01519 -0.01516 -1.59097 D32 1.21657 -0.00012 0.00000 -0.02529 -0.02539 1.19118 D33 2.89482 -0.00027 0.00000 -0.03053 -0.03043 2.86439 D34 -0.59599 -0.00037 0.00000 -0.04063 -0.04066 -0.63665 D35 0.32668 0.00004 0.00000 -0.00531 -0.00542 0.32126 D36 3.11906 -0.00005 0.00000 -0.01542 -0.01565 3.10341 D37 -1.17890 0.00002 0.00000 -0.01701 -0.01686 -1.19576 D38 -3.08447 -0.00020 0.00000 -0.02113 -0.02098 -3.10545 D39 0.63686 0.00008 0.00000 -0.00987 -0.00987 0.62700 D40 1.61360 -0.00009 0.00000 -0.02680 -0.02675 1.58685 D41 -0.29197 -0.00030 0.00000 -0.03092 -0.03087 -0.32285 D42 -2.85382 -0.00002 0.00000 -0.01965 -0.01976 -2.87358 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.339463 0.001800 NO RMS Displacement 0.106669 0.001200 NO Predicted change in Energy=-2.144845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907587 1.258667 -0.132675 2 6 0 1.371030 0.034738 0.329719 3 1 0 0.737497 1.387144 -1.185660 4 1 0 1.234829 2.153952 0.366487 5 1 0 1.782072 -0.013605 1.322965 6 6 0 0.936413 -1.145216 -0.258813 7 1 0 1.285268 -2.081579 0.140910 8 1 0 0.759577 -1.164673 -1.318409 9 6 0 -1.028618 1.210377 0.410991 10 6 0 -1.465273 0.027777 -0.169860 11 1 0 -0.860392 1.238612 1.471710 12 1 0 -1.376134 2.142859 0.001724 13 1 0 -1.876211 0.068074 -1.163508 14 6 0 -1.003952 -1.194327 0.300454 15 1 0 -1.332387 -2.094425 -0.189657 16 1 0 -0.825571 -1.313802 1.353212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388016 0.000000 3 H 1.074344 2.127613 0.000000 4 H 1.076005 2.123905 1.801248 0.000000 5 H 2.121859 1.076025 3.057193 2.431590 0.000000 6 C 2.407363 1.388364 2.703971 3.371137 2.120779 7 H 3.372644 2.126453 3.753914 4.241834 2.433225 8 H 2.701934 2.128095 2.555362 3.752067 3.057337 9 C 2.011664 2.673395 2.387405 2.452653 3.198406 10 C 2.673376 2.879973 2.780634 3.478339 3.574281 11 H 2.387510 2.780773 3.104340 2.539551 2.927932 12 H 2.452598 3.478313 2.539374 2.636342 4.046020 13 H 3.198384 3.574271 2.927781 4.046028 4.424054 14 C 3.139867 2.674322 3.450387 4.028335 3.193989 15 H 4.032859 3.480165 4.171062 4.994857 4.039516 16 H 3.439374 2.773293 4.022954 4.152613 2.913972 6 7 8 9 10 6 C 0.000000 7 H 1.076221 0.000000 8 H 1.074426 1.801854 0.000000 9 C 3.139874 4.032863 3.439379 0.000000 10 C 2.674308 3.480148 2.773276 1.388020 0.000000 11 H 3.450487 4.171157 4.023039 1.074347 2.127618 12 H 4.028299 4.994828 4.152563 1.076006 2.123902 13 H 3.193964 4.039488 2.913939 2.121867 1.076025 14 C 2.019953 2.460325 2.394082 2.407370 1.388362 15 H 2.460332 2.638476 2.552417 3.372650 2.126450 16 H 2.394083 2.552410 3.110063 2.701942 2.128098 11 12 13 14 15 11 H 0.000000 12 H 1.801253 0.000000 13 H 3.057192 2.431579 0.000000 14 C 2.704006 3.371138 2.120773 0.000000 15 H 3.753939 4.241829 2.433214 1.076222 0.000000 16 H 2.555401 3.752086 3.057337 1.074428 1.801855 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 -0.973313 -1.204015 -0.253570 2 6 0 -1.413062 0.000767 0.277194 3 1 0 -0.824949 -1.282454 -1.314725 4 1 0 -1.301702 -2.119072 0.207534 5 1 0 -1.804422 0.004781 1.279517 6 6 0 -0.975607 1.203334 -0.261341 7 1 0 -1.305457 2.122725 0.190512 8 1 0 -0.818845 1.272890 -1.321991 9 6 0 0.973376 -1.203974 0.253577 10 6 0 1.413047 0.000836 -0.277198 11 1 0 0.825138 -1.282448 1.314751 12 1 0 1.301752 -2.119005 -0.207591 13 1 0 1.804393 0.004877 -1.279527 14 6 0 0.975549 1.203383 0.261343 15 1 0 1.305362 2.122788 -0.190510 16 1 0 0.818784 1.272935 1.321995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6054927 4.0388062 2.4783840 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 231.9734887898 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000537 -0.000070 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619277217 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0016 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 0.000086693 0.002756540 0.000220501 2 6 -0.000572954 -0.001879969 -0.000252163 3 1 0.000026675 -0.000226387 0.000046982 4 1 -0.000443363 0.000627859 -0.000319033 5 1 0.000041187 0.000135872 -0.000247046 6 6 0.001561644 -0.001262496 0.000425690 7 1 -0.000590898 -0.000296899 -0.000208480 8 1 -0.000118353 0.000148512 0.000245227 9 6 -0.000152292 0.002760925 0.000049527 10 6 0.000611818 -0.001879635 0.000069514 11 1 -0.000013954 -0.000221365 -0.000072780 12 1 0.000426349 0.000602395 0.000382288 13 1 -0.000042066 0.000110852 0.000258607 14 6 -0.001533361 -0.001248670 -0.000547693 15 1 0.000598478 -0.000302624 0.000178805 16 1 0.000114397 0.000175091 -0.000229943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760925 RMS 0.000846254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761343 RMS 0.000535799 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06561 -0.00040 0.00000 0.00000 0.00599 Eigenvalues --- 0.01549 0.02032 0.02399 0.02481 0.03560 Eigenvalues --- 0.04523 0.06047 0.06133 0.06241 0.06393 Eigenvalues --- 0.07035 0.07043 0.07328 0.07721 0.07969 Eigenvalues --- 0.08006 0.08346 0.08432 0.09061 0.09263 Eigenvalues --- 0.11544 0.14656 0.14712 0.15080 0.16956 Eigenvalues --- 0.22077 0.36484 0.36484 0.36674 0.36680 Eigenvalues --- 0.36691 0.36694 0.36839 0.36840 0.36868 Eigenvalues --- 0.36875 0.44289 0.45192 0.48783 0.48853 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 R1 1 -0.58830 0.57237 0.12405 0.12404 -0.11335 R10 D36 D4 D35 D3 1 -0.11332 -0.11317 -0.11287 -0.11195 -0.11176 RFO step: Lambda0=7.283373499D-06 Lambda=-4.57527598D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.06466015 RMS(Int)= 0.00944916 Iteration 2 RMS(Cart)= 0.02798652 RMS(Int)= 0.00012044 Iteration 3 RMS(Cart)= 0.00026283 RMS(Int)= 0.00000345 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.94381 0.00000 0.00000 0.07461 0.07461 -1.86920 Y9 2.28728 0.00000 0.00000 0.00617 0.00617 2.29346 Z9 0.77666 0.00000 0.00000 0.28964 0.28964 1.06630 R1 2.62297 0.00276 0.00000 0.00425 0.00425 2.62722 R2 2.03022 -0.00008 0.00000 -0.00022 -0.00022 2.02999 R3 2.03335 0.00024 0.00000 0.00062 0.00062 2.03398 R4 3.80149 -0.00018 0.00000 0.01022 0.01022 3.81172 R5 2.03339 -0.00022 0.00000 -0.00054 -0.00054 2.03285 R6 2.62363 0.00085 0.00000 0.00235 0.00235 2.62598 R7 2.03376 -0.00001 0.00000 0.00003 0.00003 2.03380 R8 2.03037 -0.00023 0.00000 -0.00052 -0.00052 2.02985 R9 3.81716 0.00019 0.00000 -0.00498 -0.00499 3.81217 R10 2.62298 0.00276 0.00000 0.00425 0.00425 2.62723 R11 2.03022 -0.00008 0.00000 -0.00023 -0.00023 2.03000 R12 2.03336 0.00024 0.00000 0.00062 0.00062 2.03398 R13 2.03339 -0.00022 0.00000 -0.00054 -0.00054 2.03285 R14 2.62362 0.00085 0.00000 0.00235 0.00235 2.62598 R15 2.03376 -0.00001 0.00000 0.00003 0.00003 2.03380 R16 2.03037 -0.00023 0.00000 -0.00052 -0.00052 2.02985 A1 2.07695 -0.00042 0.00000 -0.00356 -0.00357 2.07338 A2 2.06871 0.00080 0.00000 0.00758 0.00757 2.07629 A3 1.78254 -0.00037 0.00000 -0.00280 -0.00280 1.77974 A4 1.98595 -0.00017 0.00000 -0.00071 -0.00072 1.98523 A5 1.68643 0.00028 0.00000 -0.00121 -0.00122 1.68521 A6 1.75923 -0.00028 0.00000 -0.00205 -0.00204 1.75719 A7 2.06538 -0.00056 0.00000 -0.00241 -0.00241 2.06297 A8 2.09865 0.00088 0.00000 0.00426 0.00426 2.10291 A9 2.06314 -0.00025 0.00000 -0.00089 -0.00089 2.06225 A10 2.07205 0.00065 0.00000 0.00552 0.00552 2.07757 A11 2.07712 -0.00032 0.00000 -0.00341 -0.00341 2.07371 A12 1.77624 -0.00013 0.00000 0.00101 0.00100 1.77725 A13 1.98655 -0.00008 0.00000 -0.00092 -0.00093 1.98562 A14 1.75930 -0.00029 0.00000 -0.00240 -0.00241 1.75689 A15 1.68556 -0.00006 0.00000 -0.00107 -0.00107 1.68449 A16 1.78252 -0.00037 0.00000 -0.00280 -0.00280 1.77972 A17 1.68654 0.00027 0.00000 -0.00126 -0.00127 1.68527 A18 1.75916 -0.00028 0.00000 -0.00203 -0.00203 1.75714 A19 2.07695 -0.00042 0.00000 -0.00356 -0.00357 2.07339 A20 2.06870 0.00080 0.00000 0.00758 0.00758 2.07628 A21 1.98595 -0.00017 0.00000 -0.00071 -0.00072 1.98523 A22 2.06539 -0.00056 0.00000 -0.00242 -0.00242 2.06297 A23 2.09866 0.00088 0.00000 0.00425 0.00425 2.10291 A24 2.06313 -0.00024 0.00000 -0.00088 -0.00088 2.06225 A25 1.77623 -0.00013 0.00000 0.00102 0.00101 1.77724 A26 1.75931 -0.00030 0.00000 -0.00241 -0.00241 1.75689 A27 1.68556 -0.00006 0.00000 -0.00107 -0.00107 1.68448 A28 2.07205 0.00065 0.00000 0.00552 0.00552 2.07757 A29 2.07713 -0.00032 0.00000 -0.00342 -0.00341 2.07371 A30 1.98655 -0.00008 0.00000 -0.00092 -0.00093 1.98563 D1 2.86450 0.00011 0.00000 0.00140 0.00140 2.86590 D2 -0.63654 0.00028 0.00000 0.00416 0.00416 -0.63238 D3 0.32135 -0.00020 0.00000 -0.00426 -0.00426 0.31709 D4 3.10349 -0.00003 0.00000 -0.00149 -0.00150 3.10199 D5 -1.59098 0.00005 0.00000 -0.00313 -0.00312 -1.59410 D6 1.19116 0.00022 0.00000 -0.00037 -0.00036 1.19080 D7 -0.95640 0.00080 0.00000 0.00314 0.00314 -0.95326 D8 1.16619 0.00034 0.00000 -0.00177 -0.00177 1.16442 D9 -3.09558 0.00017 0.00000 -0.00330 -0.00330 -3.09888 D10 1.16617 0.00034 0.00000 -0.00177 -0.00177 1.16440 D11 -2.99442 -0.00012 0.00000 -0.00669 -0.00669 -3.00111 D12 -0.97301 -0.00029 0.00000 -0.00821 -0.00821 -0.98122 D13 -3.09562 0.00017 0.00000 -0.00329 -0.00329 -3.09891 D14 -0.97303 -0.00029 0.00000 -0.00821 -0.00821 -0.98124 D15 1.04839 -0.00046 0.00000 -0.00974 -0.00974 1.03865 D16 -3.10543 0.00021 0.00000 -0.00001 -0.00001 -3.10544 D17 0.62703 -0.00022 0.00000 -0.00185 -0.00185 0.62518 D18 -1.19574 0.00004 0.00000 0.00002 0.00002 -1.19571 D19 -0.32284 0.00031 0.00000 0.00245 0.00245 -0.32039 D20 -2.87357 -0.00012 0.00000 0.00061 0.00061 -2.87296 D21 1.58686 0.00014 0.00000 0.00247 0.00248 1.58933 D22 0.96957 -0.00072 0.00000 -0.00474 -0.00474 0.96483 D23 3.11015 -0.00017 0.00000 0.00071 0.00071 3.11087 D24 -1.15122 -0.00033 0.00000 -0.00107 -0.00106 -1.15229 D25 3.11016 -0.00017 0.00000 0.00071 0.00071 3.11087 D26 -1.03245 0.00038 0.00000 0.00616 0.00616 -1.02629 D27 0.98936 0.00022 0.00000 0.00438 0.00438 0.99374 D28 -1.15122 -0.00033 0.00000 -0.00107 -0.00107 -1.15229 D29 0.98936 0.00022 0.00000 0.00438 0.00438 0.99374 D30 3.01117 0.00006 0.00000 0.00260 0.00260 3.01378 D31 -1.59097 0.00005 0.00000 -0.00311 -0.00310 -1.59407 D32 1.19118 0.00021 0.00000 -0.00037 -0.00036 1.19082 D33 2.86439 0.00011 0.00000 0.00147 0.00147 2.86586 D34 -0.63665 0.00028 0.00000 0.00421 0.00421 -0.63244 D35 0.32126 -0.00019 0.00000 -0.00421 -0.00421 0.31705 D36 3.10341 -0.00003 0.00000 -0.00147 -0.00147 3.10194 D37 -1.19576 0.00004 0.00000 0.00002 0.00003 -1.19574 D38 -3.10545 0.00021 0.00000 0.00000 0.00000 -3.10546 D39 0.62700 -0.00022 0.00000 -0.00185 -0.00185 0.62515 D40 1.58685 0.00014 0.00000 0.00245 0.00245 1.58930 D41 -0.32285 0.00031 0.00000 0.00242 0.00242 -0.32043 D42 -2.87358 -0.00012 0.00000 0.00058 0.00058 -2.87300 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.397993 0.001800 NO RMS Displacement 0.090025 0.001200 NO Predicted change in Energy=-9.881877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930402 1.265502 -0.053214 2 6 0 1.393275 0.014480 0.338618 3 1 0 0.720279 1.437257 -1.092595 4 1 0 1.283921 2.138622 0.467535 5 1 0 1.842320 -0.079534 1.311619 6 6 0 0.922369 -1.137111 -0.280331 7 1 0 1.271244 -2.095210 0.064082 8 1 0 0.705294 -1.107873 -1.331913 9 6 0 -0.989135 1.213645 0.564262 10 6 0 -1.458461 0.058013 -0.049817 11 1 0 -0.778685 1.191057 1.617431 12 1 0 -1.337701 2.169230 0.212333 13 1 0 -1.907489 0.146161 -1.023374 14 6 0 -0.994013 -1.189940 0.347562 15 1 0 -1.347821 -2.066897 -0.166299 16 1 0 -0.777299 -1.354916 1.386610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390267 0.000000 3 H 1.074227 2.127344 0.000000 4 H 1.076334 2.130859 1.801003 0.000000 5 H 2.122142 1.075737 3.056121 2.438135 0.000000 6 C 2.413337 1.389608 2.707025 3.379415 2.121105 7 H 3.379989 2.130975 3.757631 4.253031 2.438325 8 H 2.705301 2.126892 2.556400 3.756668 3.055908 9 C 2.017075 2.676712 2.391082 2.455957 3.201249 10 C 2.676697 2.878398 2.781476 3.480984 3.573175 11 H 2.391145 2.781565 3.106726 2.544500 2.928752 12 H 2.455917 3.480966 2.544386 2.634192 4.046962 13 H 3.201212 3.573150 2.928631 4.046951 4.423144 14 C 3.145344 2.673919 3.451812 4.035182 3.194869 15 H 4.038314 3.478603 4.173028 5.001421 4.038670 16 H 3.443243 2.772168 4.023111 4.159102 2.914554 6 7 8 9 10 6 C 0.000000 7 H 1.076239 0.000000 8 H 1.074151 1.801093 0.000000 9 C 3.145352 4.038319 3.443257 0.000000 10 C 2.673913 3.478597 2.772165 1.390268 0.000000 11 H 3.451876 4.173087 4.023171 1.074228 2.127346 12 H 4.035160 5.001402 4.159077 1.076334 2.130855 13 H 3.194839 4.038645 2.914521 2.122142 1.075737 14 C 2.017315 2.455863 2.390610 2.413338 1.389607 15 H 2.455865 2.629331 2.548268 3.379990 2.130975 16 H 2.390607 2.548263 3.106361 2.705297 2.126892 11 12 13 14 15 11 H 0.000000 12 H 1.801006 0.000000 13 H 3.056119 2.438122 0.000000 14 C 2.707042 3.379412 2.121101 0.000000 15 H 3.757642 4.253027 2.438326 1.076238 0.000000 16 H 2.556414 3.756671 3.055910 1.074152 1.801094 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 -0.975989 -1.207220 -0.253950 2 6 0 -1.412237 0.001214 0.277292 3 1 0 -0.826605 -1.282107 -1.315100 4 1 0 -1.301160 -2.125479 0.203825 5 1 0 -1.804176 0.004144 1.279084 6 6 0 -0.974814 1.206111 -0.259265 7 1 0 -1.300751 2.127533 0.191329 8 1 0 -0.818822 1.274277 -1.319841 9 6 0 0.976092 -1.207146 0.253957 10 6 0 1.412228 0.001324 -0.277297 11 1 0 0.826787 -1.282062 1.315117 12 1 0 1.301292 -2.125374 -0.203861 13 1 0 1.804133 0.004285 -1.279101 14 6 0 0.974720 1.206186 0.259268 15 1 0 1.300587 2.127635 -0.191323 16 1 0 0.818719 1.274336 1.319844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882096 4.0396363 2.4728638 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 231.7801264778 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000202 -0.000007 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619316023 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.000308106 -0.000344257 0.000077376 2 6 -0.000258023 0.000113637 -0.000086958 3 1 -0.000186169 -0.000007531 -0.000041630 4 1 -0.000108564 -0.000205305 -0.000028771 5 1 0.000058489 0.000042407 0.000074931 6 6 0.000573168 0.000261512 -0.000043665 7 1 -0.000115635 0.000182085 0.000100602 8 1 -0.000045644 -0.000039824 -0.000094212 9 6 -0.000311328 -0.000321827 -0.000140909 10 6 0.000258191 0.000095291 0.000107135 11 1 0.000190363 -0.000016106 0.000038227 12 1 0.000105242 -0.000207918 -0.000007361 13 1 -0.000058462 0.000055636 -0.000066009 14 6 -0.000571432 0.000252029 0.000091895 15 1 0.000117165 0.000196689 -0.000065973 16 1 0.000044532 -0.000056519 0.000085322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573168 RMS 0.000191214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516173 RMS 0.000124925 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06565 -0.00038 0.00000 0.00000 0.00600 Eigenvalues --- 0.01550 0.02030 0.02397 0.02481 0.03553 Eigenvalues --- 0.04518 0.06028 0.06121 0.06240 0.06395 Eigenvalues --- 0.07041 0.07044 0.07318 0.07728 0.07983 Eigenvalues --- 0.08002 0.08355 0.08421 0.09081 0.09257 Eigenvalues --- 0.11529 0.14708 0.14740 0.15100 0.16976 Eigenvalues --- 0.22075 0.36484 0.36485 0.36675 0.36680 Eigenvalues --- 0.36693 0.36694 0.36839 0.36841 0.36869 Eigenvalues --- 0.36875 0.44277 0.45232 0.48852 0.48859 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.58822 0.57269 0.12393 0.12391 -0.11358 R1 R10 D4 D35 D3 1 -0.11352 -0.11349 -0.11328 -0.11247 -0.11228 RFO step: Lambda0=5.522927244D-07 Lambda=-3.75501320D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.06483612 RMS(Int)= 0.00951688 Iteration 2 RMS(Cart)= 0.02873900 RMS(Int)= 0.00012107 Iteration 3 RMS(Cart)= 0.00026181 RMS(Int)= 0.00000070 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.86920 0.00000 0.00000 0.07475 0.07475 -1.79444 Y9 2.29346 0.00000 0.00000 0.00615 0.00615 2.29961 Z9 1.06630 0.00000 0.00000 0.29025 0.29025 1.35655 R1 2.62722 -0.00052 0.00000 -0.00196 -0.00196 2.62526 R2 2.02999 0.00008 0.00000 0.00029 0.00029 2.03029 R3 2.03398 -0.00022 0.00000 -0.00082 -0.00082 2.03316 R4 3.81172 -0.00007 0.00000 0.00741 0.00741 3.81913 R5 2.03285 0.00009 0.00000 0.00039 0.00039 2.03324 R6 2.62598 -0.00039 0.00000 -0.00153 -0.00153 2.62445 R7 2.03380 -0.00017 0.00000 -0.00060 -0.00060 2.03320 R8 2.02985 0.00010 0.00000 0.00042 0.00042 2.03027 R9 3.81217 0.00029 0.00000 0.00232 0.00232 3.81449 R10 2.62723 -0.00052 0.00000 -0.00196 -0.00196 2.62526 R11 2.03000 0.00008 0.00000 0.00029 0.00029 2.03029 R12 2.03398 -0.00022 0.00000 -0.00082 -0.00082 2.03316 R13 2.03285 0.00009 0.00000 0.00039 0.00039 2.03324 R14 2.62598 -0.00039 0.00000 -0.00153 -0.00153 2.62444 R15 2.03380 -0.00017 0.00000 -0.00060 -0.00060 2.03320 R16 2.02985 0.00010 0.00000 0.00042 0.00042 2.03027 A1 2.07338 0.00011 0.00000 0.00149 0.00149 2.07487 A2 2.07629 -0.00009 0.00000 -0.00116 -0.00116 2.07513 A3 1.77974 0.00006 0.00000 -0.00044 -0.00044 1.77930 A4 1.98523 0.00005 0.00000 0.00166 0.00166 1.98689 A5 1.68521 -0.00012 0.00000 -0.00194 -0.00194 1.68327 A6 1.75719 -0.00006 0.00000 -0.00108 -0.00108 1.75611 A7 2.06297 -0.00001 0.00000 0.00101 0.00101 2.06398 A8 2.10291 -0.00012 0.00000 -0.00276 -0.00276 2.10015 A9 2.06225 0.00012 0.00000 0.00196 0.00196 2.06421 A10 2.07757 -0.00004 0.00000 -0.00104 -0.00104 2.07653 A11 2.07371 0.00005 0.00000 0.00061 0.00061 2.07432 A12 1.77725 0.00000 0.00000 0.00031 0.00031 1.77755 A13 1.98562 0.00003 0.00000 0.00081 0.00081 1.98643 A14 1.75689 -0.00003 0.00000 -0.00056 -0.00056 1.75633 A15 1.68449 -0.00003 0.00000 -0.00038 -0.00038 1.68411 A16 1.77972 0.00007 0.00000 -0.00044 -0.00044 1.77928 A17 1.68527 -0.00012 0.00000 -0.00196 -0.00196 1.68332 A18 1.75714 -0.00006 0.00000 -0.00107 -0.00107 1.75607 A19 2.07339 0.00011 0.00000 0.00149 0.00149 2.07488 A20 2.07628 -0.00009 0.00000 -0.00116 -0.00116 2.07512 A21 1.98523 0.00005 0.00000 0.00167 0.00166 1.98690 A22 2.06297 -0.00001 0.00000 0.00100 0.00100 2.06397 A23 2.10291 -0.00012 0.00000 -0.00276 -0.00276 2.10015 A24 2.06225 0.00012 0.00000 0.00196 0.00196 2.06420 A25 1.77724 0.00000 0.00000 0.00031 0.00031 1.77755 A26 1.75689 -0.00003 0.00000 -0.00057 -0.00057 1.75633 A27 1.68448 -0.00003 0.00000 -0.00037 -0.00037 1.68411 A28 2.07757 -0.00004 0.00000 -0.00103 -0.00103 2.07654 A29 2.07371 0.00005 0.00000 0.00060 0.00060 2.07431 A30 1.98563 0.00003 0.00000 0.00081 0.00081 1.98643 D1 2.86590 0.00008 0.00000 0.00195 0.00195 2.86785 D2 -0.63238 0.00009 0.00000 0.00301 0.00301 -0.62938 D3 0.31709 -0.00004 0.00000 -0.00220 -0.00220 0.31489 D4 3.10199 -0.00004 0.00000 -0.00114 -0.00115 3.10085 D5 -1.59410 0.00002 0.00000 -0.00011 -0.00011 -1.59421 D6 1.19080 0.00003 0.00000 0.00095 0.00095 1.19175 D7 -0.95326 -0.00016 0.00000 -0.00261 -0.00261 -0.95587 D8 1.16442 -0.00007 0.00000 -0.00178 -0.00178 1.16264 D9 -3.09888 -0.00007 0.00000 -0.00079 -0.00079 -3.09967 D10 1.16440 -0.00007 0.00000 -0.00177 -0.00177 1.16263 D11 -3.00111 0.00002 0.00000 -0.00093 -0.00094 -3.00204 D12 -0.98122 0.00002 0.00000 0.00005 0.00005 -0.98118 D13 -3.09891 -0.00007 0.00000 -0.00079 -0.00079 -3.09970 D14 -0.98124 0.00002 0.00000 0.00005 0.00005 -0.98119 D15 1.03865 0.00002 0.00000 0.00103 0.00103 1.03968 D16 -3.10544 0.00010 0.00000 -0.00093 -0.00093 -3.10637 D17 0.62518 0.00001 0.00000 -0.00189 -0.00189 0.62329 D18 -1.19571 0.00004 0.00000 -0.00185 -0.00185 -1.19756 D19 -0.32039 0.00008 0.00000 -0.00006 -0.00006 -0.32046 D20 -2.87296 -0.00001 0.00000 -0.00102 -0.00102 -2.87399 D21 1.58933 0.00002 0.00000 -0.00098 -0.00098 1.58835 D22 0.96483 0.00005 0.00000 0.00357 0.00357 0.96840 D23 3.11087 -0.00001 0.00000 0.00235 0.00235 3.11321 D24 -1.15229 0.00001 0.00000 0.00297 0.00297 -1.14932 D25 3.11087 -0.00001 0.00000 0.00234 0.00234 3.11321 D26 -1.02629 -0.00007 0.00000 0.00113 0.00113 -1.02516 D27 0.99374 -0.00005 0.00000 0.00175 0.00175 0.99549 D28 -1.15229 0.00001 0.00000 0.00296 0.00296 -1.14932 D29 0.99374 -0.00005 0.00000 0.00175 0.00175 0.99549 D30 3.01378 -0.00003 0.00000 0.00237 0.00237 3.01614 D31 -1.59407 0.00002 0.00000 -0.00010 -0.00010 -1.59417 D32 1.19082 0.00003 0.00000 0.00095 0.00094 1.19176 D33 2.86586 0.00009 0.00000 0.00198 0.00198 2.86784 D34 -0.63244 0.00009 0.00000 0.00302 0.00302 -0.62942 D35 0.31705 -0.00004 0.00000 -0.00218 -0.00218 0.31487 D36 3.10194 -0.00004 0.00000 -0.00113 -0.00113 3.10081 D37 -1.19574 0.00004 0.00000 -0.00184 -0.00184 -1.19758 D38 -3.10546 0.00010 0.00000 -0.00093 -0.00093 -3.10639 D39 0.62515 0.00001 0.00000 -0.00189 -0.00189 0.62326 D40 1.58930 0.00002 0.00000 -0.00099 -0.00099 1.58831 D41 -0.32043 0.00008 0.00000 -0.00007 -0.00007 -0.32050 D42 -2.87300 -0.00001 0.00000 -0.00103 -0.00103 -2.87404 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.391894 0.001800 NO RMS Displacement 0.091313 0.001200 NO Predicted change in Energy=-2.418833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949266 1.274628 0.028307 2 6 0 1.410797 0.004434 0.350100 3 1 0 0.699833 1.492628 -0.993728 4 1 0 1.332122 2.120193 0.572371 5 1 0 1.895479 -0.135824 1.300396 6 6 0 0.901414 -1.112296 -0.299668 7 1 0 1.250562 -2.088040 -0.010480 8 1 0 0.643982 -1.034351 -1.339826 9 6 0 -0.949579 1.216899 0.717855 10 6 0 -1.455839 0.095588 0.072628 11 1 0 -0.697441 1.146392 1.759850 12 1 0 -1.298380 2.190046 0.419714 13 1 0 -1.940580 0.230598 -0.878398 14 6 0 -0.991057 -1.171514 0.400019 15 1 0 -1.374369 -2.021941 -0.136130 16 1 0 -0.736104 -1.382058 1.422244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 H 1.074382 2.127455 0.000000 4 H 1.075902 2.128857 1.801748 0.000000 5 H 2.122005 1.075943 3.056866 2.436597 0.000000 6 C 2.409827 1.388797 2.703328 3.375640 2.121761 7 H 3.376361 2.129351 3.753832 4.249187 2.438331 8 H 2.701179 2.126718 2.551181 3.752490 3.056856 9 C 2.020995 2.678935 2.392928 2.458305 3.203681 10 C 2.678923 2.881475 2.781323 3.481593 3.576632 11 H 2.392975 2.781391 3.107161 2.545098 2.928893 12 H 2.458272 3.481579 2.545008 2.635854 4.047964 13 H 3.203641 3.576602 2.928788 4.047947 4.426822 14 C 3.144302 2.674743 3.449535 4.032642 3.196158 15 H 4.036543 3.478472 4.170129 4.998434 4.038930 16 H 3.441150 2.771469 4.020281 4.155190 2.914306 6 7 8 9 10 6 C 0.000000 7 H 1.075923 0.000000 8 H 1.074372 1.801489 0.000000 9 C 3.144309 4.036547 3.441165 0.000000 10 C 2.674739 3.478468 2.771468 1.389229 0.000000 11 H 3.449584 4.170172 4.020329 1.074383 2.127457 12 H 4.032626 4.998419 4.155176 1.075902 2.128854 13 H 3.196126 4.038904 2.914270 2.122003 1.075943 14 C 2.018543 2.456295 2.391490 2.409826 1.388796 15 H 2.456295 2.628769 2.549110 3.376362 2.129353 16 H 2.391489 2.549108 3.107180 2.701169 2.126716 11 12 13 14 15 11 H 0.000000 12 H 1.801751 0.000000 13 H 3.056865 2.436586 0.000000 14 C 2.703339 3.375637 2.121759 0.000000 15 H 3.753839 4.249185 2.438337 1.075922 0.000000 16 H 2.551183 3.752486 3.056857 1.074372 1.801489 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 -0.977872 -1.205483 -0.254526 2 6 0 -1.413662 0.001348 0.278015 3 1 0 -0.826305 -1.279903 -1.315557 4 1 0 -1.302000 -2.123285 0.203888 5 1 0 -1.805824 0.003984 1.279940 6 6 0 -0.975265 1.204336 -0.259929 7 1 0 -1.300640 2.125879 0.190071 8 1 0 -0.818271 1.271260 -1.320660 9 6 0 0.977960 -1.205419 0.254533 10 6 0 1.413656 0.001442 -0.278020 11 1 0 0.826454 -1.279860 1.315571 12 1 0 1.302116 -2.123195 -0.203915 13 1 0 1.805777 0.004104 -1.279961 14 6 0 0.975186 1.204399 0.259932 15 1 0 1.300499 2.125966 -0.190062 16 1 0 0.818185 1.271304 1.320662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977289 4.0314404 2.4733959 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 231.8086368140 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000058 0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619313826 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 0.000379980 0.000263180 0.000154044 2 6 -0.000447518 0.000583821 -0.000057868 3 1 -0.000072038 -0.000049203 0.000146389 4 1 -0.000117308 0.000233902 -0.000050305 5 1 -0.000039933 -0.000001988 -0.000119584 6 6 0.000037914 -0.000826020 -0.000199254 7 1 -0.000110378 -0.000148737 0.000004341 8 1 0.000089489 -0.000045067 0.000085047 9 6 -0.000370320 0.000309184 -0.000078539 10 6 0.000469038 0.000531446 0.000208739 11 1 0.000073833 -0.000011207 -0.000155440 12 1 0.000123997 0.000207524 0.000111702 13 1 0.000038392 -0.000035333 0.000114919 14 6 -0.000068977 -0.000847622 -0.000026067 15 1 0.000105246 -0.000146176 -0.000044692 16 1 -0.000091418 -0.000017704 -0.000093430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847622 RMS 0.000264184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788271 RMS 0.000182577 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06570 -0.00008 0.00000 0.00000 0.00599 Eigenvalues --- 0.01553 0.02029 0.02397 0.02481 0.03559 Eigenvalues --- 0.04521 0.06033 0.06127 0.06235 0.06401 Eigenvalues --- 0.07040 0.07045 0.07318 0.07730 0.07986 Eigenvalues --- 0.08004 0.08358 0.08420 0.09087 0.09251 Eigenvalues --- 0.11527 0.14731 0.14734 0.15099 0.16957 Eigenvalues --- 0.22075 0.36484 0.36486 0.36676 0.36680 Eigenvalues --- 0.36694 0.36694 0.36839 0.36842 0.36869 Eigenvalues --- 0.36875 0.44290 0.45225 0.48853 0.48881 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.58795 0.57270 0.12391 0.12390 -0.11376 R1 R10 D4 D35 D3 1 -0.11351 -0.11348 -0.11346 -0.11269 -0.11250 RFO step: Lambda0=6.605968390D-07 Lambda=-8.51269977D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.078 Iteration 1 RMS(Cart)= 0.06445904 RMS(Int)= 0.00952382 Iteration 2 RMS(Cart)= 0.02931877 RMS(Int)= 0.00011772 Iteration 3 RMS(Cart)= 0.00025548 RMS(Int)= 0.00000011 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.79444 0.00000 0.00000 0.07478 0.07478 -1.71966 Y9 2.29961 0.00000 0.00000 0.00611 0.00611 2.30571 Z9 1.35655 0.00000 0.00000 0.29044 0.29044 1.64699 R1 2.62526 0.00025 0.00000 0.00072 0.00072 2.62598 R2 2.03029 -0.00013 0.00000 -0.00021 -0.00021 2.03008 R3 2.03316 0.00012 0.00000 0.00019 0.00019 2.03335 R4 3.81913 -0.00013 0.00000 -0.00212 -0.00212 3.81701 R5 2.03324 -0.00012 0.00000 -0.00022 -0.00022 2.03302 R6 2.62445 0.00079 0.00000 0.00052 0.00052 2.62496 R7 2.03320 0.00010 0.00000 0.00019 0.00019 2.03339 R8 2.03027 -0.00011 0.00000 -0.00015 -0.00015 2.03011 R9 3.81449 -0.00012 0.00000 -0.00057 -0.00057 3.81392 R10 2.62526 0.00025 0.00000 0.00072 0.00072 2.62598 R11 2.03029 -0.00013 0.00000 -0.00021 -0.00021 2.03008 R12 2.03316 0.00012 0.00000 0.00019 0.00019 2.03335 R13 2.03324 -0.00012 0.00000 -0.00022 -0.00022 2.03302 R14 2.62444 0.00079 0.00000 0.00052 0.00052 2.62496 R15 2.03320 0.00010 0.00000 0.00019 0.00019 2.03339 R16 2.03027 -0.00011 0.00000 -0.00015 -0.00015 2.03012 A1 2.07487 -0.00009 0.00000 -0.00079 -0.00079 2.07408 A2 2.07513 0.00025 0.00000 0.00115 0.00115 2.07628 A3 1.77930 -0.00010 0.00000 -0.00028 -0.00028 1.77902 A4 1.98689 -0.00006 0.00000 -0.00026 -0.00026 1.98663 A5 1.68327 0.00000 0.00000 0.00042 0.00042 1.68369 A6 1.75611 -0.00008 0.00000 -0.00036 -0.00036 1.75575 A7 2.06398 -0.00016 0.00000 -0.00058 -0.00058 2.06339 A8 2.10015 0.00039 0.00000 0.00108 0.00108 2.10123 A9 2.06421 -0.00019 0.00000 -0.00043 -0.00043 2.06378 A10 2.07653 0.00028 0.00000 0.00089 0.00089 2.07743 A11 2.07432 -0.00018 0.00000 -0.00052 -0.00052 2.07380 A12 1.77755 -0.00016 0.00000 -0.00015 -0.00015 1.77740 A13 1.98643 -0.00005 0.00000 -0.00027 -0.00027 1.98616 A14 1.75633 -0.00008 0.00000 -0.00010 -0.00010 1.75623 