Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts _chair_berny_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.085 -0.67696 -1.54214 H -0.67543 -1.07033 -2.33894 C 0.37142 -1.46864 -0.46237 H 0.94578 -0.99942 0.3089 H 0.12545 -2.50725 -0.38701 C 0.30765 0.6804 -1.47607 H 0.04139 1.37774 -2.2427 H 0.91415 0.99793 -0.65374 C 0.085 0.67696 1.54214 H 0.67543 1.07033 2.33894 C -0.30765 -0.6804 1.47607 H -0.91415 -0.99793 0.65374 H -0.04139 -1.37774 2.2427 C -0.37142 1.46864 0.46237 H -0.12545 2.50725 0.38701 H -0.94578 0.99942 -0.3089 Add virtual bond connecting atoms C11 and H4 Dist= 3.29D+00. Add virtual bond connecting atoms H12 and C3 Dist= 3.34D+00. Add virtual bond connecting atoms H12 and H4 Dist= 3.57D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.34D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0669 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4146 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4146 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.7663 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.7422 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.8916 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.7422 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.7663 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0669 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4146 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4146 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.8405 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.8405 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.3189 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.5544 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.5224 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 95.6438 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(5,3,12) 92.6855 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 100.1962 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.5224 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.5544 calculate D2E/DX2 analytically ! ! A12 A(1,6,16) 90.4185 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 100.465 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 80.7112 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 98.7516 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 122.8405 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 122.8405 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 114.3189 calculate D2E/DX2 analytically ! ! A20 A(4,11,9) 90.4185 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 100.465 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.5544 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.5224 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A25 A(3,12,11) 98.7516 calculate D2E/DX2 analytically ! ! A26 A(8,14,9) 95.6438 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 92.6855 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 79.5344 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 121.5224 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 118.5544 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(6,16,14) 100.1962 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -178.9797 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -1.1879 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -97.8402 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 1.0203 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 178.8121 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 82.1598 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -1.1879 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -178.9797 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 101.378 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 178.8121 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 1.0203 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,16) -78.622 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,11) 96.119 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,11) -81.7099 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,11) -126.7499 calculate D2E/DX2 analytically ! ! D16 D(5,3,12,11) 111.2048 calculate D2E/DX2 analytically ! ! D17 D(3,4,11,9) -127.7226 calculate D2E/DX2 analytically ! ! D18 D(3,4,11,13) 110.0665 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,14) -90.6915 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) 91.4796 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) -5.3133 calculate D2E/DX2 analytically ! ! D22 D(1,6,16,14) 127.7226 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) -110.0665 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) 8.8305 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,9) 126.7499 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) -111.2048 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) 8.7031 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,4) -101.378 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 178.9797 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 1.1879 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,4) 78.622 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -1.0203 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) -178.8121 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,8) 97.8402 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 1.1879 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 178.9797 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,8) -82.1598 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) -178.8121 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) -1.0203 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,3) 90.6915 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,3) -91.4796 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) -5.355 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,6) -96.119 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) 81.7099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.085000 -0.676964 -1.542140 2 1 0 -0.675430 -1.070335 -2.338940 3 6 0 0.371425 -1.468637 -0.462372 4 1 0 0.945779 -0.999424 0.308897 5 1 0 0.125448 -2.507250 -0.387011 6 6 0 0.307645 0.680398 -1.476066 7 1 0 0.041390 1.377738 -2.242698 8 1 0 0.914151 0.997927 -0.653736 9 6 0 0.085000 0.676964 1.542140 10 1 0 0.675430 1.070335 2.338940 11 6 0 -0.307645 -0.680398 1.476066 12 1 0 -0.914151 -0.997927 0.653736 13 1 0 -0.041390 -1.377738 2.242698 14 6 0 -0.371425 1.468637 0.462372 15 1 0 -0.125448 2.507250 0.387011 16 1 0 -0.945779 0.999424 -0.308897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066882 0.000000 3 C 1.414556 2.185419 0.000000 4 H 2.143087 3.105541 1.070000 0.000000 5 H 2.174525 2.552676 1.070000 1.852234 0.000000 6 C 1.414556 2.185419 2.376972 2.532806 3.373475 7 H 2.174525 2.552676 3.373475 3.602701 4.306248 8 H 2.143087 3.105541 2.532806 2.217446 3.602701 9 C 3.372656 4.323666 2.950206 2.252133 3.723235 10 H 4.323666 5.318820 3.792908 2.911711 4.531269 11 C 3.026409 3.852478 2.200000 1.742164 2.644997 12 H 2.369046 3.003055 1.766344 1.891627 2.107599 13 H 3.849414 4.635505 2.737898 2.203908 2.866880 14 C 2.950206 3.792908 3.167737 2.801768 4.095853 15 H 3.723235 4.531269 4.095853 3.667477 5.080085 16 H 2.252133 2.911711 2.801768 2.820470 3.667477 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 3.026409 3.849414 2.369046 0.000000 10 H 3.852478 4.635505 3.003055 1.066882 0.000000 11 C 3.308388 4.264617 2.974158 1.414556 2.185419 12 H 2.974158 3.866028 3.005927 2.143087 3.105541 13 H 4.264617 5.264816 3.866028 2.174525 2.552676 14 C 2.200000 2.737898 1.766344 1.414556 2.185419 15 H 2.644997 2.866880 2.107599 2.174525 2.552676 16 H 1.742164 2.203908 1.891627 2.143087 3.105541 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.376972 2.532806 3.373475 0.000000 15 H 3.373475 3.602701 4.306248 1.070000 0.000000 16 H 2.532806 2.217446 3.602701 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085000 -0.676964 -1.542140 2 1 0 -0.675430 -1.070335 -2.338940 3 6 0 0.371425 -1.468637 -0.462372 4 1 0 0.945779 -0.999424 0.308897 5 1 0 0.125448 -2.507250 -0.387011 6 6 0 0.307645 0.680398 -1.476066 7 1 0 0.041390 1.377738 -2.242698 8 1 0 0.914151 0.997927 -0.653736 9 6 0 0.085000 0.676964 1.542140 10 1 0 0.675430 1.070335 2.338940 11 6 0 -0.307645 -0.680398 1.476066 12 1 0 -0.914151 -0.997927 0.653736 13 1 0 -0.041390 -1.377738 2.242698 14 6 0 -0.371425 1.468637 0.462372 15 1 0 -0.125448 2.507250 0.387011 16 1 0 -0.945779 0.999424 -0.308897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0354339 3.3078103 2.1534017 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5204654274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.427737848 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0079 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-01 2.16D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.94D-02 6.71D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.86D-04 3.39D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.45D-06 2.18D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-08 2.19D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.71D-11 7.16D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.97D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18457 -10.18457 -10.18308 -10.18308 -10.18013 Alpha occ. eigenvalues -- -10.18012 -0.82011 -0.76220 -0.71392 -0.62743 Alpha occ. eigenvalues -- -0.59289 -0.53549 -0.49117 -0.46934 -0.44081 Alpha occ. eigenvalues -- -0.42054 -0.40041 -0.38862 -0.38267 -0.35981 Alpha occ. eigenvalues -- -0.29084 -0.23459 -0.16907 Alpha virt. eigenvalues -- -0.03376 0.01128 0.09839 0.11630 0.13467 Alpha virt. eigenvalues -- 0.15277 0.15390 0.16261 0.17960 0.18426 Alpha virt. eigenvalues -- 0.21018 0.22261 0.22381 0.28933 0.31900 Alpha virt. eigenvalues -- 0.33138 0.37325 0.49579 0.51267 0.53617 Alpha virt. eigenvalues -- 0.54113 0.57374 0.59605 0.60240 0.61794 Alpha virt. eigenvalues -- 0.63252 0.63780 0.71531 0.72011 0.73309 Alpha virt. eigenvalues -- 0.77490 0.79668 0.84677 0.86416 0.87713 Alpha virt. eigenvalues -- 0.88908 0.90731 0.91761 0.93551 0.94162 Alpha virt. eigenvalues -- 0.95659 0.98960 1.01427 1.03455 1.07676 Alpha virt. eigenvalues -- 1.14104 1.19161 1.22251 1.28440 1.31889 Alpha virt. eigenvalues -- 1.39930 1.40453 1.48983 1.50198 1.50835 Alpha virt. eigenvalues -- 1.67506 1.68428 1.86573 1.87917 1.93701 Alpha virt. eigenvalues -- 1.95187 1.95839 1.97363 2.04663 2.06057 Alpha virt. eigenvalues -- 2.17630 2.18947 2.20700 2.24388 2.28352 Alpha virt. eigenvalues -- 2.28744 2.30756 2.33101 2.40653 2.45962 Alpha virt. eigenvalues -- 2.54237 2.58889 2.77126 2.78340 2.84120 Alpha virt. eigenvalues -- 2.86173 4.14830 4.18880 4.20301 4.34578 Alpha virt. eigenvalues -- 4.41309 4.44149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784982 0.380355 0.537585 -0.033831 -0.032157 0.535506 2 H 0.380355 0.584828 -0.048395 0.004383 -0.004314 -0.048448 3 C 0.537585 -0.048395 5.315367 0.376837 0.363793 -0.048964 4 H -0.033831 0.004383 0.376837 0.518225 -0.034121 -0.008832 5 H -0.032157 -0.004314 0.363793 -0.034121 0.551906 0.005022 6 C 0.535506 -0.048448 -0.048964 -0.008832 0.005022 5.310929 7 H -0.032317 -0.004262 0.005004 0.000241 -0.000213 0.363375 8 H -0.032935 0.004321 -0.009139 0.005193 0.000224 0.376082 9 C -0.002192 -0.000193 -0.026583 -0.010094 0.001490 -0.021579 10 H -0.000193 0.000001 0.000075 -0.000415 -0.000031 -0.000030 11 C -0.021579 -0.000030 -0.010910 -0.011248 -0.003485 -0.013953 12 H -0.008944 -0.000435 -0.007268 -0.032031 -0.000209 -0.000553 13 H 0.001192 -0.000015 -0.002203 0.001186 -0.000951 0.000178 14 C -0.026583 0.000075 -0.020754 -0.000091 0.000335 -0.010910 15 H 0.001490 -0.000031 0.000335 -0.000192 0.000001 -0.003485 16 H -0.010094 -0.000415 -0.000091 -0.000207 -0.000192 -0.011248 7 8 9 10 11 12 1 C -0.032317 -0.032935 -0.002192 -0.000193 -0.021579 -0.008944 2 H -0.004262 0.004321 -0.000193 0.000001 -0.000030 -0.000435 3 C 0.005004 -0.009139 -0.026583 0.000075 -0.010910 -0.007268 4 H 0.000241 0.005193 -0.010094 -0.000415 -0.011248 -0.032031 5 H -0.000213 0.000224 0.001490 -0.000031 -0.003485 -0.000209 6 C 0.363375 0.376082 -0.021579 -0.000030 -0.013953 -0.000553 7 H 0.548489 -0.033692 0.001192 -0.000015 0.000178 -0.000103 8 H -0.033692 0.515933 -0.008944 -0.000435 -0.000553 0.000057 9 C 0.001192 -0.008944 4.784982 0.380355 0.535506 -0.032935 10 H -0.000015 -0.000435 0.380355 0.584828 -0.048448 0.004321 11 C 0.000178 -0.000553 0.535506 -0.048448 5.310929 0.376082 12 H -0.000103 0.000057 -0.032935 0.004321 0.376082 0.515933 13 H 0.000002 -0.000103 -0.032317 -0.004262 0.363375 -0.033692 14 C -0.002203 -0.007268 0.537585 -0.048395 -0.048964 -0.009139 15 H -0.000951 -0.000209 -0.032157 -0.004314 0.005022 0.000224 16 H 0.001186 -0.032031 -0.033831 0.004383 -0.008832 0.005193 13 14 15 16 1 C 0.001192 -0.026583 0.001490 -0.010094 2 H -0.000015 0.000075 -0.000031 -0.000415 3 C -0.002203 -0.020754 0.000335 -0.000091 4 H 0.001186 -0.000091 -0.000192 -0.000207 5 H -0.000951 0.000335 0.000001 -0.000192 6 C 0.000178 -0.010910 -0.003485 -0.011248 7 H 0.000002 -0.002203 -0.000951 0.001186 8 H -0.000103 -0.007268 -0.000209 -0.032031 9 C -0.032317 0.537585 -0.032157 -0.033831 10 H -0.004262 -0.048395 -0.004314 0.004383 11 C 0.363375 -0.048964 0.005022 -0.008832 12 H -0.033692 -0.009139 0.000224 0.005193 13 H 0.548489 0.005004 -0.000213 0.000241 14 C 0.005004 5.315367 0.363793 0.376837 15 H -0.000213 0.363793 0.551906 -0.034121 16 H 0.000241 0.376837 -0.034121 0.518225 Mulliken charges: 1 1 C -0.040284 2 H 0.132575 3 C -0.424689 4 H 0.224998 5 H 0.152903 6 C -0.423091 7 H 0.154090 8 H 0.223499 9 C -0.040284 10 H 0.132575 11 C -0.423091 12 H 0.223499 13 H 0.154090 14 C -0.424689 15 H 0.152903 16 H 0.224998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092291 3 C -0.046789 6 C -0.045502 9 C 0.092291 11 C -0.045502 14 C -0.046789 APT charges: 1 1 C -0.482440 2 H 0.543203 3 C -0.807939 4 H 0.234233 5 H 0.532459 6 C -0.818163 7 H 0.561357 8 H 0.237289 9 C -0.482440 10 H 0.543203 11 C -0.818163 12 H 0.237289 13 H 0.561357 14 C -0.807939 15 H 0.532459 16 H 0.234233 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060764 3 C -0.041247 6 C -0.019517 9 C 0.060764 11 C -0.019517 14 C -0.041247 Electronic spatial extent (au): = 608.8376 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= -41.4634 YY= -35.9826 ZZ= -37.9485 XY= 2.1509 XZ= 4.4978 YZ= -1.3208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9985 YY= 2.4822 ZZ= 0.5163 XY= 2.1509 XZ= 4.4978 YZ= -1.3208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.1826 YYYY= -308.4899 ZZZZ= -414.4811 XXXY= 10.5132 XXXZ= 17.2681 YYYX= 14.1271 YYYZ= -20.8307 ZZZX= 31.2996 ZZZY= -23.1899 XXYY= -73.6936 XXZZ= -91.6155 YYZZ= -120.3468 XXYZ= -6.9227 YYXZ= 9.6341 ZZXY= 6.7199 N-N= 2.275204654274D+02 E-N=-9.969852691628D+02 KE= 2.325879316283D+02 Symmetry AG KE= 1.149324137820D+02 Symmetry AU KE= 1.176555178463D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.598 -6.521 152.359 -12.505 9.254 187.247 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.041924428 0.015175004 0.034055704 2 1 -0.010518261 -0.004097299 -0.008214461 3 6 0.005622637 -0.000016687 -0.044827473 4 1 0.033296054 -0.014551004 -0.015556825 5 1 -0.001090327 -0.011144928 0.004103259 6 6 0.009903127 -0.036473513 -0.026590221 7 1 -0.005345328 0.011818688 -0.003333453 8 1 0.031255946 -0.001071684 -0.020193821 9 6 -0.041924428 -0.015175004 -0.034055704 10 1 0.010518261 0.004097299 0.008214461 11 6 -0.009903127 0.036473513 0.026590221 12 1 -0.031255946 0.001071684 0.020193821 13 1 0.005345328 -0.011818688 0.003333453 14 6 -0.005622637 0.000016687 0.044827473 15 1 0.001090327 0.011144928 -0.004103259 16 1 -0.033296054 0.014551004 0.015556825 ------------------------------------------------------------------- Cartesian Forces: Max 0.044827473 RMS 0.021202419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034323819 RMS 0.008865954 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01507 0.00705 0.00785 0.00938 0.01071 Eigenvalues --- 0.01277 0.01335 0.01480 0.01844 0.01888 Eigenvalues --- 0.02266 0.02391 0.02686 0.03067 0.03303 Eigenvalues --- 0.03681 0.04431 0.04752 0.05947 0.06498 Eigenvalues --- 0.07096 0.07379 0.08093 0.08741 0.11297 Eigenvalues --- 0.11563 0.13796 0.17101 0.27209 0.30756 Eigenvalues --- 0.33148 0.34078 0.37683 0.38175 0.38970 Eigenvalues --- 0.40032 0.40052 0.40090 0.40141 0.40486 Eigenvalues --- 0.40999 0.47288 Eigenvectors required to have negative eigenvalues: R8 A32 A9 A16 A25 1 0.33526 0.24494 -0.24206 0.24063 -0.23899 A15 A28 D40 D19 D15 1 -0.23691 -0.23383 0.15659 0.14679 -0.13745 RFO step: Lambda0=5.136415323D-04 Lambda=-5.63428809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02448030 RMS(Int)= 0.00036108 Iteration 2 RMS(Cart)= 0.00029105 RMS(Int)= 0.00016751 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016751 ClnCor: largest displacement from symmetrization is 5.08D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01612 0.01347 0.00000 0.01423 0.01423 2.03034 R2 2.67312 -0.01423 0.00000 -0.01145 -0.01138 2.66174 R3 2.67312 -0.01008 0.00000 -0.02159 -0.02167 2.65145 R4 2.02201 0.00091 0.00000 -0.00149 -0.00143 2.02058 R5 2.02201 0.01136 0.00000 0.00993 0.00993 2.03194 R6 3.33791 0.02768 0.00000 0.10680 0.11490 3.45281 R7 3.29221 0.02780 0.00000 0.10731 0.13525 3.42746 R8 3.57466 0.01593 0.00000 0.12609 0.12518 3.69984 R9 2.02201 0.01142 0.00000 0.01037 0.01037 2.03237 R10 2.02201 0.00663 0.00000 0.00391 0.00375 2.02576 R11 3.29221 0.03428 0.00000 0.14538 0.13525 3.42746 R12 3.33791 0.03432 0.00000 0.14443 0.11490 3.45281 R13 2.01612 0.01347 0.00000 0.01421 0.01423 2.03034 R14 2.67312 -0.01077 0.00000 -0.01007 -0.02167 2.65145 R15 2.67312 -0.01348 0.00000 -0.02318 -0.01138 2.66174 R16 2.02201 0.00267 0.00000 -0.00103 0.00375 2.02576 R17 2.02201 0.01142 0.00000 0.01013 0.01037 2.03237 R18 2.02201 0.01136 0.00000 0.01022 0.00993 2.03194 R19 2.02201 0.00485 0.00000 0.00305 -0.00143 2.02058 A1 2.14397 -0.00719 0.00000 -0.01874 -0.01877 2.12520 A2 2.14397 -0.00735 0.00000 -0.01526 -0.01529 2.12868 A3 1.99524 0.01454 0.00000 0.03400 0.03401 2.02925 A4 2.06916 -0.00576 0.00000 -0.00315 -0.00284 2.06633 A5 2.12097 0.00820 0.00000 0.01342 0.01330 2.13426 A6 1.66930 0.00138 0.00000 -0.00058 0.00402 1.67332 A7 2.09241 -0.00250 0.00000 -0.00982 -0.01009 2.08232 A8 1.61767 -0.00025 0.00000 -0.00974 -0.00997 1.60770 A9 1.74875 0.00518 0.00000 -0.01828 -0.01318 1.73557 A10 2.12097 0.00669 0.00000 0.01297 0.01305 2.13402 A11 2.06916 -0.00424 0.00000 -0.00606 -0.00601 2.06316 A12 1.57810 0.00250 0.00000 0.00872 0.00568 1.58378 A13 2.09241 -0.00244 0.00000 -0.00658 -0.00675 2.08567 A14 1.75345 -0.00497 0.00000 -0.02008 -0.02172 1.73173 A15 1.40868 0.00122 0.00000 0.00087 0.00577 1.41444 A16 1.72354 -0.00140 0.00000 0.00153 -0.00375 1.71979 A17 2.14397 -0.00735 0.00000 -0.01897 -0.01529 2.12868 A18 2.14397 -0.00718 0.00000 -0.01311 -0.01877 2.12520 A19 1.99524 0.01452 0.00000 0.03208 0.03401 2.02925 A20 1.57810 0.00554 0.00000 0.01518 0.00568 1.58378 A21 1.75345 -0.00466 0.00000 -0.03128 -0.02172 1.73173 A22 2.06916 -0.00411 0.00000 -0.00045 -0.00601 2.06316 A23 2.12097 0.00742 0.00000 0.01274 0.01305 2.13402 A24 2.09241 -0.00322 0.00000 -0.01248 -0.00675 2.08567 A25 1.72354 0.00451 0.00000 -0.01779 -0.00375 1.71979 A26 1.66930 -0.00159 0.00000 -0.00310 0.00402 1.67332 A27 1.61767 -0.00060 0.00000 -0.00622 -0.00997 1.60770 A28 1.38814 0.00162 0.00000 0.00141 0.01592 1.40406 A29 2.12097 0.00755 0.00000 0.01488 0.01330 2.13426 A30 2.06916 -0.00633 0.00000 -0.01042 -0.00284 2.06633 A31 2.09241 -0.00120 0.00000 -0.00469 -0.01009 2.08232 A32 1.74875 -0.00080 0.00000 0.00122 -0.01318 1.73557 D1 -3.12378 0.00259 0.00000 -0.00650 -0.00636 -3.13014 D2 -0.02073 0.00065 0.00000 0.00679 0.00682 -0.01391 D3 -1.70763 -0.00132 0.00000 0.01640 0.01384 -1.69380 D4 0.01781 -0.00080 0.00000 -0.01767 -0.01755 0.00026 D5 3.12086 -0.00274 0.00000 -0.00439 -0.00437 3.11649 D6 1.43396 -0.00471 0.00000 0.00523 0.00264 1.43660 D7 -0.02073 -0.00026 0.00000 0.00329 0.00329 -0.01744 D8 -3.12378 -0.00044 0.00000 -0.00672 -0.00680 -3.13058 D9 1.76938 -0.00360 0.00000 -0.01308 -0.01699 1.75239 D10 3.12086 0.00313 0.00000 0.01446 0.01451 3.13537 D11 0.01781 0.00295 0.00000 0.00445 0.00442 0.02223 D12 -1.37221 -0.00021 0.00000 -0.00191 -0.00577 -1.37798 D13 1.67759 -0.00379 0.00000 -0.00646 -0.00513 1.67247 D14 -1.42611 -0.00212 0.00000 -0.02005 -0.01843 -1.44454 D15 -2.21220 0.01197 0.00000 0.02613 0.02881 -2.18339 D16 1.94089 0.00356 0.00000 0.01405 0.01636 1.95725 D17 -2.22918 0.01075 0.00000 0.02866 0.03440 -2.19478 D18 1.92102 0.00249 0.00000 0.01613 0.02252 1.94354 D19 -1.58287 -0.00198 0.00000 0.00660 0.00761 -1.57525 D20 1.59662 -0.00236 0.00000 -0.00368 -0.00264 1.59398 D21 -0.09274 0.00248 0.00000 0.01844 0.01858 -0.07416 D22 2.22918 -0.00777 0.00000 -0.03213 -0.03440 2.19478 D23 -1.92102 -0.00098 0.00000 -0.01941 -0.02252 -1.94354 D24 0.15412 -0.00290 0.00000 -0.02431 -0.02685 0.12727 D25 2.21220 -0.00903 0.00000 -0.03393 -0.02881 2.18339 D26 -1.94089 -0.00167 0.00000 -0.02014 -0.01636 -1.95725 D27 0.15190 -0.00286 0.00000 -0.02383 -0.02567 0.12623 D28 -1.76938 0.00159 0.00000 0.02936 0.01699 -1.75239 D29 3.12378 0.00328 0.00000 -0.00235 0.00680 3.13058 D30 0.02073 0.00065 0.00000 0.00379 -0.00329 0.01744 D31 1.37221 -0.00179 0.00000 0.01580 0.00577 1.37798 D32 -0.01781 -0.00009 0.00000 -0.01591 -0.00442 -0.02223 D33 -3.12086 -0.00273 0.00000 -0.00977 -0.01451 -3.13537 D34 1.70763 -0.00068 0.00000 -0.00374 -0.01384 1.69380 D35 0.02073 -0.00026 0.00000 0.00303 -0.00682 0.01391 D36 3.12378 0.00022 0.00000 -0.00396 0.00636 3.13014 D37 -1.43396 0.00270 0.00000 0.00982 -0.00264 -1.43660 D38 -3.12086 0.00311 0.00000 0.01660 0.00437 -3.11649 D39 -0.01781 0.00359 0.00000 0.00961 0.01755 -0.00026 D40 1.58287 0.00046 0.00000 0.01185 -0.00761 1.57525 D41 -1.59662 0.00330 0.00000 0.00638 0.00264 -1.59398 D42 -0.09346 0.00242 0.00000 0.01855 0.01880 -0.07466 D43 -1.67759 0.00224 0.00000 0.01951 0.00513 -1.67247 D44 1.42611 0.00292 0.00000 0.01308 0.01843 1.44454 Item Value Threshold Converged? Maximum Force 0.034324 0.000450 NO RMS Force 0.008866 0.000300 NO Maximum Displacement 0.069204 0.001800 NO RMS Displacement 0.023960 0.001200 NO Predicted change in Energy=-2.110604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062639 -0.678416 -1.540964 2 1 0 -0.671597 -1.074281 -2.332683 3 6 0 0.382654 -1.483690 -0.474563 4 1 0 0.977421 -1.031320 0.290225 5 1 0 0.125793 -2.524770 -0.394887 6 6 0 0.321887 0.670423 -1.503150 7 1 0 0.040366 1.369498 -2.270424 8 1 0 0.938852 0.998867 -0.690357 9 6 0 0.062639 0.678416 1.540964 10 1 0 0.671597 1.074281 2.332683 11 6 0 -0.321887 -0.670423 1.503150 12 1 0 -0.938852 -0.998867 0.690357 13 1 0 -0.040366 -1.369498 2.270424 14 6 0 -0.382654 1.483690 0.474563 15 1 0 -0.125793 2.524770 0.394887 16 1 0 -0.977421 1.031320 -0.290225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074411 0.000000 3 C 1.408532 2.175241 0.000000 4 H 2.135303 3.098508 1.069246 0.000000 5 H 2.181289 2.548490 1.075255 1.850687 0.000000 6 C 1.403088 2.172356 2.387862 2.557703 3.387619 7 H 2.176390 2.546139 3.388651 3.633032 4.323223 8 H 2.130680 3.096567 2.553236 2.254925 3.628276 9 C 3.369713 4.314648 2.973123 2.307459 3.743248 10 H 4.314648 5.309062 3.808849 2.949359 4.548705 11 C 3.055143 3.872856 2.251473 1.813735 2.691016 12 H 2.418518 3.035767 1.827148 1.957872 2.153974 13 H 3.873599 4.655556 2.779737 2.251986 2.909665 14 C 2.973123 3.808849 3.208096 2.865145 4.133064 15 H 3.743248 4.548705 4.133064 3.724757 5.117118 16 H 2.307459 2.949359 2.865145 2.900484 3.724757 6 7 8 9 10 6 C 0.000000 7 H 1.075486 0.000000 8 H 1.071986 1.855063 0.000000 9 C 3.055143 3.873599 2.418518 0.000000 10 H 3.872856 4.655556 3.035767 1.074411 0.000000 11 C 3.354124 4.304923 3.031083 1.403088 2.172356 12 H 3.031083 3.915896 3.069705 2.130680 3.096567 13 H 4.304923 5.303576 3.915896 2.176390 2.546139 14 C 2.251473 2.779737 1.827148 1.408532 2.175241 15 H 2.691016 2.909665 2.153974 2.181289 2.548490 16 H 1.813735 2.251986 1.957872 2.135303 3.098508 11 12 13 14 15 11 C 0.000000 12 H 1.071986 0.000000 13 H 1.075486 1.855063 0.000000 14 C 2.387862 2.553236 3.388651 0.000000 15 H 3.387619 3.628276 4.323223 1.075255 0.000000 16 H 2.557703 2.254925 3.633032 1.069246 1.850687 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062639 -0.678416 -1.540964 2 1 0 -0.671597 -1.074281 -2.332683 3 6 0 0.382654 -1.483690 -0.474563 4 1 0 0.977421 -1.031320 0.290225 5 1 0 0.125793 -2.524770 -0.394887 6 6 0 0.321887 0.670423 -1.503150 7 1 0 0.040366 1.369498 -2.270424 8 1 0 0.938852 0.998867 -0.690357 9 6 0 0.062639 0.678416 1.540964 10 1 0 0.671597 1.074281 2.332683 11 6 0 -0.321887 -0.670423 1.503150 12 1 0 -0.938852 -0.998867 0.690357 13 1 0 -0.040366 -1.369498 2.270424 14 6 0 -0.382654 1.483690 0.474563 15 1 0 -0.125793 2.524770 0.394887 16 1 0 -0.977421 1.031320 -0.290225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9815203 3.2416305 2.1187192 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2024398946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001530 0.002647 -0.000755 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.448904471 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.030194702 0.006154517 0.023095009 2 1 -0.007589172 -0.002387873 -0.004760353 3 6 0.005169669 0.000062546 -0.034535820 4 1 0.029365485 -0.012888775 -0.012665156 5 1 -0.000810068 -0.007061175 0.002372369 6 6 0.010329651 -0.024937511 -0.018333987 7 1 -0.004233538 0.007793960 -0.001361831 8 1 0.026922186 -0.000326510 -0.018557006 9 6 -0.030194702 -0.006154517 -0.023095009 10 1 0.007589172 0.002387873 0.004760353 11 6 -0.010329651 0.024937511 0.018333987 12 1 -0.026922186 0.000326510 0.018557006 13 1 0.004233538 -0.007793960 0.001361831 14 6 -0.005169669 -0.000062546 0.034535820 15 1 0.000810068 0.007061175 -0.002372369 16 1 -0.029365485 0.012888775 0.012665156 ------------------------------------------------------------------- Cartesian Forces: Max 0.034535820 RMS 0.016134724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028589127 RMS 0.006894643 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 --- -0.01504 0.00706 0.00787 0.00938 0.01072 Eigenvalues --- 0.01277 0.01331 0.01479 0.01843 0.01888 Eigenvalues --- 0.02266 0.02382 0.02681 0.03061 0.03294 Eigenvalues --- 0.03681 0.04429 0.04751 0.05879 0.06406 Eigenvalues --- 0.07095 0.07376 0.08083 0.08739 0.11295 Eigenvalues --- 0.11562 0.13794 0.17093 0.27206 0.30746 Eigenvalues --- 0.33138 0.34071 0.37639 0.38174 0.38968 Eigenvalues --- 0.40032 0.40053 0.40090 0.40140 0.40482 Eigenvalues --- 0.40998 0.47240 Eigenvectors required to have negative eigenvalues: R8 A32 A16 A9 A15 1 -0.33374 -0.24316 -0.23944 0.23759 0.23621 A25 A28 D40 D19 D15 1 0.23594 0.23477 -0.15576 -0.14645 0.14030 RFO step: Lambda0=4.035999953D-04 Lambda=-4.39696996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02373108 RMS(Int)= 0.00034618 Iteration 2 RMS(Cart)= 0.00028401 RMS(Int)= 0.00016082 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016082 ClnCor: largest displacement from symmetrization is 4.56D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03034 0.00869 0.00000 0.01006 0.01006 2.04040 R2 2.66174 -0.01144 0.00000 -0.00926 -0.00922 2.65252 R3 2.65145 -0.00371 0.00000 -0.01356 -0.01362 2.63783 R4 2.02058 0.00068 0.00000 -0.00120 -0.00114 2.01944 R5 2.03194 0.00720 0.00000 0.00666 0.00666 2.03860 R6 3.45281 0.02256 0.00000 0.10545 0.11544 3.56825 R7 3.42746 0.02247 0.00000 0.10454 0.13070 3.55816 R8 3.69984 0.01440 0.00000 0.13862 0.14102 3.84086 R9 2.03237 0.00715 0.00000 0.00687 0.00687 2.03924 R10 2.02576 0.00448 0.00000 0.00106 0.00092 2.02668 R11 3.42746 0.02845 0.00000 0.14284 