A15 1.68411 0.00014 0.00000 0.00001 0.00001 1.68413 A16 1.77928 -0.00010 0.00000 -0.00027 -0.00027 1.77901 A17 1.68332 0.00000 0.00000 0.00040 0.00040 1.68372 A18 1.75607 -0.00008 0.00000 -0.00035 -0.00035 1.75572 A19 2.07488 -0.00009 0.00000 -0.00080 -0.00080 2.07408 A20 2.07512 0.00025 0.00000 0.00115 0.00115 2.07627 A21 1.98690 -0.00006 0.00000 -0.00026 -0.00026 1.98664 A22 2.06397 -0.00016 0.00000 -0.00058 -0.00058 2.06339 A23 2.10015 0.00039 0.00000 0.00108 0.00108 2.10122 A24 2.06420 -0.00019 0.00000 -0.00043 -0.00043 2.06377 A25 1.77755 -0.00016 0.00000 -0.00015 -0.00015 1.77740 A26 1.75633 -0.00008 0.00000 -0.00010 -0.00009 1.75623 A27 1.68411 0.00014 0.00000 0.00001 0.00001 1.68412 A28 2.07654 0.00028 0.00000 0.00089 0.00089 2.07743 A29 2.07431 -0.00018 0.00000 -0.00052 -0.00052 2.07380 A30 1.98643 -0.00005 0.00000 -0.00027 -0.00027 1.98616 D1 2.86785 0.00008 0.00000 0.00026 0.00026 2.86812 D2 -0.62938 0.00016 0.00000 0.00036 0.00036 -0.62901 D3 0.31489 -0.00007 0.00000 0.00017 0.00017 0.31506 D4 3.10085 0.00001 0.00000 0.00027 0.00027 3.10111 D5 -1.59421 -0.00001 0.00000 0.00031 0.00031 -1.59390 D6 1.19175 0.00007 0.00000 0.00041 0.00041 1.19215 D7 -0.95587 0.00025 0.00000 0.00011 0.00011 -0.95576 D8 1.16264 0.00013 0.00000 -0.00067 -0.00067 1.16197 D9 -3.09967 0.00005 0.00000 -0.00091 -0.00091 -3.10058 D10 1.16263 0.00013 0.00000 -0.00066 -0.00066 1.16196 D11 -3.00204 0.00001 0.00000 -0.00145 -0.00145 -3.00349 D12 -0.98118 -0.00007 0.00000 -0.00169 -0.00169 -0.98286 D13 -3.09970 0.00005 0.00000 -0.00090 -0.00090 -3.10060 D14 -0.98119 -0.00007 0.00000 -0.00168 -0.00168 -0.98287 D15 1.03968 -0.00015 0.00000 -0.00192 -0.00192 1.03776 D16 -3.10637 0.00000 0.00000 0.00038 0.00038 -3.10598 D17 0.62329 -0.00008 0.00000 0.00027 0.00027 0.62356 D18 -1.19756 -0.00009 0.00000 0.00054 0.00054 -1.19702 D19 -0.32046 0.00009 0.00000 0.00045 0.00045 -0.32001 D20 -2.87399 0.00001 0.00000 0.00034 0.00034 -2.87364 D21 1.58835 0.00000 0.00000 0.00060 0.00060 1.58896 D22 0.96840 -0.00039 0.00000 -0.00190 -0.00190 0.96650 D23 3.11321 -0.00017 0.00000 -0.00102 -0.00102 3.11219 D24 -1.14932 -0.00021 0.00000 -0.00132 -0.00132 -1.15064 D25 3.11321 -0.00017 0.00000 -0.00102 -0.00102 3.11219 D26 -1.02516 0.00005 0.00000 -0.00015 -0.00015 -1.02531 D27 0.99549 0.00001 0.00000 -0.00045 -0.00045 0.99504 D28 -1.14932 -0.00021 0.00000 -0.00132 -0.00132 -1.15065 D29 0.99549 0.00001 0.00000 -0.00045 -0.00045 0.99504 D30 3.01614 -0.00002 0.00000 -0.00074 -0.00074 3.01540 D31 -1.59417 -0.00001 0.00000 0.00030 0.00030 -1.59387 D32 1.19176 0.00007 0.00000 0.00040 0.00040 1.19216 D33 2.86784 0.00008 0.00000 0.00028 0.00028 2.86812 D34 -0.62942 0.00016 0.00000 0.00038 0.00038 -0.62904 D35 0.31487 -0.00007 0.00000 0.00018 0.00018 0.31506 D36 3.10081 0.00001 0.00000 0.00028 0.00028 3.10109 D37 -1.19758 -0.00009 0.00000 0.00054 0.00054 -1.19704 D38 -3.10639 0.00000 0.00000 0.00039 0.00039 -3.10600 D39 0.62326 -0.00008 0.00000 0.00028 0.00028 0.62355 D40 1.58831 0.00000 0.00000 0.00061 0.00061 1.58892 D41 -0.32050 0.00009 0.00000 0.00046 0.00046 -0.32005 D42 -2.87404 0.00001 0.00000 0.00035 0.00035 -2.87368 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.396390 0.001800 NO RMS Displacement 0.091756 0.001200 NO Predicted change in Energy=-1.018876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960801 1.289545 0.113163 2 6 0 1.419901 0.001930 0.362739 3 1 0 0.675626 1.552876 -0.888533 4 1 0 1.372725 2.108048 0.677213 5 1 0 1.938189 -0.183174 1.287141 6 6 0 0.874837 -1.081938 -0.313759 7 1 0 1.223514 -2.072600 -0.079568 8 1 0 0.579953 -0.957290 -1.339237 9 6 0 -0.910007 1.220131 0.871548 10 6 0 -1.452533 0.132035 0.198698 11 1 0 -0.619773 1.101727 1.899073 12 1 0 -1.258442 2.208956 0.629475 13 1 0 -1.970941 0.312868 -0.726481 14 6 0 -0.990667 -1.153054 0.453141 15 1 0 -1.403036 -1.975977 -0.104157 16 1 0 -0.700431 -1.410147 1.455022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389609 0.000000 3 H 1.074273 2.127219 0.000000 4 H 1.076002 2.129989 1.801590 0.000000 5 H 2.121889 1.075827 3.056385 2.437511 0.000000 6 C 2.411138 1.389070 2.704126 3.377267 2.121644 7 H 3.377896 2.130230 3.754821 4.251212 2.438972 8 H 2.702366 2.126580 2.552101 3.753779 3.056456 9 C 2.019874 2.677941 2.392245 2.457037 3.202219 10 C 2.677934 2.880054 2.780274 3.480760 3.575061 11 H 2.392272 2.780314 3.106822 2.544734 2.927218 12 H 2.457018 3.480751 2.544682 2.633534 4.046388 13 H 3.202189 3.575037 2.927149 4.046373 4.425159 14 C 3.144854 2.674509 3.449446 4.033686 3.196001 15 H 4.037151 3.478373 4.169998 4.999465 4.039014 16 H 3.442182 2.771796 4.020608 4.157002 2.914784 6 7 8 9 10 6 C 0.000000 7 H 1.076026 0.000000 8 H 1.074291 1.801348 0.000000 9 C 3.144860 4.037154 3.442196 0.000000 10 C 2.674508 3.478372 2.771799 1.389609 0.000000 11 H 3.449475 4.170022 4.020640 1.074273 2.127220 12 H 4.033678 4.999457 4.156998 1.076002 2.129986 13 H 3.195978 4.038997 2.914761 2.121887 1.075827 14 C 2.018242 2.456001 2.391190 2.411136 1.389069 15 H 2.456002 2.628442 2.548606 3.377896 2.130231 16 H 2.391187 2.548602 3.106823 2.702357 2.126578 11 12 13 14 15 11 H 0.000000 12 H 1.801592 0.000000 13 H 3.056385 2.437503 0.000000 14 C 2.704130 3.377264 2.121643 0.000000 15 H 3.754823 4.251210 2.438978 1.076025 0.000000 16 H 2.552098 3.753774 3.056457 1.074291 1.801348 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 -0.977257 -1.206072 -0.254691 2 6 0 -1.412954 0.001198 0.277926 3 1 0 -0.825810 -1.279714 -1.315683 4 1 0 -1.300979 -2.124524 0.202946 5 1 0 -1.804887 0.003359 1.279818 6 6 0 -0.975261 1.205060 -0.259341 7 1 0 -1.300330 2.126671 0.190987 8 1 0 -0.818898 1.272374 -1.320057 9 6 0 0.977331 -1.206018 0.254695 10 6 0 1.412951 0.001277 -0.277929 11 1 0 0.825920 -1.279674 1.315691 12 1 0 1.301085 -2.124448 -0.202962 13 1 0 1.804852 0.003459 -1.279834 14 6 0 0.975193 1.205113 0.259342 15 1 0 1.300210 2.126745 -0.190978 16 1 0 0.818823 1.272410 1.320059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940379 4.0346662 2.4733039 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 231.8009511952 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000049 0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619318318 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000285011 -0.000121280 0.000098314 2 6 -0.000265811 0.000535576 -0.000010788 3 1 -0.000088105 0.000017929 0.000052840 4 1 -0.000041688 0.000064623 -0.000035125 5 1 0.000003756 -0.000024124 -0.000022007 6 6 0.000127508 -0.000394711 -0.000193096 7 1 -0.000066598 -0.000007024 0.000062264 8 1 0.000040927 -0.000063635 0.000006568 9 6 -0.000292008 -0.000059631 -0.000131928 10 6 0.000302619 0.000480155 0.000191505 11 1 0.000091263 0.000029025 -0.000044897 12 1 0.000044794 0.000045491 0.000055846 13 1 -0.000006612 -0.000030212 0.000012818 14 6 -0.000156298 -0.000427858 0.000047338 15 1 0.000067014 0.000010345 -0.000062127 16 1 -0.000045773 -0.000054668 -0.000027525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535576 RMS 0.000171656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365747 RMS 0.000080237 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06570 -0.00002 0.00000 0.00000 0.00599 Eigenvalues --- 0.01553 0.02029 0.02397 0.02480 0.03557 Eigenvalues --- 0.04520 0.06031 0.06125 0.06236 0.06399 Eigenvalues --- 0.07039 0.07046 0.07317 0.07731 0.07986 Eigenvalues --- 0.08004 0.08357 0.08419 0.09088 0.09250 Eigenvalues --- 0.11524 0.14729 0.14738 0.15102 0.16963 Eigenvalues --- 0.22075 0.36484 0.36486 0.36676 0.36680 Eigenvalues --- 0.36694 0.36694 0.36839 0.36842 0.36869 Eigenvalues --- 0.36875 0.44284 0.45229 0.48853 0.48882 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.58796 0.57274 0.12390 0.12389 -0.11378 R1 R10 D4 D35 D3 1 -0.11352 -0.11349 -0.11348 -0.11272 -0.11253 RFO step: Lambda0=1.568446397D-07 Lambda=-1.88896855D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.077 Iteration 1 RMS(Cart)= 0.06547547 RMS(Int)= 0.00952824 Iteration 2 RMS(Cart)= 0.02806559 RMS(Int)= 0.00011284 Iteration 3 RMS(Cart)= 0.00024424 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.71966 0.00000 0.00000 -0.07477 -0.07477 -1.79443 Y9 2.30571 0.00000 0.00000 -0.00616 -0.00616 2.29955 Z9 1.64699 0.00000 0.00000 -0.29046 -0.29046 1.35652 R1 2.62598 -0.00011 0.00000 0.00025 0.00025 2.62623 R2 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03000 R3 2.03335 0.00001 0.00000 0.00009 0.00009 2.03344 R4 3.81701 -0.00003 0.00000 -0.00079 -0.00079 3.81622 R5 2.03302 -0.00001 0.00000 -0.00008 -0.00008 2.03293 R6 2.62496 0.00037 0.00000 0.00025 0.00025 2.62521 R7 2.03339 0.00000 0.00000 0.00008 0.00008 2.03347 R8 2.03011 -0.00002 0.00000 -0.00008 -0.00008 2.03004 R9 3.81392 0.00004 0.00000 -0.00023 -0.00023 3.81370 R10 2.62598 -0.00011 0.00000 0.00025 0.00025 2.62623 R11 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03000 R12 2.03335 0.00001 0.00000 0.00009 0.00009 2.03344 R13 2.03302 -0.00001 0.00000 -0.00008 -0.00008 2.03293 R14 2.62496 0.00037 0.00000 0.00025 0.00025 2.62521 R15 2.03339 0.00000 0.00000 0.00008 0.00008 2.03347 R16 2.03012 -0.00002 0.00000 -0.00008 -0.00008 2.03004 A1 2.07408 0.00000 0.00000 -0.00024 -0.00024 2.07384 A2 2.07628 0.00007 0.00000 0.00046 0.00046 2.07674 A3 1.77902 -0.00002 0.00000 -0.00017 -0.00017 1.77885 A4 1.98663 -0.00003 0.00000 -0.00016 -0.00016 1.98647 A5 1.68369 -0.00004 0.00000 0.00005 0.00005 1.68373 A6 1.75575 -0.00003 0.00000 0.00000 0.00000 1.75574 A7 2.06339 -0.00005 0.00000 -0.00026 -0.00026 2.06313 A8 2.10123 0.00015 0.00000 0.00060 0.00060 2.10183 A9 2.06378 -0.00008 0.00000 -0.00027 -0.00027 2.06351 A10 2.07743 0.00012 0.00000 0.00030 0.00030 2.07773 A11 2.07380 -0.00007 0.00000 -0.00014 -0.00014 2.07366 A12 1.77740 -0.00009 0.00000 -0.00003 -0.00003 1.77736 A13 1.98616 -0.00002 0.00000 -0.00008 -0.00008 1.98608 A14 1.75623 -0.00004 0.00000 -0.00006 -0.00006 1.75617 A15 1.68413 0.00007 0.00000 -0.00006 -0.00006 1.68407 A16 1.77901 -0.00002 0.00000 -0.00017 -0.00017 1.77884 A17 1.68372 -0.00005 0.00000 0.00004 0.00004 1.68376 A18 1.75572 -0.00003 0.00000 0.00000 0.00000 1.75572 A19 2.07408 0.00000 0.00000 -0.00024 -0.00024 2.07384 A20 2.07627 0.00007 0.00000 0.00046 0.00046 2.07674 A21 1.98664 -0.00003 0.00000 -0.00016 -0.00016 1.98647 A22 2.06339 -0.00005 0.00000 -0.00026 -0.00026 2.06313 A23 2.10122 0.00015 0.00000 0.00060 0.00060 2.10183 A24 2.06377 -0.00008 0.00000 -0.00027 -0.00027 2.06351 A25 1.77740 -0.00009 0.00000 -0.00003 -0.00003 1.77736 A26 1.75623 -0.00004 0.00000 -0.00006 -0.00006 1.75617 A27 1.68412 0.00007 0.00000 -0.00006 -0.00006 1.68406 A28 2.07743 0.00012 0.00000 0.00030 0.00030 2.07773 A29 2.07380 -0.00007 0.00000 -0.00014 -0.00014 2.07366 A30 1.98616 -0.00002 0.00000 -0.00008 -0.00008 1.98608 D1 2.86812 0.00006 0.00000 0.00015 0.00015 2.86826 D2 -0.62901 0.00009 0.00000 0.00033 0.00033 -0.62869 D3 0.31506 -0.00002 0.00000 0.00009 0.00009 0.31515 D4 3.10111 0.00001 0.00000 0.00027 0.00027 3.10138 D5 -1.59390 0.00000 0.00000 0.00001 0.00001 -1.59389 D6 1.19215 0.00003 0.00000 0.00019 0.00019 1.19234 D7 -0.95576 0.00006 0.00000 0.00003 0.00003 -0.95573 D8 1.16197 0.00005 0.00000 -0.00025 -0.00025 1.16172 D9 -3.10058 0.00000 0.00000 -0.00041 -0.00041 -3.10099 D10 1.16196 0.00005 0.00000 -0.00025 -0.00025 1.16171 D11 -3.00349 0.00003 0.00000 -0.00054 -0.00054 -3.00403 D12 -0.98286 -0.00001 0.00000 -0.00069 -0.00069 -0.98356 D13 -3.10060 0.00000 0.00000 -0.00041 -0.00041 -3.10101 D14 -0.98287 -0.00001 0.00000 -0.00069 -0.00069 -0.98356 D15 1.03776 -0.00006 0.00000 -0.00085 -0.00085 1.03691 D16 -3.10598 0.00002 0.00000 0.00031 0.00031 -3.10567 D17 0.62356 -0.00003 0.00000 0.00020 0.00020 0.62376 D18 -1.19702 -0.00004 0.00000 0.00034 0.00034 -1.19668 D19 -0.32001 0.00006 0.00000 0.00050 0.00050 -0.31951 D20 -2.87364 0.00001 0.00000 0.00038 0.00038 -2.87326 D21 1.58896 0.00000 0.00000 0.00052 0.00052 1.58948 D22 0.96650 -0.00019 0.00000 -0.00113 -0.00113 0.96537 D23 3.11219 -0.00010 0.00000 -0.00084 -0.00084 3.11135 D24 -1.15064 -0.00011 0.00000 -0.00095 -0.00095 -1.15159 D25 3.11219 -0.00010 0.00000 -0.00084 -0.00084 3.11135 D26 -1.02531 -0.00002 0.00000 -0.00055 -0.00055 -1.02586 D27 0.99504 -0.00003 0.00000 -0.00066 -0.00066 0.99439 D28 -1.15065 -0.00011 0.00000 -0.00095 -0.00095 -1.15160 D29 0.99504 -0.00003 0.00000 -0.00066 -0.00066 0.99439 D30 3.01540 -0.00004 0.00000 -0.00077 -0.00077 3.01463 D31 -1.59387 -0.00001 0.00000 0.00001 0.00001 -1.59386 D32 1.19216 0.00003 0.00000 0.00019 0.00019 1.19235 D33 2.86812 0.00006 0.00000 0.00015 0.00015 2.86826 D34 -0.62904 0.00009 0.00000 0.00033 0.00033 -0.62871 D35 0.31506 -0.00002 0.00000 0.00009 0.00009 0.31515 D36 3.10109 0.00001 0.00000 0.00027 0.00027 3.10136 D37 -1.19704 -0.00004 0.00000 0.00034 0.00034 -1.19669 D38 -3.10600 0.00002 0.00000 0.00031 0.00031 -3.10569 D39 0.62355 -0.00003 0.00000 0.00020 0.00020 0.62374 D40 1.58892 0.00000 0.00000 0.00052 0.00052 1.58944 D41 -0.32005 0.00006 0.00000 0.00050 0.00050 -0.31955 D42 -2.87368 0.00001 0.00000 0.00038 0.00038 -2.87330 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.392921 0.001800 NO RMS Displacement 0.092029 0.001200 NO Predicted change in Energy=-2.230074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947240 1.275519 0.027283 2 6 0 1.409048 0.004683 0.348362 3 1 0 0.697370 1.492866 -0.994627 4 1 0 1.329543 2.122001 0.570606 5 1 0 1.893896 -0.135173 1.298452 6 6 0 0.900891 -1.113378 -0.300945 7 1 0 1.250028 -2.089231 -0.011577 8 1 0 0.644019 -1.035811 -1.341143 9 6 0 -0.949572 1.216870 0.717841 10 6 0 -1.455606 0.095143 0.072053 11 1 0 -0.697046 1.144886 1.759486 12 1 0 -1.298201 2.190809 0.421550 13 1 0 -1.940494 0.231168 -0.878572 14 6 0 -0.991570 -1.173176 0.397504 15 1 0 -1.374465 -2.023327 -0.139668 16 1 0 -0.737175 -1.384918 1.419493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389742 0.000000 3 H 1.074232 2.127157 0.000000 4 H 1.076052 2.130434 1.801502 0.000000 5 H 2.121810 1.075782 3.056206 2.437845 0.000000 6 C 2.411785 1.389202 2.704648 3.378020 2.121560 7 H 3.378570 2.130568 3.755428 4.252028 2.439075 8 H 2.703105 2.126576 2.552867 3.754531 3.056273 9 C 2.019457 2.677499 2.391890 2.456686 3.201631 10 C 2.677491 2.879370 2.779702 3.480483 3.574390 11 H 2.391917 2.779742 3.106545 2.544652 2.926445 12 H 2.456666 3.480475 2.544600 2.632868 4.045817 13 H 3.201601 3.574366 2.926376 4.045801 4.424498 14 C 3.145179 2.674459 3.449395 4.034318 3.196103 15 H 4.037397 3.478354 4.169781 4.999990 4.039246 16 H 3.442881 2.772109 4.020888 4.158175 2.915313 6 7 8 9 10 6 C 0.000000 7 H 1.076067 0.000000 8 H 1.074249 1.801302 0.000000 9 C 3.145186 4.037400 3.442894 0.000000 10 C 2.674458 3.478353 2.772112 1.389742 0.000000 11 H 3.449424 4.169805 4.020919 1.074232 2.127158 12 H 4.034310 4.999982 4.158170 1.076052 2.130432 13 H 3.196079 4.039228 2.915290 2.121808 1.075782 14 C 2.018121 2.455863 2.391007 2.411784 1.389201 15 H 2.455863 2.628443 2.548138 3.378570 2.130569 16 H 2.391004 2.548135 3.106555 2.703096 2.126574 11 12 13 14 15 11 H 0.000000 12 H 1.801504 0.000000 13 H 3.056205 2.437837 0.000000 14 C 2.704653 3.378017 2.121558 0.000000 15 H 3.755430 4.252026 2.439081 1.076067 0.000000 16 H 2.552863 3.754526 3.056274 1.074250 1.801302 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 -0.977007 -1.206354 -0.254822 2 6 0 -1.412625 0.001084 0.277825 3 1 0 -0.825410 -1.279707 -1.315771 4 1 0 -1.300726 -2.125072 0.202399 5 1 0 -1.804598 0.003007 1.279654 6 6 0 -0.975290 1.205427 -0.258998 7 1 0 -1.300224 2.126942 0.191723 8 1 0 -0.819234 1.273149 -1.319692 9 6 0 0.977082 -1.206298 0.254826 10 6 0 1.412622 0.001165 -0.277829 11 1 0 0.825521 -1.279666 1.315779 12 1 0 1.300835 -2.124995 -0.202415 13 1 0 1.804563 0.003110 -1.279670 14 6 0 0.975221 1.205481 0.258999 15 1 0 1.300101 2.127018 -0.191714 16 1 0 0.819157 1.273187 1.319694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922730 4.0360541 2.4731634 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 231.7957506565 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319317 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000243090 -0.000259455 0.000074536 2 6 -0.000173551 0.000487331 -0.000035999 3 1 -0.000089505 0.000039411 0.000008102 4 1 -0.000020190 -0.000014118 -0.000029554 5 1 0.000019668 -0.000029620 0.000022319 6 6 0.000161120 -0.000204489 -0.000149335 7 1 -0.000048265 0.000053281 0.000076224 8 1 0.000024119 -0.000066663 -0.000024970 9 6 -0.000252382 -0.000220507 -0.000141082 10 6 0.000192001 0.000454027 0.000163461 11 1 0.000092405 0.000036864 0.000001940 12 1 0.000018658 -0.000022252 0.000025708 13 1 -0.000021583 -0.000022187 -0.000028876 14 6 -0.000169045 -0.000231261 0.000090982 15 1 0.000050811 0.000069792 -0.000059936 16 1 -0.000027351 -0.000070153 0.000006481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487331 RMS 0.000147386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255289 RMS 0.000057917 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06757 -0.00569 0.00000 0.00000 0.00000 Eigenvalues --- 0.01551 0.02033 0.02397 0.02484 0.03556 Eigenvalues --- 0.04520 0.06030 0.06123 0.06236 0.06393 Eigenvalues --- 0.07039 0.07047 0.07322 0.07732 0.07986 Eigenvalues --- 0.08003 0.08358 0.08418 0.09250 0.09467 Eigenvalues --- 0.11523 0.14741 0.15103 0.16913 0.16966 Eigenvalues --- 0.22075 0.36484 0.36516 0.36680 0.36686 Eigenvalues --- 0.36694 0.36744 0.36839 0.36855 0.36875 Eigenvalues --- 0.37056 0.44281 0.45229 0.48853 0.50476 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D36 1 -0.58193 0.57266 0.12671 0.12670 -0.11619 D35 D4 D3 R1 R10 1 -0.11590 -0.11576 -0.11560 -0.10938 -0.10935 RFO step: Lambda0=4.189694398D-08 Lambda=-5.69299500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10131049 RMS(Int)= 0.00440256 Iteration 2 RMS(Cart)= 0.00584721 RMS(Int)= 0.00117112 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00117109 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.79443 0.00000 0.00000 0.00435 0.00435 -1.79008 Y9 2.29955 0.00000 0.00000 -0.01092 -0.01092 2.28863 Z9 1.35652 0.00000 0.00000 0.00133 0.00133 1.35785 R1 2.62623 -0.00026 0.00000 -0.01831 -0.01789 2.60834 R2 2.03000 0.00002 0.00000 0.00444 0.00444 2.03444 R3 2.03344 -0.00003 0.00000 -0.00583 -0.00583 2.02761 R4 3.81622 0.00002 0.00000 0.05184 0.05124 3.86746 R5 2.03293 0.00003 0.00000 0.00448 0.00448 2.03742 R6 2.62521 0.00018 0.00000 -0.00050 -0.00081 2.62440 R7 2.03347 -0.00004 0.00000 -0.00434 -0.00434 2.02913 R8 2.03004 0.00001 0.00000 0.00430 0.00430 2.03434 R9 3.81370 0.00011 0.00000 -0.04610 -0.04563 3.76807 R10 2.62623 -0.00026 0.00000 -0.01832 -0.01790 2.60833 R11 2.03000 0.00002 0.00000 0.00443 0.00443 2.03444 R12 2.03344 -0.00003 0.00000 -0.00584 -0.00584 2.02760 R13 2.03293 0.00003 0.00000 0.00448 0.00448 2.03741 R14 2.62521 0.00018 0.00000 -0.00048 -0.00079 2.62442 R15 2.03347 -0.00004 0.00000 -0.00433 -0.00433 2.02914 R16 2.03004 0.00001 0.00000 0.00429 0.00429 2.03433 A1 2.07384 0.00004 0.00000 -0.01137 -0.01115 2.06269 A2 2.07674 0.00000 0.00000 0.02339 0.02375 2.10049 A3 1.77885 0.00002 0.00000 -0.02891 -0.03239 1.74647 A4 1.98647 -0.00001 0.00000 0.00377 0.00339 1.98986 A5 1.68373 -0.00006 0.00000 0.00519 0.00513 1.68887 A6 1.75574 -0.00001 0.00000 -0.00398 -0.00141 1.75434 A7 2.06313 0.00000 0.00000 0.00695 0.00847 2.07160 A8 2.10183 0.00005 0.00000 -0.01880 -0.02160 2.08023 A9 2.06351 -0.00004 0.00000 0.01007 0.01098 2.07449 A10 2.07773 0.00005 0.00000 -0.02477 -0.02381 2.05391 A11 2.07366 -0.00002 0.00000 0.00779 0.00726 2.08092 A12 1.77736 -0.00005 0.00000 0.05070 0.04700 1.82436 A13 1.98608 0.00000 0.00000 -0.00518 -0.00572 1.98036 A14 1.75617 -0.00003 0.00000 -0.00378 -0.00225 1.75392 A15 1.68407 0.00004 0.00000 -0.00901 -0.00790 1.67616 A16 1.77884 0.00002 0.00000 -0.02876 -0.03224 1.74660 A17 1.68376 -0.00006 0.00000 0.00455 0.00448 1.68825 A18 1.75572 -0.00001 0.00000 -0.00349 -0.00092 1.75480 A19 2.07384 0.00004 0.00000 -0.01145 -0.01124 2.06260 A20 2.07674 0.00000 0.00000 0.02351 0.02388 2.10062 A21 1.98647 -0.00001 0.00000 0.00373 0.00335 1.98982 A22 2.06313 0.00000 0.00000 0.00699 0.00851 2.07164 A23 2.10183 0.00005 0.00000 -0.01881 -0.02162 2.08021 A24 2.06351 -0.00004 0.00000 0.01009 0.01100 2.07450 A25 1.77736 -0.00005 0.00000 0.05072 0.04701 1.82437 A26 1.75617 -0.00003 0.00000 -0.00380 -0.00227 1.75390 A27 1.68406 0.00004 0.00000 -0.00897 -0.00786 1.67621 A28 2.07773 0.00005 0.00000 -0.02480 -0.02385 2.05389 A29 2.07366 -0.00002 0.00000 0.00781 0.00728 2.08094 A30 1.98608 0.00000 0.00000 -0.00520 -0.00574 1.98035 D1 2.86826 0.00005 0.00000 0.06312 0.06357 2.93183 D2 -0.62869 0.00006 0.00000 0.05974 0.05928 -0.56940 D3 0.31515 0.00000 0.00000 0.03311 0.03241 0.34756 D4 3.10138 0.00001 0.00000 0.02973 0.02813 3.12951 D5 -1.59389 0.00000 0.00000 0.04728 0.04627 -1.54762 D6 1.19234 0.00001 0.00000 0.04390 0.04198 1.23433 D7 -0.95573 -0.00002 0.00000 -0.15095 -0.15051 -1.10624 D8 1.16172 0.00001 0.00000 -0.16910 -0.16906 0.99266 D9 -3.10099 -0.00002 0.00000 -0.16478 -0.16460 3.01759 D10 1.16171 0.00001 0.00000 -0.16884 -0.16882 0.99289 D11 -3.00403 0.00004 0.00000 -0.18700 -0.18737 3.09179 D12 -0.98356 0.00001 0.00000 -0.18268 -0.18291 -1.16646 D13 -3.10101 -0.00002 0.00000 -0.16442 -0.16424 3.01793 D14 -0.98356 0.00001 0.00000 -0.18257 -0.18280 -1.16636 D15 1.03691 -0.00002 0.00000 -0.17825 -0.17833 0.85857 D16 -3.10567 0.00003 0.00000 0.04951 0.05052 -3.05515 D17 0.62376 -0.00001 0.00000 0.09164 0.09138 0.71514 D18 -1.19668 -0.00002 0.00000 0.06815 0.06816 -1.12853 D19 -0.31951 0.00005 0.00000 0.04551 0.04571 -0.27380 D20 -2.87326 0.00001 0.00000 0.08764 0.08657 -2.78669 D21 1.58948 0.00000 0.00000 0.06415 0.06335 1.65283 D22 0.96537 -0.00009 0.00000 -0.12650 -0.12777 0.83760 D23 3.11135 -0.00007 0.00000 -0.13654 -0.13725 2.97410 D24 -1.15159 -0.00007 0.00000 -0.14513 -0.14572 -1.29731 D25 3.11135 -0.00007 0.00000 -0.13651 -0.13721 2.97413 D26 -1.02586 -0.00005 0.00000 -0.14655 -0.14669 -1.17255 D27 0.99439 -0.00004 0.00000 -0.15514 -0.15516 0.83922 D28 -1.15160 -0.00007 0.00000 -0.14509 -0.14568 -1.29727 D29 0.99439 -0.00004 0.00000 -0.15513 -0.15515 0.83923 D30 3.01463 -0.00004 0.00000 -0.16372 -0.16362 2.85100 D31 -1.59386 0.00000 0.00000 0.04707 0.04605 -1.54780 D32 1.19235 0.00001 0.00000 0.04381 0.04189 1.23424 D33 2.86826 0.00005 0.00000 0.06362 0.06406 2.93233 D34 -0.62871 0.00006 0.00000 0.06036 0.05989 -0.56881 D35 0.31515 0.00000 0.00000 0.03364 0.03294 0.34808 D36 3.10136 0.00001 0.00000 0.03038 0.02877 3.13013 D37 -1.19669 -0.00001 0.00000 0.06832 0.06833 -1.12837 D38 -3.10569 0.00003 0.00000 0.04970 0.05071 -3.05497 D39 0.62374 0.00000 0.00000 0.09188 0.09162 0.71536 D40 1.58944 0.00000 0.00000 0.06444 0.06364 1.65308 D41 -0.31955 0.00005 0.00000 0.04582 0.04603 -0.27352 D42 -2.87330 0.00001 0.00000 0.08800 0.08693 -2.78637 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.392441 0.001800 NO RMS Displacement 0.101225 0.001200 NO Predicted change in Energy=-1.615498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938364 1.271261 -0.074682 2 6 0 1.417772 0.048512 0.349827 3 1 0 0.639736 1.370710 -1.104225 4 1 0 1.306022 2.179321 0.362936 5 1 0 1.899447 -0.012782 1.312454 6 6 0 0.914531 -1.112212 -0.223028 7 1 0 1.243901 -2.051090 0.180718 8 1 0 0.737511 -1.140509 -1.284524 9 6 0 -0.947270 1.211092 0.718543 10 6 0 -1.467013 0.137223 0.024415 11 1 0 -0.648928 1.058785 1.741682 12 1 0 -1.281913 2.207950 0.505162 13 1 0 -1.946828 0.317193 -0.924162 14 6 0 -1.006443 -1.141288 0.310779 15 1 0 -1.366378 -1.949149 -0.298154 16 1 0 -0.834860 -1.420824 1.336116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380274 0.000000 3 H 1.076581 2.113721 0.000000 4 H 1.072965 2.133777 1.802872 0.000000 5 H 2.120518 1.078155 3.056348 2.461515 0.000000 6 C 2.388204 1.388775 2.648948 3.366126 2.129909 7 H 3.346132 2.113565 3.704701 4.234788 2.421831 8 H 2.705678 2.132516 2.519581 3.749479 3.060418 9 C 2.046569 2.661010 2.422097 2.478154 3.155059 10 C 2.661147 2.904436 2.689556 3.460416 3.607575 11 H 2.421533 2.688711 3.139609 2.641661 2.797626 12 H 2.478556 3.460579 2.642695 2.591999 3.962881 13 H 3.155344 3.607738 2.798684 3.962975 4.461521 14 C 3.122699 2.700735 3.319981 4.046808 3.274305 15 H 3.966462 3.487409 3.961781 4.962159 4.124220 16 H 3.518806 2.864623 3.990284 4.300174 3.075642 6 7 8 9 10 6 C 0.000000 7 H 1.073772 0.000000 8 H 1.076527 1.797921 0.000000 9 C 3.122596 3.966399 3.518635 0.000000 10 C 2.700753 3.487434 2.864585 1.380269 0.000000 11 H 3.319295 3.961153 3.989615 1.076578 2.113657 12 H 4.046987 4.962300 4.300375 1.072959 2.133844 13 H 3.274472 4.124351 3.075782 2.120531 1.078151 14 C 1.993975 2.430782 2.363550 2.388193 1.388783 15 H 2.430772 2.655799 2.460320 3.346110 2.113558 16 H 2.363586 2.460371 3.068987 2.705738 2.132531 11 12 13 14 15 11 H 0.000000 12 H 1.802840 0.000000 13 H 3.056342 2.461715 0.000000 14 C 2.648702 3.366164 2.129922 0.000000 15 H 3.704502 4.234846 2.421800 1.073775 0.000000 16 H 2.519428 3.749446 3.060398 1.076521 1.797909 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 -0.970822 -1.182884 -0.324728 2 6 0 -1.425770 -0.026357 0.275792 3 1 0 -0.751950 -1.156454 -1.378494 4 1 0 -1.296206 -2.141931 0.029685 5 1 0 -1.832004 -0.085994 1.272706 6 6 0 -0.977709 1.201680 -0.193100 7 1 0 -1.282396 2.081296 0.342089 8 1 0 -0.883576 1.356617 -1.254252 9 6 0 0.969984 -1.183485 0.324668 10 6 0 1.425813 -0.027269 -0.275771 11 1 0 0.750477 -1.156673 1.378289 12 1 0 1.295123 -2.142792 -0.029248 13 1 0 1.832234 -0.087152 -1.272589 14 6 0 0.978510 1.201065 0.193092 15 1 0 1.283746 2.080463 -0.342148 16 1 0 0.884524 1.356126 1.254234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6626771 4.0019144 2.4870701 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 232.2480177754 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000007 0.002006 0.000178 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724665. 