0.13070 3.55816 R12 3.45281 0.02859 0.00000 0.14304 0.11544 3.56825 R13 2.03034 0.00869 0.00000 0.01004 0.01006 2.04040 R14 2.65145 -0.00429 0.00000 -0.00348 -0.01362 2.63783 R15 2.66174 -0.01080 0.00000 -0.01961 -0.00922 2.65252 R16 2.02576 0.00100 0.00000 -0.00303 0.00092 2.02668 R17 2.03237 0.00715 0.00000 0.00670 0.00687 2.03924 R18 2.03194 0.00720 0.00000 0.00687 0.00666 2.03860 R19 2.02058 0.00414 0.00000 0.00242 -0.00114 2.01944 A1 2.12520 -0.00502 0.00000 -0.01498 -0.01503 2.11016 A2 2.12868 -0.00523 0.00000 -0.01292 -0.01297 2.11571 A3 2.02925 0.01023 0.00000 0.02779 0.02784 2.05709 A4 2.06633 -0.00384 0.00000 0.00096 0.00132 2.06765 A5 2.13426 0.00574 0.00000 0.00828 0.00815 2.14241 A6 1.67332 0.00083 0.00000 -0.00282 0.00035 1.67367 A7 2.08232 -0.00193 0.00000 -0.00889 -0.00923 2.07309 A8 1.60770 -0.00027 0.00000 -0.01079 -0.01052 1.59718 A9 1.73557 0.00315 0.00000 -0.02562 -0.02169 1.71388 A10 2.13402 0.00436 0.00000 0.00787 0.00790 2.14192 A11 2.06316 -0.00222 0.00000 -0.00140 -0.00135 2.06181 A12 1.58378 0.00195 0.00000 0.00635 0.00476 1.58854 A13 2.08567 -0.00215 0.00000 -0.00638 -0.00646 2.07920 A14 1.73173 -0.00450 0.00000 -0.02240 -0.02431 1.70742 A15 1.41444 0.00215 0.00000 0.01237 0.01613 1.43057 A16 1.71979 -0.00199 0.00000 -0.00971 -0.01390 1.70589 A17 2.12868 -0.00523 0.00000 -0.01631 -0.01297 2.11571 A18 2.12520 -0.00501 0.00000 -0.00980 -0.01503 2.11016 A19 2.02925 0.01021 0.00000 0.02598 0.02784 2.05709 A20 1.58378 0.00454 0.00000 0.01413 0.00476 1.58854 A21 1.73173 -0.00432 0.00000 -0.03331 -0.02431 1.70742 A22 2.06316 -0.00199 0.00000 0.00433 -0.00135 2.06181 A23 2.13402 0.00501 0.00000 0.00752 0.00790 2.14192 A24 2.08567 -0.00297 0.00000 -0.01208 -0.00646 2.07920 A25 1.71979 0.00297 0.00000 -0.02505 -0.01390 1.70589 A26 1.67332 -0.00173 0.00000 -0.00700 0.00035 1.67367 A27 1.60770 -0.00046 0.00000 -0.00689 -0.01052 1.59718 A28 1.40406 0.00215 0.00000 0.01185 0.02342 1.42748 A29 2.13426 0.00518 0.00000 0.00985 0.00815 2.14241 A30 2.06633 -0.00445 0.00000 -0.00619 0.00132 2.06765 A31 2.08232 -0.00072 0.00000 -0.00370 -0.00923 2.07309 A32 1.73557 -0.00186 0.00000 -0.01036 -0.02169 1.71388 D1 -3.13014 0.00192 0.00000 -0.00898 -0.00886 -3.13900 D2 -0.01391 0.00047 0.00000 0.00698 0.00703 -0.00688 D3 -1.69380 -0.00074 0.00000 0.02027 0.01803 -1.67577 D4 0.00026 -0.00080 0.00000 -0.02004 -0.01989 -0.01964 D5 3.11649 -0.00224 0.00000 -0.00408 -0.00400 3.11249 D6 1.43660 -0.00345 0.00000 0.00921 0.00699 1.44359 D7 -0.01744 -0.00020 0.00000 0.00189 0.00188 -0.01556 D8 -3.13058 0.00000 0.00000 -0.00194 -0.00195 -3.13253 D9 1.75239 -0.00367 0.00000 -0.01957 -0.02295 1.72944 D10 3.13537 0.00252 0.00000 0.01299 0.01296 -3.13485 D11 0.02223 0.00272 0.00000 0.00915 0.00914 0.03137 D12 -1.37798 -0.00096 0.00000 -0.00847 -0.01187 -1.38985 D13 1.67247 -0.00351 0.00000 -0.00762 -0.00635 1.66611 D14 -1.44454 -0.00222 0.00000 -0.02335 -0.02186 -1.46639 D15 -2.18339 0.00950 0.00000 0.02556 0.02666 -2.15673 D16 1.95725 0.00365 0.00000 0.01906 0.01989 1.97715 D17 -2.19478 0.00809 0.00000 0.02795 0.03260 -2.16218 D18 1.94354 0.00258 0.00000 0.02144 0.02647 1.97002 D19 -1.57525 -0.00183 0.00000 0.00360 0.00439 -1.57086 D20 1.59398 -0.00175 0.00000 -0.00036 0.00046 1.59445 D21 -0.07416 0.00203 0.00000 0.01798 0.01892 -0.05524 D22 2.19478 -0.00544 0.00000 -0.02924 -0.03260 2.16218 D23 -1.94354 -0.00113 0.00000 -0.02263 -0.02647 -1.97002 D24 0.12727 -0.00270 0.00000 -0.02585 -0.02944 0.09783 D25 2.18339 -0.00689 0.00000 -0.03058 -0.02666 2.15673 D26 -1.95725 -0.00191 0.00000 -0.02239 -0.01989 -1.97715 D27 0.12623 -0.00267 0.00000 -0.02558 -0.02874 0.09748 D28 -1.75239 0.00204 0.00000 0.03376 0.02295 -1.72944 D29 3.13058 0.00243 0.00000 -0.00541 0.00195 3.13253 D30 0.01744 0.00054 0.00000 0.00429 -0.00188 0.01556 D31 1.37798 -0.00066 0.00000 0.02046 0.01187 1.38985 D32 -0.02223 -0.00027 0.00000 -0.01872 -0.00914 -0.03137 D33 -3.13537 -0.00216 0.00000 -0.00902 -0.01296 3.13485 D34 1.69380 -0.00089 0.00000 -0.00934 -0.01803 1.67577 D35 0.01391 -0.00011 0.00000 0.00173 -0.00703 0.00688 D36 3.13014 0.00050 0.00000 0.00023 0.00886 3.13900 D37 -1.43660 0.00181 0.00000 0.00399 -0.00699 -1.44359 D38 -3.11649 0.00258 0.00000 0.01505 0.00400 -3.11249 D39 -0.00026 0.00320 0.00000 0.01355 0.01989 0.01964 D40 1.57525 0.00053 0.00000 0.01230 -0.00439 1.57086 D41 -1.59398 0.00250 0.00000 0.00320 -0.00046 -1.59445 D42 -0.07466 0.00203 0.00000 0.01818 0.01914 -0.05553 D43 -1.67247 0.00218 0.00000 0.01890 0.00635 -1.66611 D44 1.44454 0.00287 0.00000 0.01765 0.02186 1.46639 Item Value Threshold Converged? Maximum Force 0.028589 0.000450 NO RMS Force 0.006895 0.000300 NO Maximum Displacement 0.065897 0.001800 NO RMS Displacement 0.023108 0.001200 NO Predicted change in Energy=-1.657811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042602 -0.680758 -1.537960 2 1 0 -0.669949 -1.076405 -2.322640 3 6 0 0.394623 -1.497723 -0.483614 4 1 0 1.012292 -1.065128 0.273581 5 1 0 0.126137 -2.539401 -0.402464 6 6 0 0.337276 0.662356 -1.523279 7 1 0 0.040512 1.360939 -2.290360 8 1 0 0.968413 1.000677 -0.724906 9 6 0 0.042602 0.680758 1.537960 10 1 0 0.669949 1.076405 2.322640 11 6 0 -0.337276 -0.662356 1.523279 12 1 0 -0.968413 -1.000677 0.724906 13 1 0 -0.040512 -1.360939 2.290360 14 6 0 -0.394623 1.497723 0.483614 15 1 0 -0.126137 2.539401 0.402464 16 1 0 -1.012292 1.065128 -0.273581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079732 0.000000 3 C 1.403654 2.166296 0.000000 4 H 2.131249 3.093610 1.068643 0.000000 5 H 2.184577 2.541886 1.078778 1.848185 0.000000 6 C 1.395879 2.162584 2.397944 2.582354 3.398831 7 H 2.177508 2.538985 3.400247 3.661141 4.334067 8 H 2.123778 3.090510 2.574774 2.294874 3.653156 9 C 3.364859 4.301114 2.992736 2.363699 3.760539 10 H 4.301114 5.292309 3.817984 2.983623 4.560260 11 C 3.075445 3.882422 2.293717 1.882899 2.728835 12 H 2.465773 3.063062 1.888238 2.032496 2.199244 13 H 3.888276 4.664431 2.811225 2.294188 2.944120 14 C 2.992736 3.817984 3.245172 2.931165 4.165897 15 H 3.760539 4.560260 4.165897 3.782230 5.148376 16 H 2.363699 2.983623 2.931165 2.989367 3.782230 6 7 8 9 10 6 C 0.000000 7 H 1.079121 0.000000 8 H 1.072471 1.855111 0.000000 9 C 3.075445 3.888276 2.465773 0.000000 10 H 3.882422 4.664431 3.063062 1.079732 0.000000 11 C 3.389897 4.333624 3.086233 1.395879 2.162584 12 H 3.086233 3.960680 3.139850 2.123778 3.090510 13 H 4.333624 5.328995 3.960680 2.177508 2.538985 14 C 2.293717 2.811225 1.888238 1.403654 2.166296 15 H 2.728835 2.944120 2.199244 2.184577 2.541886 16 H 1.882899 2.294188 2.032496 2.131249 3.093610 11 12 13 14 15 11 C 0.000000 12 H 1.072471 0.000000 13 H 1.079121 1.855111 0.000000 14 C 2.397944 2.574774 3.400247 0.000000 15 H 3.398831 3.653156 4.334067 1.078778 0.000000 16 H 2.582354 2.294874 3.661141 1.068643 1.848185 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042602 -0.680758 -1.537960 2 1 0 -0.669949 -1.076405 -2.322640 3 6 0 0.394623 -1.497723 -0.483614 4 1 0 1.012292 -1.065128 0.273581 5 1 0 0.126137 -2.539401 -0.402464 6 6 0 0.337276 0.662356 -1.523279 7 1 0 0.040512 1.360939 -2.290360 8 1 0 0.968413 1.000677 -0.724906 9 6 0 0.042602 0.680758 1.537960 10 1 0 0.669949 1.076405 2.322640 11 6 0 -0.337276 -0.662356 1.523279 12 1 0 -0.968413 -1.000677 0.724906 13 1 0 -0.040512 -1.360939 2.290360 14 6 0 -0.394623 1.497723 0.483614 15 1 0 -0.126137 2.539401 0.402464 16 1 0 -1.012292 1.065128 -0.273581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9268317 3.1900863 2.0914316 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0629347256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001387 0.002751 -0.000610 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.465623840 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.021581656 0.000522818 0.015328595 2 1 -0.005543627 -0.001257268 -0.002553886 3 6 0.004554812 0.000290263 -0.026037890 4 1 0.026056730 -0.011160891 -0.010213752 5 1 -0.000627978 -0.004419456 0.001085188 6 6 0.009619804 -0.016783537 -0.012007787 7 1 -0.003306045 0.005009253 -0.000308801 8 1 0.023715762 0.000260137 -0.016455458 9 6 -0.021581656 -0.000522818 -0.015328595 10 1 0.005543627 0.001257268 0.002553886 11 6 -0.009619804 0.016783537 0.012007787 12 1 -0.023715762 -0.000260137 0.016455458 13 1 0.003306045 -0.005009253 0.000308801 14 6 -0.004554812 -0.000290263 0.026037890 15 1 0.000627978 0.004419456 -0.001085188 16 1 -0.026056730 0.011160891 0.010213752 ------------------------------------------------------------------- Cartesian Forces: Max 0.026056730 RMS 0.012509008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023675010 RMS 0.005470679 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.01498 0.00697 0.00769 0.00938 0.01072 Eigenvalues --- 0.01277 0.01324 0.01478 0.01842 0.01887 Eigenvalues --- 0.02265 0.02344 0.02662 0.03034 0.03278 Eigenvalues --- 0.03679 0.04421 0.04748 0.05758 0.06308 Eigenvalues --- 0.07092 0.07370 0.08069 0.08734 0.11292 Eigenvalues --- 0.11559 0.13787 0.17075 0.27201 0.30714 Eigenvalues --- 0.33105 0.34053 0.37528 0.38172 0.38965 Eigenvalues --- 0.40032 0.40054 0.40090 0.40139 0.40481 Eigenvalues --- 0.40998 0.47167 Eigenvectors required to have negative eigenvalues: R8 A32 A16 A15 A28 1 -0.32903 -0.24195 -0.23856 0.23615 0.23594 A9 A25 D40 D19 D15 1 0.23283 0.23245 -0.15575 -0.14708 0.14298 RFO step: Lambda0=3.499486133D-04 Lambda=-3.57570086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02330486 RMS(Int)= 0.00036653 Iteration 2 RMS(Cart)= 0.00033465 RMS(Int)= 0.00016879 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016879 ClnCor: largest displacement from symmetrization is 4.33D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04040 0.00554 0.00000 0.00702 0.00702 2.04742 R2 2.65252 -0.00909 0.00000 -0.00633 -0.00630 2.64622 R3 2.63783 0.00020 0.00000 -0.00774 -0.00779 2.63004 R4 2.01944 0.00065 0.00000 -0.00046 -0.00039 2.01906 R5 2.03860 0.00450 0.00000 0.00432 0.00432 2.04292 R6 3.56825 0.01815 0.00000 0.10166 0.11233 3.68058 R7 3.55816 0.01795 0.00000 0.09933 0.12463 3.68280 R8 3.84086 0.01314 0.00000 0.15085 0.15466 3.99552 R9 2.03924 0.00437 0.00000 0.00438 0.00438 2.04362 R10 2.02668 0.00334 0.00000 -0.00007 -0.00019 2.02649 R11 3.55816 0.02349 0.00000 0.13760 0.12463 3.68280 R12 3.56825 0.02368 0.00000 0.13895 0.11233 3.68058 R13 2.04040 0.00554 0.00000 0.00700 0.00702 2.04742 R14 2.63783 -0.00029 0.00000 0.00163 -0.00779 2.63004 R15 2.65252 -0.00855 0.00000 -0.01602 -0.00630 2.64622 R16 2.02668 0.00023 0.00000 -0.00365 -0.00019 2.02649 R17 2.03924 0.00437 0.00000 0.00425 0.00438 2.04362 R18 2.03860 0.00450 0.00000 0.00450 0.00432 2.04292 R19 2.01944 0.00377 0.00000 0.00262 -0.00039 2.01906 A1 2.11016 -0.00344 0.00000 -0.01199 -0.01206 2.09810 A2 2.11571 -0.00370 0.00000 -0.01079 -0.01086 2.10485 A3 2.05709 0.00710 0.00000 0.02257 0.02266 2.07975 A4 2.06765 -0.00247 0.00000 0.00415 0.00454 2.07219 A5 2.14241 0.00390 0.00000 0.00380 0.00363 2.14604 A6 1.67367 0.00039 0.00000 -0.00520 -0.00282 1.67085 A7 2.07309 -0.00144 0.00000 -0.00778 -0.00818 2.06491 A8 1.59718 -0.00028 0.00000 -0.01167 -0.01110 1.58607 A9 1.71388 0.00158 0.00000 -0.03384 -0.03048 1.68340 A10 2.14192 0.00266 0.00000 0.00359 0.00358 2.14549 A11 2.06181 -0.00085 0.00000 0.00218 0.00220 2.06401 A12 1.58854 0.00150 0.00000 0.00406 0.00327 1.59182 A13 2.07920 -0.00182 0.00000 -0.00583 -0.00585 2.07336 A14 1.70742 -0.00399 0.00000 -0.02308 -0.02521 1.68222 A15 1.43057 0.00282 0.00000 0.02255 0.02571 1.45629 A16 1.70589 -0.00253 0.00000 -0.02012 -0.02377 1.68213 A17 2.11571 -0.00370 0.00000 -0.01401 -0.01086 2.10485 A18 2.11016 -0.00342 0.00000 -0.00706 -0.01206 2.09810 A19 2.05709 0.00708 0.00000 0.02081 0.02266 2.07975 A20 1.58854 0.00373 0.00000 0.01259 0.00327 1.59182 A21 1.70742 -0.00391 0.00000 -0.03405 -0.02521 1.68222 A22 2.06181 -0.00055 0.00000 0.00798 0.00220 2.06401 A23 2.14192 0.00321 0.00000 0.00305 0.00358 2.14549 A24 2.07920 -0.00263 0.00000 -0.01135 -0.00585 2.07336 A25 1.70589 0.00162 0.00000 -0.03365 -0.02377 1.68213 A26 1.67367 -0.00184 0.00000 -0.01034 -0.00282 1.67085 A27 1.59718 -0.00037 0.00000 -0.00733 -0.01110 1.58607 A28 1.42748 0.00264 0.00000 0.02130 0.03145 1.45894 A29 2.14241 0.00343 0.00000 0.00554 0.00363 2.14604 A30 2.06765 -0.00309 0.00000 -0.00291 0.00454 2.07219 A31 2.07309 -0.00033 0.00000 -0.00260 -0.00818 2.06491 A32 1.71388 -0.00263 0.00000 -0.02060 -0.03048 1.68340 D1 -3.13900 0.00131 0.00000 -0.01225 -0.01216 3.13203 D2 -0.00688 0.00037 0.00000 0.00774 0.00782 0.00095 D3 -1.67577 -0.00020 0.00000 0.02453 0.02243 -1.65334 D4 -0.01964 -0.00084 0.00000 -0.02318 -0.02301 -0.04265 D5 3.11249 -0.00179 0.00000 -0.00319 -0.00303 3.10946 D6 1.44359 -0.00235 0.00000 0.01360 0.01158 1.45517 D7 -0.01556 -0.00020 0.00000 -0.00040 -0.00042 -0.01598 D8 -3.13253 0.00041 0.00000 0.00280 0.00286 -3.12967 D9 1.72944 -0.00364 0.00000 -0.02487 -0.02799 1.70145 D10 -3.13485 0.00195 0.00000 0.01058 0.01049 -3.12436 D11 0.03137 0.00257 0.00000 0.01378 0.01377 0.04514 D12 -1.38985 -0.00149 0.00000 -0.01389 -0.01708 -1.40693 D13 1.66611 -0.00310 0.00000 -0.00678 -0.00547 1.66064 D14 -1.46639 -0.00222 0.00000 -0.02603 -0.02458 -1.49097 D15 -2.15673 0.00755 0.00000 0.02415 0.02433 -2.13240 D16 1.97715 0.00361 0.00000 0.02247 0.02243 1.99957 D17 -2.16218 0.00603 0.00000 0.02624 0.03042 -2.13175 D18 1.97002 0.00254 0.00000 0.02472 0.02892 1.99894 D19 -1.57086 -0.00175 0.00000 0.00065 0.00125 -1.56962 D20 1.59445 -0.00122 0.00000 0.00359 0.00426 1.59871 D21 -0.05524 0.00164 0.00000 0.01719 0.01861 -0.03663 D22 2.16218 -0.00369 0.00000 -0.02649 -0.03042 2.13175 D23 -1.97002 -0.00117 0.00000 -0.02471 -0.02892 -1.99894 D24 0.09783 -0.00245 0.00000 -0.02683 -0.03100 0.06683 D25 2.15673 -0.00526 0.00000 -0.02769 -0.02433 2.13240 D26 -1.97715 -0.00203 0.00000 -0.02415 -0.02243 -1.99957 D27 0.09748 -0.00244 0.00000 -0.02673 -0.03064 0.06684 D28 -1.72944 0.00232 0.00000 0.03799 0.02799 -1.70145 D29 3.13253 0.00166 0.00000 -0.00959 -0.00286 3.12967 D30 0.01556 0.00051 0.00000 0.00592 0.00042 0.01598 D31 1.38985 0.00018 0.00000 0.02489 0.01708 1.40693 D32 -0.03137 -0.00048 0.00000 -0.02269 -0.01377 -0.04514 D33 3.13485 -0.00163 0.00000 -0.00717 -0.01049 3.12436 D34 1.67577 -0.00113 0.00000 -0.01450 -0.02243 1.65334 D35 0.00688 -0.00004 0.00000 0.00017 -0.00782 -0.00095 D36 3.13900 0.00076 0.00000 0.00409 0.01216 -3.13203 D37 -1.44359 0.00101 0.00000 -0.00135 -0.01158 -1.45517 D38 -3.11249 0.00210 0.00000 0.01332 0.00303 -3.10946 D39 0.01964 0.00290 0.00000 0.01724 0.02301 0.04265 D40 1.57086 0.00065 0.00000 0.01414 -0.00125 1.56962 D41 -1.59445 0.00184 0.00000 -0.00061 -0.00426 -1.59871 D42 -0.05553 0.00166 0.00000 0.01736 0.01876 -0.03676 D43 -1.66611 0.00197 0.00000 0.01739 0.00547 -1.66064 D44 1.46639 0.00276 0.00000 0.02120 0.02458 1.49097 Item Value Threshold Converged? Maximum Force 0.023675 0.000450 NO RMS Force 0.005471 0.000300 NO Maximum Displacement 0.072239 0.001800 NO RMS Displacement 0.022644 0.001200 NO Predicted change in Energy=-1.336859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024961 -0.682879 -1.532228 2 1 0 -0.670656 -1.076457 -2.308133 3 6 0 0.407084 -1.510087 -0.488221 4 1 0 1.050519 -1.099657 0.259510 5 1 0 0.126646 -2.551066 -0.408101 6 6 0 0.352994 0.656564 -1.536946 7 1 0 0.041631 1.352529 -2.303886 8 1 0 1.002174 1.003680 -0.757168 9 6 0 0.024961 0.682879 1.532228 10 1 0 0.670656 1.076457 2.308133 11 6 0 -0.352994 -0.656564 1.536946 12 1 0 -1.002174 -1.003680 0.757168 13 1 0 -0.041631 -1.352529 2.303886 14 6 0 -0.407084 1.510087 0.488221 15 1 0 -0.126646 2.551066 0.408101 16 1 0 -1.050519 1.099657 -0.259510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083446 0.000000 3 C 1.400317 2.159083 0.000000 4 H 2.130889 3.091241 1.068439 0.000000 5 H 2.185583 2.533828 1.081065 1.845490 0.000000 6 C 1.391755 2.155447 2.407723 2.607318 3.407994 7 H 2.177791 2.531273 3.409511 3.688098 4.340424 8 H 2.121369 3.087203 2.597208 2.336664 3.677583 9 C 3.355396 4.281066 3.006216 2.418474 3.772747 10 H 4.281066 5.267265 3.818282 3.012744 4.564296 11 C 3.086767 3.880961 2.325408 1.948852 2.757245 12 H 2.509819 3.084035 1.947678 2.114337 2.241983 13 H 3.894160 4.662897 2.832319 2.331568 2.969795 14 C 3.006216 3.818282 3.276852 2.997946 4.192997 15 H 3.772747 4.564296 4.192997 3.838695 5.173209 16 H 2.418474 3.012744 2.997946 3.085567 3.838695 6 7 8 9 10 6 C 0.000000 7 H 1.081439 0.000000 8 H 1.072370 1.853827 0.000000 9 C 3.086767 3.894160 2.509819 0.000000 10 H 3.880961 4.662897 3.084035 1.083446 0.000000 11 C 3.416364 4.352491 3.139403 1.391755 2.155447 12 H 3.139403 4.001412 3.215605 2.121369 3.087203 13 H 4.352491 5.343766 4.001412 2.177791 2.531273 14 C 2.325408 2.832319 1.947678 1.400317 2.159083 15 H 2.757245 2.969795 2.241983 2.185583 2.533828 16 H 1.948852 2.331568 2.114337 2.130889 3.091241 11 12 13 14 15 11 C 0.000000 12 H 1.072370 0.000000 13 H 1.081439 1.853827 0.000000 14 C 2.407723 2.597208 3.409511 0.000000 15 H 3.407994 3.677583 4.340424 1.081065 0.000000 16 H 2.607318 2.336664 3.688098 1.068439 1.845490 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024961 -0.682879 -1.532228 2 1 0 -0.670656 -1.076457 -2.308133 3 6 0 0.407084 -1.510087 -0.488221 4 1 0 1.050519 -1.099657 0.259510 5 1 0 0.126646 -2.551066 -0.408101 6 6 0 0.352994 0.656564 -1.536946 7 1 0 0.041631 1.352529 -2.303886 8 1 0 1.002174 1.003680 -0.757168 9 6 0 0.024961 0.682879 1.532228 10 1 0 0.670656 1.076457 2.308133 11 6 0 -0.352994 -0.656564 1.536946 12 1 0 -1.002174 -1.003680 0.757168 13 1 0 -0.041631 -1.352529 2.303886 14 6 0 -0.407084 1.510087 0.488221 15 1 0 -0.126646 2.551066 0.408101 16 1 0 -1.050519 1.099657 -0.259510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8707919 3.1559136 2.0725009 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1199595703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001310 0.002788 -0.000561 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.479116358 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015653697 -0.002709002 0.010238830 2 1 -0.004136289 -0.000506870 -0.001115614 3 6 0.003864390 0.000853610 -0.019338633 4 1 0.023210097 -0.009574169 -0.008446986 5 1 -0.000494761 -0.002763883 0.000183306 6 6 0.008359354 -0.011385885 -0.007032852 7 1 -0.002543929 0.003157002 0.000187942 8 1 0.021262339 0.000582958 -0.014467323 9 6 -0.015653697 0.002709002 -0.010238830 10 1 0.004136289 0.000506870 0.001115614 11 6 -0.008359354 0.011385885 0.007032852 12 1 -0.021262339 -0.000582958 0.014467323 13 1 0.002543929 -0.003157002 -0.000187942 14 6 -0.003864390 -0.000853610 