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) = -231.617713891 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0014 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 0.005182099 0.002143695 -0.003725222 2 6 -0.001141071 0.006108747 0.003104723 3 1 -0.000278833 0.001294418 0.002376840 4 1 0.000298880 0.001291585 0.001969920 5 1 -0.001231468 -0.000051088 -0.001635483 6 6 -0.006352404 -0.009076753 -0.003668673 7 1 0.000982743 -0.002858112 -0.001175808 8 1 0.000814869 0.001360218 0.001238525 9 6 -0.005105383 0.001376552 0.004164706 10 6 0.001367334 0.006617696 -0.001616680 11 1 0.000294790 0.001805735 -0.001998960 12 1 -0.000227217 0.001725830 -0.001639821 13 1 0.001218802 -0.000468532 0.001574126 14 6 0.006021481 -0.009892829 0.001428042 15 1 -0.001088329 -0.003016561 0.000488144 16 1 -0.000756291 0.001639399 -0.000884381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009892829 RMS 0.003301330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010447556 RMS 0.002060600 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06878 0.00000 0.00000 0.00000 0.00533 Eigenvalues --- 0.01536 0.02059 0.02400 0.02499 0.03574 Eigenvalues --- 0.04476 0.05931 0.05980 0.06212 0.06563 Eigenvalues --- 0.07053 0.07085 0.07273 0.07738 0.07859 Eigenvalues --- 0.08130 0.08250 0.08695 0.09238 0.09574 Eigenvalues --- 0.11606 0.14659 0.15037 0.16897 0.17078 Eigenvalues --- 0.22075 0.36484 0.36518 0.36680 0.36687 Eigenvalues --- 0.36694 0.36749 0.36839 0.36855 0.36875 Eigenvalues --- 0.37099 0.44341 0.45227 0.48882 0.50727 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 R1 1 -0.58364 0.57777 0.12623 0.12622 -0.11128 R10 D36 D4 D35 D3 1 -0.11125 -0.11090 -0.11055 -0.11038 -0.11014 RFO step: Lambda0=5.524842854D-04 Lambda=-2.79057717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06562087 RMS(Int)= 0.00187426 Iteration 2 RMS(Cart)= 0.00245863 RMS(Int)= 0.00050877 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00050877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.79008 0.00000 0.00000 0.00000 0.00000 -1.79008 Y9 2.28863 0.00000 0.00000 -0.00011 -0.00011 2.28852 Z9 1.35785 0.00000 0.00000 -0.00014 -0.00014 1.35771 R1 2.60834 0.00263 0.00000 0.01613 0.01641 2.62475 R2 2.03444 -0.00208 0.00000 -0.00451 -0.00451 2.02994 R3 2.02761 0.00200 0.00000 0.00537 0.00537 2.03298 R4 3.86746 0.00167 0.00000 -0.04841 -0.04876 3.81870 R5 2.03742 -0.00201 0.00000 -0.00451 -0.00451 2.03291 R6 2.62440 0.01045 0.00000 0.00275 0.00249 2.62690 R7 2.02913 0.00236 0.00000 0.00453 0.00453 2.03367 R8 2.03434 -0.00139 0.00000 -0.00418 -0.00418 2.03016 R9 3.76807 -0.00294 0.00000 0.05360 0.05391 3.82197 R10 2.60833 0.00263 0.00000 0.01614 0.01641 2.62474 R11 2.03444 -0.00207 0.00000 -0.00450 -0.00450 2.02994 R12 2.02760 0.00200 0.00000 0.00538 0.00538 2.03298 R13 2.03741 -0.00201 0.00000 -0.00450 -0.00450 2.03291 R14 2.62442 0.01045 0.00000 0.00273 0.00248 2.62690 R15 2.02914 0.00236 0.00000 0.00453 0.00453 2.03367 R16 2.03433 -0.00139 0.00000 -0.00417 -0.00417 2.03016 A1 2.06269 -0.00057 0.00000 0.00648 0.00655 2.06924 A2 2.10049 0.00141 0.00000 -0.01506 -0.01500 2.08549 A3 1.74647 -0.00080 0.00000 0.02222 0.02094 1.76741 A4 1.98986 -0.00015 0.00000 -0.00302 -0.00318 1.98668 A5 1.68887 -0.00028 0.00000 -0.00078 -0.00095 1.68791 A6 1.75434 -0.00023 0.00000 -0.00001 0.00108 1.75541 A7 2.07160 -0.00091 0.00000 -0.00821 -0.00744 2.06416 A8 2.08023 0.00301 0.00000 0.02285 0.02150 2.10173 A9 2.07449 -0.00172 0.00000 -0.01120 -0.01080 2.06369 A10 2.05391 0.00166 0.00000 0.01733 0.01782 2.07173 A11 2.08092 -0.00143 0.00000 -0.00291 -0.00348 2.07743 A12 1.82436 -0.00147 0.00000 -0.03558 -0.03690 1.78747 A13 1.98036 -0.00045 0.00000 0.00475 0.00451 1.98487 A14 1.75392 0.00003 0.00000 0.00192 0.00235 1.75627 A15 1.67616 0.00181 0.00000 0.00293 0.00346 1.67963 A16 1.74660 -0.00081 0.00000 0.02211 0.02083 1.76743 A17 1.68825 -0.00025 0.00000 -0.00027 -0.00045 1.68780 A18 1.75480 -0.00025 0.00000 -0.00038 0.00071 1.75551 A19 2.06260 -0.00058 0.00000 0.00655 0.00662 2.06922 A20 2.10062 0.00141 0.00000 -0.01516 -0.01510 2.08552 A21 1.98982 -0.00015 0.00000 -0.00299 -0.00315 1.98667 A22 2.07164 -0.00091 0.00000 -0.00823 -0.00747 2.06417 A23 2.08021 0.00301 0.00000 0.02287 0.02151 2.10172 A24 2.07450 -0.00173 0.00000 -0.01121 -0.01081 2.06369 A25 1.82437 -0.00148 0.00000 -0.03559 -0.03690 1.78747 A26 1.75390 0.00003 0.00000 0.00193 0.00236 1.75626 A27 1.67621 0.00181 0.00000 0.00289 0.00343 1.67964 A28 2.05389 0.00166 0.00000 0.01734 0.01784 2.07172 A29 2.08094 -0.00143 0.00000 -0.00292 -0.00350 2.07744 A30 1.98035 -0.00045 0.00000 0.00476 0.00452 1.98487 D1 2.93183 0.00040 0.00000 -0.04037 -0.04029 2.89154 D2 -0.56940 0.00119 0.00000 -0.03225 -0.03247 -0.60188 D3 0.34756 -0.00087 0.00000 -0.01685 -0.01721 0.33035 D4 3.12951 -0.00008 0.00000 -0.00873 -0.00939 3.12012 D5 -1.54762 -0.00059 0.00000 -0.02610 -0.02667 -1.57429 D6 1.23433 0.00020 0.00000 -0.01799 -0.01886 1.21547 D7 -1.10624 0.00285 0.00000 0.09883 0.09890 -1.00733 D8 0.99266 0.00198 0.00000 0.11091 0.11088 1.10354 D9 3.01759 0.00170 0.00000 0.10765 0.10765 3.12524 D10 0.99289 0.00198 0.00000 0.11074 0.11070 1.10359 D11 3.09179 0.00111 0.00000 0.12281 0.12268 -3.06872 D12 -1.16646 0.00083 0.00000 0.11955 0.11944 -1.04702 D13 3.01793 0.00169 0.00000 0.10738 0.10738 3.12531 D14 -1.16636 0.00083 0.00000 0.11946 0.11936 -1.04700 D15 0.85857 0.00055 0.00000 0.11619 0.11612 0.97469 D16 -3.05515 -0.00151 0.00000 -0.03251 -0.03223 -3.08739 D17 0.71514 -0.00101 0.00000 -0.06624 -0.06647 0.64867 D18 -1.12853 -0.00165 0.00000 -0.04533 -0.04561 -1.17414 D19 -0.27380 -0.00055 0.00000 -0.02374 -0.02373 -0.29753 D20 -2.78669 -0.00006 0.00000 -0.05748 -0.05797 -2.84466 D21 1.65283 -0.00070 0.00000 -0.03657 -0.03711 1.61572 D22 0.83760 -0.00169 0.00000 0.07702 0.07620 0.91380 D23 2.97410 -0.00041 0.00000 0.08330 0.08285 3.05695 D24 -1.29731 -0.00041 0.00000 0.08936 0.08892 -1.20839 D25 2.97413 -0.00041 0.00000 0.08327 0.08283 3.05696 D26 -1.17255 0.00086 0.00000 0.08954 0.08948 -1.08307 D27 0.83922 0.00087 0.00000 0.09561 0.09555 0.93477 D28 -1.29727 -0.00041 0.00000 0.08933 0.08889 -1.20838 D29 0.83923 0.00087 0.00000 0.09561 0.09554 0.93477 D30 2.85100 0.00087 0.00000 0.10167 0.10161 2.95261 D31 -1.54780 -0.00058 0.00000 -0.02597 -0.02654 -1.57434 D32 1.23424 0.00021 0.00000 -0.01792 -0.01879 1.21545 D33 2.93233 0.00038 0.00000 -0.04078 -0.04070 2.89162 D34 -0.56881 0.00116 0.00000 -0.03273 -0.03295 -0.60177 D35 0.34808 -0.00088 0.00000 -0.01728 -0.01764 0.33044 D36 3.13013 -0.00010 0.00000 -0.00923 -0.00989 3.12024 D37 -1.12837 -0.00166 0.00000 -0.04546 -0.04574 -1.17411 D38 -3.05497 -0.00151 0.00000 -0.03265 -0.03238 -3.08735 D39 0.71536 -0.00102 0.00000 -0.06642 -0.06665 0.64872 D40 1.65308 -0.00071 0.00000 -0.03676 -0.03730 1.61578 D41 -0.27352 -0.00056 0.00000 -0.02395 -0.02394 -0.29746 D42 -2.78637 -0.00006 0.00000 -0.05772 -0.05821 -2.84458 Item Value Threshold Converged? Maximum Force 0.010448 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.256165 0.001800 NO RMS Displacement 0.065637 0.001200 NO Predicted change in Energy=-1.433382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937138 1.275182 -0.008443 2 6 0 1.408364 0.018147 0.347933 3 1 0 0.670180 1.451824 -1.033837 4 1 0 1.314834 2.145655 0.498492 5 1 0 1.890783 -0.093184 1.303001 6 6 0 0.915080 -1.121561 -0.276645 7 1 0 1.262308 -2.084400 0.055796 8 1 0 0.685651 -1.083311 -1.325479 9 6 0 -0.947268 1.211034 0.718471 10 6 0 -1.456479 0.102159 0.054924 11 1 0 -0.678951 1.111469 1.753842 12 1 0 -1.295305 2.193553 0.452232 13 1 0 -1.938309 0.253626 -0.894904 14 6 0 -1.001953 -1.174217 0.365790 15 1 0 -1.378020 -2.008812 -0.200045 16 1 0 -0.775742 -1.412285 1.388680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388955 0.000000 3 H 1.074197 2.123589 0.000000 4 H 1.075807 2.134879 1.801392 0.000000 5 H 2.121733 1.075768 3.055770 2.447724 0.000000 6 C 2.411804 1.390094 2.693626 3.381619 2.122460 7 H 3.375893 2.127763 3.747371 4.253481 2.432167 8 H 2.712990 2.129749 2.551901 3.761511 3.056403 9 C 2.020769 2.666323 2.396811 2.457440 3.177608 10 C 2.666346 2.881013 2.744025 3.471715 3.577711 11 H 2.396705 2.743869 3.115630 2.573057 2.873671 12 H 2.457525 3.471757 2.573265 2.610988 4.012996 13 H 3.177670 3.577753 2.873882 4.013012 4.428658 14 C 3.146376 2.689177 3.413367 4.050514 3.227215 15 H 4.022597 3.488950 4.106864 4.999902 4.076009 16 H 3.479712 2.810624 4.020248 4.221597 2.976193 6 7 8 9 10 6 C 0.000000 7 H 1.076171 0.000000 8 H 1.074315 1.800732 0.000000 9 C 3.146362 4.022592 3.479680 0.000000 10 C 2.689185 3.488960 2.810618 1.388954 0.000000 11 H 3.413244 4.106753 4.020126 1.074197 2.123577 12 H 4.050561 4.999943 4.221644 1.075806 2.134892 13 H 3.227261 4.076046 2.976233 2.121738 1.075768 14 C 2.022500 2.459960 2.390954 2.411804 1.390096 15 H 2.459957 2.653771 2.526241 3.375889 2.127760 16 H 2.390963 2.526255 3.100089 2.713006 2.129753 11 12 13 14 15 11 H 0.000000 12 H 1.801385 0.000000 13 H 3.055770 2.447764 0.000000 14 C 2.693581 3.381628 2.122463 0.000000 15 H 3.747336 4.253491 2.432156 1.076171 0.000000 16 H 2.551871 3.761510 3.056400 1.074314 1.800730 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 -0.971219 -1.202370 -0.278873 2 6 0 -1.413391 -0.009307 0.278155 3 1 0 -0.797614 -1.241269 -1.338235 4 1 0 -1.297780 -2.136741 0.142635 5 1 0 -1.807675 -0.029527 1.278859 6 6 0 -0.983503 1.209003 -0.234951 7 1 0 -1.303142 2.115401 0.249214 8 1 0 -0.849972 1.309748 -1.296164 9 6 0 0.971058 -1.202487 0.278860 10 6 0 1.413401 -0.009480 -0.278151 11 1 0 0.797324 -1.241319 1.338203 12 1 0 1.297587 -2.136911 -0.142553 13 1 0 1.807740 -0.029742 -1.278832 14 6 0 0.983652 1.208884 0.234950 15 1 0 1.303399 2.115238 -0.249228 16 1 0 0.850145 1.309660 1.296162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920194 4.0286172 2.4709881 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 231.7165785111 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000006 -0.001933 -0.000133 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619150516 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000010071 -0.000329281 -0.000067934 2 6 -0.000085337 -0.000269613 -0.000268341 3 1 0.000042263 0.000533066 0.000037751 4 1 0.000160191 -0.000343068 0.000504543 5 1 -0.000137684 0.000078244 0.000102118 6 6 0.000081352 -0.000041896 0.000039550 7 1 -0.000061901 -0.000082744 -0.000301107 8 1 -0.000334040 0.000440490 0.000122272 9 6 0.000001319 -0.000341130 -0.000013440 10 6 0.000075659 -0.000332587 0.000189313 11 1 -0.000032042 0.000527150 0.000102113 12 1 -0.000164564 -0.000196986 -0.000579764 13 1 0.000140679 0.000098051 -0.000079417 14 6 -0.000082983 -0.000027612 -0.000051051 15 1 0.000057289 -0.000158902 0.000270513 16 1 0.000349870 0.000446819 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579764 RMS 0.000243569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391051 RMS 0.000161201 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06856 -0.00002 0.00000 0.00000 0.00515 Eigenvalues --- 0.01553 0.02053 0.02396 0.02481 0.03554 Eigenvalues --- 0.04519 0.06028 0.06084 0.06232 0.06428 Eigenvalues --- 0.07025 0.07055 0.07320 0.07746 0.07944 Eigenvalues --- 0.08043 0.08308 0.08461 0.09245 0.09484 Eigenvalues --- 0.11520 0.14758 0.15120 0.16961 0.17021 Eigenvalues --- 0.22072 0.36484 0.36518 0.36680 0.36688 Eigenvalues --- 0.36694 0.36749 0.36839 0.36855 0.36875 Eigenvalues --- 0.37101 0.44274 0.45280 0.48864 0.50791 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 R1 1 -0.58258 0.57846 0.12726 0.12725 -0.11092 R10 D36 D35 D4 D3 1 -0.11089 -0.11015 -0.10999 -0.10983 -0.10978 RFO step: Lambda0=2.419562647D-09 Lambda=-3.48746472D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941614 RMS(Int)= 0.00058681 Iteration 2 RMS(Cart)= 0.00080038 RMS(Int)= 0.00012549 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.79008 0.00000 0.00000 0.00947 0.00947 -1.78061 Y9 2.28852 0.00000 0.00000 0.00015 0.00015 2.28867 Z9 1.35771 0.00000 0.00000 0.03590 0.03590 1.39361 R1 2.62475 -0.00027 0.00000 0.00037 0.00039 2.62514 R2 2.02994 0.00004 0.00000 0.00029 0.00029 2.03023 R3 2.03298 0.00002 0.00000 0.00040 0.00040 2.03338 R4 3.81870 -0.00015 0.00000 -0.00449 -0.00450 3.81420 R5 2.03291 0.00002 0.00000 0.00020 0.00020 2.03310 R6 2.62690 -0.00019 0.00000 -0.00186 -0.00188 2.62501 R7 2.03367 -0.00004 0.00000 -0.00045 -0.00045 2.03322 R8 2.03016 -0.00003 0.00000 -0.00020 -0.00020 2.02997 R9 3.82197 -0.00024 0.00000 -0.01175 -0.01174 3.81023 R10 2.62474 -0.00027 0.00000 0.00038 0.00040 2.62514 R11 2.02994 0.00004 0.00000 0.00029 0.00029 2.03023 R12 2.03298 0.00002 0.00000 0.00041 0.00041 2.03338 R13 2.03291 0.00002 0.00000 0.00020 0.00020 2.03310 R14 2.62690 -0.00019 0.00000 -0.00187 -0.00189 2.62501 R15 2.03367 -0.00004 0.00000 -0.00045 -0.00045 2.03322 R16 2.03016 -0.00003 0.00000 -0.00019 -0.00019 2.02997 A1 2.06924 0.00004 0.00000 0.00550 0.00556 2.07480 A2 2.08549 -0.00009 0.00000 -0.00947 -0.00943 2.07607 A3 1.76741 0.00007 0.00000 0.01034 0.00992 1.77733 A4 1.98668 0.00004 0.00000 0.00003 -0.00002 1.98667 A5 1.68791 -0.00008 0.00000 -0.00436 -0.00432 1.68359 A6 1.75541 0.00003 0.00000 0.00098 0.00125 1.75666 A7 2.06416 -0.00003 0.00000 -0.00117 -0.00108 2.06309 A8 2.10173 0.00001 0.00000 0.00032 0.00011 2.10184 A9 2.06369 0.00001 0.00000 -0.00038 -0.00031 2.06338 A10 2.07173 0.00000 0.00000 0.00472 0.00479 2.07652 A11 2.07743 0.00005 0.00000 -0.00238 -0.00235 2.07509 A12 1.78747 -0.00005 0.00000 -0.00899 -0.00944 1.77803 A13 1.98487 0.00006 0.00000 0.00187 0.00182 1.98670 A14 1.75627 -0.00003 0.00000 -0.00147 -0.00125 1.75501 A15 1.67963 -0.00010 0.00000 0.00336 0.00346 1.68309 A16 1.76743 0.00007 0.00000 0.01031 0.00988 1.77731 A17 1.68780 -0.00007 0.00000 -0.00417 -0.00413 1.68367 A18 1.75551 0.00003 0.00000 0.00082 0.00109 1.75660 A19 2.06922 0.00004 0.00000 0.00552 0.00558 2.07480 A20 2.08552 -0.00009 0.00000 -0.00950 -0.00945 2.07606 A21 1.98667 0.00004 0.00000 0.00004 0.00000 1.98667 A22 2.06417 -0.00003 0.00000 -0.00118 -0.00109 2.06308 A23 2.10172 0.00001 0.00000 0.00033 0.00011 2.10184 A24 2.06369 0.00001 0.00000 -0.00039 -0.00032 2.06338 A25 1.78747 -0.00005 0.00000 -0.00900 -0.00945 1.77802 A26 1.75626 -0.00003 0.00000 -0.00146 -0.00125 1.75502 A27 1.67964 -0.00010 0.00000 0.00334 0.00345 1.68308 A28 2.07172 0.00000 0.00000 0.00473 0.00480 2.07652 A29 2.07744 0.00005 0.00000 -0.00239 -0.00236 2.07508 A30 1.98487 0.00006 0.00000 0.00187 0.00183 1.98670 D1 2.89154 -0.00006 0.00000 -0.01928 -0.01921 2.87234 D2 -0.60188 -0.00010 0.00000 -0.02325 -0.02329 -0.62517 D3 0.33035 -0.00005 0.00000 -0.01201 -0.01207 0.31828 D4 3.12012 -0.00009 0.00000 -0.01598 -0.01616 3.10395 D5 -1.57429 -0.00010 0.00000 -0.01625 -0.01630 -1.59059 D6 1.21547 -0.00014 0.00000 -0.02023 -0.02039 1.19509 D7 -1.00733 0.00027 0.00000 0.04670 0.04671 -0.96062 D8 1.10354 0.00031 0.00000 0.05388 0.05387 1.15741 D9 3.12524 0.00033 0.00000 0.05301 0.05301 -3.10493 D10 1.10359 0.00031 0.00000 0.05382 0.05380 1.15739 D11 -3.06872 0.00034 0.00000 0.06100 0.06095 -3.00777 D12 -1.04702 0.00037 0.00000 0.06012 0.06010 -0.98692 D13 3.12531 0.00033 0.00000 0.05291 0.05291 -3.10496 D14 -1.04700 0.00037 0.00000 0.06009 0.06007 -0.98694 D15 0.97469 0.00039 0.00000 0.05921 0.05921 1.03391 D16 -3.08739 -0.00004 0.00000 -0.01593 -0.01578 -3.10317 D17 0.64867 -0.00024 0.00000 -0.02413 -0.02413 0.62454 D18 -1.17414 -0.00011 0.00000 -0.02162 -0.02151 -1.19565 D19 -0.29753 -0.00008 0.00000 -0.02006 -0.02002 -0.31755 D20 -2.84466 -0.00028 0.00000 -0.02826 -0.02837 -2.87303 D21 1.61572 -0.00016 0.00000 -0.02575 -0.02575 1.58997 D22 0.91380 0.00026 0.00000 0.04744 0.04738 0.96118 D23 3.05695 0.00022 0.00000 0.04874 0.04870 3.10566 D24 -1.20839 0.00025 0.00000 0.05125 0.05124 -1.15715 D25 3.05696 0.00022 0.00000 0.04873 0.04869 3.10565 D26 -1.08307 0.00019 0.00000 0.05003 0.05001 -1.03305 D27 0.93477 0.00022 0.00000 0.05254 0.05255 0.98732 D28 -1.20838 0.00025 0.00000 0.05123 0.05122 -1.15716 D29 0.93477 0.00022 0.00000 0.05253 0.05255 0.98732 D30 2.95261 0.00024 0.00000 0.05504 0.05508 3.00769 D31 -1.57434 -0.00010 0.00000 -0.01616 -0.01621 -1.59055 D32 1.21545 -0.00014 0.00000 -0.02018 -0.02034 1.19511 D33 2.89162 -0.00007 0.00000 -0.01939 -0.01932 2.87230 D34 -0.60177 -0.00010 0.00000 -0.02342 -0.02346 -0.62523 D35 0.33044 -0.00006 0.00000 -0.01215 -0.01221 0.31823 D36 3.12024 -0.00009 0.00000 -0.01617 -0.01635 3.10389 D37 -1.17411 -0.00012 0.00000 -0.02168 -0.02157 -1.19568 D38 -3.08735 -0.00004 0.00000 -0.01599 -0.01584 -3.10319 D39 0.64872 -0.00024 0.00000 -0.02421 -0.02421 0.62451 D40 1.61578 -0.00016 0.00000 -0.02586 -0.02586 1.58992 D41 -0.29746 -0.00008 0.00000 -0.02017 -0.02013 -0.31759 D42 -2.84458 -0.00028 0.00000 -0.02839 -0.02850 -2.87308 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.149852 0.001800 NO RMS Displacement 0.039377 0.001200 NO Predicted change in Energy=-1.853886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948654 1.272846 0.034245 2 6 0 1.411240 0.001309 0.348857 3 1 0 0.691401 1.493864 -0.985168 4 1 0 1.335483 2.117085 0.577791 5 1 0 1.899380 -0.142096 1.296832 6 6 0 0.900299 -1.114252 -0.302337 7 1 0 1.249371 -2.090685 -0.015353 8 1 0 0.639581 -1.034625 -1.341383 9 6 0 -0.942259 1.211113 0.737468 10 6 0 -1.452154 0.095154 0.085996 11 1 0 -0.682280 1.131423 1.776840 12 1 0 -1.292958 2.187118 0.450685 13 1 0 -1.940254 0.238599 -0.861994 14 6 0 -0.988531 -1.175968 0.400466 15 1 0 -1.373700 -2.020620 -0.143444 16 1 0 -0.730611 -1.396990 1.419563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389163 0.000000 3 H 1.074351 2.127325 0.000000 4 H 1.076020 2.129473 1.801690 0.000000 5 H 2.121336 1.075873 3.056649 2.436986 0.000000 6 C 2.411196 1.389098 2.704102 3.377211 2.121460 7 H 3.377311 2.129622 3.755112 4.250243 2.437486 8 H 2.704127 2.127329 2.553983 3.755101 3.056776 9 C 2.018387 2.674621 2.390872 2.456500 3.196713 10 C 2.674606 2.876966 2.774638 3.478648 3.571441 11 H 2.390938 2.774729 3.105971 2.545706 2.918429 12 H 2.456449 3.478623 2.545576 2.632445 4.041315 13 H 3.196670 3.571412 2.918300 4.041305 4.421340 14 C 3.143803 2.673490 3.445310 4.034438 3.195684 15 H 4.033835 3.476558 4.162301 4.998046 4.039345 16 H 3.444861 2.772937 4.020186 4.162458 2.916621 6 7 8 9 10 6 C 0.000000 7 H 1.075933 0.000000 8 H 1.074212 1.801517 0.000000 9 C 3.143809 4.033838 3.444877 0.000000 10 C 2.673481 3.476550 2.772934 1.389164 0.000000 11 H 3.445372 4.162356 4.020248 1.074352 2.127326 12 H 4.034410 4.998022 4.162432 1.076021 2.129473 13 H 3.195648 4.039316 2.916583 2.121334 1.075873 14 C 2.016288 2.453124 2.388464 2.411196 1.389096 15 H 2.453125 2.627132 2.541760 3.377314 2.129624 16 H 2.388461 2.541756 3.103475 2.704117 2.127327 11 12 13 14 15 11 H 0.000000 12 H 1.801695 0.000000 13 H 3.056645 2.436974 0.000000 14 C 2.704117 3.377209 2.121457 0.000000 15 H 3.755121 4.250243 2.437492 1.075933 0.000000 16 H 2.553989 3.755102 3.056778 1.074212 1.801519 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 -0.975827 -1.205707 -0.257209 2 6 0 -1.411434 0.000084 0.277663 3 1 0 -0.821287 -1.277074 -1.317989 4 1 0 -1.301282 -2.125027 0.197487 5 1 0 -1.802445 0.000055 1.279967 6 6 0 -0.974841 1.205489 -0.257106 7 1 0 -1.298658 2.125215 0.197732 8 1 0 -0.819615 1.276909 -1.317641 9 6 0 0.975904 -1.205653 0.257217 10 6 0 1.411426 0.000164 -0.277668 11 1 0 0.821445 -1.277042 1.318008 12 1 0 1.301357 -2.124951 -0.197525 13 1 0 1.802396 0.000155 -1.279988 14 6 0 0.974775 1.205543 0.257108 15 1 0 1.298539 2.125291 -0.197724 16 1 0 0.819539 1.276946 1.317644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937943 4.0419761 2.4759935 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 231.8834117365 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000079 -0.000045 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619318460 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000354513 0.000170455 0.000013574 2 6 0.000142202 0.000264143 -0.000115789 3 1 0.000077268 -0.000006002 0.000078756 4 1 -0.000128714 0.000079493 -0.000014057 5 1 0.000058692 -0.000011705 -0.000076093 6 6 0.000000374 -0.000394990 -0.000025742 7 1 0.000037577 -0.000088780 -0.000068652 8 1 0.000202949 0.000009911 -0.000063367 9 6 -0.000348067 0.000182464 0.000034356 10 6 -0.000133159 0.000228829 0.000185070 11 1 -0.000072778 0.000019385 -0.000078446 12 1 0.000128718 0.000066516 0.000037337 13 1 -0.000059845 -0.000030435 0.000070285 14 6 -0.000015064 -0.000386271 -0.000083298 15 1 -0.000040916 -0.000102636 0.000041286 16 1 -0.000203750 -0.000000378 0.000064781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394990 RMS 0.000147097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455281 RMS 0.000111853 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06839 -0.00008 0.00000 0.00002 0.00547 Eigenvalues --- 0.01542 0.02050 0.02397 0.02439 0.03557 Eigenvalues --- 0.04524 0.06034 0.06116 0.06232 0.06432 Eigenvalues --- 0.07025 0.07047 0.07351 0.07730 0.07990 Eigenvalues --- 0.07997 0.08396 0.08406 0.09247 0.09517 Eigenvalues --- 0.11520 0.14738 0.15102 0.16965 0.17042 Eigenvalues --- 0.22075 0.36484 0.36518 0.36680 0.36687 Eigenvalues --- 0.36694 0.36749 0.36839 0.36854 0.36875 Eigenvalues --- 0.37104 0.44274 0.45281 0.48854 0.50800 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 R1 1 -0.58207 0.57847 0.12755 0.12754 -0.11074 R10 D35 D36 D3 D4 1 -0.11071 -0.11057 -0.11054 -0.11037 -0.11023 RFO step: Lambda0=1.310546436D-07 Lambda=-8.44421215D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.045 Iteration 1 RMS(Cart)= 0.06838122 RMS(Int)= 0.00940849 Iteration 2 RMS(Cart)= 0.02897064 RMS(Int)= 0.00011412 Iteration 3 RMS(Cart)= 0.00024792 RMS(Int)= 0.00000025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.78061 0.00000 0.00000 0.05667 0.05667 -1.72394 Y9 2.28867 0.00000 0.00000 0.05492 0.05492 2.34360 Z9 1.39361 0.00000 0.00000 0.28938 0.28938 1.68299 R1 2.62514 0.00019 0.00000 0.00019 0.00019 2.62532 R2 2.03023 -0.00009 0.00000 -0.00029 -0.00029 2.02994 R3 2.03338 0.00001 0.00000 0.00023 0.00023 2.03361 R4 3.81420 0.00034 0.00000 0.00265 0.00265 3.81685 R5 2.03310 -0.00004 0.00000 -0.00006 -0.00006 2.03304 R6 2.62501 0.00044 0.00000 -0.00002 -0.00002 2.62500 R7 2.03322 0.00007 0.00000 0.00013 0.00013 2.03335 R8 2.02997 0.00001 0.00000 -0.00027 -0.00027 2.02970 R9 3.81023 0.00046 0.00000 0.00377 0.00377 3.81401 R10 2.62514 0.00019 0.00000 0.00019 0.00019 2.62533 R11 2.03023 -0.00009 0.00000 -0.00028 -0.00028 2.02995 R12 2.03338 0.00001 0.00000 0.00023 0.00023 2.03361 R13 2.03310 -0.00004 0.00000 -0.00006 -0.00006 2.03305 R14 2.62501 0.00045 0.00000 -0.00002 -0.00002 2.62499 R15 2.03322 0.00007 0.00000 0.00013 0.00013 2.03335 R16 2.02997 0.00001 0.00000 -0.00027 -0.00027 2.02970 A1 2.07480 -0.00006 0.00000 0.00015 0.00015 2.07495 A2 2.07607 0.00011 0.00000 -0.00033 -0.00033 2.07574 A3 1.77733 0.00002 0.00000 0.00033 0.00033 1.77766 A4 1.98667 -0.00003 0.00000 -0.00054 -0.00054 1.98612 A5 1.68359 0.00001 0.00000 0.00026 0.00026 1.68385 A6 1.75666 -0.00007 0.00000 0.00070 0.00070 1.75736 A7 2.06309 -0.00004 0.00000 -0.00071 -0.00071 2.06238 A8 2.10184 0.00012 0.00000 0.00117 0.00117 2.10301 A9 2.06338 -0.00008 0.00000 -0.00115 -0.00115 2.06222 A10 2.07652 0.00008 0.00000 -0.00012 -0.00012 2.07640 A11 2.07509 -0.00011 0.00000 -0.00023 -0.00023 2.07485 A12 1.77803 -0.00004 0.00000 -0.00010 -0.00010 1.77792 A13 1.98670 -0.00004 0.00000 0.00023 0.00023 1.98693 A14 1.75501 0.00004 0.00000 -0.00054 -0.00054 1.75447 A15 1.68309 0.00014 0.00000 0.00090 0.00090 1.68399 A16 1.77731 0.00002 0.00000 0.00031 0.00031 1.77762 A17 1.68367 0.00001 0.00000 0.00033 0.00033 1.68400 A18 1.75660 -0.00007 0.00000 0.00063 0.00063 1.75723 A19 2.07480 -0.00006 0.00000 0.00016 0.00016 2.07495 A20 2.07606 0.00011 0.00000 -0.00033 -0.00033 2.07573 A21 1.98667 -0.00003 0.00000 -0.00054 -0.00054 1.98614 A22 2.06308 -0.00004 0.00000 -0.00071 -0.00071 2.06237 A23 2.10184 0.00012 0.00000 0.00117 0.00117 2.10301 A24 2.06338 -0.00008 0.00000 -0.00115 -0.00116 2.06222 A25 1.77802 -0.00004 0.00000 -0.00011 -0.00011 1.77791 A26 1.75502 0.00004 0.00000 -0.00055 -0.00055 1.75447 A27 1.68308 0.00014 0.00000 0.00091 0.00091 1.68399 A28 2.07652 0.00008 0.00000 -0.00012 -0.00012 2.07641 A29 2.07508 -0.00011 0.00000 -0.00023 -0.00023 2.07485 A30 1.98670 -0.00004 0.00000 0.00023 0.00023 1.98693 D1 2.87234 -0.00002 0.00000 0.00091 0.00091 2.87324 D2 -0.62517 -0.00005 0.00000 -0.00149 -0.00149 -0.62667 D3 0.31828 -0.00005 0.00000 0.00240 0.00240 0.32068 D4 3.10395 -0.00007 0.00000 0.00000 0.00000 3.10395 D5 -1.59059 -0.00002 0.00000 0.00147 0.00147 -1.58911 D6 1.19509 -0.00004 0.00000 -0.00093 -0.00093 1.19416 D7 -0.96062 0.00011 0.00000 0.00189 0.00189 -0.95872 D8 1.15741 0.00006 0.00000 0.00225 0.00225 1.15966 D9 -3.10493 0.00001 0.00000 0.00191 0.00191 -3.10302 D10 1.15739 0.00006 0.00000 0.00222 0.00222 1.15962 D11 -3.00777 0.00001 0.00000 0.00257 0.00257 -3.00519 D12 -0.98692 -0.00004 0.00000 0.00224 0.00224 -0.98468 D13 -3.10496 0.00001 0.00000 0.00188 0.00188 -3.10309 D14 -0.98694 -0.00004 0.00000 0.00223 0.00223 -0.98471 D15 1.03391 -0.00008 0.00000 0.00189 0.00189 1.03580 D16 -3.10317 -0.00003 0.00000 0.00137 0.00137 -3.10179 D17 0.62454 0.00012 0.00000 0.00153 0.00153 0.62607 D18 -1.19565 0.00002 0.00000 0.00059 0.00059 -1.19506 D19 -0.31755 -0.00004 0.00000 -0.00094 -0.00094 -0.31849 D20 -2.87303 0.00011 0.00000 -0.00079 -0.00079 -2.87381 D21 1.58997 0.00001 0.00000 -0.00172 -0.00172 1.58825 D22 0.96118 -0.00013 0.00000 -0.00085 -0.00085 0.96032 D23 3.10566 -0.00005 0.00000 -0.00122 -0.00122 3.10443 D24 -1.15715 -0.00005 0.00000 -0.00086 -0.00086 -1.15802 D25 3.10565 -0.00005 0.00000 -0.00122 -0.00122 3.10443 D26 -1.03305 0.00004 0.00000 -0.00160 -0.00160 -1.03465 D27 0.98732 0.00004 0.00000 -0.00123 -0.00123 0.98609 D28 -1.15716 -0.00005 0.00000 -0.00086 -0.00086 -1.15802 D29 0.98732 0.00004 0.00000 -0.00124 -0.00124 0.98608 D30 3.00769 0.00004 0.00000 -0.00087 -0.00087 3.00682 D31 -1.59055 -0.00002 0.00000 0.00150 0.00150 -1.58905 D32 1.19511 -0.00004 0.00000 -0.00090 -0.00090 1.19420 D33 2.87230 -0.00002 0.00000 0.00086 0.00086 2.87316 D34 -0.62523 -0.00004 0.00000 -0.00155 -0.00155 -0.62678 D35 0.31823 -0.00005 0.00000 0.00234 0.00234 0.32057 D36 3.10389 -0.00007 0.00000 -0.00007 -0.00007 3.10382 D37 -1.19568 0.00002 0.00000 0.00056 0.00056 -1.19511 D38 -3.10319 -0.00003 0.00000 0.00135 0.00135 -3.10184 D39 0.62451 0.00012 0.00000 0.00149 0.00149 0.62600 D40 1.58992 0.00001 0.00000 -0.00175 -0.00175 1.58817 D41 -0.31759 -0.00004 0.00000 -0.00096 -0.00096 -0.31855 D42 -2.87308 0.00011 0.00000 -0.00082 -0.00082 -2.87390 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.386656 0.001800 NO RMS Displacement 0.095962 0.001200 NO Predicted change in Energy=-7.491998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954048 1.307733 0.121282 2 6 0 1.410615 0.018769 0.366571 3 1 0 0.663622 1.573977 -0.878054 4 1 0 1.372443 2.124101 0.683928 5 1 0 1.929404 -0.169043 1.290161 6 6 0 0.861784 -1.063894 -0.308853 7 1 0 1.207897 -2.055062 -0.073107 8 1 0 0.565368 -0.939839 -1.333730 9 6 0 -0.912271 1.240177 0.890600 10 6 0 -1.460154 0.156712 0.215337 11 1 0 -0.616488 1.116969 1.915900 12 1 0 -1.260997 2.230684 0.655294 13 1 0 -1.978909 0.343642 -0.708452 14 6 0 -1.002638 -1.131638 0.461095 15 1 0 -1.418369 -1.948647 -0.102329 16 1 0 -0.711661 -1.397008 1.460364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389262 0.000000 3 H 1.074200 2.127384 0.000000 4 H 1.076142 2.129459 1.801347 0.000000 5 H 2.120958 1.075841 3.056383 2.436438 0.000000 6 C 2.412083 1.389090 2.705850 3.377824 2.120711 7 H 3.377961 2.129598 3.756874 4.250362 2.436419 8 H 2.705497 2.127062 2.556671 3.756333 3.056063 9 C 2.019791 2.676237 2.392279 2.458445 3.196978 10 C 2.676203 2.878057 2.777512 3.480489 3.570779 11 H 2.392410 2.777699 3.107043 2.547139 2.920093 12 H 2.458339 3.480437 2.546876 2.635751 4.042326 13 H 3.196899 3.570726 2.919839 4.042315 4.419526 14 C 3.145571 2.675100 3.448202 4.036149 3.195436 15 H 4.035142 3.477606 4.164771 4.999410 4.039010 16 H 3.447223 2.775763 4.023227 4.164678 2.917549 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074070 1.801593 0.000000 9 C 3.145584 4.035151 3.447249 0.000000 10 C 2.675080 3.477591 2.775747 1.389263 0.000000 11 H 3.448330 4.164890 4.023349 1.074202 2.127388 12 H 4.036090 4.999363 4.164618 