0.019338633 15 1 0.000494761 0.002763883 -0.000183306 16 1 -0.023210097 0.009574169 0.008446986 ------------------------------------------------------------------- Cartesian Forces: Max 0.023210097 RMS 0.010004770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019597344 RMS 0.004458599 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 --- -0.01494 0.00642 0.00740 0.00937 0.01071 Eigenvalues --- 0.01277 0.01317 0.01478 0.01837 0.01887 Eigenvalues --- 0.02256 0.02293 0.02641 0.03000 0.03264 Eigenvalues --- 0.03677 0.04407 0.04740 0.05707 0.06272 Eigenvalues --- 0.07087 0.07362 0.08056 0.08726 0.11286 Eigenvalues --- 0.11555 0.13776 0.17054 0.27192 0.30651 Eigenvalues --- 0.33044 0.34025 0.37417 0.38168 0.38962 Eigenvalues --- 0.40031 0.40054 0.40090 0.40139 0.40481 Eigenvalues --- 0.40997 0.47161 Eigenvectors required to have negative eigenvalues: R8 A32 A16 A28 A15 1 0.32326 0.24046 0.23753 -0.23656 -0.23602 A25 A9 D40 D19 D15 1 -0.22910 -0.22860 0.15626 0.14858 -0.14524 RFO step: Lambda0=3.053592593D-04 Lambda=-3.01256716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02325316 RMS(Int)= 0.00040709 Iteration 2 RMS(Cart)= 0.00041033 RMS(Int)= 0.00018622 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018622 ClnCor: largest displacement from symmetrization is 4.16D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04742 0.00345 0.00000 0.00470 0.00470 2.05211 R2 2.64622 -0.00764 0.00000 -0.00430 -0.00428 2.64194 R3 2.63004 0.00211 0.00000 -0.00477 -0.00482 2.62522 R4 2.01906 0.00045 0.00000 -0.00040 -0.00031 2.01875 R5 2.04292 0.00280 0.00000 0.00272 0.00272 2.04563 R6 3.68058 0.01448 0.00000 0.09579 0.10685 3.78743 R7 3.68280 0.01425 0.00000 0.09236 0.11680 3.79960 R8 3.99552 0.01207 0.00000 0.16172 0.16646 4.16198 R9 2.04362 0.00263 0.00000 0.00270 0.00270 2.04632 R10 2.02649 0.00261 0.00000 -0.00076 -0.00085 2.02563 R11 3.68280 0.01939 0.00000 0.13020 0.11680 3.79960 R12 3.68058 0.01960 0.00000 0.13248 0.10685 3.78743 R13 2.04742 0.00345 0.00000 0.00467 0.00470 2.05211 R14 2.63004 0.00170 0.00000 0.00405 -0.00482 2.62522 R15 2.64622 -0.00719 0.00000 -0.01346 -0.00428 2.64194 R16 2.02649 -0.00025 0.00000 -0.00400 -0.00085 2.02563 R17 2.04362 0.00263 0.00000 0.00259 0.00270 2.04632 R18 2.04292 0.00280 0.00000 0.00287 0.00272 2.04563 R19 2.01906 0.00332 0.00000 0.00231 -0.00031 2.01875 A1 2.09810 -0.00233 0.00000 -0.00962 -0.00970 2.08840 A2 2.10485 -0.00262 0.00000 -0.00899 -0.00906 2.09579 A3 2.07975 0.00490 0.00000 0.01829 0.01841 2.09816 A4 2.07219 -0.00158 0.00000 0.00598 0.00638 2.07856 A5 2.14604 0.00261 0.00000 0.00044 0.00024 2.14629 A6 1.67085 0.00000 0.00000 -0.00795 -0.00607 1.66478 A7 2.06491 -0.00103 0.00000 -0.00664 -0.00709 2.05782 A8 1.58607 -0.00032 0.00000 -0.01245 -0.01176 1.57432 A9 1.68340 0.00032 0.00000 -0.04252 -0.03951 1.64389 A10 2.14549 0.00146 0.00000 0.00050 0.00045 2.14594 A11 2.06401 0.00002 0.00000 0.00458 0.00455 2.06856 A12 1.59182 0.00110 0.00000 0.00145 0.00116 1.59297 A13 2.07336 -0.00151 0.00000 -0.00534 -0.00531 2.06804 A14 1.68222 -0.00353 0.00000 -0.02311 -0.02534 1.65688 A15 1.45629 0.00333 0.00000 0.03258 0.03530 1.49158 A16 1.68213 -0.00305 0.00000 -0.03074 -0.03404 1.64809 A17 2.10485 -0.00263 0.00000 -0.01204 -0.00906 2.09579 A18 2.09810 -0.00230 0.00000 -0.00494 -0.00970 2.08840 A19 2.07975 0.00488 0.00000 0.01660 0.01841 2.09816 A20 1.59182 0.00304 0.00000 0.01032 0.00116 1.59297 A21 1.68222 -0.00352 0.00000 -0.03403 -0.02534 1.65688 A22 2.06401 0.00037 0.00000 0.01025 0.00455 2.06856 A23 2.14549 0.00193 0.00000 -0.00020 0.00045 2.14594 A24 2.07336 -0.00229 0.00000 -0.01057 -0.00531 2.06804 A25 1.68213 0.00043 0.00000 -0.04296 -0.03404 1.64809 A26 1.67085 -0.00194 0.00000 -0.01359 -0.00607 1.66478 A27 1.58607 -0.00034 0.00000 -0.00781 -0.01176 1.57432 A28 1.45894 0.00308 0.00000 0.03090 0.04000 1.49894 A29 2.14604 0.00221 0.00000 0.00233 0.00024 2.14629 A30 2.07219 -0.00219 0.00000 -0.00080 0.00638 2.07856 A31 2.06491 -0.00003 0.00000 -0.00161 -0.00709 2.05782 A32 1.68340 -0.00320 0.00000 -0.03072 -0.03951 1.64389 D1 3.13203 0.00079 0.00000 -0.01552 -0.01546 3.11657 D2 0.00095 0.00032 0.00000 0.00925 0.00935 0.01030 D3 -1.65334 0.00031 0.00000 0.02938 0.02743 -1.62591 D4 -0.04265 -0.00091 0.00000 -0.02664 -0.02647 -0.06912 D5 3.10946 -0.00138 0.00000 -0.00188 -0.00166 3.10780 D6 1.45517 -0.00140 0.00000 0.01825 0.01642 1.47159 D7 -0.01598 -0.00026 0.00000 -0.00344 -0.00348 -0.01946 D8 -3.12967 0.00078 0.00000 0.00751 0.00763 -3.12203 D9 1.70145 -0.00359 0.00000 -0.03008 -0.03299 1.66847 D10 -3.12436 0.00145 0.00000 0.00774 0.00759 -3.11677 D11 0.04514 0.00249 0.00000 0.01869 0.01870 0.06384 D12 -1.40693 -0.00189 0.00000 -0.01891 -0.02192 -1.42884 D13 1.66064 -0.00264 0.00000 -0.00440 -0.00304 1.65760 D14 -1.49097 -0.00217 0.00000 -0.02796 -0.02655 -1.51752 D15 -2.13240 0.00604 0.00000 0.02211 0.02176 -2.11063 D16 1.99957 0.00345 0.00000 0.02395 0.02341 2.02299 D17 -2.13175 0.00442 0.00000 0.02359 0.02754 -2.10421 D18 1.99894 0.00237 0.00000 0.02563 0.02924 2.02817 D19 -1.56962 -0.00174 0.00000 -0.00286 -0.00245 -1.57207 D20 1.59871 -0.00079 0.00000 0.00754 0.00807 1.60678 D21 -0.03663 0.00132 0.00000 0.01585 0.01754 -0.01909 D22 2.13175 -0.00240 0.00000 -0.02340 -0.02754 2.10421 D23 -1.99894 -0.00111 0.00000 -0.02496 -0.02924 -2.02817 D24 0.06683 -0.00216 0.00000 -0.02660 -0.03101 0.03581 D25 2.13240 -0.00406 0.00000 -0.02479 -0.02176 2.11063 D26 -1.99957 -0.00204 0.00000 -0.02460 -0.02341 -2.02299 D27 0.06684 -0.00216 0.00000 -0.02663 -0.03092 0.03592 D28 -1.70145 0.00253 0.00000 0.04235 0.03299 -1.66847 D29 3.12967 0.00098 0.00000 -0.01393 -0.00763 3.12203 D30 0.01598 0.00054 0.00000 0.00838 0.00348 0.01946 D31 1.40693 0.00083 0.00000 0.02914 0.02192 1.42884 D32 -0.04514 -0.00071 0.00000 -0.02713 -0.01870 -0.06384 D33 3.12436 -0.00115 0.00000 -0.00483 -0.00759 3.11677 D34 1.65334 -0.00137 0.00000 -0.02006 -0.02743 1.62591 D35 -0.00095 -0.00003 0.00000 -0.00208 -0.00935 -0.01030 D36 -3.13203 0.00096 0.00000 0.00782 0.01546 -3.11657 D37 -1.45517 0.00032 0.00000 -0.00676 -0.01642 -1.47159 D38 -3.10946 0.00166 0.00000 0.01122 0.00166 -3.10780 D39 0.04265 0.00265 0.00000 0.02111 0.02647 0.06912 D40 1.56962 0.00082 0.00000 0.01691 0.00245 1.57207 D41 -1.59871 0.00132 0.00000 -0.00430 -0.00807 -1.60678 D42 -0.03676 0.00134 0.00000 0.01595 0.01762 -0.01914 D43 -1.66064 0.00170 0.00000 0.01464 0.00304 -1.65760 D44 1.49097 0.00263 0.00000 0.02405 0.02655 1.51752 Item Value Threshold Converged? Maximum Force 0.019597 0.000450 NO RMS Force 0.004459 0.000300 NO Maximum Displacement 0.078069 0.001800 NO RMS Displacement 0.022625 0.001200 NO Predicted change in Energy=-1.110640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009545 -0.683514 -1.522207 2 1 0 -0.674053 -1.073463 -2.287461 3 6 0 0.419894 -1.519729 -0.487374 4 1 0 1.091831 -1.133336 0.247753 5 1 0 0.127637 -2.559163 -0.410092 6 6 0 0.368604 0.653062 -1.543600 7 1 0 0.043706 1.344934 -2.310644 8 1 0 1.039911 1.007201 -0.786671 9 6 0 0.009545 0.683514 1.522207 10 1 0 0.674053 1.073463 2.287461 11 6 0 -0.368604 -0.653062 1.543600 12 1 0 -1.039911 -1.007201 0.786671 13 1 0 -0.043706 -1.344934 2.310644 14 6 0 -0.419894 1.519729 0.487374 15 1 0 -0.127637 2.559163 0.410092 16 1 0 -1.091831 1.133336 -0.247753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085930 0.000000 3 C 1.398053 2.153181 0.000000 4 H 2.132634 3.090185 1.068275 0.000000 5 H 2.184876 2.524783 1.082502 1.842665 0.000000 6 C 1.389205 2.149733 2.416457 2.631201 3.414864 7 H 2.176940 2.522767 3.416449 3.712921 4.342939 8 H 2.121530 3.085321 2.619041 2.377946 3.700407 9 C 3.337302 4.250629 3.010163 2.469113 3.776596 10 H 4.250629 5.230353 3.806436 3.033959 4.557558 11 C 3.086912 3.866143 2.344717 2.010659 2.774236 12 H 2.548990 3.096536 2.004223 2.202423 2.281227 13 H 3.889652 4.649044 2.841546 2.364262 2.984312 14 C 3.010163 3.806436 3.300558 3.062921 4.212196 15 H 3.776596 4.557558 4.212196 3.892044 5.189907 16 H 2.469113 3.033959 3.062921 3.186174 3.892044 6 7 8 9 10 6 C 0.000000 7 H 1.082867 0.000000 8 H 1.071918 1.851751 0.000000 9 C 3.086912 3.889652 2.548990 0.000000 10 H 3.866143 4.649044 3.096536 1.085930 0.000000 11 C 3.432235 4.360869 3.189131 1.389205 2.149733 12 H 3.189131 4.037342 3.295282 2.121530 3.085321 13 H 4.360869 5.347834 4.037342 2.176940 2.522767 14 C 2.344717 2.841546 2.004223 1.398053 2.153181 15 H 2.774236 2.984312 2.281227 2.184876 2.524783 16 H 2.010659 2.364262 2.202423 2.132634 3.090185 11 12 13 14 15 11 C 0.000000 12 H 1.071918 0.000000 13 H 1.082867 1.851751 0.000000 14 C 2.416457 2.619041 3.416449 0.000000 15 H 3.414864 3.700407 4.342939 1.082502 0.000000 16 H 2.631201 2.377946 3.712921 1.068275 1.842665 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009545 -0.683514 -1.522207 2 1 0 -0.674053 -1.073463 -2.287461 3 6 0 0.419894 -1.519729 -0.487374 4 1 0 1.091831 -1.133336 0.247753 5 1 0 0.127637 -2.559163 -0.410092 6 6 0 0.368604 0.653062 -1.543600 7 1 0 0.043706 1.344934 -2.310644 8 1 0 1.039911 1.007201 -0.786671 9 6 0 0.009545 0.683514 1.522207 10 1 0 0.674053 1.073463 2.287461 11 6 0 -0.368604 -0.653062 1.543600 12 1 0 -1.039911 -1.007201 0.786671 13 1 0 -0.043706 -1.344934 2.310644 14 6 0 -0.419894 1.519729 0.487374 15 1 0 -0.127637 2.559163 0.410092 16 1 0 -1.091831 1.133336 -0.247753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8164650 3.1441000 2.0645698 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4765914531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001248 0.002842 -0.000585 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.490324237 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011677670 -0.004658966 0.006904304 2 1 -0.003231541 -0.000029122 -0.000193683 3 6 0.003083755 0.001494849 -0.014103340 4 1 0.020952331 -0.008166935 -0.007189210 5 1 -0.000380226 -0.001770041 -0.000412557 6 6 0.006951104 -0.007574542 -0.003107047 7 1 -0.001916161 0.001970982 0.000359559 8 1 0.019433581 0.000693482 -0.012743136 9 6 -0.011677670 0.004658966 -0.006904304 10 1 0.003231541 0.000029122 0.000193683 11 6 -0.006951104 0.007574542 0.003107047 12 1 -0.019433581 -0.000693482 0.012743136 13 1 0.001916161 -0.001970982 -0.000359559 14 6 -0.003083755 -0.001494849 0.014103340 15 1 0.000380226 0.001770041 0.000412557 16 1 -0.020952331 0.008166935 0.007189210 ------------------------------------------------------------------- Cartesian Forces: Max 0.020952331 RMS 0.008294747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016311765 RMS 0.003749599 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01490 0.00496 0.00730 0.00937 0.01069 Eigenvalues --- 0.01277 0.01312 0.01478 0.01832 0.01885 Eigenvalues --- 0.02212 0.02280 0.02624 0.02971 0.03254 Eigenvalues --- 0.03674 0.04385 0.04726 0.05711 0.06261 Eigenvalues --- 0.07078 0.07350 0.08037 0.08712 0.11279 Eigenvalues --- 0.11548 0.13758 0.17027 0.27180 0.30543 Eigenvalues --- 0.32942 0.33986 0.37322 0.38160 0.38957 Eigenvalues --- 0.40031 0.40054 0.40090 0.40138 0.40480 Eigenvalues --- 0.40995 0.47160 Eigenvectors required to have negative eigenvalues: R8 A32 A28 A16 A15 1 -0.31641 -0.23899 0.23690 -0.23646 0.23581 A25 A9 D40 D19 D15 1 0.22590 0.22474 -0.15728 -0.15081 0.14708 RFO step: Lambda0=2.641086522D-04 Lambda=-2.64649064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02394234 RMS(Int)= 0.00045676 Iteration 2 RMS(Cart)= 0.00049352 RMS(Int)= 0.00020577 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020577 ClnCor: largest displacement from symmetrization is 3.99D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05211 0.00212 0.00000 0.00306 0.00306 2.05517 R2 2.64194 -0.00674 0.00000 -0.00286 -0.00284 2.63909 R3 2.62522 0.00309 0.00000 -0.00299 -0.00303 2.62219 R4 2.01875 0.00021 0.00000 -0.00057 -0.00045 2.01829 R5 2.04563 0.00177 0.00000 0.00169 0.00169 2.04732 R6 3.78743 0.01152 0.00000 0.08815 0.09957 3.88700 R7 3.79960 0.01128 0.00000 0.08423 0.10767 3.90727 R8 4.16198 0.01125 0.00000 0.17069 0.17613 4.33811 R9 2.04632 0.00158 0.00000 0.00163 0.00163 2.04796 R10 2.02563 0.00215 0.00000 -0.00111 -0.00117 2.02447 R11 3.79960 0.01612 0.00000 0.12135 0.10767 3.90727 R12 3.78743 0.01631 0.00000 0.12403 0.09957 3.88700 R13 2.05211 0.00212 0.00000 0.00303 0.00306 2.05517 R14 2.62522 0.00275 0.00000 0.00534 -0.00303 2.62219 R15 2.64194 -0.00637 0.00000 -0.01153 -0.00284 2.63909 R16 2.02563 -0.00055 0.00000 -0.00411 -0.00117 2.02447 R17 2.04632 0.00158 0.00000 0.00153 0.00163 2.04796 R18 2.04563 0.00177 0.00000 0.00183 0.00169 2.04732 R19 2.01875 0.00294 0.00000 0.00192 -0.00045 2.01829 A1 2.08840 -0.00157 0.00000 -0.00769 -0.00777 2.08062 A2 2.09579 -0.00187 0.00000 -0.00742 -0.00749 2.08830 A3 2.09816 0.00339 0.00000 0.01466 0.01477 2.11292 A4 2.07856 -0.00102 0.00000 0.00667 0.00702 2.08559 A5 2.14629 0.00173 0.00000 -0.00180 -0.00204 2.14425 A6 1.66478 -0.00033 0.00000 -0.01091 -0.00935 1.65543 A7 2.05782 -0.00071 0.00000 -0.00574 -0.00623 2.05159 A8 1.57432 -0.00038 0.00000 -0.01314 -0.01245 1.56186 A9 1.64389 -0.00071 0.00000 -0.05134 -0.04853 1.59536 A10 2.14594 0.00067 0.00000 -0.00141 -0.00152 2.14442 A11 2.06856 0.00053 0.00000 0.00573 0.00561 2.07417 A12 1.59297 0.00074 0.00000 -0.00133 -0.00138 1.59159 A13 2.06804 -0.00125 0.00000 -0.00493 -0.00488 2.06317 A14 1.65688 -0.00315 0.00000 -0.02277 -0.02498 1.63190 A15 1.49158 0.00375 0.00000 0.04229 0.04469 1.53627 A16 1.64809 -0.00352 0.00000 -0.04113 -0.04422 1.60387 A17 2.09579 -0.00189 0.00000 -0.01029 -0.00749 2.08830 A18 2.08840 -0.00154 0.00000 -0.00328 -0.00777 2.08062 A19 2.09816 0.00338 0.00000 0.01304 0.01477 2.11292 A20 1.59297 0.00245 0.00000 0.00749 -0.00138 1.59159 A21 1.65688 -0.00318 0.00000 -0.03344 -0.02498 1.63190 A22 2.06856 0.00091 0.00000 0.01101 0.00561 2.07417 A23 2.14594 0.00106 0.00000 -0.00222 -0.00152 2.14442 A24 2.06804 -0.00198 0.00000 -0.00974 -0.00488 2.06317 A25 1.64809 -0.00060 0.00000 -0.05226 -0.04422 1.60387 A26 1.66478 -0.00204 0.00000 -0.01668 -0.00935 1.65543 A27 1.57432 -0.00034 0.00000 -0.00837 -0.01245 1.56186 A28 1.49894 0.00349 0.00000 0.04053 0.04872 1.54765 A29 2.14629 0.00139 0.00000 0.00017 -0.00204 2.14425 A30 2.07856 -0.00161 0.00000 0.00038 0.00702 2.08559 A31 2.05782 0.00018 0.00000 -0.00102 -0.00623 2.05159 A32 1.64389 -0.00365 0.00000 -0.04071 -0.04853 1.59536 D1 3.11657 0.00035 0.00000 -0.01869 -0.01867 3.09790 D2 0.01030 0.00033 0.00000 0.01132 0.01145 0.02175 D3 -1.62591 0.00077 0.00000 0.03450 0.03273 -1.59318 D4 -0.06912 -0.00102 0.00000 -0.03046 -0.03029 -0.09941 D5 3.10780 -0.00104 0.00000 -0.00045 -0.00018 3.10762 D6 1.47159 -0.00061 0.00000 0.02273 0.02110 1.49269 D7 -0.01946 -0.00035 0.00000 -0.00706 -0.00711 -0.02657 D8 -3.12203 0.00109 0.00000 0.01200 0.01216 -3.10987 D9 1.66847 -0.00357 0.00000 -0.03530 -0.03798 1.63048 D10 -3.11677 0.00102 0.00000 0.00476 0.00457 -3.11220 D11 0.06384 0.00246 0.00000 0.02383 0.02384 0.08768 D12 -1.42884 -0.00220 0.00000 -0.02348 -0.02630 -1.45515 D13 1.65760 -0.00216 0.00000 -0.00074 0.00065 1.65825 D14 -1.51752 -0.00209 0.00000 -0.02917 -0.02781 -1.54534 D15 -2.11063 0.00489 0.00000 0.01927 0.01873 -2.09190 D16 2.02299 0.00321 0.00000 0.02331 0.02261 2.04559 D17 -2.10421 0.00320 0.00000 0.02016 0.02406 -2.08016 D18 2.02817 0.00210 0.00000 0.02430 0.02757 2.05574 D19 -1.57207 -0.00179 0.00000 -0.00701 -0.00676 -1.57883 D20 1.60678 -0.00045 0.00000 0.01113 0.01154 1.61832 D21 -0.01909 0.00105 0.00000 0.01401 0.01579 -0.00330 D22 2.10421 -0.00146 0.00000 -0.02005 -0.02406 2.08016 D23 -2.02817 -0.00096 0.00000 -0.02352 -0.02757 -2.05574 D24 0.03581 -0.00187 0.00000 -0.02514 -0.02946 0.00635 D25 2.11063 -0.00319 0.00000 -0.02160 -0.01873 2.09190 D26 -2.02299 -0.00196 0.00000 -0.02349 -0.02261 -2.04559 D27 0.03592 -0.00188 0.00000 -0.02524 -0.02953 0.00639 D28 -1.66847 0.00271 0.00000 0.04681 0.03798 -1.63048 D29 3.12203 0.00040 0.00000 -0.01801 -0.01216 3.10987 D30 0.01946 0.00061 0.00000 0.01150 0.00711 0.02657 D31 1.42884 0.00135 0.00000 0.03306 0.02630 1.45515 D32 -0.06384 -0.00095 0.00000 -0.03176 -0.02384 -0.08768 D33 3.11677 -0.00075 0.00000 -0.00225 -0.00457 3.11220 D34 1.62591 -0.00162 0.00000 -0.02578 -0.03273 1.59318 D35 -0.01030 -0.00006 0.00000 -0.00482 -0.01145 -0.02175 D36 -3.11657 0.00113 0.00000 0.01149 0.01867 -3.09790 D37 -1.47159 -0.00025 0.00000 -0.01191 -0.02110 -1.49269 D38 -3.10780 0.00130 0.00000 0.00905 0.00018 -3.10762 D39 0.06912 0.00249 0.00000 0.02536 0.03029 0.09941 D40 1.57207 0.00105 0.00000 0.02049 0.00676 1.57883 D41 -1.60678 0.00092 0.00000 -0.00754 -0.01154 -1.61832 D42 -0.01914 0.00106 0.00000 0.01406 0.01583 -0.00331 D43 -1.65760 0.00142 0.00000 0.01077 -0.00065 -1.65825 D44 1.51752 0.00252 0.00000 0.02623 0.02781 1.54534 Item Value Threshold Converged? Maximum Force 0.016312 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.083287 0.001800 NO RMS Displacement 0.023406 0.001200 NO Predicted change in Energy=-9.570667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003720 -0.681956 -1.506898 2 1 0 -0.680501 -1.066948 -2.259481 3 6 0 0.432893 -1.526022 -0.480393 4 1 0 1.135904 -1.164941 0.238004 5 1 0 0.129403 -2.563440 -0.406881 6 6 0 0.383774 0.652098 -1.542879 7 1 0 0.046756 1.339142 -2.310254 8 1 0 1.081188 1.010625 -0.812976 9 6 0 -0.003720 0.681956 1.506898 10 1 0 0.680501 1.066948 2.259481 11 6 0 -0.383774 -0.652098 1.542879 12 1 0 -1.081188 -1.010625 0.812976 13 1 0 -0.046756 -1.339142 2.310254 14 6 0 -0.432893 1.526022 0.480393 15 1 0 -0.129403 2.563440 0.406881 16 1 0 -1.135904 1.164941 -0.238004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087547 0.000000 3 C 1.396549 2.148383 0.000000 4 H 2.135368 3.089719 1.068035 0.000000 5 H 2.183074 2.515465 1.083396 1.839761 0.000000 6 C 1.387601 2.145069 2.423942 2.653088 3.419778 7 H 2.175333 2.514110 3.421499 3.735009 4.342788 8 H 2.123039 3.084191 2.639218 2.416741 3.720853 9 C 3.308063 4.207412 3.002520 2.513934 3.769996 10 H 4.207412 5.179465 3.780438 3.045503 4.537941 11 C 3.074441 3.836417 2.350387 2.067639 2.778155 12 H 2.582028 3.098987 2.056911 2.295628 2.316208 13 H 3.873641 4.621494 2.837728 2.392332 2.985425 14 C 3.002520 3.780438 3.314765 3.124285 4.222219 15 H 3.769996 4.537941 4.222219 3.940856 5.197508 16 H 2.513934 3.045503 3.124285 3.288775 3.940856 6 7 8 9 10 6 C 0.000000 7 H 1.083732 0.000000 8 H 1.071301 1.849274 0.000000 9 C 3.074441 3.873641 2.582028 0.000000 10 H 3.836417 4.621494 3.098987 1.087547 0.000000 11 C 3.436854 4.358558 3.234319 1.387601 2.145069 12 H 3.234319 4.067952 3.377135 2.123039 3.084191 13 H 4.358558 5.341447 4.067952 2.175333 