1.076142 2.129457 13 H 3.195368 4.038957 2.917471 2.120957 1.075842 14 C 2.018286 2.454496 2.390988 2.412084 1.389087 15 H 2.454493 2.628583 2.543473 3.377965 2.129600 16 H 2.390988 2.543476 3.105924 2.705480 2.127059 11 12 13 14 15 11 H 0.000000 12 H 1.801355 0.000000 13 H 3.056378 2.436417 0.000000 14 C 2.705883 3.377820 2.120706 0.000000 15 H 3.756896 4.250361 2.436428 1.076003 0.000000 16 H 2.556688 3.756335 3.056066 1.074071 1.801597 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 -0.976710 -1.206211 -0.256488 2 6 0 -1.412016 0.000169 0.277557 3 1 0 -0.823460 -1.278923 -1.317211 4 1 0 -1.302677 -2.125034 0.199132 5 1 0 -1.800843 0.000601 1.280676 6 6 0 -0.975942 1.205872 -0.256944 7 1 0 -1.299252 2.125327 0.198971 8 1 0 -0.822157 1.277748 -1.317515 9 6 0 0.976850 -1.206114 0.256504 10 6 0 1.411997 0.000313 -0.277568 11 1 0 0.823762 -1.278874 1.317249 12 1 0 1.302799 -2.124898 -0.199210 13 1 0 1.800751 0.000783 -1.280716 14 6 0 0.975824 1.205969 0.256949 15 1 0 1.299037 2.125462 -0.198957 16 1 0 0.822030 1.277813 1.317522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914790 4.0375956 2.4734168 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 231.8128534667 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000266 -0.000011 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319623 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000324126 0.000152417 0.000048923 2 6 -0.000138137 0.000126711 0.000198214 3 1 -0.000034851 -0.000028022 -0.000044725 4 1 -0.000224214 0.000003561 0.000012967 5 1 0.000176067 0.000024700 -0.000064402 6 6 0.000072127 -0.000254532 0.000082048 7 1 0.000008053 -0.000027718 -0.000090725 8 1 0.000012432 -0.000006889 -0.000141231 9 6 -0.000311650 0.000186686 0.000008124 10 6 0.000146984 0.000180379 -0.000141942 11 1 0.000040453 -0.000044294 0.000028335 12 1 0.000217826 -0.000010332 -0.000008860 13 1 -0.000174329 0.000013098 0.000071474 14 6 -0.000087716 -0.000203151 -0.000162724 15 1 -0.000010859 -0.000057205 0.000074681 16 1 -0.000016313 -0.000055410 0.000129844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324126 RMS 0.000129091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316590 RMS 0.000072915 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06838 -0.00001 0.00000 0.00002 0.00547 Eigenvalues --- 0.01520 0.02042 0.02398 0.02398 0.03556 Eigenvalues --- 0.04525 0.06036 0.06102 0.06233 0.06430 Eigenvalues --- 0.07013 0.07045 0.07346 0.07725 0.07989 Eigenvalues --- 0.07996 0.08392 0.08403 0.09249 0.09516 Eigenvalues --- 0.11521 0.14731 0.15094 0.16976 0.17042 Eigenvalues --- 0.22077 0.36484 0.36517 0.36680 0.36686 Eigenvalues --- 0.36694 0.36749 0.36839 0.36854 0.36875 Eigenvalues --- 0.37104 0.44278 0.45284 0.48854 0.50798 Eigenvectors required to have negative eigenvalues: R9 R4 R6 R14 D35 1 -0.58218 0.57846 0.12757 0.12755 -0.11071 R1 R10 D36 D3 D4 1 -0.11068 -0.11065 -0.11052 -0.11051 -0.11022 RFO step: Lambda0=3.475263625D-09 Lambda=-7.98529640D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.07206194 RMS(Int)= 0.00922959 Iteration 2 RMS(Cart)= 0.02733589 RMS(Int)= 0.00010558 Iteration 3 RMS(Cart)= 0.00022861 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.72394 0.00000 0.00000 -0.04942 -0.04942 -1.77337 Y9 2.34360 0.00000 0.00000 -0.06905 -0.06905 2.27454 Z9 1.68299 0.00000 0.00000 -0.28772 -0.28772 1.39527 R1 2.62532 0.00011 0.00000 0.00015 0.00015 2.62547 R2 2.02994 0.00004 0.00000 -0.00007 -0.00007 2.02988 R3 2.03361 -0.00008 0.00000 -0.00006 -0.00006 2.03356 R4 3.81685 -0.00001 0.00000 0.00140 0.00140 3.81825 R5 2.03304 0.00003 0.00000 -0.00010 -0.00010 2.03294 R6 2.62500 0.00032 0.00000 0.00004 0.00004 2.62504 R7 2.03335 0.00001 0.00000 0.00003 0.00003 2.03338 R8 2.02970 0.00013 0.00000 0.00000 0.00000 2.02970 R9 3.81401 0.00019 0.00000 0.00175 0.00175 3.81576 R10 2.62533 0.00011 0.00000 0.00015 0.00015 2.62547 R11 2.02995 0.00004 0.00000 -0.00007 -0.00007 2.02988 R12 2.03361 -0.00008 0.00000 -0.00006 -0.00006 2.03356 R13 2.03305 0.00002 0.00000 -0.00010 -0.00010 2.03294 R14 2.62499 0.00032 0.00000 0.00004 0.00004 2.62503 R15 2.03335 0.00001 0.00000 0.00003 0.00003 2.03338 R16 2.02970 0.00013 0.00000 0.00000 0.00000 2.02970 A1 2.07495 -0.00001 0.00000 -0.00029 -0.00029 2.07466 A2 2.07574 0.00008 0.00000 0.00045 0.00045 2.07619 A3 1.77766 0.00003 0.00000 -0.00003 -0.00003 1.77763 A4 1.98612 0.00001 0.00000 0.00012 0.00012 1.98625 A5 1.68385 -0.00004 0.00000 0.00004 0.00004 1.68389 A6 1.75736 -0.00012 0.00000 -0.00054 -0.00054 1.75682 A7 2.06238 -0.00002 0.00000 0.00014 0.00014 2.06251 A8 2.10301 0.00003 0.00000 0.00000 0.00000 2.10300 A9 2.06222 0.00000 0.00000 0.00014 0.00014 2.06236 A10 2.07640 0.00004 0.00000 0.00022 0.00022 2.07662 A11 2.07485 -0.00002 0.00000 -0.00022 -0.00022 2.07464 A12 1.77792 -0.00004 0.00000 0.00004 0.00004 1.77797 A13 1.98693 -0.00004 0.00000 -0.00018 -0.00018 1.98674 A14 1.75447 0.00005 0.00000 0.00045 0.00045 1.75492 A15 1.68399 0.00003 0.00000 -0.00019 -0.00019 1.68380 A16 1.77762 0.00003 0.00000 -0.00002 -0.00002 1.77760 A17 1.68400 -0.00005 0.00000 0.00000 0.00000 1.68399 A18 1.75723 -0.00011 0.00000 -0.00050 -0.00050 1.75674 A19 2.07495 -0.00001 0.00000 -0.00029 -0.00029 2.07466 A20 2.07573 0.00007 0.00000 0.00045 0.00045 2.07618 A21 1.98614 0.00000 0.00000 0.00012 0.00012 1.98625 A22 2.06237 -0.00002 0.00000 0.00014 0.00014 2.06251 A23 2.10301 0.00003 0.00000 0.00000 0.00000 2.10301 A24 2.06222 0.00000 0.00000 0.00014 0.00014 2.06236 A25 1.77791 -0.00004 0.00000 0.00005 0.00005 1.77795 A26 1.75447 0.00005 0.00000 0.00045 0.00045 1.75492 A27 1.68399 0.00002 0.00000 -0.00019 -0.00019 1.68380 A28 2.07641 0.00004 0.00000 0.00022 0.00022 2.07662 A29 2.07485 -0.00002 0.00000 -0.00022 -0.00022 2.07463 A30 1.98693 -0.00004 0.00000 -0.00018 -0.00018 1.98675 D1 2.87324 -0.00002 0.00000 -0.00067 -0.00067 2.87258 D2 -0.62667 0.00003 0.00000 0.00020 0.00020 -0.62646 D3 0.32068 -0.00015 0.00000 -0.00122 -0.00122 0.31946 D4 3.10395 -0.00010 0.00000 -0.00035 -0.00035 3.10360 D5 -1.58911 -0.00006 0.00000 -0.00074 -0.00074 -1.58986 D6 1.19416 -0.00001 0.00000 0.00013 0.00013 1.19429 D7 -0.95872 0.00002 0.00000 -0.00026 -0.00026 -0.95899 D8 1.15966 0.00000 0.00000 -0.00058 -0.00058 1.15908 D9 -3.10302 -0.00003 0.00000 -0.00056 -0.00056 -3.10359 D10 1.15962 0.00000 0.00000 -0.00057 -0.00057 1.15905 D11 -3.00519 -0.00002 0.00000 -0.00088 -0.00088 -3.00607 D12 -0.98468 -0.00005 0.00000 -0.00087 -0.00087 -0.98555 D13 -3.10309 -0.00003 0.00000 -0.00055 -0.00055 -3.10363 D14 -0.98471 -0.00005 0.00000 -0.00086 -0.00086 -0.98557 D15 1.03580 -0.00008 0.00000 -0.00085 -0.00085 1.03495 D16 -3.10179 -0.00004 0.00000 -0.00051 -0.00051 -3.10231 D17 0.62607 0.00000 0.00000 -0.00013 -0.00013 0.62594 D18 -1.19506 0.00001 0.00000 0.00015 0.00015 -1.19491 D19 -0.31849 0.00001 0.00000 0.00036 0.00036 -0.31813 D20 -2.87381 0.00005 0.00000 0.00074 0.00074 -2.87307 D21 1.58825 0.00005 0.00000 0.00102 0.00102 1.58927 D22 0.96032 -0.00004 0.00000 -0.00027 -0.00027 0.96005 D23 3.10443 0.00000 0.00000 0.00015 0.00015 3.10458 D24 -1.15802 -0.00002 0.00000 0.00000 0.00000 -1.15802 D25 3.10443 0.00000 0.00000 0.00015 0.00015 3.10458 D26 -1.03465 0.00005 0.00000 0.00057 0.00057 -1.03408 D27 0.98609 0.00002 0.00000 0.00042 0.00042 0.98651 D28 -1.15802 -0.00002 0.00000 0.00000 0.00000 -1.15802 D29 0.98608 0.00002 0.00000 0.00042 0.00042 0.98651 D30 3.00682 0.00000 0.00000 0.00028 0.00028 3.00710 D31 -1.58905 -0.00006 0.00000 -0.00076 -0.00076 -1.58981 D32 1.19420 -0.00001 0.00000 0.00011 0.00011 1.19432 D33 2.87316 -0.00002 0.00000 -0.00064 -0.00064 2.87251 D34 -0.62678 0.00003 0.00000 0.00023 0.00023 -0.62654 D35 0.32057 -0.00014 0.00000 -0.00119 -0.00119 0.31938 D36 3.10382 -0.00009 0.00000 -0.00031 -0.00031 3.10351 D37 -1.19511 0.00001 0.00000 0.00017 0.00017 -1.19494 D38 -3.10184 -0.00004 0.00000 -0.00050 -0.00050 -3.10234 D39 0.62600 0.00001 0.00000 -0.00011 -0.00011 0.62590 D40 1.58817 0.00006 0.00000 0.00105 0.00105 1.58922 D41 -0.31855 0.00001 0.00000 0.00038 0.00038 -0.31818 D42 -2.87390 0.00005 0.00000 0.00077 0.00077 -2.87313 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.381535 0.001800 NO RMS Displacement 0.097559 0.001200 NO Predicted change in Energy=-1.856932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953749 1.266401 0.032449 2 6 0 1.416473 -0.006286 0.342961 3 1 0 0.695834 1.490310 -0.985967 4 1 0 1.341698 2.109210 0.577595 5 1 0 1.904989 -0.152015 1.290289 6 6 0 0.904778 -1.120942 -0.309219 7 1 0 1.254144 -2.097897 -0.024059 8 1 0 0.643509 -1.039542 -1.347843 9 6 0 -0.938425 1.203637 0.738345 10 6 0 -1.449361 0.088335 0.086185 11 1 0 -0.677728 1.122772 1.777252 12 1 0 -1.289557 2.180124 0.453395 13 1 0 -1.937843 0.233408 -0.861262 14 6 0 -0.985891 -1.183773 0.396926 15 1 0 -1.372022 -2.027032 -0.148628 16 1 0 -0.727486 -1.407125 1.415243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389339 0.000000 3 H 1.074164 2.127245 0.000000 4 H 1.076111 2.129781 1.801362 0.000000 5 H 2.121066 1.075786 3.056245 2.436877 0.000000 6 C 2.412165 1.389111 2.705602 3.378049 2.120770 7 H 3.378154 2.129763 3.756622 4.250811 2.436712 8 H 2.705333 2.126949 2.556138 3.756250 3.055941 9 C 2.020533 2.676899 2.392956 2.458631 3.198036 10 C 2.676876 2.878870 2.777932 3.480723 3.572016 11 H 2.393050 2.778064 3.107594 2.547611 2.921069 12 H 2.458558 3.480687 2.547427 2.635139 4.042819 13 H 3.197983 3.571980 2.920892 4.042812 4.420981 14 C 3.146172 2.675956 3.448378 4.036589 3.196843 15 H 4.035926 3.478618 4.165196 5.000017 4.040417 16 H 3.447668 2.776455 4.023281 4.165068 2.919048 6 7 8 9 10 6 C 0.000000 7 H 1.076018 0.000000 8 H 1.074071 1.801498 0.000000 9 C 3.146181 4.035932 3.447687 0.000000 10 C 2.675942 3.478606 2.776445 1.389340 0.000000 11 H 3.448469 4.165280 4.023368 1.074165 2.127248 12 H 4.036548 4.999984 4.165026 1.076112 2.129779 13 H 3.196797 4.040380 2.918996 2.121066 1.075786 14 C 2.019212 2.455730 2.391645 2.412166 1.389108 15 H 2.455730 2.630074 2.544724 3.378158 2.129764 16 H 2.391644 2.544723 3.106347 2.705322 2.126946 11 12 13 14 15 11 H 0.000000 12 H 1.801368 0.000000 13 H 3.056242 2.436862 0.000000 14 C 2.705626 3.378047 2.120766 0.000000 15 H 3.756637 4.250810 2.436717 1.076017 0.000000 16 H 2.556151 3.756253 3.055943 1.074072 1.801500 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 -0.977094 -1.206221 -0.256573 2 6 0 -1.412404 0.000156 0.277677 3 1 0 -0.823895 -1.278470 -1.317298 4 1 0 -1.302430 -2.125323 0.198864 5 1 0 -1.801855 0.000475 1.280494 6 6 0 -0.976446 1.205944 -0.256780 7 1 0 -1.299994 2.125488 0.198818 8 1 0 -0.822761 1.277668 -1.317376 9 6 0 0.977189 -1.206155 0.256584 10 6 0 1.412391 0.000254 -0.277684 11 1 0 0.824105 -1.278437 1.317325 12 1 0 1.302513 -2.125230 -0.198919 13 1 0 1.801792 0.000600 -1.280521 14 6 0 0.976365 1.206011 0.256783 15 1 0 1.299849 2.125580 -0.198808 16 1 0 0.822672 1.277713 1.317381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912767 4.0350060 2.4723614 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 231.7819965765 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320887 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 0.000252334 0.000037958 0.000092877 2 6 -0.000207335 0.000182727 0.000158916 3 1 -0.000074406 -0.000001748 -0.000055590 4 1 -0.000171969 -0.000012703 0.000008859 5 1 0.000154607 0.000018153 -0.000005665 6 6 0.000058101 -0.000206876 0.000051424 7 1 -0.000015324 -0.000012651 -0.000049789 8 1 -0.000021522 -0.000015216 -0.000135067 9 6 -0.000250773 0.000073996 -0.000079994 10 6 0.000213413 0.000213942 -0.000101589 11 1 0.000080004 -0.000020103 0.000050203 12 1 0.000167034 -0.000017440 -0.000009611 13 1 -0.000153530 0.000021668 0.000011549 14 6 -0.000064705 -0.000181375 -0.000105319 15 1 0.000015012 -0.000026787 0.000043661 16 1 0.000019061 -0.000053544 0.000125135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252334 RMS 0.000113359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259600 RMS 0.000059411 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06837 -0.00284 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02022 0.02355 0.02398 0.03556 Eigenvalues --- 0.04524 0.06035 0.06089 0.06233 0.06523 Eigenvalues --- 0.07034 0.07046 0.07435 0.07722 0.07989 Eigenvalues --- 0.07997 0.08392 0.08570 0.09249 0.09791 Eigenvalues --- 0.11521 0.14735 0.15101 0.16975 0.17041 Eigenvalues --- 0.22076 0.36484 0.36520 0.36680 0.36686 Eigenvalues --- 0.36694 0.36750 0.36839 0.36855 0.36875 Eigenvalues --- 0.37147 0.44280 0.45286 0.48854 0.50834 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58134 -0.57934 0.12747 0.12746 -0.11081 D35 D4 D3 R1 R10 1 -0.11056 -0.11051 -0.11037 -0.11025 -0.11022 RFO step: Lambda0=8.003470643D-09 Lambda=-2.84328740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.09577898 RMS(Int)= 0.00673842 Iteration 2 RMS(Cart)= 0.02437671 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.77337 0.00000 0.00000 -0.13682 -0.13682 -1.91019 Y9 2.27454 0.00000 0.00000 0.26424 0.26424 2.53878 Z9 1.39527 0.00000 0.00000 -0.03244 -0.03244 1.36283 R1 2.62547 0.00001 0.00000 0.00161 0.00161 2.62708 R2 2.02988 0.00007 0.00000 -0.00106 -0.00106 2.02882 R3 2.03356 -0.00007 0.00000 -0.00001 -0.00001 2.03354 R4 3.81825 -0.00011 0.00000 0.01172 0.01172 3.82997 R5 2.03294 0.00006 0.00000 -0.00130 -0.00130 2.03164 R6 2.62504 0.00026 0.00000 -0.00011 -0.00011 2.62493 R7 2.03338 -0.00001 0.00000 0.00037 0.00037 2.03374 R8 2.02970 0.00013 0.00000 -0.00083 -0.00083 2.02887 R9 3.81576 0.00006 0.00000 0.01194 0.01194 3.82770 R10 2.62547 0.00001 0.00000 0.00162 0.00162 2.62709 R11 2.02988 0.00007 0.00000 -0.00105 -0.00105 2.02882 R12 2.03356 -0.00007 0.00000 -0.00001 -0.00001 2.03354 R13 2.03294 0.00006 0.00000 -0.00130 -0.00130 2.03164 R14 2.62503 0.00026 0.00000 -0.00010 -0.00010 2.62493 R15 2.03338 -0.00001 0.00000 0.00037 0.00037 2.03375 R16 2.02970 0.00013 0.00000 -0.00083 -0.00083 2.02887 A1 2.07466 0.00001 0.00000 -0.00360 -0.00360 2.07106 A2 2.07619 0.00005 0.00000 0.00297 0.00297 2.07915 A3 1.77763 0.00003 0.00000 0.00003 0.00003 1.77766 A4 1.98625 0.00001 0.00000 0.00007 0.00007 1.98632 A5 1.68389 -0.00006 0.00000 0.00200 0.00200 1.68589 A6 1.75682 -0.00009 0.00000 -0.00113 -0.00113 1.75569 A7 2.06251 -0.00002 0.00000 0.00130 0.00130 2.06381 A8 2.10300 0.00002 0.00000 -0.00104 -0.00104 2.10196 A9 2.06236 0.00001 0.00000 0.00064 0.00064 2.06300 A10 2.07662 0.00004 0.00000 0.00170 0.00169 2.07831 A11 2.07464 0.00000 0.00000 -0.00296 -0.00296 2.07167 A12 1.77797 -0.00005 0.00000 0.00104 0.00104 1.77900 A13 1.98674 -0.00003 0.00000 -0.00117 -0.00117 1.98557 A14 1.75492 0.00002 0.00000 0.00309 0.00308 1.75800 A15 1.68380 0.00002 0.00000 0.00009 0.00009 1.68389 A16 1.77760 0.00003 0.00000 0.00006 0.00006 1.77766 A17 1.68399 -0.00006 0.00000 0.00187 0.00187 1.68586 A18 1.75674 -0.00009 0.00000 -0.00101 -0.00101 1.75573 A19 2.07466 0.00001 0.00000 -0.00361 -0.00361 2.07105 A20 2.07618 0.00005 0.00000 0.00298 0.00298 2.07916 A21 1.98625 0.00001 0.00000 0.00006 0.00006 1.98631 A22 2.06251 -0.00002 0.00000 0.00131 0.00131 2.06382 A23 2.10301 0.00002 0.00000 -0.00105 -0.00105 2.10196 A24 2.06236 0.00001 0.00000 0.00064 0.00064 2.06300 A25 1.77795 -0.00004 0.00000 0.00105 0.00105 1.77900 A26 1.75492 0.00002 0.00000 0.00309 0.00309 1.75801 A27 1.68380 0.00001 0.00000 0.00010 0.00010 1.68390 A28 2.07662 0.00004 0.00000 0.00169 0.00168 2.07830 A29 2.07463 0.00000 0.00000 -0.00296 -0.00296 2.07168 A30 1.98675 -0.00003 0.00000 -0.00118 -0.00118 1.98557 D1 2.87258 0.00000 0.00000 -0.00380 -0.00380 2.86878 D2 -0.62646 0.00005 0.00000 -0.00083 -0.00083 -0.62730 D3 0.31946 -0.00012 0.00000 -0.00279 -0.00279 0.31666 D4 3.10360 -0.00007 0.00000 0.00017 0.00017 3.10377 D5 -1.58986 -0.00005 0.00000 -0.00267 -0.00268 -1.59253 D6 1.19429 0.00000 0.00000 0.00029 0.00029 1.19457 D7 -0.95899 0.00001 0.00000 -0.00236 -0.00236 -0.96135 D8 1.15908 0.00001 0.00000 -0.00557 -0.00557 1.15351 D9 -3.10359 -0.00002 0.00000 -0.00523 -0.00523 -3.10882 D10 1.15905 0.00001 0.00000 -0.00552 -0.00552 1.15353 D11 -3.00607 0.00000 0.00000 -0.00873 -0.00873 -3.01480 D12 -0.98555 -0.00003 0.00000 -0.00839 -0.00839 -0.99394 D13 -3.10363 -0.00002 0.00000 -0.00516 -0.00517 -3.10880 D14 -0.98557 -0.00003 0.00000 -0.00837 -0.00837 -0.99394 D15 1.03495 -0.00006 0.00000 -0.00804 -0.00804 1.02692 D16 -3.10231 -0.00002 0.00000 -0.00372 -0.00373 -3.10603 D17 0.62594 -0.00002 0.00000 0.00112 0.00112 0.62706 D18 -1.19491 -0.00001 0.00000 0.00143 0.00143 -1.19348 D19 -0.31813 0.00003 0.00000 -0.00063 -0.00063 -0.31876 D20 -2.87307 0.00002 0.00000 0.00421 0.00421 -2.86886 D21 1.58927 0.00003 0.00000 0.00452 0.00452 1.59379 D22 0.96005 -0.00003 0.00000 -0.00094 -0.00094 0.95911 D23 3.10458 0.00000 0.00000 0.00241 0.00241 3.10699 D24 -1.15802 -0.00002 0.00000 0.00188 0.00187 -1.15614 D25 3.10458 0.00000 0.00000 0.00241 0.00241 3.10699 D26 -1.03408 0.00003 0.00000 0.00576 0.00576 -1.02832 D27 0.98651 0.00001 0.00000 0.00523 0.00523 0.99174 D28 -1.15802 -0.00002 0.00000 0.00188 0.00188 -1.15614 D29 0.98651 0.00001 0.00000 0.00523 0.00523 0.99174 D30 3.00710 -0.00001 0.00000 0.00470 0.00470 3.01180 D31 -1.58981 -0.00005 0.00000 -0.00270 -0.00271 -1.59252 D32 1.19432 0.00000 0.00000 0.00026 0.00026 1.19457 D33 2.87251 0.00000 0.00000 -0.00369 -0.00369 2.86882 D34 -0.62654 0.00006 0.00000 -0.00073 -0.00073 -0.62727 D35 0.31938 -0.00012 0.00000 -0.00265 -0.00265 0.31673 D36 3.10351 -0.00007 0.00000 0.00031 0.00031 3.10382 D37 -1.19494 -0.00001 0.00000 0.00147 0.00147 -1.19347 D38 -3.10234 -0.00002 0.00000 -0.00369 -0.00369 -3.10603 D39 0.62590 -0.00002 0.00000 0.00118 0.00118 0.62707 D40 1.58922 0.00004 0.00000 0.00456 0.00456 1.59378 D41 -0.31818 0.00003 0.00000 -0.00059 -0.00059 -0.31877 D42 -2.87313 0.00003 0.00000 0.00427 0.00427 -2.86886 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.292882 0.001800 NO RMS Displacement 0.117784 0.001200 NO Predicted change in Energy=-1.305580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896139 1.381674 0.035860 2 6 0 1.348050 0.112329 0.378160 3 1 0 0.654244 1.582732 -0.990634 4 1 0 1.280132 2.235236 0.566883 5 1 0 1.826050 -0.017447 1.332364 6 6 0 0.837622 -1.011705 -0.258614 7 1 0 1.178766 -1.985777 0.046403 8 1 0 0.591993 -0.946342 -1.301725 9 6 0 -1.010828 1.343465 0.721179 10 6 0 -1.521248 0.219017 0.082636 11 1 0 -0.765632 1.276480 1.764263 12 1 0 -1.350171 2.318136 0.416444 13 1 0 -1.999241 0.348772 -0.871575 14 6 0 -1.069289 -1.049500 0.423324 15 1 0 -1.455079 -1.902334 -0.107780 16 1 0 -0.827023 -1.252139 1.449448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390191 0.000000 3 H 1.073605 2.125335 0.000000 4 H 1.076106 2.132361 1.800932 0.000000 5 H 2.122074 1.075096 3.054508 2.441017 0.000000 6 C 2.412137 1.389054 2.701960 3.379332 2.120555 7 H 3.379307 2.130908 3.752976 4.254189 2.438647 8 H 2.702091 2.124716 2.548895 3.753354 3.053550 9 C 2.026733 2.682847 2.400004 2.463242 3.205231 10 C 2.682856 2.886449 2.782875 3.485306 3.580802 11 H 2.399984 2.782837 3.114369 2.556967 2.928754 12 H 2.463273 3.485319 2.557023 2.635906 4.047498 13 H 3.205238 3.580796 2.928791 4.047492 4.429934 14 C 3.150181 2.682427 3.449419 4.041024 3.205382 15 H 4.041481 3.486049 4.168256 5.005600 4.048781 16 H 3.450288 2.782153 4.023014 4.169029 2.928647 6 7 8 9 10 6 C 0.000000 7 H 1.076211 0.000000 8 H 1.073632 1.800604 0.000000 9 C 3.150173 4.041472 3.450274 0.000000 10 C 2.682424 3.486044 2.782140 1.390197 0.000000 11 H 3.449384 4.168219 4.022979 1.073607 2.125335 12 H 4.041038 5.005609 4.169043 1.076105 2.132369 13 H 3.205372 4.048768 2.928624 2.122084 1.075097 14 C 2.025531 2.464231 2.397142 2.412139 1.389054 15 H 2.464234 2.639673 2.555373 3.379310 2.130908 16 H 2.397150 2.555376 3.110638 2.702095 2.124717 11 12 13 14 15 11 H 0.000000 12 H 1.800930 0.000000 13 H 3.054517 2.441041 0.000000 14 C 2.701945 3.379337 2.120552 0.000000 15 H 3.752964 4.254196 2.438641 1.076212 0.000000 16 H 2.548880 3.753351 3.053549 1.073632 1.800602 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 -0.980285 -1.206161 -0.257036 2 6 0 -1.415988 0.000238 0.279056 3 1 0 -0.829576 -1.273745 -1.317860 4 1 0 -1.303478 -2.127507 0.195369 5 1 0 -1.807416 0.000263 1.280362 6 6 0 -0.979992 1.205975 -0.255340 7 1 0 -1.304893 2.126681 0.197397 8 1 0 -0.828845 1.275150 -1.316026 9 6 0 0.980169 -1.206250 0.257033 10 6 0 1.415990 0.000114 -0.279058 11 1 0 0.829429 -1.273802 1.317856 12 1 0 1.303310 -2.127629 -0.195341 13 1 0 1.807411 0.000112 -1.280369 14 6 0 0.980105 1.205889 0.255342 15 1 0 1.305091 2.126566 -0.197393 16 1 0 0.828973 1.275078 1.316029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917680 4.0135924 2.4644033 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 231.5519013387 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000301 0.000040 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619294977 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000098551 -0.000830221 0.000606692 2 6 -0.001148764 0.000783647 0.000106497 3 1 -0.000623742 0.000291786 -0.000345145 4 1 -0.000047954 -0.000219107 0.000124984 5 1 0.000201417 0.000025837 0.000534490 6 6 0.000201847 -0.000137384 -0.000106413 7 1 -0.000258016 0.000176608 0.000221009 8 1 -0.000532338 -0.000128148 -0.000425881 9 6 -0.000137702 -0.000657776 -0.000789480 10 6 0.001188362 0.000733546 0.000081884 11 1 0.000633184 0.000168834 0.000401240 12 1 0.000040067 -0.000183732 -0.000176948 13 1 -0.000197363 0.000166005 -0.000509467 14 6 -0.000209095 -0.000149551 0.000071081 15 1 0.000267939 0.000212752 -0.000173124 16 1 0.000523608 -0.000253097 0.000378582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188362 RMS 0.000442809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255050 RMS 0.000289033 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06837 -0.00018 0.00000 0.00003 0.00544 Eigenvalues --- 0.01486 0.02021 0.02355 0.02397 0.03557 Eigenvalues --- 0.04514 0.06023 0.06074 0.06246 0.06541 Eigenvalues --- 0.07052 0.07054 0.07438 0.07721 0.07988 Eigenvalues --- 0.07996 0.08396 0.08586 0.09253 0.09846 Eigenvalues --- 0.11528 0.14747 0.15113 0.16966 0.17045 Eigenvalues --- 0.22075 0.36484 0.36524 0.36680 0.36686 Eigenvalues --- 0.36694 0.36751 0.36839 0.36855 0.36875 Eigenvalues --- 0.37164 0.44300 0.45307 0.48854 0.50847 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58148 -0.57932 0.12745 0.12744 -0.11099 D4 D35 D3 R1 R10 1 -0.11069 -0.11067 -0.11048 -0.11024 -0.11020 RFO step: Lambda0=1.245275993D-08 Lambda=-1.86072201D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.11138246 RMS(Int)= 0.00226871 Iteration 2 RMS(Cart)= 0.00703742 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.91019 0.00000 0.00000 -0.04894 -0.04894 -1.95913 Y9 2.53878 0.00000 0.00000 0.19619 0.19619 2.73497 Z9 1.36283 0.00000 0.00000 0.22132 0.22132 1.58415 R1 2.62708 -0.00080 0.00000 -0.00071 -0.00071 2.62637 R2 2.02882 0.00053 0.00000 0.00083 0.00083 2.02964 R3 2.03354 -0.00013 0.00000 -0.00018 -0.00018 2.03337 R4 3.82997 -0.00126 0.00000 -0.00673 -0.00673 3.82324 R5 2.03164 0.00056 0.00000 0.00084 0.00084 2.03248 R6 2.62493 0.00016 0.00000 0.00028 0.00028 2.62521 R7 2.03374 -0.00018 0.00000 -0.00028 -0.00028 2.03347 R8 2.02887 0.00053 0.00000 0.00084 0.00084 2.02971 R9 3.82770 -0.00097 0.00000 -0.00700 -0.00700 3.82070 R10 2.62709 -0.00081 0.00000 -0.00072 -0.00072 2.62637 R11 2.02882 0.00052 0.00000 0.00082 0.00082 2.02965 R12 2.03354 -0.00013 0.00000 -0.00018 -0.00018 2.03337 R13 2.03164 0.00056 0.00000 0.00084 0.00084 2.03248 R14 2.62493 0.00016 0.00000 0.00028 0.00028 2.62521 R15 2.03375 -0.00018 0.00000 -0.00028 -0.00028 2.03347 R16 2.02887 0.00053 0.00000 0.00084 0.00084 2.02971 A1 2.07106 0.00024 0.00000 0.00184 0.00183 2.07290 A2 2.07915 -0.00009 0.00000 -0.00095 -0.00095 2.07820 A3 1.77766 0.00004 0.00000 -0.00068 -0.00068 1.77698 A4 1.98632 0.00004 0.00000 0.00051 0.00051 1.98683 A5 1.68589 -0.00033 0.00000 -0.00150 -0.00150 1.68438 A6 1.75569 -0.00005 0.00000 -0.00026 -0.00026 1.75543 A7 2.06381 -0.00007 0.00000 -0.00043 -0.00043 2.06339 A8 2.10196 -0.00002 0.00000 0.00006 0.00006 2.10202 A9 2.06300 0.00012 0.00000 0.00043 0.00043 2.06344 A10 2.07831 0.00005 0.00000 -0.00064 -0.00064 2.07767 A11 2.07167 0.00018 0.00000 0.00182 0.00182 2.07349 A12 1.77900 -0.00017 0.00000 -0.00076 -0.00076 1.77825 A13 1.98557 0.00003 0.00000 0.00046 0.00045 1.98603 A14 1.75800 -0.00017 0.00000 -0.00121 -0.00121 1.75679 A15 1.68389 -0.00012 0.00000 -0.00087 -0.00087 1.68301 A16 1.77766 0.00004 0.00000 -0.00068 -0.00068 1.77699 A17 1.68586 -0.00033 0.00000 -0.00149 -0.00149 1.68437 A18 1.75573 -0.00005 0.00000 -0.00027 -0.00027 1.75546 A19 2.07105 0.00024 0.00000 0.00184 0.00184 2.07289 A20 2.07916 -0.00009 0.00000 -0.00096 -0.00096 2.07820 A21 1.98631 0.00004 0.00000 0.00052 0.00052 1.98683 A22 2.06382 -0.00007 0.00000 -0.00043 -0.00043 2.06339 A23 2.10196 -0.00002 0.00000 0.00006 0.00006 2.10201 A24 2.06300 0.00013 0.00000 0.00044 0.00044 2.06344 A25 1.77900 -0.00017 0.00000 -0.00075 -0.00075 1.77825 A26 1.75801 -0.00017 0.00000 -0.00121 -0.00121 1.75680 A27 1.68390 -0.00012 0.00000 -0.00088 -0.00088 1.68302 A28 2.07830 0.00005 0.00000 -0.00064 -0.00064 2.07766 A29 2.07168 0.00018 0.00000 0.00182 0.00182 2.07349 A30 1.98557 0.00003 0.00000 0.00046 0.00046 1.98602 D1 2.86878 0.00023 0.00000 0.00261 0.00261 2.87139 D2 -0.62730 0.00038 0.00000 0.00289 0.00290 -0.62440 D3 0.31666 -0.00013 0.00000 -0.00011 -0.00011 0.31655 D4 3.10377 0.00003 0.00000 0.00018 0.00018 3.10395 D5 -1.59253 -0.00006 0.00000 0.00105 0.00105 -1.59148 D6 1.19457 0.00010 0.00000 0.00134 0.00134 1.19591 D7 -0.96135 -0.00010 0.00000 -0.00060 -0.00060 -0.96195 D8 1.15351 0.00005 0.00000 0.00069 0.00069 1.15420 D9 -3.10882 0.00000 0.00000 0.00078 0.00078 -3.10804 D10 1.15353 0.00005 0.00000 0.00068 0.00068 1.15421 D11 -3.01480 0.00021 0.00000 0.00198 0.00198 -3.01282 D12 -0.99394 0.00016 0.00000 0.00206 0.00206 -0.99188 D13 -3.10880 0.00000 0.00000 0.00077 0.00077 -3.10803 D14 -0.99394 0.00016 0.00000 0.00206 0.00206 -0.99188 D15 1.02692 0.00010 0.00000 0.00215 0.00215 1.02907 D16 -3.10603 0.00012 0.00000 0.00083 0.00083 -3.10520 D17 0.62706 -0.00037 0.00000 -0.00228 -0.00228 0.62478 D18 -1.19348 -0.00018 0.00000 -0.00142 -0.00142 -1.19490 D19 -0.31876 0.00024 0.00000 0.00095 0.00095 -0.31782 D20 -2.86886 -0.00025 0.00000 -0.00216 -0.00216 -2.87102 D21 1.59379 -0.00006 0.00000 -0.00130 -0.00130 1.59249 D22 0.95911 0.00005 0.00000 0.00043 0.00043 0.95953 D23 3.10699 -0.00002 0.00000 -0.00099 -0.00099 3.10599 D24 -1.15614 -0.00006 0.00000 -0.00101 -0.00101 -1.15716 D25 3.10699 -0.00002 0.00000 -0.00099 -0.00099 3.10599 D26 -1.02832 -0.00009 0.00000 -0.00242 -0.00241 -1.03073 D27 0.99174 -0.00013 0.00000 -0.00244 -0.00244 0.98930 D28 -1.15614 -0.00006 0.00000 -0.00101 -0.00101 -1.15715 D29 0.99174 -0.00013 0.00000 -0.00244 -0.00244 0.98931 D30 3.01180 -0.00018 0.00000 -0.00246 -0.00246 3.00934 D31 -1.59252 -0.00006 0.00000 0.00105 0.00105 -1.59147 D32 1.19457 0.00010 0.00000 0.00133 0.00133 1.19591 D33 2.86882 0.00022 0.00000 0.00259 0.00259 2.87141 D34 -0.62727 0.00038 0.00000 0.00288 0.00288 -0.62439 D35 0.31673 -0.00013 0.00000 -0.00013 -0.00013 0.31660 D36 3.10382 0.00002 0.00000 0.00016 0.00016 3.10398 D37 -1.19347 -0.00018 0.00000 -0.00142 -0.00142 -1.19489 D38 -3.10603 0.00012 0.00000 0.00083 0.00083 -3.10520 D39 0.62707 -0.00037 0.00000 -0.00229 -0.00229 0.62478 D40 1.59378 -0.00007 0.00000 -0.00130 -0.00130 1.59248 D41 -0.31877 0.00024 0.00000 0.00094 0.00094 -0.31783 D42 -2.86886 -0.00025 0.00000 -0.00217 -0.00217 -2.87103 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.287977 0.001800 NO RMS Displacement 0.116853 0.001200 NO Predicted change in Energy=-3.686868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851294 1.482197 0.112085 2 6 0 1.296483 0.200985 0.415212 3 1 0 0.586881 1.710755 -0.903500 4 1 0 1.256247 2.318462 0.654742 5 1 0 1.793443 0.044534 1.356136 6 6 0 0.760653 -0.902759 -0.236339 7 1 0 1.097476 -1.886742 0.039788 8 1 0 0.491148 -0.811831 -1.272069 9 6 0 -1.036728 1.447285 0.838297 10 6 0 -1.572467 0.343683 0.185125 11 1 0 -0.767148 1.354494 1.873808 12 1 0 -1.372573 2.431751 0.562910 13 1 0 -2.069381 0.501162 -0.755653 14 6 0 -1.127172 -0.937206 0.486657 15 1 0 -1.533080 -1.772728 -0.056537 16 1 0 -0.862964 -1.167589 1.501918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389814 0.000000 3 H 1.074041 2.126485 0.000000 4 H 1.076013 2.131362 1.801521 0.000000 5 H 2.121835 1.075540 3.055820 2.439525 0.000000 6 C 2.411976 1.389202 2.702916 3.378743 2.121319 7 H 3.378695 2.130528 3.753995 4.252895 2.438641 8 H 2.703359 2.126329 2.551166 3.754559 3.055617 9 C 2.023174 2.678832 2.395701 2.459751 3.200896 10 C 2.678837 2.881697 2.777909 3.481655 3.576326 11 H 2.395690 2.777888 3.110267 2.551369 2.922431 12 H 2.459772 3.481665 2.551402 2.632862 4.043720 13 H 3.200897 3.576321 2.922448 4.043711 4.426011 14 C 3.147720 2.678560 3.447058 4.038355 3.201531 15 H 4.038342 3.482028 4.164881 5.002410 4.045225 16 H 3.448432 2.777973 4.021561 4.166691 2.923524 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 H 1.074075 1.801120 0.000000 9 C 3.147718 4.038339 3.448428 0.000000 10 C 2.678563 3.482027 2.777973 1.389816 0.000000 11 H 3.447041 4.164860 4.021544 1.074042 2.126483 12 H 4.038367 5.002417 4.166704 1.076012 2.131363 13 H 3.201527 4.045219 2.923516 2.121839 1.075540 14 C 2.021829 2.459750 2.393281 2.411976 1.389203 15 H 2.459754 2.634787 2.549184 3.378695 2.130527 16 H 2.393283 2.549182 3.107279 2.703360 2.126331 11 12 13 14 15 11 H 0.000000 12 H 1.801521 0.000000 13 H 3.055823 2.439533 0.000000 14 C 2.702905 3.378743 2.121319 0.000000 15 H 3.753985 4.252895 2.438639 1.076066 0.000000 16 H 2.551154 3.754556 3.055618 1.074075 1.801119 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 -0.978264 -1.206025 -0.257550 2 6 0 -1.413648 0.000013 0.278638 3 1 0 -0.824864 -1.274691 -1.318360 4 1 0 -1.301837 -2.126792 0.195541 5 1 0 -1.804930 -0.000506 1.280478 6 6 0 -0.977968 1.205951 -0.255944 7 1 0 -1.302426 2.126102 0.197891 8 1 0 -0.824692 1.276474 -1.316684 9 6 0 0.978240 -1.206042 0.257548 10 6 0 1.413651 -0.000011 -0.278639 11 1 0 0.824826 -1.274694 1.318358 12 1 0 1.301819 -2.126815 -0.195526 13 1 0 1.804925 -0.000533 -1.280483 14 6 0 0.977988 1.205934 0.255944 15 1 0 1.302466 2.126080 -0.197888 16 1 0 0.824716 1.276460 1.316685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915122 4.0264733 2.4695402 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 231.6886923990 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000263 -0.000018 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619317694 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.000102604 -0.000563916 0.000314014 2 6 -0.000469246 0.000589313 -0.000109648 3 1 -0.000216875 0.000157077 -0.000071055 4 1 -0.000021012 -0.000081405 0.000052999 5 1 0.000100308 -0.000016256 0.000187736 6 6 0.000033369 -0.000108618 -0.000100218 7 1 -0.000120633 0.000054617 0.000116680 8 1 -0.000122494 -0.000042097 -0.000126446 9 6 -0.000142793 -0.000443798 -0.000460867 10 6 0.000512941 0.000497338 0.000269251 11 1 0.000226218 0.000113984 0.000110412 12 1 0.000017063 -0.000063476 -0.000075338 13 1 -0.000099865 0.000046086 -0.000182565 14 6 -0.000043448 -0.000130278 0.000064968 15 1 0.000126095 0.000076711 -0.000097600 16 1 0.000117767 -0.000085282 0.000107675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589313 RMS 0.000226261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524168 RMS 0.000120735 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06839 -0.00003 0.00000 0.00002 0.00545 Eigenvalues --- 0.01487 0.02020 0.02355 0.02397 0.03557 Eigenvalues --- 0.04520 0.06028 0.06083 0.06238 0.06537 Eigenvalues --- 0.07042 0.07053 0.07442 0.07725 0.07988 Eigenvalues --- 0.07996 0.08393 0.08591 0.09247 0.09847 Eigenvalues --- 0.11520 0.14747 0.15114 0.16964 0.17039 Eigenvalues --- 0.22075 0.36484 0.36524 0.36680 0.36686 Eigenvalues --- 0.36694 0.36751 0.36839 0.36855 0.36875 Eigenvalues --- 0.37165 0.44286 0.45296 0.48854 0.50848 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58138 -0.57925 0.12745 0.12744 -0.11100 D35 D4 D3 R1 R10 1 -0.11072 -0.11070 -0.11053 -0.11024 -0.11021 RFO step: Lambda0=6.863944491D-08 Lambda=-3.56366256D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.10889139 RMS(Int)= 0.00429285 Iteration 2 RMS(Cart)= 0.01520355 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.95913 0.00000 0.00000 0.07791 0.07791 -1.88122 Y9 2.73497 0.00000 0.00000 -0.24092 -0.24092 2.49406 Z9 1.58415 0.00000 0.00000 -0.16089 -0.16089 1.42326 R1 2.62637 -0.00052 0.00000 -0.00003 -0.00003 2.62634 R2 2.02964 0.00015 0.00000 0.00017 0.00017 2.02981 R3 2.03337 -0.00004 0.00000 -0.00002 -0.00002 2.03335 R4 3.82324 -0.00045 0.00000 -0.00078 -0.00078 3.82246 R5 2.03248 0.00021 0.00000 0.00015 0.00015 2.03262 R6 2.62521 0.00010 0.00000 0.00008 0.00008 2.62529 R7 2.03347 -0.00006 0.00000 -0.00005 -0.00005 2.03342 R8 2.02971 0.00015 0.00000 0.00017 0.00017 2.02988 R9 3.82070 -0.00031 0.00000 -0.00094 -0.00094 3.81976 R10 2.62637 -0.00052 0.00000 -0.00003 -0.00003 2.62634 R11 2.02965 0.00015 0.00000 0.00017 0.00017 2.02981 R12 2.03337 -0.00004 0.00000 -0.00002 -0.00002 2.03335 R13 2.03248 0.00021 0.00000 0.00015 0.00015 2.03262 R14 2.62521 0.00010 0.00000 0.00008 0.00008 2.62529 R15 2.03347 -0.00006 0.00000 -0.00005 -0.00005 2.03342 R16 2.02971 0.00015 0.00000 0.00017 0.00017 2.02988 A1 2.07290 0.00009 0.00000 0.00034 0.00034 2.07323 A2 2.07820 -0.00003 0.00000 -0.00014 -0.00014 2.07806 A3 1.77698 0.00004 0.00000 -0.00019 -0.00019 1.77680 A4 1.98683 0.00000 0.00000 0.00008 0.00008 1.98691 A5 1.68438 -0.00015 0.00000 -0.00032 -0.00032 1.68406 A6 1.75543 -0.00002 0.00000 0.00003 0.00003 1.75547 A7 2.06339 -0.00002 0.00000 -0.00003 -0.00003 2.06336 A8 2.10202 0.00002 0.00000 0.00000 0.00000 2.10202 A9 2.06344 0.00001 0.00000 0.00011 0.00011 2.06355 A10 2.07767 0.00005 0.00000 -0.00008 -0.00008 2.07758 A11 2.07349 0.00004 0.00000 0.00037 0.00037 2.07386 A12 1.77825 -0.00009 0.00000 -0.00019 -0.00019 1.77806 A13 1.98603 0.00001 0.00000 0.00009 0.00009 1.98611 A14 1.75679 -0.00008 0.00000 -0.00022 -0.00022 1.75657 A15 1.68301 0.00001 0.00000 -0.00024 -0.00024 1.68277 A16 1.77699 0.00004 0.00000 -0.00019 -0.00019 1.77680 A17 1.68437 -0.00015 0.00000 -0.00031 -0.00031 1.68406 A18 1.75546 -0.00002 0.00000 0.00002 0.00002 1.75548 A19 2.07289 0.00009 0.00000 0.00034 0.00034 2.07323 A20 2.07820 -0.00003 0.00000 -0.00015 -0.00015 2.07805 A21 1.98683 0.00000 0.00000 0.00008 0.00008 1.98691 A22 2.06339 -0.00002 0.00000 -0.00003 -0.00003 2.06336 A23 2.10201 0.00002 0.00000 0.00000 0.00000 2.10201 A24 2.06344 0.00001 0.00000 0.00011 0.00011 2.06355 A25 1.77825 -0.00009 0.00000 -0.00019 -0.00019 1.77806 A26 1.75680 -0.00008 0.00000 -0.00022 -0.00022 1.75658 A27 1.68302 0.00001 0.00000 -0.00024 -0.00024 1.68277 A28 2.07766 0.00005 0.00000 -0.00008 -0.00008 2.07758 A29 2.07349 0.00004 0.00000 0.00037 0.00037 2.07386 A30 1.98602 0.00001 0.00000 0.00009 0.00009 1.98611 D1 2.87139 0.00008 0.00000 0.00044 0.00044 2.87183 D2 -0.62440 0.00012 0.00000 0.00072 0.00072 -0.62369 D3 0.31655 -0.00004 0.00000 -0.00009 -0.00009 0.31647 D4 3.10395 -0.00001 0.00000 0.00019 0.00019 3.10414 D5 -1.59148 -0.00004 0.00000 0.00006 0.00006 -1.59143 D6 1.19591 0.00000 0.00000 0.00034 0.00034 1.19625 D7 -0.96195 -0.00001 0.00000 -0.00011 -0.00011 -0.96206 D8 1.15420 0.00005 0.00000 0.00010 0.00010 1.15430 D9 -3.10804 0.00001 0.00000 0.00010 0.00010 -3.10793 D10 1.15421 0.00005 0.00000 0.00010 0.00010 1.15431 D11 -3.01282 0.00011 0.00000 0.00031 0.00031 -3.01252 D12 -0.99188 0.00007 0.00000 0.00031 0.00031 -0.99156 D13 -3.10803 0.00001 0.00000 0.00010 0.00010 -3.10793 D14 -0.99188 0.00007 0.00000 0.00031 0.00031 -0.99157 D15 1.02907 0.00003 0.00000 0.00032 0.00032 1.02938 D16 -3.10520 0.00007 0.00000 0.00003 0.00003 -3.10517 D17 0.62478 -0.00010 0.00000 -0.00067 -0.00067 0.62410 D18 -1.19490 -0.00007 0.00000 -0.00040 -0.00040 -1.19529 D19 -0.31782 0.00011 0.00000 0.00028 0.00028 -0.31754 D20 -2.87102 -0.00006 0.00000 -0.00042 -0.00042 -2.87145 D21 1.59249 -0.00004 0.00000 -0.00015 -0.00015 1.59234 D22 0.95953 -0.00002 0.00000 0.00019 0.00019 0.95972 D23 3.10599 -0.00003 0.00000 -0.00005 -0.00005 3.10594 D24 -1.15716 -0.00004 0.00000 -0.00007 -0.00007 -1.15723 D25 3.10599 -0.00003 0.00000 -0.00005 -0.00005 3.10594 D26 -1.03073 -0.00004 0.00000 -0.00029 -0.00029 -1.03103 D27 0.98930 -0.00005 0.00000 -0.00031 -0.00031 0.98899 D28 -1.15715 -0.00004 0.00000 -0.00007 -0.00007 -1.15723 D29 0.98931 -0.00005 0.00000 -0.00031 -0.00031 0.98899 D30 3.00934 -0.00005 0.00000 -0.00034 -0.00034 3.00901 D31 -1.59147 -0.00003 0.00000 0.00007 0.00007 -1.59141 D32 1.19591 0.00000 0.00000 0.00034 0.00034 1.19625 D33 2.87141 0.00008 0.00000 0.00043 0.00043 2.87185 D34 -0.62439 0.00012 0.00000 0.00071 0.00071 -0.62368 D35 0.31660 -0.00005 0.00000 -0.00009 -0.00009 0.31650 D36 3.10398 -0.00001 0.00000 0.00018 0.00018 3.10416 D37 -1.19489 -0.00007 0.00000 -0.00040 -0.00040 -1.19530 D38 -3.10520 0.00007 0.00000 0.00003 0.00003 -3.10518 D39 0.62478 -0.00010 0.00000 -0.00068 -0.00068 0.62410 D40 1.59248 -0.00004 0.00000 -0.00016 -0.00016 1.59232 D41 -0.31783 0.00011 0.00000 0.00027 0.00027 -0.31756 D42 -2.87103 -0.00006 0.00000 -0.00043 -0.00043 -2.87146 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.293376 0.001800 NO RMS Displacement 0.121884 0.001200 NO Predicted change in Energy=-3.383903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900764 1.366863 0.050647 2 6 0 1.355179 0.093727 0.373404 3 1 0 0.646592 1.581909 -0.970582 4 1 0 1.290105 2.213008 0.589381 5 1 0 1.841618 -0.047338 1.322314 6 6 0 0.839380 -1.022528 -0.273069 7 1 0 1.182750 -1.999848 0.018139 8 1 0 0.581823 -0.945721 -1.313066 9 6 0 -0.995500 1.319797 0.753158 10 6 0 -1.511128 0.203690 0.105102 11 1 0 -0.737833 1.241111 1.792953 12 1 0 -1.338126 2.297579 0.462763 13 1 0 -1.997523 0.345914 -0.843658 14 6 0 -1.056535 -1.069174 0.426300 15 1 0 -1.446606 -1.914620 -0.113075 16 1 0 -0.802570 -1.286066 1.447225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389799 0.000000 3 H 1.074130 2.126753 0.000000 4 H 1.076002 2.131251 1.801632 0.000000 5 H 2.121865 1.075617 3.056126 2.439369 0.000000 6 C 2.412001 1.389245 2.703106 3.378707 2.121491 7 H 3.378657 2.130494 3.754200 4.252763 2.438704 8 H 2.703606 2.126667 2.551549 3.754801 3.056044 9 C 2.022759 2.678274 2.395088 2.459398 3.200350 10 C 2.678276 2.880936 2.777110 3.481206 3.575685 11 H 2.395087 2.777103 3.109646 2.550628 2.921501 12 H 2.459411 3.481212 2.550641 2.632639 4.043296 13 H 3.200342 3.575674 2.921495 4.043283 4.425504 14 C 3.147445 2.677965 3.446760 4.038072 3.200981 15 H 4.037956 3.481396 4.164434 5.002034 4.044688 16 H 3.448160 2.777192 4.021335 4.166377 2.922632 6 7 8 9 10 6 C 0.000000 7 H 1.076039 0.000000 8 H 1.074164 1.801223 0.000000 9 C 3.147445 4.037954 3.448159 0.000000 10 C 2.677967 3.481396 2.777191 1.389800 0.000000 11 H 3.446753 4.164423 4.021328 1.074131 2.126750 12 H 4.038080 5.002039 4.166386 1.076002 2.131249 13 H 3.200972 4.044680 2.922618 2.121867 1.075618 14 C 2.021332 2.459095 2.392666 2.412000 1.389246 15 H 2.459097 2.634008 2.548190 3.378655 2.130493 16 H 2.392668 2.548189 3.106700 2.703603 2.126668 11 12 13 14 15 11 H 0.000000 12 H 1.801633 0.000000 13 H 3.056127 2.439372 0.000000 14 C 2.703095 3.378705 2.121491 0.000000 15 H 3.754189 4.252761 2.438703 1.076039 0.000000 16 H 2.551537 3.754796 3.056046 1.074164 1.801222 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 -0.978010 -1.206043 -0.257645 2 6 0 -1.413264 -0.000012 0.278623 3 1 0 -0.824095 -1.274879 -1.318460 4 1 0 -1.301706 -2.126718 0.195520 5 1 0 -1.804584 -0.000599 1.280532 6 6 0 -0.977688 1.205958 -0.256084 7 1 0 -1.302057 2.126044 0.197882 8 1 0 -0.823926 1.276670 -1.316831 9 6 0 0.978015 -1.206038 0.257645 10 6 0 1.413265 -0.000005 -0.278626 11 1 0 0.824100 -1.274864 1.318461 12 1 0 1.301730 -2.126710 -0.195510 13 1 0 1.804570 -0.000588 -1.280541 14 6 0 0.977681 1.205961 0.256085 15 1 0 1.302049 2.126050 -0.197879 16 1 0 0.823921 1.276672 1.316833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912427 4.0283069 2.4702538 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 231.7051501160 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000043 -0.000006 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319189 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000098451 -0.000550932 0.000287202 2 6 -0.000369667 0.000575015 -0.000209976 3 1 -0.000141679 0.000122957 -0.000020557 4 1 -0.000022549 -0.000062693 0.000044913 5 1 0.000074183 -0.000017507 0.000128260 6 6 0.000000523 -0.000084759 -0.000084740 7 1 -0.000099680 0.000034793 0.000097675 8 1 -0.000038832 -0.000027779 -0.000066298 9 6 -0.000125832 -0.000450532 -0.000422660 10 6 0.000398966 0.000478894 0.000353495 11 1 0.000147250 0.000106224 0.000051192 12 1 0.000020847 -0.000048708 -0.000060699 13 1 -0.000074876 0.000021209 -0.000126923 14 6 -0.000006426 -0.000104522 0.000058742 15 1 0.000102451 0.000054435 -0.000085734 16 1 0.000036868 -0.000046094 0.000056106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575015 RMS 0.000205658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529981 RMS 0.000101786 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06839 -0.00053 0.00000 0.00000 0.00546 Eigenvalues --- 0.01484 0.02023 0.02356 0.02397 0.03557 Eigenvalues --- 0.04521 0.06029 0.06085 0.06237 0.06547 Eigenvalues --- 0.07044 0.07053 0.07450 0.07726 0.07988 Eigenvalues --- 0.07996 0.08391 0.08613 0.09246 0.09902 Eigenvalues --- 0.11519 0.14748 0.15116 0.16963 0.17039 Eigenvalues --- 0.22074 0.36484 0.36525 0.36680 0.36686 Eigenvalues --- 0.36694 0.36752 0.36839 0.36855 0.36875 Eigenvalues --- 0.37179 0.44284 0.45293 0.48854 0.50849 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58134 -0.57926 0.12744 0.12743 -0.11103 D4 D35 D3 R1 R10 1 -0.11073 -0.11072 -0.11053 -0.11023 -0.11020 RFO step: Lambda0=7.391898400D-08 Lambda=-5.30615474D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.08516337 RMS(Int)= 0.00449411 Iteration 2 RMS(Cart)= 0.01260499 RMS(Int)= 0.00002533 Iteration 3 RMS(Cart)= 0.00005446 RMS(Int)= 0.00000050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.88122 0.00000 0.00000 -0.10289 -0.10289 -1.98412 Y9 2.49406 0.00000 0.00000 0.14461 0.14461 2.63866 Z9 1.42326 0.00000 0.00000 -0.24178 -0.24178 1.18148 R1 2.62634 -0.00053 0.00000 -0.00003 -0.00003 2.62631 R2 2.02981 0.00008 0.00000 0.00066 0.00066 2.03047 R3 2.03335 -0.00003 0.00000 -0.00011 -0.00011 2.03324 R4 3.82246 -0.00033 0.00000 -0.00337 -0.00337 3.81909 R5 2.03262 0.00015 0.00000 0.00056 0.00056 2.03318 R6 2.62529 0.00006 0.00000 0.00033 0.00033 2.62562 R7 2.03342 -0.00004 0.00000 -0.00020 -0.00020 2.03322 R8 2.02988 0.00007 0.00000 0.00070 0.00070 2.03057 R9 3.81976 -0.00020 0.00000 -0.00351 -0.00351 3.81625 R10 2.62634 -0.00053 0.00000 -0.00004 -0.00004 2.62630 R11 2.02981 0.00008 0.00000 0.00066 0.00066 2.03047 R12 2.03335 -0.00003 0.00000 -0.00011 -0.00011 2.03324 R13 2.03262 0.00015 0.00000 0.00056 0.00056 2.03318 R14 2.62529 0.00005 0.00000 0.00033 0.00033 2.62562 R15 2.03342 -0.00004 0.00000 -0.00020 -0.00020 2.03322 R16 2.02988 0.00007 0.00000 0.00070 0.00070 2.03057 A1 2.07323 0.00006 0.00000 0.00122 0.00122 2.07445 A2 2.07806 -0.00002 0.00000 -0.00046 -0.00047 2.07759 A3 1.77680 0.00005 0.00000 -0.00060 -0.00060 1.77620 A4 1.98691 0.00000 0.00000 0.00038 0.00038 1.98729 A5 1.68406 -0.00011 0.00000 -0.00119 -0.00119 1.68287 A6 1.75547 -0.00002 0.00000 -0.00021 -0.00021 1.75526 A7 2.06336 -0.00001 0.00000 -0.00002 -0.00002 2.06334 A8 2.10202 0.00003 0.00000 -0.00011 -0.00012 2.10190 A9 2.06355 -0.00001 0.00000 0.00058 0.00058 2.06413 A10 2.07758 0.00005 0.00000 -0.00012 -0.00012 2.07746 A11 2.07386 0.00001 0.00000 0.00130 0.00130 2.07515 A12 1.77806 -0.00007 0.00000 -0.00089 -0.00089 1.77717 A13 1.98611 0.00001 0.00000 0.00024 0.00024 1.98635 A14 1.75657 -0.00007 0.00000 -0.00054 -0.00054 1.75604 A15 1.68277 0.00004 0.00000 -0.00109 -0.00109 1.68169 A16 1.77680 0.00005 0.00000 -0.00060 -0.00060 1.77620 A17 1.68406 -0.00011 0.00000 -0.00119 -0.00119 1.68287 A18 1.75548 -0.00002 0.00000 -0.00021 -0.00021 1.75528 A19 2.07323 0.00006 0.00000 0.00122 0.00122 2.07444 A20 2.07805 -0.00002 0.00000 -0.00047 -0.00047 2.07758 A21 1.98691 0.00000 0.00000 0.00039 0.00039 1.98730 A22 2.06336 -0.00001 0.00000 -0.00002 -0.00002 2.06334 A23 2.10201 0.00003 0.00000 -0.00012 -0.00012 2.10190 A24 2.06355 -0.00001 0.00000 0.00059 0.00059 2.06414 A25 1.77806 -0.00007 0.00000 -0.00088 -0.00088 1.77718 A26 1.75658 -0.00007 0.00000 -0.00054 -0.00054 1.75604 A27 1.68277 0.00004 0.00000 -0.00109 -0.00109 1.68168 A28 2.07758 0.00005 0.00000 -0.00012 -0.00012 2.07746 A29 2.07386 0.00001 0.00000 0.00130 0.00130 2.07516 A30 1.98611 0.00001 0.00000 0.00024 0.00024 1.98635 D1 2.87183 0.00006 0.00000 0.00106 0.00106 2.87289 D2 -0.62369 0.00007 0.00000 0.00259 0.00259 -0.62109 D3 0.31647 -0.00003 0.00000 -0.00114 -0.00114 0.31532 D4 3.10414 -0.00002 0.00000 0.00039 0.00039 3.10453 D5 -1.59143 -0.00003 0.00000 -0.00030 -0.00031 -1.59173 D6 1.19625 -0.00002 0.00000 0.00123 0.00122 1.19747 D7 -0.96206 0.00001 0.00000 -0.00016 -0.00016 -0.96223 D8 1.15430 0.00005 0.00000 0.00059 0.00059 1.15489 D9 -3.10793 0.00001 0.00000 0.00064 0.00064 -3.10730 D10 1.15431 0.00005 0.00000 0.00059 0.00059 1.15490 D11 -3.01252 0.00009 0.00000 0.00135 0.00135 -3.01117 D12 -0.99156 0.00006 0.00000 0.00139 0.00139 -0.99017 D13 -3.10793 0.00001 0.00000 0.00063 0.00063 -3.10730 D14 -0.99157 0.00006 0.00000 0.00139 0.00139 -0.99018 D15 1.02938 0.00002 0.00000 0.00143 0.00143 1.03081 D16 -3.10517 0.00007 0.00000 -0.00049 -0.00049 -3.10566 D17 0.62410 -0.00004 0.00000 -0.00317 -0.00317 0.62093 D18 -1.19529 -0.00004 0.00000 -0.00178 -0.00178 -1.19708 D19 -0.31754 0.00008 0.00000 0.00092 0.00092 -0.31662 D20 -2.87145 -0.00003 0.00000 -0.00176 -0.00176 -2.87321 D21 1.59234 -0.00003 0.00000 -0.00037 -0.00037 1.59197 D22 0.95972 -0.00003 0.00000 0.00128 0.00128 0.96101 D23 3.10594 -0.00004 0.00000 0.00063 0.00063 3.10657 D24 -1.15723 -0.00003 0.00000 0.00048 0.00048 -1.15674 D25 3.10594 -0.00004 0.00000 0.00064 0.00064 3.10658 D26 -1.03103 -0.00004 0.00000 -0.00001 -0.00001 -1.03104 D27 0.98899 -0.00003 0.00000 -0.00016 -0.00016 0.98883 D28 -1.15723 -0.00003 0.00000 0.00049 0.00049 -1.15674 D29 0.98899 -0.00003 0.00000 -0.00016 -0.00016 0.98883 D30 3.00901 -0.00003 0.00000 -0.00031 -0.00031 3.00870 D31 -1.59141 -0.00003 0.00000 -0.00031 -0.00031 -1.59171 D32 1.19625 -0.00002 0.00000 0.00122 0.00122 1.19747 D33 2.87185 0.00006 0.00000 0.00105 0.00105 2.87290 D34 -0.62368 0.00007 0.00000 0.00258 0.00258 -0.62110 D35 0.31650 -0.00003 0.00000 -0.00115 -0.00115 0.31536 D36 3.10416 -0.00002 0.00000 0.00038 0.00038 3.10454 D37 -1.19530 -0.00004 0.00000 -0.00178 -0.00178 -1.19708 D38 -3.10518 0.00007 0.00000 -0.00050 -0.00050 -3.10567 D39 0.62410 -0.00004 0.00000 -0.00317 -0.00317 0.62093 D40 1.59232 -0.00003 0.00000 -0.00037 -0.00037 1.59195 D41 -0.31756 0.00008 0.00000 0.00091 0.00091 -0.31664 D42 -2.87146 -0.00003 0.00000 -0.00176 -0.00176 -2.87323 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.344528 0.001800 NO RMS Displacement 0.093936 0.001200 NO Predicted change in Energy=-2.767735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867417 1.417007 -0.013247 2 6 0 1.310752 0.159948 0.380134 3 1 0 0.646722 1.587794 -1.050857 4 1 0 1.237568 2.286116 0.501825 5 1 0 1.764805 0.061280 1.350542 6 6 0 0.818547 -0.984299 -0.235431 7 1 0 1.152201 -1.947317 0.109401 8 1 0 0.594639 -0.953379 -1.285921 9 6 0 -1.049949 1.396321 0.625213 10 6 0 -1.541699 0.251987 0.008635 11 1 0 -0.826464 1.364069 1.675700 12 1 0 -1.383175 2.359522 0.280447 13 1 0 -1.995710 0.352004 -0.961654 14 6 0 -1.097896 -1.004813 0.401043 15 1 0 -1.468489 -1.873706 -0.114051 16 1 0 -0.876833 -1.176917 1.438410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389782 0.000000 3 H 1.074480 2.127772 0.000000 4 H 1.075947 2.130904 1.802102 0.000000 5 H 2.122080 1.075914 3.057298 2.438892 0.000000 6 C 2.412058 1.389420 2.703721 3.378570 2.122251 7 H 3.378582 2.130493 3.754826 4.252438 2.439298 8 H 2.704225 2.127923 2.552553 3.755492 3.057737 9 C 2.020977 2.676114 2.392606 2.457578 3.198636 10 C 2.676114 2.878012 2.774183 3.479258 3.573521 11 H 2.392609 2.774183 3.107160 2.547230 2.918504 12 H 2.457591 3.479267 2.547237 2.631100 4.041880 13 H 3.198625 3.573510 2.918490 4.041862 4.424053 14 C 3.146316 2.675573 3.445768 4.036677 3.198931 15 H 4.036758 3.479102 4.163377 5.000617 4.042697 16 H 3.446471 2.773568 4.020112 4.164190 2.918750 6 7 8 9 10 6 C 0.000000 7 H 1.075936 0.000000 8 H 1.074532 1.801586 0.000000 9 C 3.146321 4.036760 3.446475 0.000000 10 C 2.675580 3.479107 2.773575 1.389779 0.000000 11 H 3.445768 4.163374 4.020112 1.074481 2.127767 12 H 4.036687 5.000624 4.164200 1.075945 2.130895 13 H 3.198929 4.042694 2.918747 2.122077 1.075914 14 C 2.019473 2.456889 2.390223 2.412052 1.389421 15 H 2.456891 2.631229 2.544952 3.378575 2.130489 16 H 2.390222 2.544947 3.104381 2.704222 2.127926 11 12 13 14 15 11 H 0.000000 12 H 1.802105 0.000000 13 H 3.057294 2.438881 0.000000 14 C 2.703707 3.378561 2.122255 0.000000 15 H 3.754810 4.252426 2.439299 1.075935 0.000000 16 H 2.552539 3.755484 3.057744 1.074533 1.801585 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 -0.976994 -1.206110 -0.257839 2 6 0 -1.411776 -0.000009 0.278610 3 1 0 -0.821311 -1.275690 -1.318702 4 1 0 -1.300801 -2.126413 0.195872 5 1 0 -1.803624 -0.000699 1.280631 6 6 0 -0.976562 1.205948 -0.256874 7 1 0 -1.300872 2.126025 0.196908 8 1 0 -0.820484 1.276863 -1.317643 9 6 0 0.977084 -1.206037 0.257840 10 6 0 1.411778 0.000091 -0.278613 11 1 0 0.821409 -1.275618 1.318705 12 1 0 1.300974 -2.126311 -0.195865 13 1 0 1.803610 -0.000573 -1.280640 14 6 0 0.976470 1.206015 0.256874 15 1 0 1.300719 2.126114 -0.196906 16 1 0 0.820385 1.276921 1.317643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902933 4.0354566 2.4730825 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 231.7696310325 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000195 -0.000017 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619318294 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000034281 -0.000538325 0.000196873 2 6 0.000077761 0.000514114 -0.000612355 3 1 0.000144655 0.000019601 0.000203709 4 1 0.000005374 0.000010759 -0.000000809 5 1 -0.000034224 -0.000043534 -0.000098186 6 6 -0.000111955 0.000037792 -0.000077954 7 1 -0.000024831 -0.000034016 0.000060518 8 1 0.000283220 0.000039413 0.000192478 9 6 -0.000056385 -0.000490501 -0.000290970 10 6 -0.000056947 0.000392372 0.000696573 11 1 -0.000142851 0.000063345 -0.000196487 12 1 -0.000003474 0.000012272 0.000002799 13 1 0.000031201 -0.000062897 0.000089015 14 6 0.000111072 0.000017523 0.000081961 15 1 0.000024294 -0.000024011 -0.000066005 16 1 -0.000281190 0.000086091 -0.000181160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696573 RMS 0.000222958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571732 RMS 0.000120560 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06837 -0.00015 0.00000 0.00000 0.00546 Eigenvalues --- 0.01485 0.02023 0.02356 0.02396 0.03557 Eigenvalues --- 0.04525 0.06031 0.06091 0.06232 0.06549 Eigenvalues --- 0.07035 0.07054 0.07456 0.07730 0.07988 Eigenvalues --- 0.07995 0.08389 0.08625 0.09240 0.09926 Eigenvalues --- 0.11512 0.14754 0.15123 0.16958 0.17035 Eigenvalues --- 0.22074 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44274 0.45283 0.48854 0.50857 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58120 -0.57925 0.12738 0.12737 -0.11112 D4 D35 D3 R1 R10 1 -0.11082 -0.11076 -0.11057 -0.11023 -0.11020 RFO step: Lambda0=6.534377470D-08 Lambda=-1.50567714D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.10179192 RMS(Int)= 0.00684842 Iteration 2 RMS(Cart)= 0.02474780 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -1.98412 0.00000 0.00000 -0.10966 -0.10966 -2.09378 Y9 2.63866 0.00000 0.00000 0.26533 0.26533 2.90399 Z9 1.18148 0.00000 0.00000 0.08694 0.08694 1.26842 R1 2.62631 -0.00057 0.00000 -0.00053 -0.00053 2.62578 R2 2.03047 -0.00022 0.00000 -0.00053 -0.00053 2.02994 R3 2.03324 0.00001 0.00000 0.00003 0.00003 2.03327 R4 3.81909 0.00016 0.00000 0.00091 0.00091 3.82000 R5 2.03318 -0.00010 0.00000 -0.00033 -0.00033 2.03285 R6 2.62562 -0.00015 0.00000 -0.00039 -0.00039 2.62523 R7 2.03322 0.00004 0.00000 0.00013 0.00013 2.03335 R8 2.03057 -0.00025 0.00000 -0.00056 -0.00056 2.03002 R9 3.81625 0.00024 0.00000 0.00112 0.00112 3.81738 R10 2.62630 -0.00057 0.00000 -0.00052 -0.00052 2.62578 R11 2.03047 -0.00022 0.00000 -0.00053 -0.00053 2.02994 R12 2.03324 0.00001 0.00000 0.00003 0.00003 2.03327 R13 2.03318 -0.00010 0.00000 -0.00033 -0.00033 2.03285 R14 2.62562 -0.00015 0.00000 -0.00039 -0.00039 2.62523 R15 2.03322 0.00004 0.00000 0.00013 0.00013 2.03335 R16 2.03057 -0.00025 0.00000 -0.00056 -0.00056 2.03002 A1 2.07445 -0.00004 0.00000 -0.00065 -0.00065 2.07380 A2 2.07759 0.00001 0.00000 0.00008 0.00008 2.07767 A3 1.77620 0.00007 0.00000 0.00079 0.00079 1.77699 A4 1.98729 -0.00002 0.00000 -0.00027 -0.00027 1.98702 A5 1.68287 0.00001 0.00000 0.00070 0.00070 1.68357 A6 1.75526 0.00000 0.00000 -0.00003 -0.00002 1.75524 A7 2.06334 0.00001 0.00000 -0.00027 -0.00027 2.06307 A8 2.10190 0.00005 0.00000 0.00030 0.00029 2.10220 A9 2.06413 -0.00009 0.00000 -0.00060 -0.00060 2.06353 A10 2.07746 0.00004 0.00000 -0.00006 -0.00006 2.07741 A11 2.07515 -0.00011 0.00000 -0.00102 -0.00102 2.07413 A12 1.77717 -0.00002 0.00000 0.00078 0.00078 1.77795 A13 1.98635 0.00001 0.00000 -0.00011 -0.00011 1.98624 A14 1.75604 -0.00002 0.00000 0.00008 0.00008 1.75611 A15 1.68169 0.00015 0.00000 0.00126 0.00126 1.68295 A16 1.77620 0.00006 0.00000 0.00079 0.00079 1.77699 A17 1.68287 0.00001 0.00000 0.00068 0.00068 1.68356 A18 1.75528 0.00000 0.00000 -0.00002 -0.00002 1.75525 A19 2.07444 -0.00004 0.00000 -0.00065 -0.00065 2.07380 A20 2.07758 0.00002 0.00000 0.00009 0.00009 2.07767 A21 1.98730 -0.00002 0.00000 -0.00027 -0.00028 1.98702 A22 2.06334 0.00001 0.00000 -0.00026 -0.00026 2.06307 A23 2.10190 0.00005 0.00000 0.00030 0.00030 2.10219 A24 2.06414 -0.00009 0.00000 -0.00061 -0.00061 2.06353 A25 1.77718 -0.00002 0.00000 0.00077 0.00077 1.77795 A26 1.75604 -0.00002 0.00000 0.00008 0.00008 1.75612 A27 1.68168 0.00015 0.00000 0.00126 0.00126 1.68295 A28 2.07746 0.00004 0.00000 -0.00005 -0.00005 2.07741 A29 2.07516 -0.00011 0.00000 -0.00103 -0.00103 2.07413 A30 1.98635 0.00001 0.00000 -0.00011 -0.00011 1.98624 D1 2.87289 -0.00003 0.00000 -0.00078 -0.00078 2.87211 D2 -0.62109 -0.00013 0.00000 -0.00271 -0.00271 -0.62380 D3 0.31532 0.00005 0.00000 0.00085 0.00085 0.31617 D4 3.10453 -0.00004 0.00000 -0.00109 -0.00109 3.10344 D5 -1.59173 0.00001 0.00000 0.00032 0.00032 -1.59141 D6 1.19747 -0.00009 0.00000 -0.00161 -0.00161 1.19586 D7 -0.96223 0.00007 0.00000 0.00084 0.00084 -0.96139 D8 1.15489 0.00005 0.00000 0.00057 0.00057 1.15547 D9 -3.10730 0.00003 0.00000 0.00046 0.00046 -3.10683 D10 1.15490 0.00005 0.00000 0.00058 0.00058 1.15547 D11 -3.01117 0.00003 0.00000 0.00031 0.00031 -3.01085 D12 -0.99017 0.00001 0.00000 0.00020 0.00020 -0.98997 D13 -3.10730 0.00003 0.00000 0.00047 0.00047 -3.10683 D14 -0.99018 0.00001 0.00000 0.00021 0.00021 -0.98997 D15 1.03081 -0.00001 0.00000 0.00010 0.00010 1.03091 D16 -3.10566 0.00007 0.00000 0.00113 0.00113 -3.10453 D17 0.62093 0.00018 0.00000 0.00335 0.00335 0.62428 D18 -1.19708 0.00005 0.00000 0.00172 0.00172 -1.19536 D19 -0.31662 -0.00001 0.00000 -0.00073 -0.00073 -0.31735 D20 -2.87321 0.00010 0.00000 0.00148 0.00148 -2.87173 D21 1.59197 -0.00003 0.00000 -0.00015 -0.00015 1.59182 D22 0.96101 -0.00009 0.00000 -0.00107 -0.00107 0.95993 D23 3.10657 -0.00006 0.00000 -0.00082 -0.00082 3.10575 D24 -1.15674 -0.00001 0.00000 -0.00059 -0.00059 -1.15733 D25 3.10658 -0.00006 0.00000 -0.00083 -0.00083 3.10575 D26 -1.03104 -0.00003 0.00000 -0.00057 -0.00057 -1.03161 D27 0.98883 0.00002 0.00000 -0.00034 -0.00034 0.98849 D28 -1.15674 -0.00001 0.00000 -0.00059 -0.00059 -1.15733 D29 0.98883 0.00002 0.00000 -0.00034 -0.00034 0.98849 D30 3.00870 0.00006 0.00000 -0.00011 -0.00011 3.00859 D31 -1.59171 0.00001 0.00000 0.00031 0.00031 -1.59141 D32 1.19747 -0.00009 0.00000 -0.00162 -0.00162 1.19585 D33 2.87290 -0.00003 0.00000 -0.00077 -0.00077 2.87213 D34 -0.62110 -0.00013 0.00000 -0.00270 -0.00270 -0.62380 D35 0.31536 0.00005 0.00000 0.00084 0.00084 0.31620 D36 3.10454 -0.00004 0.00000 -0.00109 -0.00109 3.10346 D37 -1.19708 0.00005 0.00000 0.00173 0.00173 -1.19535 D38 -3.10567 0.00007 0.00000 0.00114 0.00114 -3.10453 D39 0.62093 0.00018 0.00000 0.00335 0.00335 0.62428 D40 1.59195 -0.00003 0.00000 -0.00013 -0.00013 1.59181 D41 -0.31664 -0.00001 0.00000 -0.00072 -0.00072 -0.31736 D42 -2.87323 0.00010 0.00000 0.00149 0.00149 -2.87173 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.285268 0.001800 NO RMS Displacement 0.124144 0.001200 NO Predicted change in Energy=-1.212063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807409 1.541449 0.025032 2 6 0 1.241949 0.280237 0.413921 3 1 0 0.584924 1.715743 -1.011320 4 1 0 1.187226 2.406522 0.539888 5 1 0 1.698914 0.176098 1.382193 6 6 0 0.736613 -0.858809 -0.200183 7 1 0 1.063288 -1.825136 0.142279 8 1 0 0.510308 -0.824507 -1.249753 9 6 0 -1.107979 1.536727 0.671220 10 6 0 -1.612945 0.397734 0.056058 11 1 0 -0.881410 1.501206 1.720652 12 1 0 -1.434072 2.503306 0.329051 13 1 0 -2.069875 0.502961 -0.912112 14 6 0 -1.178021 -0.863354 0.443892 15 1 0 -1.558423 -1.728093 -0.071187 16 1 0 -0.955857 -1.038847 1.480151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389502 0.000000 3 H 1.074198 2.126893 0.000000 4 H 1.075960 2.130716 1.801719 0.000000 5 H 2.121521 1.075737 3.056204 2.438461 0.000000 6 C 2.411840 1.389213 2.703566 3.378335 2.121548 7 H 3.378331 2.130330 3.754657 4.252104 2.438513 8 H 2.703903 2.126869 2.552506 3.755075 3.056327 9 C 2.021457 2.677150 2.393514 2.457998 3.199287 10 C 2.677155 2.879634 2.776161 3.479982 3.574376 11 H 2.393503 2.776142 3.108027 2.548147 2.920366 12 H 2.458014 3.479990 2.548175 2.631544 4.042352 13 H 3.199290 3.574374 2.920383 4.042345 4.424301 14 C 3.146498 2.676744 3.446354 4.036793 3.199629 15 H 4.036871 3.480058 4.163868 5.000705 4.043328 16 H 3.447377 2.776181 4.021094 4.165029 2.921215 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074238 1.801332 0.000000 9 C 3.146499 4.036868 3.447378 0.000000 10 C 2.676748 3.480059 2.776188 1.389504 0.000000 11 H 3.446342 4.163852 4.021085 1.074199 2.126891 12 H 4.036803 5.000710 4.165042 1.075960 2.130716 13 H 3.199630 4.043326 2.921218 2.121522 1.075737 14 C 2.020069 2.457532 2.391735 2.411840 1.389214 15 H 2.457536 2.632177 2.546592 3.378331 2.130330 16 H 2.391734 2.546586 3.106116 2.703903 2.126869 11 12 13 14 15 11 H 0.000000 12 H 1.801719 0.000000 13 H 3.056205 2.438464 0.000000 14 C 2.703560 3.378335 2.121548 0.000000 15 H 3.754651 4.252104 2.438512 1.076005 0.000000 16 H 2.552499 3.755072 3.056326 1.074238 1.801332 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 -0.977394 -1.205944 -0.257430 2 6 0 -1.412670 -0.000007 0.278265 3 1 0 -0.823013 -1.275670 -1.318188 4 1 0 -1.301005 -2.126224 0.196499 5 1 0 -1.804011 -0.000556 1.280294 6 6 0 -0.976953 1.205896 -0.256396 7 1 0 -1.301139 2.125880 0.197827 8 1 0 -0.822860 1.276836 -1.317156 9 6 0 0.977398 -1.205940 0.257428 10 6 0 1.412674 0.000000 -0.278264 11 1 0 0.823005 -1.275660 1.318185 12 1 0 1.301030 -2.126218 -0.196489 13 1 0 1.804011 -0.000545 -1.280295 14 6 0 0.976946 1.205900 0.256396 15 1 0 1.301132 2.125886 -0.197824 16 1 0 0.822851 1.276839 1.317155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918282 4.0323964 2.4718624 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 231.7574663880 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000017 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321409 A.U. after 10 cycles NFock= 10 Conv=0.15D-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 0.000106093 -0.000323998 0.000157220 2 6 -0.000128357 0.000437069 -0.000125212 3 1 -0.000048883 0.000093294 0.000003237 4 1 -0.000002038 -0.000004611 0.000018331 5 1 0.000046371 -0.000031288 0.000048923 6 6 -0.000055135 -0.000154786 -0.000105658 7 1 -0.000051535 0.000009407 0.000055831 8 1 0.000028394 -0.000024647 -0.000020696 9 6 -0.000125260 -0.000283984 -0.000214121 10 6 0.000154921 0.000397894 0.000203744 11 1 0.000053490 0.000089589 0.000014056 12 1 0.000003124 -0.000000947 -0.000019385 13 1 -0.000048513 -0.000018672 -0.000053350 14 6 0.000044499 -0.000174840 0.000074481 15 1 0.000052722 0.000016881 -0.000053450 16 1 -0.000029893 -0.000026362 0.000016049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437069 RMS 0.000133533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265937 RMS 0.000054300 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 -0.00002 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02024 0.02357 0.02397 0.03556 Eigenvalues --- 0.04523 0.06031 0.06087 0.06234 0.06551 Eigenvalues --- 0.07043 0.07051 0.07454 0.07725 0.07989 Eigenvalues --- 0.07997 0.08392 0.08620 0.09246 0.09926 Eigenvalues --- 0.11518 0.14747 0.15115 0.16965 0.17042 Eigenvalues --- 0.22075 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44280 0.45290 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58123 -0.57935 0.12739 0.12738 -0.11108 D4 D35 D3 R1 R10 1 -0.11078 -0.11069 -0.11050 -0.11023 -0.11020 RFO step: Lambda0=1.815626591D-07 Lambda=-2.38104182D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.10154979 RMS(Int)= 0.00106323 Iteration 2 RMS(Cart)= 0.00378484 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.09378 0.00000 0.00000 -0.11934 -0.11934 -2.21311 Y9 2.90399 0.00000 0.00000 0.20606 0.20606 3.11005 Z9 1.26842 0.00000 0.00000 -0.18248 -0.18248 1.08594 R1 2.62578 -0.00027 0.00000 0.00005 0.00005 2.62583 R2 2.02994 0.00002 0.00000 0.00014 0.00014 2.03008 R3 2.03327 0.00000 0.00000 0.00000 0.00000 2.03327 R4 3.82000 -0.00006 0.00000 -0.00050 -0.00050 3.81950 R5 2.03285 0.00007 0.00000 0.00012 0.00012 2.03297 R6 2.62523 0.00016 0.00000 0.00011 0.00011 2.62534 R7 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R8 2.03002 0.00001 0.00000 0.00014 0.00014 2.03015 R9 3.81738 -0.00005 0.00000 0.00005 0.00005 3.81743 R10 2.62578 -0.00027 0.00000 0.00005 0.00005 2.62583 R11 2.02994 0.00002 0.00000 0.00014 0.00014 2.03008 R12 2.03327 0.00000 0.00000 0.00000 0.00000 2.03327 R13 2.03285 0.00007 0.00000 0.00012 0.00012 2.03297 R14 2.62523 0.00016 0.00000 0.00011 0.00011 2.62534 R15 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R16 2.03002 0.00001 0.00000 0.00014 0.00014 2.03015 A1 2.07380 0.00003 0.00000 0.00032 0.00032 2.07412 A2 2.07767 0.00000 0.00000 -0.00011 -0.00011 2.07757 A3 1.77699 0.00003 0.00000 -0.00006 -0.00006 1.77693 A4 1.98702 -0.00002 0.00000 -0.00003 -0.00003 1.98699 A5 1.68357 -0.00006 0.00000 -0.00021 -0.00021 1.68336 A6 1.75524 0.00000 0.00000 -0.00005 -0.00005 1.75519 A7 2.06307 0.00001 0.00000 0.00001 0.00001 2.06308 A8 2.10220 0.00003 0.00000 0.00010 0.00010 2.10230 A9 2.06353 -0.00004 0.00000 0.00001 0.00001 2.06354 A10 2.07741 0.00003 0.00000 -0.00004 -0.00004 2.07737 A11 2.07413 -0.00001 0.00000 0.00035 0.00035 2.07448 A12 1.77795 -0.00004 0.00000 -0.00025 -0.00025 1.77770 A13 1.98624 0.00000 0.00000 0.00007 0.00007 1.98631 A14 1.75611 -0.00004 0.00000 -0.00017 -0.00017 1.75594 A15 1.68295 0.00005 0.00000 -0.00025 -0.00025 1.68269 A16 1.77699 0.00003 0.00000 -0.00006 -0.00006 1.77693 A17 1.68356 -0.00006 0.00000 -0.00021 -0.00021 1.68334 A18 1.75525 0.00000 0.00000 -0.00005 -0.00005 1.75521 A19 2.07380 0.00003 0.00000 0.00032 0.00032 2.07412 A20 2.07767 0.00000 0.00000 -0.00011 -0.00011 2.07756 A21 1.98702 -0.00002 0.00000 -0.00003 -0.00003 1.98699 A22 2.06307 0.00001 0.00000 0.00001 0.00001 2.06308 A23 2.10219 0.00003 0.00000 0.00010 0.00010 2.10230 A24 2.06353 -0.00004 0.00000 0.00001 0.00001 2.06354 A25 1.77795 -0.00004 0.00000 -0.00025 -0.00025 1.77770 A26 1.75612 -0.00004 0.00000 -0.00017 -0.00017 1.75595 A27 1.68295 0.00005 0.00000 -0.00026 -0.00026 1.68269 A28 2.07741 0.00003 0.00000 -0.00004 -0.00004 2.07737 A29 2.07413 -0.00001 0.00000 0.00035 0.00035 2.07448 A30 1.98624 0.00000 0.00000 0.00007 0.00007 1.98631 D1 2.87211 0.00002 0.00000 0.00002 0.00002 2.87213 D2 -0.62380 0.00002 0.00000 0.00039 0.00039 -0.62341 D3 0.31617 -0.00001 0.00000 -0.00030 -0.00030 0.31586 D4 3.10344 -0.00001 0.00000 0.00007 0.00007 3.10351 D5 -1.59141 -0.00002 0.00000 -0.00016 -0.00016 -1.59157 D6 1.19586 -0.00003 0.00000 0.00021 0.00021 1.19607 D7 -0.96139 0.00002 0.00000 0.00013 0.00013 -0.96126 D8 1.15547 0.00004 0.00000 0.00039 0.00039 1.15586 D9 -3.10683 0.00001 0.00000 0.00029 0.00029 -3.10654 D10 1.15547 0.00004 0.00000 0.00039 0.00039 1.15586 D11 -3.01085 0.00007 0.00000 0.00065 0.00065 -3.01021 D12 -0.98997 0.00003 0.00000 0.00055 0.00055 -0.98942 D13 -3.10683 0.00001 0.00000 0.00029 0.00029 -3.10654 D14 -0.98997 0.00003 0.00000 0.00055 0.00055 -0.98942 D15 1.03091 0.00000 0.00000 0.00045 0.00045 1.03136 D16 -3.10453 0.00004 0.00000 0.00009 0.00009 -3.10445 D17 0.62428 0.00000 0.00000 -0.00064 -0.00064 0.62364 D18 -1.19536 -0.00003 0.00000 -0.00030 -0.00030 -1.19566 D19 -0.31735 0.00004 0.00000 0.00046 0.00046 -0.31689 D20 -2.87173 0.00001 0.00000 -0.00027 -0.00027 -2.87200 D21 1.59182 -0.00002 0.00000 0.00007 0.00007 1.59189 D22 0.95993 -0.00004 0.00000 0.00016 0.00016 0.96009 D23 3.10575 -0.00003 0.00000 -0.00004 -0.00004 3.10572 D24 -1.15733 -0.00003 0.00000 -0.00007 -0.00007 -1.15740 D25 3.10575 -0.00003 0.00000 -0.00003 -0.00003 3.10572 D26 -1.03161 -0.00002 0.00000 -0.00023 -0.00023 -1.03184 D27 0.98849 -0.00002 0.00000 -0.00026 -0.00026 0.98823 D28 -1.15733 -0.00003 0.00000 -0.00006 -0.00006 -1.15740 D29 0.98849 -0.00002 0.00000 -0.00026 -0.00026 0.98823 D30 3.00859 -0.00002 0.00000 -0.00029 -0.00029 3.00830 D31 -1.59141 -0.00002 0.00000 -0.00016 -0.00016 -1.59157 D32 1.19585 -0.00003 0.00000 0.00021 0.00021 1.19606 D33 2.87213 0.00002 0.00000 0.00002 0.00002 2.87214 D34 -0.62380 0.00001 0.00000 0.00039 0.00039 -0.62341 D35 0.31620 -0.00001 0.00000 -0.00031 -0.00031 0.31589 D36 3.10346 -0.00001 0.00000 0.00007 0.00007 3.10352 D37 -1.19535 -0.00003 0.00000 -0.00030 -0.00030 -1.19566 D38 -3.10453 0.00004 0.00000 0.00009 0.00009 -3.10445 D39 0.62428 0.00000 0.00000 -0.00064 -0.00064 0.62365 D40 1.59181 -0.00002 0.00000 0.00007 0.00007 1.59188 D41 -0.31736 0.00004 0.00000 0.00046 0.00046 -0.31690 D42 -2.87173 0.00001 0.00000 -0.00027 -0.00027 -2.87200 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.279216 0.001800 NO RMS Displacement 0.104330 0.001200 NO Predicted change in Energy=-1.382105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761027 1.624959 -0.018276 2 6 0 1.182186 0.378405 0.428406 3 1 0 0.567189 1.761620 -1.066039 4 1 0 1.128259 2.507888 0.474943 5 1 0 1.612333 0.309421 1.412055 6 6 0 0.691862 -0.782022 -0.157314 7 1 0 1.007067 -1.735375 0.229346 8 1 0 0.494056 -0.786245 -1.213249 9 6 0 -1.171128 1.645768 0.574657 10 6 0 -1.661143 0.485328 -0.011909 11 1 0 -0.973277 1.648961 1.630546 12 1 0 -1.485845 2.599327 0.188179 13 1 0 -2.091262 0.555280 -0.995503 14 6 0 -1.239661 -0.761132 0.433929 15 1 0 -1.607390 -1.643805 -0.059432 16 1 0 -1.045912 -0.898811 1.481617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389530 0.000000 3 H 1.074270 2.127174 0.000000 4 H 1.075959 2.130673 1.801761 0.000000 5 H 2.121605 1.075803 3.056495 2.438393 0.000000 6 C 2.411985 1.389272 2.703967 3.378416 2.121659 7 H 3.378416 2.130342 3.755061 4.252091 2.438512 8 H 2.704281 2.127196 2.553162 3.755465 3.056673 9 C 2.021194 2.676879 2.393126 2.457717 3.199174 10 C 2.676883 2.879206 2.775891 3.479732 3.574110 11 H 2.393116 2.775874 3.107620 2.547474 2.920186 12 H 2.457733 3.479740 2.547502 2.631375 4.042308 13 H 3.199178 3.574110 2.920204 4.042301 4.424184 14 C 3.146532 2.676549 3.446576 4.036732 3.199482 15 H 4.036819 3.479806 4.164009 5.000588 4.043140 16 H 3.447336 2.775781 4.021261 4.164854 2.920776 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074311 1.801418 0.000000 9 C 3.146534 4.036818 3.447337 0.000000 10 C 2.676555 3.479808 2.775788 1.389530 0.000000 11 H 3.446565 4.163995 4.021252 1.074271 2.127172 12 H 4.036743 5.000594 4.164866 1.075959 2.130671 13 H 3.199487 4.043142 2.920783 2.121605 1.075803 14 C 2.020095 2.457395 2.391569 2.411984 1.389273 15 H 2.457399 2.631950 2.546130 3.378414 2.130341 16 H 2.391567 2.546124 3.105878 2.704281 2.127197 11 12 13 14 15 11 H 0.000000 12 H 1.801761 0.000000 13 H 3.056494 2.438393 0.000000 14 C 2.703960 3.378414 2.121660 0.000000 15 H 3.755054 4.252088 2.438511 1.075984 0.000000 16 H 2.553155 3.755462 3.056675 1.074311 1.801417 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 -0.977257 -1.206022 -0.257403 2 6 0 -1.412455 -0.000007 0.278250 3 1 0 -0.822639 -1.276098 -1.318176 4 1 0 -1.300869 -2.126194 0.196742 5 1 0 -1.803937 -0.000495 1.280295 6 6 0 -0.976929 1.205963 -0.256569 7 1 0 -1.301049 2.125897 0.197752 8 1 0 -0.822374 1.277063 -1.317324 9 6 0 0.977276 -1.206005 0.257401 10 6 0 1.412458 0.000017 -0.278250 11 1 0 0.822647 -1.276077 1.318173 12 1 0 1.300921 -2.126170 -0.196732 13 1 0 1.803940 -0.000465 -1.280295 14 6 0 0.976906 1.205978 0.256569 15 1 0 1.301016 2.125917 -0.197751 16 1 0 0.822347 1.277078 1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912399 4.0331736 2.4720445 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 231.7585566644 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000023 -0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321557 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000055323 -0.000311888 0.000155264 2 6 -0.000061384 0.000362794 -0.000227293 3 1 0.000001989 0.000060147 0.000046254 4 1 0.000004755 0.000000918 0.000011107 5 1 0.000019470 -0.000028136 0.000003932 6 6 -0.000052451 -0.000077904 -0.000079628 7 1 -0.000038286 -0.000001584 0.000047885 8 1 0.000078667 -0.000003908 0.000038595 9 6 -0.000073618 -0.000289064 -0.000189473 10 6 0.000083012 0.000329246 0.000267541 11 1 0.000000901 0.000065478 -0.000039006 12 1 -0.000003333 0.000003078 -0.000011325 13 1 -0.000021536 -0.000026414 -0.000006779 14 6 0.000046538 -0.000089730 0.000069423 15 1 0.000038707 0.000001653 -0.000047946 16 1 -0.000078754 0.000005314 -0.000038551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362794 RMS 0.000119954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290750 RMS 0.000050675 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06836 0.00000 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02024 0.02357 0.02397 0.03556 Eigenvalues --- 0.04524 0.06031 0.06088 0.06233 0.06550 Eigenvalues --- 0.07041 0.07051 0.07455 0.07726 0.07989 Eigenvalues --- 0.07997 0.08391 0.08621 0.09245 0.09926 Eigenvalues --- 0.11516 0.14749 0.15117 0.16965 0.17040 Eigenvalues --- 0.22074 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44279 0.45289 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58122 -0.57934 0.12739 0.12738 -0.11108 D4 D35 D3 R1 R10 1 -0.11078 -0.11070 -0.11051 -0.11023 -0.11020 RFO step: Lambda0=8.467093782D-08 Lambda=-2.32785388D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.10215715 RMS(Int)= 0.00623800 Iteration 2 RMS(Cart)= 0.02280913 RMS(Int)= 0.00001402 Iteration 3 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.21311 0.00000 0.00000 -0.08795 -0.08795 -2.30106 Y9 3.11005 0.00000 0.00000 0.25950 0.25950 3.36955 Z9 1.08594 0.00000 0.00000 0.12217 0.12217 1.20812 R1 2.62583 -0.00029 0.00000 -0.00013 -0.00013 2.62571 R2 2.03008 -0.00004 0.00000 -0.00005 -0.00005 2.03003 R3 2.03327 0.00001 0.00000 0.00001 0.00001 2.03328 R4 3.81950 -0.00001 0.00000 -0.00024 -0.00024 3.81927 R5 2.03297 0.00001 0.00000 0.00001 0.00001 2.03298 R6 2.62534 0.00005 0.00000 -0.00003 -0.00003 2.62532 R7 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R8 2.03015 -0.00005 0.00000 -0.00006 -0.00006 2.03009 R9 3.81743 0.00002 0.00000 0.00029 0.00029 3.81771 R10 2.62583 -0.00029 0.00000 -0.00013 -0.00013 2.62571 R11 2.03008 -0.00004 0.00000 -0.00005 -0.00005 2.03003 R12 2.03327 0.00001 0.00000 0.00001 0.00001 2.03328 R13 2.03297 0.00001 0.00000 0.00001 0.00001 2.03298 R14 2.62534 0.00005 0.00000 -0.00003 -0.00003 2.62532 R15 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R16 2.03015 -0.00005 0.00000 -0.00006 -0.00006 2.03009 A1 2.07412 0.00001 0.00000 0.00007 0.00007 2.07419 A2 2.07757 0.00000 0.00000 -0.00007 -0.00007 2.07750 A3 1.77693 0.00003 0.00000 0.00020 0.00020 1.77712 A4 1.98699 -0.00001 0.00000 -0.00012 -0.00012 1.98688 A5 1.68336 -0.00003 0.00000 0.00006 0.00006 1.68341 A6 1.75519 0.00000 0.00000 -0.00005 -0.00005 1.75513 A7 2.06308 0.00001 0.00000 -0.00008 -0.00008 2.06300 A8 2.10230 0.00003 0.00000 0.00017 0.00017 2.10247 A9 2.06354 -0.00004 0.00000 -0.00020 -0.00020 2.06334 A10 2.07737 0.00003 0.00000 -0.00005 -0.00005 2.07732 A11 2.07448 -0.00003 0.00000 -0.00003 -0.00003 2.07445 A12 1.77770 -0.00003 0.00000 0.00004 0.00004 1.77773 A13 1.98631 0.00000 0.00000 0.00004 0.00004 1.98635 A14 1.75594 -0.00003 0.00000 -0.00016 -0.00016 1.75578 A15 1.68269 0.00006 0.00000 0.00021 0.00021 1.68291 A16 1.77693 0.00003 0.00000 0.00020 0.00020 1.77713 A17 1.68334 -0.00003 0.00000 0.00005 0.00005 1.68340 A18 1.75521 0.00000 0.00000 -0.00005 -0.00005 1.75515 A19 2.07412 0.00001 0.00000 0.00007 0.00007 2.07419 A20 2.07756 0.00000 0.00000 -0.00007 -0.00007 2.07749 A21 1.98699 -0.00001 0.00000 -0.00012 -0.00012 1.98688 A22 2.06308 0.00001 0.00000 -0.00008 -0.00008 2.06300 A23 2.10230 0.00003 0.00000 0.00018 0.00018 2.10247 A24 2.06354 -0.00004 0.00000 -0.00020 -0.00020 2.06334 A25 1.77770 -0.00003 0.00000 0.00003 0.00003 1.77774 A26 1.75595 -0.00003 0.00000 -0.00016 -0.00016 1.75578 A27 1.68269 0.00006 0.00000 0.00021 0.00021 1.68290 A28 2.07737 0.00003 0.00000 -0.00005 -0.00005 2.07732 A29 2.07448 -0.00003 0.00000 -0.00003 -0.00003 2.07446 A30 1.98631 0.00000 0.00000 0.00004 0.00004 1.98635 D1 2.87213 0.00000 0.00000 -0.00016 -0.00016 2.87197 D2 -0.62341 -0.00002 0.00000 -0.00054 -0.00054 -0.62395 D3 0.31586 0.00001 0.00000 0.00009 0.00009 0.31595 D4 3.10351 -0.00001 0.00000 -0.00029 -0.00029 3.10321 D5 -1.59157 -0.00001 0.00000 0.00005 0.00005 -1.59152 D6 1.19607 -0.00004 0.00000 -0.00033 -0.00033 1.19574 D7 -0.96126 0.00003 0.00000 0.00037 0.00037 -0.96089 D8 1.15586 0.00004 0.00000 0.00051 0.00051 1.15637 D9 -3.10654 0.00001 0.00000 0.00039 0.00039 -3.10615 D10 1.15586 0.00004 0.00000 0.00051 0.00051 1.15637 D11 -3.01021 0.00005 0.00000 0.00065 0.00065 -3.00956 D12 -0.98942 0.00002 0.00000 0.00053 0.00053 -0.98889 D13 -3.10654 0.00001 0.00000 0.00039 0.00039 -3.10615 D14 -0.98942 0.00002 0.00000 0.00053 0.00053 -0.98889 D15 1.03136 0.00000 0.00000 0.00041 0.00041 1.03178 D16 -3.10445 0.00004 0.00000 0.00048 0.00048 -3.10396 D17 0.62364 0.00004 0.00000 0.00055 0.00055 0.62419 D18 -1.19566 0.00000 0.00000 0.00028 0.00028 -1.19538 D19 -0.31689 0.00003 0.00000 0.00013 0.00013 -0.31677 D20 -2.87200 0.00003 0.00000 0.00019 0.00019 -2.87180 D21 1.59189 -0.00002 0.00000 -0.00007 -0.00007 1.59182 D22 0.96009 -0.00004 0.00000 -0.00020 -0.00020 0.95989 D23 3.10572 -0.00003 0.00000 -0.00031 -0.00031 3.10541 D24 -1.15740 -0.00002 0.00000 -0.00025 -0.00025 -1.15765 D25 3.10572 -0.00003 0.00000 -0.00031 -0.00031 3.10541 D26 -1.03184 -0.00002 0.00000 -0.00041 -0.00041 -1.03226 D27 0.98823 -0.00001 0.00000 -0.00035 -0.00035 0.98787 D28 -1.15740 -0.00002 0.00000 -0.00025 -0.00025 -1.15765 D29 0.98823 -0.00001 0.00000 -0.00035 -0.00035 0.98787 D30 3.00830 0.00001 0.00000 -0.00029 -0.00029 3.00800 D31 -1.59157 -0.00001 0.00000 0.00005 0.00005 -1.59152 D32 1.19606 -0.00003 0.00000 -0.00033 -0.00033 1.19574 D33 2.87214 0.00000 0.00000 -0.00016 -0.00016 2.87198 D34 -0.62341 -0.00002 0.00000 -0.00054 -0.00054 -0.62395 D35 0.31589 0.00001 0.00000 0.00008 0.00008 0.31597 D36 3.10352 -0.00001 0.00000 -0.00029 -0.00029 3.10323 D37 -1.19566 0.00000 0.00000 0.00029 0.00029 -1.19537 D38 -3.10445 0.00004 0.00000 0.00049 0.00049 -3.10396 D39 0.62365 0.00004 0.00000 0.00055 0.00055 0.62419 D40 1.59188 -0.00002 0.00000 -0.00006 -0.00006 1.59182 D41 -0.31690 0.00003 0.00000 0.00013 0.00013 -0.31677 D42 -2.87200 0.00003 0.00000 0.00020 0.00020 -2.87180 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.304829 0.001800 NO RMS Displacement 0.122611 0.001200 NO Predicted change in Energy=-5.216309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708031 1.746915 0.026857 2 6 0 1.120278 0.491956 0.457833 3 1 0 0.505343 1.895414 -1.017588 4 1 0 1.089677 2.621272 0.524397 5 1 0 1.559456 0.409415 1.436439 6 6 0 0.611574 -0.657881 -0.133041 7 1 0 0.920241 -1.617938 0.242149 8 1 0 0.403340 -0.650633 -1.186921 9 6 0 -1.217668 1.783087 0.639308 10 6 0 -1.726168 0.633270 0.047735 11 1 0 -1.009345 1.775000 1.693128 12 1 0 -1.525904 2.743326 0.264302 13 1 0 -2.165318 0.716589 -0.930817 14 6 0 -1.313705 -0.621632 0.478009 15 1 0 -1.695788 -1.495747 -0.019672 16 1 0 -1.111155 -0.770957 1.522401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389464 0.000000 3 H 1.074244 2.127136 0.000000 4 H 1.075964 2.130575 1.801675 0.000000 5 H 2.121497 1.075806 3.056402 2.438201 0.000000 6 C 2.412036 1.389258 2.704261 3.378410 2.121525 7 H 3.378405 2.130302 3.755359 4.251972 2.438254 8 H 2.704502 2.127141 2.553710 3.755666 3.056521 9 C 2.021069 2.676928 2.393050 2.457560 3.199188 10 C 2.676932 2.879306 2.776250 3.479704 3.574064 11 H 2.393038 2.776229 3.107533 2.547156 2.920521 12 H 2.457576 3.479712 2.547187 2.631313 4.042337 13 H 3.199195 3.574067 2.920546 4.042333 4.424048 14 C 3.146581 2.676707 3.446922 4.036685 3.199484 15 H 4.036753 3.479828 4.164228 5.000467 4.043082 16 H 3.447575 2.776247 4.021709 4.164960 2.921101 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074280 1.801418 0.000000 9 C 3.146582 4.036751 3.447575 0.000000 10 C 2.676712 3.479830 2.776254 1.389464 0.000000 11 H 3.446909 4.164212 4.021698 1.074244 2.127135 12 H 4.036695 5.000474 4.164972 1.075964 2.130574 13 H 3.199492 4.043086 2.921111 2.121498 1.075806 14 C 2.020247 2.457391 2.391878 2.412035 1.389259 15 H 2.457395 2.631937 2.546179 3.378403 2.130301 16 H 2.391875 2.546172 3.106219 2.704503 2.127142 11 12 13 14 15 11 H 0.000000 12 H 1.801675 0.000000 13 H 3.056403 2.438201 0.000000 14 C 2.704255 3.378408 2.121526 0.000000 15 H 3.755353 4.251970 2.438253 1.075989 0.000000 16 H 2.553705 3.755664 3.056523 1.074280 1.801417 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 -0.977238 -1.206034 -0.257254 2 6 0 -1.412531 -0.000008 0.278126 3 1 0 -0.822833 -1.276455 -1.318009 4 1 0 -1.300789 -2.126110 0.197141 5 1 0 -1.803909 -0.000400 1.280215 6 6 0 -0.977003 1.206002 -0.256564 7 1 0 -1.300992 2.125862 0.198012 8 1 0 -0.822705 1.277255 -1.317315 9 6 0 0.977245 -1.206027 0.257253 10 6 0 1.412534 0.000001 -0.278125 11 1 0 0.822824 -1.276443 1.318006 12 1 0 1.300819 -2.126100 -0.197131 13 1 0 1.803917 -0.000388 -1.280212 14 6 0 0.976993 1.206008 0.256563 15 1 0 1.300980 2.125870 -0.198011 16 1 0 0.822692 1.277262 1.317313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912231 4.0330408 2.4718834 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 231.7575325532 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000019 0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321946 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000043464 -0.000237264 0.000123347 2 6 -0.000074071 0.000283832 -0.000137310 3 1 -0.000012194 0.000052965 0.000022371 4 1 0.000008391 -0.000000611 0.000010311 5 1 0.000024431 -0.000021125 0.000007488 6 6 -0.000034398 -0.000069395 -0.000064091 7 1 -0.000030764 0.000001110 0.000038313 8 1 0.000042798 -0.000009073 0.000018011 9 6 -0.000062422 -0.000215471 -0.000152945 10 6 0.000097138 0.000255835 0.000173403 11 1 0.000015633 0.000054602 -0.000015144 12 1 -0.000007139 0.000001883 -0.000010739 13 1 -0.000026327 -0.000017970 -0.000009864 14 6 0.000027522 -0.000079987 0.000053746 15 1 0.000031284 0.000003628 -0.000038056 16 1 -0.000043345 -0.000002960 -0.000018841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283832 RMS 0.000090821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212416 RMS 0.000037304 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06836 0.00000 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02024 0.02357 0.02397 0.03555 Eigenvalues --- 0.04524 0.06032 0.06088 0.06232 0.06549 Eigenvalues --- 0.07042 0.07050 0.07455 0.07725 0.07989 Eigenvalues --- 0.07998 0.08392 0.08620 0.09246 0.09926 Eigenvalues --- 0.11517 0.14748 0.15116 0.16967 0.17041 Eigenvalues --- 0.22075 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44279 0.45290 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58122 -0.57935 0.12739 0.12738 -0.11107 D4 D35 D3 R1 R10 1 -0.11077 -0.11068 -0.11049 -0.11023 -0.11020 RFO step: Lambda0=5.256720616D-08 Lambda=-8.64082934D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10611798 RMS(Int)= 0.00379471 Iteration 2 RMS(Cart)= 0.01380592 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.30106 0.00000 0.00000 -0.14678 -0.14678 -2.44784 Y9 3.36955 0.00000 0.00000 0.23620 0.23620 3.60575 Z9 1.20812 0.00000 0.00000 0.04689 0.04689 1.25501 R1 2.62571 -0.00021 0.00000 -0.00031 -0.00031 2.62540 R2 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R3 2.03328 0.00001 0.00000 0.00004 0.00004 2.03332 R4 3.81927 -0.00003 0.00000 -0.00113 -0.00113 3.81814 R5 2.03298 0.00002 0.00000 0.00007 0.00007 2.03305 R6 2.62532 0.00006 0.00000 0.00001 0.00001 2.62533 R7 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03009 -0.00003 0.00000 -0.00006 -0.00006 2.03003 R9 3.81771 -0.00001 0.00000 0.00011 0.00011 3.81782 R10 2.62571 -0.00021 0.00000 -0.00031 -0.00031 2.62540 R11 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R12 2.03328 0.00001 0.00000 0.00004 0.00004 2.03332 R13 2.03298 0.00002 0.00000 0.00007 0.00007 2.03305 R14 2.62532 0.00006 0.00000 0.00001 0.00001 2.62533 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03009 -0.00003 0.00000 -0.00006 -0.00006 2.03003 A1 2.07419 0.00001 0.00000 0.00041 0.00041 2.07460 A2 2.07750 0.00000 0.00000 -0.00034 -0.00034 2.07715 A3 1.77712 0.00002 0.00000 0.00040 0.00040 1.77752 A4 1.98688 -0.00001 0.00000 -0.00026 -0.00026 1.98661 A5 1.68341 -0.00003 0.00000 -0.00016 -0.00016 1.68325 A6 1.75513 0.00000 0.00000 0.00010 0.00010 1.75523 A7 2.06300 0.00001 0.00000 -0.00016 -0.00016 2.06284 A8 2.10247 0.00002 0.00000 0.00049 0.00049 2.10297 A9 2.06334 -0.00003 0.00000 -0.00041 -0.00041 2.06293 A10 2.07732 0.00002 0.00000 -0.00016 -0.00016 2.07716 A11 2.07445 -0.00002 0.00000 0.00018 0.00018 2.07464 A12 1.77773 -0.00002 0.00000 -0.00011 -0.00011 1.77762 A13 1.98635 0.00000 0.00000 0.00013 0.00013 1.98648 A14 1.75578 -0.00002 0.00000 -0.00040 -0.00040 1.75537 A15 1.68291 0.00004 0.00000 0.00026 0.00026 1.68317 A16 1.77713 0.00002 0.00000 0.00040 0.00039 1.77752 A17 1.68340 -0.00003 0.00000 -0.00015 -0.00015 1.68325 A18 1.75515 0.00000 0.00000 0.00009 0.00009 1.75524 A19 2.07419 0.00001 0.00000 0.00041 0.00041 2.07460 A20 2.07749 0.00000 0.00000 -0.00034 -0.00034 2.07715 A21 1.98688 -0.00001 0.00000 -0.00026 -0.00026 1.98661 A22 2.06300 0.00001 0.00000 -0.00016 -0.00016 2.06284 A23 2.10247 0.00002 0.00000 0.00050 0.00050 2.10297 A24 2.06334 -0.00003 0.00000 -0.00041 -0.00041 2.06293 A25 1.77774 -0.00003 0.00000 -0.00012 -0.00012 1.77762 A26 1.75578 -0.00002 0.00000 -0.00040 -0.00040 1.75538 A27 1.68290 0.00004 0.00000 0.00026 0.00026 1.68316 A28 2.07732 0.00002 0.00000 -0.00016 -0.00016 2.07716 A29 2.07446 -0.00002 0.00000 0.00018 0.00018 2.07464 A30 1.98635 0.00000 0.00000 0.00013 0.00013 1.98648 D1 2.87197 0.00000 0.00000 -0.00055 -0.00055 2.87142 D2 -0.62395 0.00000 0.00000 -0.00087 -0.00087 -0.62483 D3 0.31595 0.00000 0.00000 -0.00011 -0.00011 0.31584 D4 3.10321 0.00000 0.00000 -0.00043 -0.00043 3.10278 D5 -1.59152 -0.00002 0.00000 -0.00035 -0.00035 -1.59187 D6 1.19574 -0.00002 0.00000 -0.00067 -0.00067 1.19507 D7 -0.96089 0.00002 0.00000 0.00110 0.00110 -0.95979 D8 1.15637 0.00003 0.00000 0.00159 0.00159 1.15796 D9 -3.10615 0.00001 0.00000 0.00130 0.00130 -3.10485 D10 1.15637 0.00003 0.00000 0.00159 0.00159 1.15796 D11 -3.00956 0.00004 0.00000 0.00208 0.00208 -3.00748 D12 -0.98889 0.00002 0.00000 0.00178 0.00178 -0.98711 D13 -3.10615 0.00001 0.00000 0.00130 0.00130 -3.10485 D14 -0.98889 0.00002 0.00000 0.00179 0.00179 -0.98711 D15 1.03178 0.00000 0.00000 0.00149 0.00149 1.03327 D16 -3.10396 0.00003 0.00000 0.00097 0.00097 -3.10299 D17 0.62419 0.00002 0.00000 0.00064 0.00064 0.62483 D18 -1.19538 -0.00001 0.00000 0.00034 0.00034 -1.19504 D19 -0.31677 0.00003 0.00000 0.00069 0.00069 -0.31607 D20 -2.87180 0.00002 0.00000 0.00037 0.00037 -2.87143 D21 1.59182 -0.00001 0.00000 0.00006 0.00006 1.59188 D22 0.95989 -0.00003 0.00000 -0.00021 -0.00021 0.95968 D23 3.10541 -0.00002 0.00000 -0.00057 -0.00057 3.10484 D24 -1.15765 -0.00002 0.00000 -0.00046 -0.00046 -1.15810 D25 3.10541 -0.00002 0.00000 -0.00057 -0.00057 3.10484 D26 -1.03226 -0.00002 0.00000 -0.00094 -0.00094 -1.03319 D27 0.98787 -0.00001 0.00000 -0.00082 -0.00082 0.98705 D28 -1.15765 -0.00002 0.00000 -0.00046 -0.00046 -1.15810 D29 0.98787 -0.00001 0.00000 -0.00082 -0.00082 0.98705 D30 3.00800 0.00000 0.00000 -0.00070 -0.00070 3.00730 D31 -1.59152 -0.00002 0.00000 -0.00035 -0.00035 -1.59187 D32 1.19574 -0.00002 0.00000 -0.00067 -0.00067 1.19507 D33 2.87198 0.00000 0.00000 -0.00056 -0.00056 2.87142 D34 -0.62395 0.00000 0.00000 -0.00088 -0.00088 -0.62483 D35 0.31597 0.00000 0.00000 -0.00012 -0.00012 0.31585 D36 3.10323 0.00000 0.00000 -0.00045 -0.00045 3.10279 D37 -1.19537 -0.00001 0.00000 0.00033 0.00033 -1.19504 D38 -3.10396 0.00003 0.00000 0.00097 0.00097 -3.10299 D39 0.62419 0.00002 0.00000 0.00064 0.00064 0.62483 D40 1.59182 -0.00001 0.00000 0.00006 0.00006 1.59188 D41 -0.31677 0.00003 0.00000 0.00070 0.00070 -0.31607 D42 -2.87180 0.00002 0.00000 0.00037 0.00037 -2.87143 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.242630 0.001800 NO RMS Displacement 0.118183 0.001200 NO Predicted change in Energy=-4.430724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630994 1.870933 0.055721 2 6 0 1.042843 0.616915 0.489284 3 1 0 0.430233 2.018258 -0.989262 4 1 0 1.011808 2.745979 0.552728 5 1 0 1.480561 0.536220 1.468740 6 6 0 0.535398 -0.534389 -0.099828 7 1 0 0.843461 -1.493437 0.278431 8 1 0 0.328955 -0.529801 -1.154043 9 6 0 -1.295342 1.908078 0.664124 10 6 0 -1.802734 0.756755 0.074917 11 1 0 -1.088912 1.903394 1.718336 12 1 0 -1.603311 2.867124 0.285801 13 1 0 -2.240449 0.837589 -0.904528 14 6 0 -1.390825 -0.497236 0.508385 15 1 0 -1.771740 -1.372285 0.011444 16 1 0 -1.190054 -0.644658 1.553357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389301 0.000000 3 H 1.074243 2.127240 0.000000 4 H 1.075984 2.130235 1.801538 0.000000 5 H 2.121284 1.075845 3.056370 2.437589 0.000000 6 C 2.412241 1.389264 2.705209 3.378403 2.121307 7 H 3.378421 2.130211 3.756302 4.251615 2.437671 8 H 2.705232 2.127233 2.555389 3.756340 3.056401 9 C 2.020471 2.676711 2.392370 2.457118 3.199225 10 C 2.676713 2.878987 2.776690 3.479506 3.573710 11 H 2.392366 2.776684 3.106780 2.545902 2.921241 12 H 2.457123 3.479508 2.545910 2.631497 4.042613 13 H 3.199229 3.573712 2.921250 4.042614 4.423702 14 C 3.146566 2.676646 3.447739 4.036466 3.199245 15 H 4.036527 3.479530 4.164838 5.000123 4.042717 16 H 3.447800 2.776625 4.022606 4.164838 2.921270 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074248 1.801470 0.000000 9 C 3.146566 4.036526 3.447801 0.000000 10 C 2.676648 3.479530 2.776628 1.389301 0.000000 11 H 3.447736 4.164835 4.022604 1.074243 2.127240 12 H 4.036468 5.000124 4.164841 1.075984 2.130235 13 H 3.199248 4.042719 2.921276 2.121284 1.075845 14 C 2.020306 2.457097 2.392147 2.412241 1.389264 15 H 2.457099 2.631584 2.545793 3.378421 2.130211 16 H 2.392146 2.545789 3.106540 2.705233 2.127233 11 12 13 14 15 11 H 0.000000 12 H 1.801538 0.000000 13 H 3.056370 2.437590 0.000000 14 C 2.705209 3.378404 2.121307 0.000000 15 H 3.756302 4.251615 2.437670 1.075991 0.000000 16 H 2.555390 3.756340 3.056401 1.074248 1.801470 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 -0.977039 -1.206126 -0.256846 2 6 0 -1.412435 0.000006 0.277788 3 1 0 -0.822843 -1.277651 -1.317556 4 1 0 -1.300718 -2.125812 0.198293 5 1 0 -1.803946 -0.000064 1.279866 6 6 0 -0.976979 1.206115 -0.256754 7 1 0 -1.300760 2.125803 0.198325 8 1 0 -0.822771 1.277738 -1.317460 9 6 0 0.977040 -1.206125 0.256845 10 6 0 1.412436 0.000007 -0.277787 11 1 0 0.822839 -1.277650 1.317555 12 1 0 1.300723 -2.125810 -0.198292 13 1 0 1.803951 -0.000062 -1.279864 14 6 0 0.976977 1.206116 0.256753 15 1 0 1.300760 2.125805 -0.198324 16 1 0 0.822767 1.277739 1.317459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908918 4.0339250 2.4718887 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 231.7641751679 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322441 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000014310 -0.000044413 0.000022794 2 6 -0.000013923 0.000054177 -0.000015321 3 1 0.000000149 0.000014552 0.000005536 4 1 0.000002030 0.000002771 0.000000430 5 1 0.000014432 -0.000005955 -0.000004584 6 6 -0.000003073 -0.000017928 -0.000013672 7 1 -0.000005809 0.000001213 0.000009573 8 1 0.000010004 -0.000005487 0.000001738 9 6 -0.000017996 -0.000040195 -0.000028237 10 6 0.000018428 0.000050531 0.000022048 11 1 0.000000859 0.000015155 -0.000003560 12 1 -0.000001507 0.000002947 -0.000000137 13 1 -0.000014893 -0.000005294 0.000003836 14 6 0.000001318 -0.000019729 0.000011236 15 1 0.000006079 0.000002068 -0.000009358 16 1 -0.000010408 -0.000004413 -0.000002323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054177 RMS 0.000017542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030599 RMS 0.000006885 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06835 0.00000 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02025 0.02357 0.02397 0.03554 Eigenvalues --- 0.04525 0.06033 0.06089 0.06231 0.06547 Eigenvalues --- 0.07043 0.07047 0.07456 0.07724 0.07990 Eigenvalues --- 0.08000 0.08392 0.08619 0.09247 0.09925 Eigenvalues --- 0.11517 0.14748 0.15115 0.16971 0.17043 Eigenvalues --- 0.22075 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44278 0.45291 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58122 -0.57938 0.12740 0.12739 -0.11102 D4 D35 D3 R1 R10 1 -0.11072 -0.11064 -0.11045 -0.11023 -0.11020 RFO step: Lambda0=2.666907792D-09 Lambda=-2.74313517D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.061 Iteration 1 RMS(Cart)= 0.07316207 RMS(Int)= 0.00768151 Iteration 2 RMS(Cart)= 0.02187441 RMS(Int)= 0.00007902 Iteration 3 RMS(Cart)= 0.00017110 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.44784 0.00000 0.00000 -0.10885 -0.10885 -2.55669 Y9 3.60575 0.00000 0.00000 0.06173 0.06173 3.66747 Z9 1.25501 0.00000 0.00000 -0.27266 -0.27266 0.98236 R1 2.62540 -0.00003 0.00000 -0.00001 -0.00001 2.62539 R2 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R4 3.81814 0.00001 0.00000 0.00000 0.00000 3.81814 R5 2.03305 0.00000 0.00000 -0.00002 -0.00002 2.03304 R6 2.62533 0.00002 0.00000 0.00000 0.00000 2.62533 R7 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 3.81782 0.00001 0.00000 -0.00013 -0.00013 3.81770 R10 2.62540 -0.00003 0.00000 -0.00001 -0.00001 2.62539 R11 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.03305 0.00000 0.00000 -0.00002 -0.00002 2.03304 R14 2.62533 0.00002 0.00000 0.00000 0.00000 2.62533 R15 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 A1 2.07460 0.00000 0.00000 0.00002 0.00002 2.07462 A2 2.07715 0.00000 0.00000 -0.00002 -0.00002 2.07713 A3 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77751 A4 1.98661 0.00000 0.00000 0.00000 0.00000 1.98661 A5 1.68325 -0.00001 0.00000 -0.00005 -0.00005 1.68320 A6 1.75523 0.00000 0.00000 0.00008 0.00008 1.75531 A7 2.06284 0.00000 0.00000 0.00003 0.00003 2.06286 A8 2.10297 0.00000 0.00000 0.00002 0.00002 2.10299 A9 2.06293 -0.00001 0.00000 0.00002 0.00002 2.06295 A10 2.07716 0.00000 0.00000 -0.00002 -0.00002 2.07714 A11 2.07464 0.00000 0.00000 0.00003 0.00003 2.07467 A12 1.77762 0.00000 0.00000 0.00000 0.00000 1.77763 A13 1.98648 0.00000 0.00000 0.00000 0.00000 1.98648 A14 1.75537 0.00000 0.00000 0.00003 0.00003 1.75541 A15 1.68317 0.00001 0.00000 -0.00006 -0.00006 1.68311 A16 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77751 A17 1.68325 -0.00001 0.00000 -0.00005 -0.00005 1.68320 A18 1.75524 0.00000 0.00000 0.00007 0.00007 1.75531 A19 2.07460 0.00000 0.00000 0.00002 0.00002 2.07462 A20 2.07715 0.00000 0.00000 -0.00002 -0.00002 2.07713 A21 1.98661 0.00000 0.00000 0.00000 0.00000 1.98661 A22 2.06284 0.00000 0.00000 0.00003 0.00003 2.06286 A23 2.10297 0.00000 0.00000 0.00002 0.00002 2.10299 A24 2.06293 -0.00001 0.00000 0.00002 0.00002 2.06295 A25 1.77762 0.00000 0.00000 0.00000 0.00000 1.77763 A26 1.75538 0.00000 0.00000 0.00003 0.00003 1.75541 A27 1.68316 0.00001 0.00000 -0.00006 -0.00006 1.68311 A28 2.07716 0.00000 0.00000 -0.00002 -0.00002 2.07714 A29 2.07464 0.00000 0.00000 0.00003 0.00003 2.07467 A30 1.98648 0.00000 0.00000 0.00000 0.00000 1.98648 D1 2.87142 0.00000 0.00000 -0.00015 -0.00015 2.87127 D2 -0.62483 0.00000 0.00000 0.00006 0.00006 -0.62477 D3 0.31584 0.00000 0.00000 -0.00014 -0.00014 0.31570 D4 3.10278 0.00000 0.00000 0.00006 0.00006 3.10285 D5 -1.59187 -0.00001 0.00000 -0.00021 -0.00021 -1.59208 D6 1.19507 -0.00001 0.00000 -0.00001 -0.00001 1.19506 D7 -0.95979 0.00000 0.00000 0.00003 0.00003 -0.95976 D8 1.15796 0.00001 0.00000 0.00003 0.00003 1.15799 D9 -3.10485 0.00000 0.00000 0.00003 0.00003 -3.10482 D10 1.15796 0.00001 0.00000 0.00003 0.00003 1.15799 D11 -3.00748 0.00001 0.00000 0.00003 0.00003 -3.00745 D12 -0.98711 0.00000 0.00000 0.00003 0.00003 -0.98707 D13 -3.10485 0.00000 0.00000 0.00003 0.00003 -3.10482 D14 -0.98711 0.00000 0.00000 0.00003 0.00003 -0.98707 D15 1.03327 0.00000 0.00000 0.00004 0.00004 1.03331 D16 -3.10299 0.00001 0.00000 -0.00005 -0.00005 -3.10305 D17 0.62483 0.00000 0.00000 -0.00007 -0.00007 0.62476 D18 -1.19504 0.00000 0.00000 -0.00001 -0.00001 -1.19506 D19 -0.31607 0.00001 0.00000 0.00015 0.00015 -0.31592 D20 -2.87143 0.00001 0.00000 0.00014 0.00014 -2.87130 D21 1.59188 0.00000 0.00000 0.00019 0.00019 1.59207 D22 0.95968 -0.00001 0.00000 0.00000 0.00000 0.95968 D23 3.10484 0.00000 0.00000 -0.00001 -0.00001 3.10483 D24 -1.15810 0.00000 0.00000 -0.00002 -0.00002 -1.15812 D25 3.10484 0.00000 0.00000 -0.00001 -0.00001 3.10483 D26 -1.03319 0.00000 0.00000 -0.00001 -0.00001 -1.03320 D27 0.98705 0.00000 0.00000 -0.00002 -0.00002 0.98704 D28 -1.15810 0.00000 0.00000 -0.00002 -0.00002 -1.15812 D29 0.98705 0.00000 0.00000 -0.00002 -0.00002 0.98704 D30 3.00730 0.00000 0.00000 -0.00003 -0.00003 3.00727 D31 -1.59187 -0.00001 0.00000 -0.00021 -0.00021 -1.59208 D32 1.19507 -0.00001 0.00000 -0.00001 -0.00001 1.19506 D33 2.87142 0.00000 0.00000 -0.00015 -0.00015 2.87127 D34 -0.62483 0.00000 0.00000 0.00005 0.00005 -0.62478 D35 0.31585 0.00000 0.00000 -0.00014 -0.00014 0.31571 D36 3.10279 0.00000 0.00000 0.00006 0.00006 3.10285 D37 -1.19504 0.00000 0.00000 -0.00001 -0.00001 -1.19505 D38 -3.10299 0.00001 0.00000 -0.00005 -0.00005 -3.10305 D39 0.62483 0.00000 0.00000 -0.00007 -0.00007 0.62476 D40 1.59188 0.00000 0.00000 0.00019 0.00019 1.59207 D41 -0.31607 0.00001 0.00000 0.00015 0.00015 -0.31592 D42 -2.87143 0.00001 0.00000 0.00013 0.00013 -2.87130 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.373046 0.001800 NO RMS Displacement 0.091350 0.001200 NO Predicted change in Energy=-2.051177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594680 1.898464 -0.016157 2 6 0 1.002361 0.669453 0.487303 3 1 0 0.430917 1.997376 -1.073229 4 1 0 0.948665 2.798751 0.454940 5 1 0 1.404798 0.636880 1.484503 6 6 0 0.527940 -0.512302 -0.068064 7 1 0 0.831169 -1.450237 0.363320 8 1 0 0.360193 -0.556479 -1.128211 9 6 0 -1.352942 1.940744 0.519840 10 6 0 -1.827269 0.758955 -0.035618 11 1 0 -1.185224 1.984825 1.579997 12 1 0 -1.656114 2.878664 0.088394 13 1 0 -2.229705 0.791650 -1.032814 14 6 0 -1.419489 -0.470024 0.467749 15 1 0 -1.773536 -1.370325 -0.003285 16 1 0 -1.255698 -0.569035 1.524806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 H 1.074246 2.127250 0.000000 4 H 1.075990 2.130221 1.801546 0.000000 5 H 2.121288 1.075836 3.056368 2.437569 0.000000 6 C 2.412248 1.389263 2.705227 3.378404 2.121311 7 H 3.378421 2.130203 3.756316 4.251599 2.437654 8 H 2.705253 2.127246 2.555426 3.756359 3.056399 9 C 2.020473 2.676694 2.392327 2.457190 3.199338 10 C 2.676695 2.878934 2.776639 3.479544 3.573783 11 H 2.392326 2.776637 3.106715 2.545921 2.921351 12 H 2.457193 3.479545 2.545925 2.631657 4.042759 13 H 3.199341 3.573785 2.921355 4.042759 4.423850 14 C 3.146551 2.676593 3.447707 4.036485 3.199316 15 H 4.036533 3.479508 4.164829 5.000154 4.042795 16 H 3.447755 2.776526 4.022552 4.164830 2.921317 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074244 1.801468 0.000000 9 C 3.146551 4.036532 3.447757 0.000000 10 C 2.676594 3.479507 2.776529 1.389297 0.000000 11 H 3.447706 4.164828 4.022552 1.074246 2.127250 12 H 4.036486 5.000154 4.164832 1.075990 2.130221 13 H 3.199318 4.042795 2.921322 2.121289 1.075836 14 C 2.020239 2.457068 2.392034 2.412249 1.389263 15 H 2.457070 2.631591 2.545702 3.378422 2.130203 16 H 2.392033 2.545698 3.106406 2.705255 2.127246 11 12 13 14 15 11 H 0.000000 12 H 1.801546 0.000000 13 H 3.056368 2.437569 0.000000 14 C 2.705228 3.378404 2.121311 0.000000 15 H 3.756318 4.251600 2.437653 1.075994 0.000000 16 H 2.555428 3.756360 3.056399 1.074244 1.801468 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 -0.977038 -1.206132 -0.256852 2 6 0 -1.412412 0.000008 0.277768 3 1 0 -0.822781 -1.277672 -1.317555 4 1 0 -1.300801 -2.125801 0.198274 5 1 0 -1.804109 -0.000053 1.279765 6 6 0 -0.976943 1.206116 -0.256762 7 1 0 -1.300768 2.125798 0.198304 8 1 0 -0.822657 1.277754 -1.317452 9 6 0 0.977040 -1.206131 0.256852 10 6 0 1.412413 0.000011 -0.277767 11 1 0 0.822781 -1.277672 1.317555 12 1 0 1.300807 -2.125799 -0.198275 13 1 0 1.804113 -0.000050 -1.279763 14 6 0 0.976940 1.206118 0.256761 15 1 0 1.300765 2.125801 -0.198304 16 1 0 0.822652 1.277756 1.317451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908996 4.0340187 2.4719094 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 231.7651456876 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322445 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000019712 -0.000042218 0.000022176 2 6 0.000004007 0.000058547 -0.000033594 3 1 0.000002142 0.000013895 0.000007793 4 1 -0.000003567 0.000001144 -0.000000978 5 1 0.000008995 -0.000005809 0.000003993 6 6 -0.000009485 -0.000024734 -0.000013088 7 1 -0.000006614 0.000002530 0.000007786 8 1 0.000016202 -0.000004045 -0.000000533 9 6 -0.000022403 -0.000040477 -0.000024024 10 6 -0.000000499 0.000057272 0.000035999 11 1 -0.000001356 0.000014360 -0.000007160 12 1 0.000003818 0.000000819 0.000001036 13 1 -0.000009316 -0.000005019 -0.000004306 14 6 0.000007854 -0.000025751 0.000012029 15 1 0.000006909 0.000002704 -0.000007632 16 1 -0.000016400 -0.000003218 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058547 RMS 0.000019292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032385 RMS 0.000007998 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06835 0.00000 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02025 0.02357 0.02397 0.03554 Eigenvalues --- 0.04525 0.06032 0.06089 0.06231 0.06547 Eigenvalues --- 0.07043 0.07047 0.07456 0.07724 0.07990 Eigenvalues --- 0.08000 0.08392 0.08620 0.09247 0.09925 Eigenvalues --- 0.11517 0.14749 0.15116 0.16971 0.17043 Eigenvalues --- 0.22075 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44278 0.45291 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58122 -0.57938 0.12740 0.12739 -0.11102 D4 D35 D3 R1 R10 1 -0.11072 -0.11064 -0.11045 -0.11023 -0.11020 RFO step: Lambda0=4.547993843D-09 Lambda=-7.63213105D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04778434 RMS(Int)= 0.00001941 Iteration 2 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.55669 0.00000 0.00000 -0.06008 -0.06008 -2.61677 Y9 3.66747 0.00000 0.00000 0.09924 0.09924 3.76672 Z9 0.98236 0.00000 0.00000 -0.01631 -0.01631 0.96604 R1 2.62539 -0.00003 0.00000 -0.00005 -0.00005 2.62534 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 3.81814 0.00002 0.00000 -0.00006 -0.00006 3.81808 R5 2.03304 0.00001 0.00000 0.00003 0.00003 2.03307 R6 2.62533 0.00002 0.00000 0.00002 0.00002 2.62534 R7 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81770 0.00002 0.00000 0.00045 0.00045 3.81815 R10 2.62539 -0.00003 0.00000 -0.00005 -0.00005 2.62534 R11 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03304 0.00001 0.00000 0.00003 0.00003 2.03307 R14 2.62533 0.00002 0.00000 0.00002 0.00002 2.62534 R15 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07462 0.00000 0.00000 0.00013 0.00013 2.07475 A2 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07708 A3 1.77751 0.00001 0.00000 0.00013 0.00013 1.77763 A4 1.98661 0.00000 0.00000 -0.00012 -0.00012 1.98650 A5 1.68320 -0.00001 0.00000 -0.00004 -0.00004 1.68316 A6 1.75531 0.00000 0.00000 -0.00002 -0.00002 1.75529 A7 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06283 A8 2.10299 0.00000 0.00000 0.00016 0.00016 2.10315 A9 2.06295 -0.00001 0.00000 -0.00014 -0.00014 2.06281 A10 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707 A11 2.07467 -0.00001 0.00000 0.00008 0.00008 2.07474 A12 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77762 A13 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A14 1.75541 0.00000 0.00000 -0.00013 -0.00013 1.75528 A15 1.68311 0.00001 0.00000 0.00007 0.00007 1.68318 A16 1.77751 0.00001 0.00000 0.00013 0.00013 1.77763 A17 1.68320 -0.00001 0.00000 -0.00004 -0.00004 1.68316 A18 1.75531 0.00000 0.00000 -0.00002 -0.00002 1.75529 A19 2.07462 0.00000 0.00000 0.00013 0.00013 2.07475 A20 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07708 A21 1.98661 0.00000 0.00000 -0.00012 -0.00012 1.98650 A22 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06283 A23 2.10299 0.00000 0.00000 0.00016 0.00016 2.10315 A24 2.06295 -0.00001 0.00000 -0.00013 -0.00013 2.06281 A25 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77762 A26 1.75541 0.00000 0.00000 -0.00013 -0.00013 1.75528 A27 1.68311 0.00001 0.00000 0.00007 0.00007 1.68318 A28 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707 A29 2.07467 -0.00001 0.00000 0.00008 0.00008 2.07474 A30 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 D1 2.87127 0.00000 0.00000 -0.00021 -0.00021 2.87106 D2 -0.62477 -0.00001 0.00000 -0.00028 -0.00028 -0.62505 D3 0.31570 0.00000 0.00000 -0.00009 -0.00009 0.31561 D4 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10269 D5 -1.59208 0.00000 0.00000 -0.00013 -0.00013 -1.59221 D6 1.19506 -0.00001 0.00000 -0.00020 -0.00020 1.19487 D7 -0.95976 0.00000 0.00000 0.00027 0.00027 -0.95949 D8 1.15799 0.00001 0.00000 0.00042 0.00042 1.15841 D9 -3.10482 0.00000 0.00000 0.00029 0.00029 -3.10453 D10 1.15799 0.00001 0.00000 0.00042 0.00042 1.15841 D11 -3.00745 0.00001 0.00000 0.00058 0.00058 -3.00688 D12 -0.98707 0.00000 0.00000 0.00044 0.00044 -0.98663 D13 -3.10482 0.00000 0.00000 0.00029 0.00029 -3.10453 D14 -0.98707 0.00000 0.00000 0.00044 0.00044 -0.98663 D15 1.03331 0.00000 0.00000 0.00031 0.00031 1.03361 D16 -3.10305 0.00001 0.00000 0.00038 0.00038 -3.10266 D17 0.62476 0.00001 0.00000 0.00030 0.00030 0.62506 D18 -1.19506 0.00000 0.00000 0.00019 0.00019 -1.19486 D19 -0.31592 0.00000 0.00000 0.00034 0.00034 -0.31558 D20 -2.87130 0.00001 0.00000 0.00025 0.00025 -2.87104 D21 1.59207 0.00000 0.00000 0.00015 0.00015 1.59222 D22 0.95968 -0.00001 0.00000 -0.00019 -0.00019 0.95949 D23 3.10483 0.00000 0.00000 -0.00031 -0.00031 3.10452 D24 -1.15812 0.00000 0.00000 -0.00029 -0.00029 -1.15841 D25 3.10483 0.00000 0.00000 -0.00031 -0.00031 3.10452 D26 -1.03320 0.00000 0.00000 -0.00044 -0.00044 -1.03364 D27 0.98704 0.00000 0.00000 -0.00041 -0.00041 0.98662 D28 -1.15812 0.00000 0.00000 -0.00029 -0.00029 -1.15841 D29 0.98704 0.00000 0.00000 -0.00041 -0.00041 0.98662 D30 3.00727 0.00000 0.00000 -0.00039 -0.00039 3.00688 D31 -1.59208 0.00000 0.00000 -0.00013 -0.00013 -1.59221 D32 1.19506 -0.00001 0.00000 -0.00019 -0.00019 1.19487 D33 2.87127 0.00000 0.00000 -0.00021 -0.00021 2.87105 D34 -0.62478 -0.00001 0.00000 -0.00028 -0.00028 -0.62505 D35 0.31571 0.00000 0.00000 -0.00010 -0.00010 0.31561 D36 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10269 D37 -1.19505 0.00000 0.00000 0.00019 0.00019 -1.19486 D38 -3.10305 0.00001 0.00000 0.00038 0.00038 -3.10266 D39 0.62476 0.00001 0.00000 0.00030 0.00030 0.62506 D40 1.59207 0.00000 0.00000 0.00015 0.00015 1.59222 D41 -0.31592 0.00000 0.00000 0.00034 0.00034 -0.31558 D42 -2.87130 0.00001 0.00000 0.00025 0.00025 -2.87104 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.110788 0.001800 NO RMS Displacement 0.047814 0.001200 NO Predicted change in Energy=-3.560105D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565095 1.947606 -0.016291 2 6 0 0.970456 0.721269 0.495418 3 1 0 0.405807 2.041040 -1.074539 4 1 0 0.917317 2.850317 0.451479 5 1 0 1.368835 0.694028 1.494425 6 6 0 0.498101 -0.463492 -0.055307 7 1 0 0.799229 -1.399010 0.382737 8 1 0 0.334831 -0.513676 -1.115883 9 6 0 -1.384736 1.993262 0.511207 10 6 0 -1.857107 0.808508 -0.039512 11 1 0 -1.221457 2.043451 1.571778 12 1 0 -1.685870 2.928786 0.073176 13 1 0 -2.255487 0.835736 -1.038518 14 6 0 -1.451762 -0.417835 0.472205 15 1 0 -1.803979 -1.320540 0.004420 16 1 0 -1.292483 -0.511265 1.530457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 H 1.074239 2.127296 0.000000 4 H 1.075991 2.130165 1.801473 0.000000 5 H 2.121254 1.075854 3.056376 2.437455 0.000000 6 C 2.412344 1.389272 2.705555 3.378447 2.121249 7 H 3.378444 2.130164 3.756645 4.251524 2.437439 8 H 2.705556 2.127299 2.556036 3.756643 3.056373 9 C 2.020441 2.676780 2.392262 2.457145 3.199513 10 C 2.676780 2.879041 2.776904 3.479582 3.573901 11 H 2.392262 2.776905 3.106603 2.545674 2.921736 12 H 2.457145 3.479582 2.545673 2.631702 4.042934 13 H 3.199513 3.573902 2.921736 4.042934 4.423979 14 C 3.146689 2.676796 3.448049 4.036556 3.199522 15 H 4.036548 3.479591 4.165036 5.000137 4.042938 16 H 3.448054 2.776930 4.022990 4.165050 2.921753 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074242 1.801483 0.000000 9 C 3.146689 4.036548 3.448054 0.000000 10 C 2.676797 3.479591 2.776930 1.389269 0.000000 11 H 3.448050 4.165037 4.022991 1.074239 2.127297 12 H 4.036556 5.000137 4.165050 1.075991 2.130164 13 H 3.199523 4.042938 2.921755 2.121254 1.075854 14 C 2.020475 2.457167 2.392305 2.412344 1.389272 15 H 2.457167 2.631724 2.545705 3.378444 2.130164 16 H 2.392305 2.545705 3.106649 2.705557 2.127299 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 H 3.056376 2.437454 0.000000 14 C 2.705555 3.378447 2.121249 0.000000 15 H 3.756645 4.251523 2.437439 1.075991 0.000000 16 H 2.556037 3.756643 3.056374 1.074242 1.801483 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 -0.977045 -1.206172 -0.256759 2 6 0 -1.412486 -0.000003 0.277672 3 1 0 -0.822852 -1.278020 -1.317444 4 1 0 -1.300784 -2.125765 0.198542 5 1 0 -1.804267 0.000003 1.279654 6 6 0 -0.977064 1.206172 -0.256766 7 1 0 -1.300798 2.125759 0.198549 8 1 0 -0.822880 1.278016 -1.317455 9 6 0 0.977048 -1.206170 0.256759 10 6 0 1.412486 0.000000 -0.277672 11 1 0 0.822855 -1.278019 1.317444 12 1 0 1.300788 -2.125762 -0.198543 13 1 0 1.804268 0.000006 -1.279654 14 6 0 0.977061 1.206174 0.256766 15 1 0 1.300794 2.125761 -0.198549 16 1 0 0.822877 1.278019 1.317455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906956 4.0336929 2.4716527 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 231.7593575431 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322477 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000002345 0.000001893 -0.000001670 2 6 -0.000006481 -0.000006837 0.000004462 3 1 -0.000000735 -0.000001089 -0.000001274 4 1 -0.000000277 0.000000434 0.000001591 5 1 0.000000588 0.000000852 -0.000002673 6 6 0.000002449 0.000005573 0.000000950 7 1 -0.000000307 -0.000000842 0.000000431 8 1 -0.000002844 0.000000234 0.000001547 9 6 0.000002455 0.000001823 0.000001727 10 6 0.000006031 -0.000007094 -0.000004593 11 1 0.000000719 -0.000001197 0.000001205 12 1 0.000000287 0.000000532 -0.000001553 13 1 -0.000000469 0.000000742 0.000002733 14 6 -0.000002153 0.000005742 -0.000000796 15 1 0.000000272 -0.000000955 -0.000000481 16 1 0.000002810 0.000000189 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007094 RMS 0.000002772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005556 RMS 0.000001419 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06835 0.00000 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02025 0.02357 0.02397 0.03553 Eigenvalues --- 0.04525 0.06033 0.06089 0.06230 0.06547 Eigenvalues --- 0.07043 0.07046 0.07456 0.07723 0.07990 Eigenvalues --- 0.08000 0.08392 0.08619 0.09248 0.09925 Eigenvalues --- 0.11517 0.14749 0.15116 0.16972 0.17043 Eigenvalues --- 0.22075 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44278 0.45292 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58123 -0.57939 0.12740 0.12739 -0.11100 D4 D35 D3 R1 R10 1 -0.11071 -0.11063 -0.11044 -0.11023 -0.11020 RFO step: Lambda0=9.395961786D-11 Lambda=-1.20954007D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.199 Iteration 1 RMS(Cart)= 0.07732821 RMS(Int)= 0.00716597 Iteration 2 RMS(Cart)= 0.02028921 RMS(Int)= 0.00007040 Iteration 3 RMS(Cart)= 0.00015245 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.61677 0.00000 0.00000 -0.10597 -0.10597 -2.72274 Y9 3.76672 0.00000 0.00000 0.08409 0.08409 3.85081 Z9 0.96604 0.00000 0.00000 -0.26777 -0.26777 0.69827 R1 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62533 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R4 3.81808 -0.00001 0.00000 -0.00005 -0.00005 3.81803 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62534 -0.00001 0.00000 -0.00001 -0.00001 2.62533 R7 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81815 -0.00001 0.00000 -0.00013 -0.00013 3.81802 R10 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62533 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62534 -0.00001 0.00000 -0.00001 -0.00001 2.62533 R15 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A2 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07706 A3 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77763 A4 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A5 1.68316 0.00000 0.00000 -0.00003 -0.00003 1.68314 A6 1.75529 0.00000 0.00000 0.00001 0.00001 1.75530 A7 2.06283 0.00000 0.00000 0.00001 0.00001 2.06283 A8 2.10315 0.00000 0.00000 0.00001 0.00001 2.10316 A9 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A10 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 A11 2.07474 0.00000 0.00000 0.00001 0.00001 2.07476 A12 1.77762 0.00000 0.00000 0.00001 0.00001 1.77763 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75528 0.00000 0.00000 0.00001 0.00001 1.75529 A15 1.68318 0.00000 0.00000 -0.00003 -0.00003 1.68315 A16 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77763 A17 1.68316 0.00000 0.00000 -0.00003 -0.00003 1.68314 A18 1.75529 0.00000 0.00000 0.00001 0.00001 1.75530 A19 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A20 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07706 A21 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A22 2.06283 0.00000 0.00000 0.00001 0.00001 2.06283 A23 2.10315 0.00000 0.00000 0.00001 0.00001 2.10316 A24 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A25 1.77762 0.00000 0.00000 0.00001 0.00001 1.77763 A26 1.75528 0.00000 0.00000 0.00001 0.00001 1.75529 A27 1.68318 0.00000 0.00000 -0.00003 -0.00003 1.68315 A28 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07707 A29 2.07474 0.00000 0.00000 0.00001 0.00001 2.07476 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 2.87106 0.00000 0.00000 -0.00010 -0.00010 2.87096 D2 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62504 D3 0.31561 0.00000 0.00000 -0.00012 -0.00012 0.31549 D4 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D5 -1.59221 0.00000 0.00000 -0.00013 -0.00013 -1.59234 D6 1.19487 0.00000 0.00000 -0.00001 -0.00001 1.19485 D7 -0.95949 0.00000 0.00000 0.00002 0.00002 -0.95947 D8 1.15841 0.00000 0.00000 0.00003 0.00003 1.15844 D9 -3.10453 0.00000 0.00000 0.00004 0.00004 -3.10449 D10 1.15841 0.00000 0.00000 0.00003 0.00003 1.15844 D11 -3.00688 0.00000 0.00000 0.00003 0.00003 -3.00684 D12 -0.98663 0.00000 0.00000 0.00004 0.00004 -0.98659 D13 -3.10453 0.00000 0.00000 0.00004 0.00004 -3.10449 D14 -0.98663 0.00000 0.00000 0.00004 0.00004 -0.98659 D15 1.03361 0.00000 0.00000 0.00005 0.00005 1.03366 D16 -3.10266 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D17 0.62506 0.00000 0.00000 -0.00003 -0.00003 0.62503 D18 -1.19486 0.00000 0.00000 0.00000 0.00000 -1.19486 D19 -0.31558 0.00000 0.00000 0.00010 0.00010 -0.31548 D20 -2.87104 0.00000 0.00000 0.00008 0.00008 -2.87096 D21 1.59222 0.00000 0.00000 0.00011 0.00011 1.59233 D22 0.95949 0.00000 0.00000 0.00000 0.00000 0.95949 D23 3.10452 0.00000 0.00000 0.00000 0.00000 3.10451 D24 -1.15841 0.00000 0.00000 -0.00001 -0.00001 -1.15842 D25 3.10452 0.00000 0.00000 0.00000 0.00000 3.10451 D26 -1.03364 0.00000 0.00000 -0.00001 -0.00001 -1.03365 D27 0.98662 0.00000 0.00000 -0.00001 -0.00001 0.98661 D28 -1.15841 0.00000 0.00000 -0.00001 -0.00001 -1.15842 D29 0.98662 0.00000 0.00000 -0.00001 -0.00001 0.98661 D30 3.00688 0.00000 0.00000 -0.00002 -0.00002 3.00687 D31 -1.59221 0.00000 0.00000 -0.00013 -0.00013 -1.59234 D32 1.19487 0.00000 0.00000 -0.00001 -0.00001 1.19485 D33 2.87105 0.00000 0.00000 -0.00010 -0.00010 2.87096 D34 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62504 D35 0.31561 0.00000 0.00000 -0.00012 -0.00012 0.31549 D36 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D37 -1.19486 0.00000 0.00000 0.00000 0.00000 -1.19486 D38 -3.10266 0.00000 0.00000 -0.00001 -0.00001 -3.10267 D39 0.62506 0.00000 0.00000 -0.00003 -0.00003 0.62503 D40 1.59222 0.00000 0.00000 0.00011 0.00011 1.59233 D41 -0.31558 0.00000 0.00000 0.00010 0.00010 -0.31548 D42 -2.87104 0.00000 0.00000 0.00008 0.00008 -2.87096 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.363812 0.001800 NO RMS Displacement 0.093658 0.001200 NO Predicted change in Energy=-6.880490D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526863 1.986764 -0.086267 2 6 0 0.922789 0.787463 0.492504 3 1 0 0.404724 2.032784 -1.152549 4 1 0 0.855472 2.912030 0.353802 5 1 0 1.285562 0.807163 1.505152 6 6 0 0.479188 -0.424260 -0.022285 7 1 0 0.771446 -1.337153 0.466564 8 1 0 0.354208 -0.521881 -1.084753 9 6 0 -1.440812 2.037763 0.369511 10 6 0 -1.884406 0.826036 -0.145268 11 1 0 -1.315834 2.135398 1.431980 12 1 0 -1.733079 2.950650 -0.119345 13 1 0 -2.247178 0.806326 -1.157916 14 6 0 -1.488474 -0.373260 0.433512 15 1 0 -1.817073 -1.298534 -0.006550 16 1 0 -1.366333 -0.419268 1.499792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389264 0.000000 3 H 1.074241 2.127302 0.000000 4 H 1.075994 2.130154 1.801483 0.000000 5 H 2.121249 1.075848 3.056370 2.437427 0.000000 6 C 2.412343 1.389267 2.705570 3.378441 2.121251 7 H 3.378441 2.130158 3.756660 4.251510 2.437431 8 H 2.705565 2.127300 2.556064 3.756655 3.056368 9 C 2.020415 2.676749 2.392216 2.457135 3.199558 10 C 2.676749 2.878990 2.776864 3.479566 3.573925 11 H 2.392216 2.776865 3.106548 2.545624 2.921784 12 H 2.457135 3.479565 2.545622 2.631722 4.042984 13 H 3.199558 3.573924 2.921783 4.042984 4.424046 14 C 3.146659 2.676741 3.448020 4.036530 3.199544 15 H 4.036529 3.479551 4.165018 5.000120 4.042961 16 H 3.448008 2.776852 4.022949 4.165004 2.921764 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801483 0.000000 9 C 3.146659 4.036529 3.448008 0.000000 10 C 2.676741 3.479551 2.776852 1.389264 0.000000 11 H 3.448020 4.165018 4.022949 1.074241 2.127302 12 H 4.036529 5.000120 4.165004 1.075994 2.130154 13 H 3.199543 4.042961 2.921763 2.121249 1.075848 14 C 2.020407 2.457116 2.392215 2.412344 1.389267 15 H 2.457115 2.631683 2.545618 3.378442 2.130158 16 H 2.392215 2.545618 3.106552 2.705565 2.127300 11 12 13 14 15 11 H 0.000000 12 H 1.801483 0.000000 13 H 3.056370 2.437428 0.000000 14 C 2.705570 3.378441 2.121250 0.000000 15 H 3.756660 4.251511 2.437431 1.075994 0.000000 16 H 2.556064 3.756655 3.056368 1.074238 1.801483 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 -0.977033 -1.206172 -0.256762 2 6 0 -1.412464 0.000002 0.277653 3 1 0 -0.822805 -1.278039 -1.317442 4 1 0 -1.300796 -2.125752 0.198555 5 1 0 -1.804359 0.000008 1.279585 6 6 0 -0.977025 1.206172 -0.256772 7 1 0 -1.300776 2.125758 0.198539 8 1 0 -0.822794 1.278026 -1.317450 9 6 0 0.977032 -1.206173 0.256762 10 6 0 1.412464 0.000001 -0.277653 11 1 0 0.822804 -1.278040 1.317442 12 1 0 1.300793 -2.125753 -0.198555 13 1 0 1.804358 0.000006 -1.279585 14 6 0 0.977027 1.206171 0.256772 15 1 0 1.300778 2.125757 -0.198539 16 1 0 0.822796 1.278024 1.317450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907181 4.0338304 2.4716975 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 231.7610665618 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g_frozcoord2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000009 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322477 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000000799 0.000003472 -0.000003468 2 6 0.000008086 -0.000000641 -0.000001543 3 1 0.000001262 -0.000001039 0.000000492 4 1 -0.000000863 -0.000000449 -0.000000981 5 1 -0.000002980 0.000000120 0.000002723 6 6 -0.000001439 -0.000002525 0.000000143 7 1 0.000000427 0.000000391 -0.000001322 8 1 0.000001153 0.000000382 -0.000001457 9 6 -0.000000632 0.000003625 0.000003233 10 6 -0.000008133 -0.000000164 0.000001494 11 1 -0.000001271 -0.000001011 -0.000000413 12 1 0.000000787 -0.000000501 0.000001025 13 1 0.000002947 -0.000000102 -0.000002785 14 6 0.000001393 -0.000002580 0.000000043 15 1 -0.000000420 0.000000572 0.000001310 16 1 -0.000001116 0.000000450 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008133 RMS 0.000002311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004060 RMS 0.000001106 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06835 0.00000 0.00000 0.00000 0.00546 Eigenvalues --- 0.01483 0.02025 0.02357 0.02397 0.03553 Eigenvalues --- 0.04525 0.06033 0.06089 0.06230 0.06547 Eigenvalues --- 0.07043 0.07046 0.07456 0.07723 0.07990 Eigenvalues --- 0.08000 0.08392 0.08619 0.09248 0.09925 Eigenvalues --- 0.11517 0.14750 0.15117 0.16972 0.17043 Eigenvalues --- 0.22075 0.36484 0.36526 0.36680 0.36686 Eigenvalues --- 0.36694 0.36753 0.36839 0.36855 0.36875 Eigenvalues --- 0.37188 0.44278 0.45292 0.48854 0.50858 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R14 D36 1 0.58123 -0.57939 0.12740 0.12739 -0.11100 D4 D35 D3 R1 R10 1 -0.11071 -0.11063 -0.11044 -0.11023 -0.11020 RFO step: Lambda0=7.915335054D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.07917790 RMS(Int)= 0.00704234 Iteration 2 RMS(Cart)= 0.02051807 RMS(Int)= 0.00006913 Iteration 3 RMS(Cart)= 0.00014957 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X9 -2.72274 0.00000 0.00000 0.11352 0.11352 -2.60922 Y9 3.85081 0.00000 0.00000 -0.07767 -0.07767 3.77314 Z9 0.69827 0.00000 0.00000 0.26661 0.26661 0.96488 R1 2.62533 0.00000 0.00000 0.00000 0.00000 2.62533 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 3.81803 0.00000 0.00000 0.00001 0.00001 3.81804 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81802 0.00000 0.00000 0.00003 0.00003 3.81805 R10 2.62533 0.00000 0.00000 0.00000 0.00000 2.62533 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07475 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 1.77763 0.00000 0.00000 0.00000 0.00000 1.77762 A4 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A5 1.68314 0.00000 0.00000 0.00002 0.00002 1.68315 A6 1.75530 0.00000 0.00000 -0.00001 -0.00001 1.75529 A7 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A8 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10315 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A11 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07475 A12 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98652 A14 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A15 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A16 1.77763 0.00000 0.00000 0.00000 0.00000 1.77762 A17 1.68314 0.00000 0.00000 0.00002 0.00002 1.68315 A18 1.75530 0.00000 0.00000 -0.00001 -0.00001 1.75529 A19 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07475 A20 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A21 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A22 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A23 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10315 A24 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A25 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77762 A26 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A27 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A28 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A29 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07475 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98652 D1 2.87096 0.00000 0.00000 0.00007 0.00007 2.87103 D2 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D3 0.31549 0.00000 0.00000 0.00007 0.00007 0.31556 D4 3.10268 0.00000 0.00000 0.00001 0.00001 3.10269 D5 -1.59234 0.00000 0.00000 0.00008 0.00008 -1.59226 D6 1.19485 0.00000 0.00000 0.00002 0.00002 1.19487 D7 -0.95947 0.00000 0.00000 -0.00003 -0.00003 -0.95949 D8 1.15844 0.00000 0.00000 -0.00003 -0.00003 1.15841 D9 -3.10449 0.00000 0.00000 -0.00003 -0.00003 -3.10452 D10 1.15844 0.00000 0.00000 -0.00003 -0.00003 1.15841 D11 -3.00684 0.00000 0.00000 -0.00004 -0.00004 -3.00688 D12 -0.98659 0.00000 0.00000 -0.00004 -0.00004 -0.98663 D13 -3.10449 0.00000 0.00000 -0.00003 -0.00003 -3.10452 D14 -0.98659 0.00000 0.00000 -0.00004 -0.00004 -0.98663 D15 1.03366 0.00000 0.00000 -0.00004 -0.00004 1.03363 D16 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D17 0.62503 0.00000 0.00000 -0.00001 -0.00001 0.62503 D18 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19488 D19 -0.31548 0.00000 0.00000 -0.00006 -0.00006 -0.31555 D20 -2.87096 0.00000 0.00000 -0.00007 -0.00007 -2.87103 D21 1.59233 0.00000 0.00000 -0.00007 -0.00007 1.59225 D22 0.95949 0.00000 0.00000 0.00001 0.00001 0.95950 D23 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D24 -1.15842 0.00000 0.00000 0.00002 0.00002 -1.15839 D25 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D26 -1.03365 0.00000 0.00000 0.00002 0.00002 -1.03362 D27 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D28 -1.15842 0.00000 0.00000 0.00002 0.00002 -1.15839 D29 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D30 3.00687 0.00000 0.00000 0.00003 0.00003 3.00690 D31 -1.59234 0.00000 0.00000 0.00008 0.00008 -1.59226 D32 1.19485 0.00000 0.00000 0.00002 0.00002 1.19487 D33 2.87096 0.00000 0.00000 0.00007 0.00007 2.87103 D34 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D35 0.31549 0.00000 0.00000 0.00007 0.00007 0.31556 D36 3.10268 0.00000 0.00000 0.00001 0.00001 3.10269 D37 -1.19486 0.00000 0.00000 -0.00001 -0.00001 -1.19488 D38 -3.10267 0.00000 0.00000 0.00000 0.00000 -3.10268 D39 0.62503 0.00000 0.00000 -0.00001 -0.00001 0.62503 D40 1.59233 0.00000 0.00000 -0.00007 -0.00007 1.59225 D41 -0.31548 0.00000 0.00000 -0.00006 -0.00006 -0.31555 D42 -2.87096 0.00000 0.00000 -0.00006 -0.00006 -2.87103 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.360621 0.001800 NO RMS Displacement 0.093539 0.001200 NO Predicted change in Energy=-1.499934D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X9 R(9,-1) -1.4408 -DE/DX = 0.0 ! ! Y9 R(9,-2) 2.0378 -DE/DX = 0.0 ! ! Z9 R(9,-3) 0.3695 -DE/DX = 0.0 ! ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.076 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.875 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0069 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8507 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8186 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4366 -DE/DX = 0.0 ! ! A6 A(4,1,9) 100.5714 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.1915 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.5022 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1915 -DE/DX = 0.0 ! ! A10 A(2,6,7) 119.007 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.8748 -DE/DX = 0.0 ! ! A12 A(2,6,14) 101.8505 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5706 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4371 -DE/DX = 0.0 ! ! A16 A(1,9,10) 101.8506 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4366 -DE/DX = 0.0 ! ! A18 A(1,9,12) 100.5714 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.875 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0069 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8186 -DE/DX = 0.0 ! ! A22 A(9,10,13) 118.1915 -DE/DX = 0.0 ! ! A23 A(9,10,14) 120.5022 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1915 -DE/DX = 0.0 ! ! A25 A(6,14,10) 101.8505 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5706 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4371 -DE/DX = 0.0 ! ! A28 A(10,14,15) 119.0071 -DE/DX = 0.0 ! ! A29 A(10,14,16) 118.8748 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8188 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.4938 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8119 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.0762 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.7705 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -91.2344 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 68.4599 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -54.9733 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 66.3737 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8744 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 66.3737 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2793 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -56.5274 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8744 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -56.5274 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 59.2245 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7702 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.8118 -DE/DX = 0.0 ! ! D18 D(1,2,6,14) -68.4606 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) -18.0759 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) -164.494 -DE/DX = 0.0 ! ! D21 D(5,2,6,14) 91.2337 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) 54.9745 -DE/DX = 0.0 ! ! D23 D(2,6,14,15) 177.8755 -DE/DX = 0.0 ! ! D24 D(2,6,14,16) -66.3724 -DE/DX = 0.0 ! ! D25 D(7,6,14,10) 177.8755 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2235 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5286 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) -66.3724 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5286 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2807 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -91.2343 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 68.4599 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 164.4938 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -35.812 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 18.0762 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 177.7704 -DE/DX = 0.0 ! ! D37 D(9,10,14,6) -68.4606 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) -177.7702 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) 35.8117 -DE/DX = 0.0 ! ! D40 D(13,10,14,6) 91.2337 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) -18.0759 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) -164.494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526863 1.986764 -0.086267 2 6 0 0.922789 0.787463 0.492504 3 1 0 0.404724 2.032784 -1.152549 4 1 0 0.855472 2.912030 0.353802 5 1 0 1.285562 0.807163 1.505152 6 6 0 0.479188 -0.424260 -0.022285 7 1 0 0.771446 -1.337153 0.466564 8 1 0 0.354208 -0.521881 -1.084753 9 6 0 -1.440812 2.037763 0.369511 10 6 0 -1.884406 0.826036 -0.145268 11 1 0 -1.315834 2.135398 1.431980 12 1 0 -1.733079 2.950650 -0.119345 13 1 0 -2.247178 0.806326 -1.157916 14 6 0 -1.488474 -0.373260 0.433512 15 1 0 -1.817073 -1.298534 -0.006550 16 1 0 -1.366333 -0.419268 1.499792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389264 0.000000 3 H 1.074241 2.127302 0.000000 4 H 1.075994 2.130154 1.801483 0.000000 5 H 2.121249 1.075848 3.056370 2.437427 0.000000 6 C 2.412343 1.389267 2.705570 3.378441 2.121251 7 H 3.378441 2.130158 3.756660 4.251510 2.437431 8 H 2.705565 2.127300 2.556064 3.756655 3.056368 9 C 2.020415 2.676749 2.392216 2.457135 3.199558 10 C 2.676749 2.878990 2.776864 3.479566 3.573925 11 H 2.392216 2.776865 3.106548 2.545624 2.921784 12 H 2.457135 3.479565 2.545622 2.631722 4.042984 13 H 3.199558 3.573924 2.921783 4.042984 4.424046 14 C 3.146659 2.676741 3.448020 4.036530 3.199544 15 H 4.036529 3.479551 4.165018 5.000120 4.042961 16 H 3.448008 2.776852 4.022949 4.165004 2.921764 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801483 0.000000 9 C 3.146659 4.036529 3.448008 0.000000 10 C 2.676741 3.479551 2.776852 1.389264 0.000000 11 H 3.448020 4.165018 4.022949 1.074241 2.127302 12 H 4.036529 5.000120 4.165004 1.075994 2.130154 13 H 3.199543 4.042961 2.921763 2.121249 1.075848 14 C 2.020407 2.457116 2.392215 2.412344 1.389267 15 H 2.457115 2.631683 2.545618 3.378442 2.130158 16 H 2.392215 2.545618 3.106552 2.705565 2.127300 11 12 13 14 15 11 H 0.000000 12 H 1.801483 0.000000 13 H 3.056370 2.437428 0.000000 14 C 2.705570 3.378441 2.121250 0.000000 15 H 3.756660 4.251511 2.437431 1.075994 0.000000 16 H 2.556064 3.756655 3.056368 1.074238 1.801483 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 -0.977033 -1.206172 -0.256762 2 6 0 -1.412464 0.000002 0.277653 3 1 0 -0.822805 -1.278039 -1.317442 4 1 0 -1.300796 -2.125752 0.198555 5 1 0 -1.804359 0.000008 1.279585 6 6 0 -0.977025 1.206172 -0.256772 7 1 0 -1.300776 2.125758 0.198539 8 1 0 -0.822794 1.278026 -1.317450 9 6 0 0.977032 -1.206173 0.256762 10 6 0 1.412464 0.000001 -0.277653 11 1 0 0.822804 -1.278040 1.317442 12 1 0 1.300793 -2.125753 -0.198555 13 1 0 1.804358 0.000006 -1.279585 14 6 0 0.977027 1.206171 0.256772 15 1 0 1.300778 2.125757 -0.198539 16 1 0 0.822796 1.278024 1.317450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907181 4.0338304 2.4716975 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48854 1.61266 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77722 1.95843 2.00060 2.28241 2.30812 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373152 0.438451 0.397085 0.387643 -0.042376 -0.112853 2 C 0.438451 5.303771 -0.049728 -0.044483 0.407692 0.438447 3 H 0.397085 -0.049728 0.474390 -0.024076 0.002274 0.000555 4 H 0.387643 -0.044483 -0.024076 0.471760 -0.002378 0.003386 5 H -0.042376 0.407692 0.002274 -0.002378 0.468724 -0.042376 6 C -0.112853 0.438447 0.000555 0.003386 -0.042376 5.373155 7 H 0.003386 -0.044482 -0.000042 -0.000062 -0.002378 0.387643 8 H 0.000555 -0.049728 0.001855 -0.000042 0.002274 0.397085 9 C 0.093312 -0.055813 -0.021006 -0.010549 0.000217 -0.018449 10 C -0.055813 -0.052665 -0.006389 0.001084 0.000010 -0.055814 11 H -0.021006 -0.006389 0.000959 -0.000563 0.000398 0.000461 12 H -0.010549 0.001084 -0.000563 -0.000292 -0.000016 0.000187 13 H 0.000217 0.000010 0.000398 -0.000016 0.000004 0.000217 14 C -0.018449 -0.055814 0.000461 0.000187 0.000217 0.093316 15 H 0.000187 0.001084 -0.000011 0.000000 -0.000016 -0.010550 16 H 0.000461 -0.006389 -0.000005 -0.000011 0.000398 -0.021006 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093312 -0.055813 -0.021006 -0.010549 2 C -0.044482 -0.049728 -0.055813 -0.052665 -0.006389 0.001084 3 H -0.000042 0.001855 -0.021006 -0.006389 0.000959 -0.000563 4 H -0.000062 -0.000042 -0.010549 0.001084 -0.000563 -0.000292 5 H -0.002378 0.002274 0.000217 0.000010 0.000398 -0.000016 6 C 0.387643 0.397085 -0.018449 -0.055814 0.000461 0.000187 7 H 0.471759 -0.024076 0.000187 0.001084 -0.000011 0.000000 8 H -0.024076 0.474389 0.000461 -0.006389 -0.000005 -0.000011 9 C 0.000187 0.000461 5.373152 0.438451 0.397085 0.387643 10 C 0.001084 -0.006389 0.438451 5.303771 -0.049728 -0.044483 11 H -0.000011 -0.000005 0.397085 -0.049728 0.474390 -0.024076 12 H 0.000000 -0.000011 0.387643 -0.044483 -0.024076 0.471760 13 H -0.000016 0.000398 -0.042376 0.407692 0.002274 -0.002378 14 C -0.010550 -0.021006 -0.112852 0.438447 0.000555 0.003386 15 H -0.000292 -0.000563 0.003386 -0.044482 -0.000042 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049728 0.001855 -0.000042 13 14 15 16 1 C 0.000217 -0.018449 0.000187 0.000461 2 C 0.000010 -0.055814 0.001084 -0.006389 3 H 0.000398 0.000461 -0.000011 -0.000005 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093316 -0.010550 -0.021006 7 H -0.000016 -0.010550 -0.000292 -0.000563 8 H 0.000398 -0.021006 -0.000563 0.000959 9 C -0.042376 -0.112852 0.003386 0.000555 10 C 0.407692 0.438447 -0.044482 -0.049728 11 H 0.002274 0.000555 -0.000042 0.001855 12 H -0.002378 0.003386 -0.000062 -0.000042 13 H 0.468724 -0.042376 -0.002378 0.002274 14 C -0.042376 5.373155 0.387643 0.397085 15 H -0.002378 0.387643 0.471759 -0.024076 16 H 0.002274 0.397085 -0.024076 0.474389 Mulliken charges: 1 1 C -0.433402 2 C -0.225045 3 H 0.223844 4 H 0.218414 5 H 0.207334 6 C -0.433404 7 H 0.218415 8 H 0.223845 9 C -0.433402 10 C -0.225045 11 H 0.223844 12 H 0.218414 13 H 0.207334 14 C -0.433404 15 H 0.218415 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017711 6 C 0.008856 9 C 0.008855 10 C -0.017711 14 C 0.008856 Electronic spatial extent (au): = 569.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6420 ZZ= -36.8766 XY= 0.0000 XZ= -2.0257 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3224 ZZ= 2.0878 XY= 0.0000 XZ= -2.0257 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6311 YYYY= -308.2195 ZZZZ= -86.4961 XXXY= 0.0000 XXXZ= -13.2390 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6547 ZZZY= 0.0000 XXYY= -111.4798 XXZZ= -73.4613 YYZZ= -68.8248 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317610665618D+02 E-N=-1.001863036677D+03 KE= 2.312268191361D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RHF|3-21G|C6H10|AMS111|26-Nov-201 3|0||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity||Chair TS FrozCoord2||0,1|C,0.5268627086,1.9867636514,-0.0862665692|C,0.9227 887771,0.7874630859,0.4925041879|H,0.4047242382,2.0327844812,-1.152548 7822|H,0.8554724617,2.9120304152,0.3538017599|H,1.2855616093,0.8071626 872,1.5051522097|C,0.47918837,-0.4242597541,-0.0222850988|H,0.77144577 27,-1.3371532222,0.466563887|H,0.3542080256,-0.5218812645,-1.084752864 4|C,-1.4408122183,2.0377631088,0.3695108236|C,-1.8844059903,0.82603618 98,-0.1452683391|H,-1.3158341595,2.135398074,1.4319802627|H,-1.7330793 206,2.9506504883,-0.1193447651|H,-2.2471783688,0.8063263587,-1.1579162 444|C,-1.488473541,-0.3732602675,0.4335122082|H,-1.8170725285,-1.29853 36214,-0.0065495146|H,-1.3663330089,-0.4192676277,1.4997920171||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=6.763e-009|RMSF=2.31 1e-006|Dipole=0.,-0.0000082,0.0000002|Quadrupole=-4.1019907,2.4655979, 1.6363928,0.165469,1.3387286,-0.0485964|PG=C01 [X(C6H10)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 9 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:56:16 2013.