2.514110 14 C 2.350387 2.837728 2.056911 1.396549 2.148383 15 H 2.778155 2.985425 2.316208 2.183074 2.515465 16 H 2.067639 2.392332 2.295628 2.135368 3.089719 11 12 13 14 15 11 C 0.000000 12 H 1.071301 0.000000 13 H 1.083732 1.849274 0.000000 14 C 2.423942 2.639218 3.421499 0.000000 15 H 3.419778 3.720853 4.342788 1.083396 0.000000 16 H 2.653088 2.416741 3.735009 1.068035 1.839761 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003720 -0.681956 -1.506898 2 1 0 -0.680501 -1.066948 -2.259481 3 6 0 0.432893 -1.526022 -0.480393 4 1 0 1.135904 -1.164941 0.238004 5 1 0 0.129403 -2.563440 -0.406881 6 6 0 0.383774 0.652098 -1.542879 7 1 0 0.046756 1.339142 -2.310254 8 1 0 1.081188 1.010625 -0.812976 9 6 0 -0.003720 0.681956 1.506898 10 1 0 0.680501 1.066948 2.259481 11 6 0 -0.383774 -0.652098 1.542879 12 1 0 -1.081188 -1.010625 0.812976 13 1 0 -0.046756 -1.339142 2.310254 14 6 0 -0.432893 1.526022 0.480393 15 1 0 -0.129403 2.563440 0.406881 16 1 0 -1.135904 1.164941 -0.238004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7647115 3.1581474 2.0692282 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1862117500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001197 0.002913 -0.000667 Ang= 0.37 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.499975358 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009132097 -0.005891839 0.004628901 2 1 -0.002692279 0.000274156 0.000406560 3 6 0.002197875 0.002141258 -0.009964613 4 1 0.019287562 -0.006982012 -0.006327962 5 1 -0.000266914 -0.001199282 -0.000793785 6 6 0.005551247 -0.004763193 0.000087433 7 1 -0.001395235 0.001226645 0.000351572 8 1 0.018122377 0.000654815 -0.011371164 9 6 -0.009132097 0.005891839 -0.004628901 10 1 0.002692279 -0.000274156 -0.000406560 11 6 -0.005551247 0.004763193 -0.000087433 12 1 -0.018122377 -0.000654815 0.011371164 13 1 0.001395235 -0.001226645 -0.000351572 14 6 -0.002197875 -0.002141258 0.009964613 15 1 0.000266914 0.001199282 0.000793785 16 1 -0.019287562 0.006982012 0.006327962 ------------------------------------------------------------------- Cartesian Forces: Max 0.019287562 RMS 0.007170293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013725903 RMS 0.003270191 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01486 0.00296 0.00727 0.00936 0.01068 Eigenvalues --- 0.01277 0.01309 0.01480 0.01826 0.01883 Eigenvalues --- 0.02180 0.02283 0.02614 0.02955 0.03243 Eigenvalues --- 0.03670 0.04352 0.04702 0.05720 0.06251 Eigenvalues --- 0.07063 0.07328 0.08002 0.08687 0.11269 Eigenvalues --- 0.11538 0.13731 0.16988 0.27163 0.30370 Eigenvalues --- 0.32782 0.33929 0.37246 0.38145 0.38949 Eigenvalues --- 0.40031 0.40054 0.40089 0.40136 0.40479 Eigenvalues --- 0.40992 0.47155 Eigenvectors required to have negative eigenvalues: R8 A32 A28 A15 A16 1 -0.30930 -0.23724 0.23667 0.23515 -0.23504 A25 A9 D40 D19 D15 1 0.22331 0.22166 -0.15884 -0.15352 0.14859 RFO step: Lambda0=2.221648500D-04 Lambda=-2.43490280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02551665 RMS(Int)= 0.00051437 Iteration 2 RMS(Cart)= 0.00057748 RMS(Int)= 0.00022394 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022394 ClnCor: largest displacement from symmetrization is 3.81D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00132 0.00000 0.00196 0.00196 2.05713 R2 2.63909 -0.00616 0.00000 -0.00187 -0.00186 2.63724 R3 2.62219 0.00361 0.00000 -0.00177 -0.00180 2.62038 R4 2.01829 0.00000 0.00000 -0.00072 -0.00057 2.01772 R5 2.04732 0.00117 0.00000 0.00108 0.00108 2.04840 R6 3.88700 0.00917 0.00000 0.07936 0.09123 3.97823 R7 3.90727 0.00895 0.00000 0.07534 0.09759 4.00486 R8 4.33811 0.01064 0.00000 0.17716 0.18333 4.52144 R9 2.04796 0.00096 0.00000 0.00100 0.00100 2.04896 R10 2.02447 0.00187 0.00000 -0.00118 -0.00121 2.02325 R11 3.90727 0.01356 0.00000 0.11155 0.09759 4.00486 R12 3.88700 0.01373 0.00000 0.11432 0.09123 3.97823 R13 2.05517 0.00132 0.00000 0.00194 0.00196 2.05713 R14 2.62219 0.00333 0.00000 0.00601 -0.00180 2.62038 R15 2.63909 -0.00586 0.00000 -0.00997 -0.00186 2.63724 R16 2.02447 -0.00076 0.00000 -0.00404 -0.00121 2.02325 R17 2.04796 0.00096 0.00000 0.00090 0.00100 2.04896 R18 2.04732 0.00117 0.00000 0.00122 0.00108 2.04840 R19 2.01829 0.00267 0.00000 0.00165 -0.00057 2.01772 A1 2.08062 -0.00106 0.00000 -0.00606 -0.00613 2.07449 A2 2.08830 -0.00135 0.00000 -0.00602 -0.00608 2.08222 A3 2.11292 0.00236 0.00000 0.01146 0.01154 2.12446 A4 2.08559 -0.00069 0.00000 0.00642 0.00668 2.09227 A5 2.14425 0.00115 0.00000 -0.00308 -0.00335 2.14089 A6 1.65543 -0.00059 0.00000 -0.01363 -0.01231 1.64311 A7 2.05159 -0.00048 0.00000 -0.00525 -0.00577 2.04582 A8 1.56186 -0.00045 0.00000 -0.01376 -0.01313 1.54873 A9 1.59536 -0.00157 0.00000 -0.05976 -0.05712 1.53824 A10 2.14442 0.00017 0.00000 -0.00248 -0.00264 2.14179 A11 2.07417 0.00080 0.00000 0.00590 0.00567 2.07984 A12 1.59159 0.00042 0.00000 -0.00406 -0.00401 1.58758 A13 2.06317 -0.00105 0.00000 -0.00474 -0.00468 2.05849 A14 1.63190 -0.00285 0.00000 -0.02223 -0.02433 1.60757 A15 1.53627 0.00414 0.00000 0.05159 0.05371 1.58999 A16 1.60387 -0.00394 0.00000 -0.05103 -0.05394 1.54994 A17 2.08830 -0.00137 0.00000 -0.00868 -0.00608 2.08222 A18 2.08062 -0.00103 0.00000 -0.00196 -0.00613 2.07449 A19 2.11292 0.00235 0.00000 0.00994 0.01154 2.12446 A20 1.59159 0.00194 0.00000 0.00446 -0.00401 1.58758 A21 1.63190 -0.00292 0.00000 -0.03243 -0.02433 1.60757 A22 2.07417 0.00120 0.00000 0.01058 0.00567 2.07984 A23 2.14442 0.00048 0.00000 -0.00333 -0.00264 2.14179 A24 2.06317 -0.00172 0.00000 -0.00904 -0.00468 2.05849 A25 1.60387 -0.00148 0.00000 -0.06098 -0.05394 1.54994 A26 1.65543 -0.00213 0.00000 -0.01932 -0.01231 1.64311 A27 1.56186 -0.00037 0.00000 -0.00901 -0.01313 1.54873 A28 1.54765 0.00388 0.00000 0.04992 0.05715 1.60481 A29 2.14425 0.00087 0.00000 -0.00111 -0.00335 2.14089 A30 2.08559 -0.00125 0.00000 0.00080 0.00668 2.09227 A31 2.05159 0.00030 0.00000 -0.00094 -0.00577 2.04582 A32 1.59536 -0.00406 0.00000 -0.05033 -0.05712 1.53824 D1 3.09790 -0.00003 0.00000 -0.02174 -0.02177 3.07613 D2 0.02175 0.00038 0.00000 0.01386 0.01399 0.03574 D3 -1.59318 0.00118 0.00000 0.03952 0.03795 -1.55523 D4 -0.09941 -0.00118 0.00000 -0.03470 -0.03457 -0.13398 D5 3.10762 -0.00077 0.00000 0.00090 0.00119 3.10881 D6 1.49269 0.00003 0.00000 0.02656 0.02515 1.51784 D7 -0.02657 -0.00047 0.00000 -0.01097 -0.01102 -0.03759 D8 -3.10987 0.00137 0.00000 0.01637 0.01655 -3.09332 D9 1.63048 -0.00359 0.00000 -0.04032 -0.04277 1.58771 D10 -3.11220 0.00067 0.00000 0.00205 0.00184 -3.11036 D11 0.08768 0.00251 0.00000 0.02939 0.02940 0.11709 D12 -1.45515 -0.00244 0.00000 -0.02730 -0.02991 -1.48506 D13 1.65825 -0.00169 0.00000 0.00386 0.00524 1.66349 D14 -1.54534 -0.00202 0.00000 -0.02981 -0.02855 -1.57388 D15 -2.09190 0.00401 0.00000 0.01610 0.01555 -2.07635 D16 2.04559 0.00293 0.00000 0.02111 0.02041 2.06600 D17 -2.08016 0.00225 0.00000 0.01635 0.02023 -2.05993 D18 2.05574 0.00179 0.00000 0.02140 0.02447 2.08021 D19 -1.57883 -0.00189 0.00000 -0.01165 -0.01153 -1.59036 D20 1.61832 -0.00018 0.00000 0.01436 0.01467 1.63300 D21 -0.00330 0.00084 0.00000 0.01193 0.01368 0.01038 D22 2.08016 -0.00079 0.00000 -0.01653 -0.02023 2.05993 D23 -2.05574 -0.00077 0.00000 -0.02081 -0.02447 -2.08021 D24 0.00635 -0.00160 0.00000 -0.02279 -0.02682 -0.02047 D25 2.09190 -0.00258 0.00000 -0.01831 -0.01555 2.07635 D26 -2.04559 -0.00183 0.00000 -0.02114 -0.02041 -2.06600 D27 0.00639 -0.00160 0.00000 -0.02291 -0.02699 -0.02061 D28 -1.63048 0.00290 0.00000 0.05103 0.04277 -1.58771 D29 3.10987 -0.00009 0.00000 -0.02182 -0.01655 3.09332 D30 0.02657 0.00072 0.00000 0.01499 0.01102 0.03759 D31 1.45515 0.00176 0.00000 0.03622 0.02991 1.48506 D32 -0.08768 -0.00123 0.00000 -0.03663 -0.02940 -0.11709 D33 3.11220 -0.00042 0.00000 0.00018 -0.00184 3.11036 D34 1.59318 -0.00186 0.00000 -0.03142 -0.03795 1.55523 D35 -0.02175 -0.00013 0.00000 -0.00796 -0.01399 -0.03574 D36 -3.09790 0.00128 0.00000 0.01524 0.02177 -3.07613 D37 -1.49269 -0.00072 0.00000 -0.01646 -0.02515 -1.51784 D38 -3.10762 0.00101 0.00000 0.00701 -0.00119 -3.10881 D39 0.09941 0.00243 0.00000 0.03021 0.03457 0.13398 D40 1.57883 0.00133 0.00000 0.02453 0.01153 1.59036 D41 -1.61832 0.00062 0.00000 -0.01040 -0.01467 -1.63300 D42 -0.00331 0.00084 0.00000 0.01196 0.01372 0.01041 D43 -1.65825 0.00112 0.00000 0.00590 -0.00524 -1.66349 D44 1.54534 0.00244 0.00000 0.02789 0.02855 1.57388 Item Value Threshold Converged? Maximum Force 0.013726 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.087357 0.001800 NO RMS Displacement 0.025125 0.001200 NO Predicted change in Energy=-8.623708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014944 -0.677822 -1.485881 2 1 0 -0.690079 -1.056658 -2.223748 3 6 0 0.445796 -1.528602 -0.466988 4 1 0 1.182132 -1.193615 0.229895 5 1 0 0.132038 -2.563833 -0.397420 6 6 0 0.398273 0.653895 -1.534645 7 1 0 0.050743 1.335992 -2.302494 8 1 0 1.125467 1.013464 -0.835926 9 6 0 -0.014944 0.677822 1.485881 10 1 0 0.690079 1.056658 2.223748 11 6 0 -0.398273 -0.653895 1.534645 12 1 0 -1.125467 -1.013464 0.835926 13 1 0 -0.050743 -1.335992 2.302494 14 6 0 -0.445796 1.528602 0.466988 15 1 0 -0.132038 2.563833 0.397420 16 1 0 -1.182132 1.193615 -0.229895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 C 1.395565 2.144562 0.000000 4 H 2.138283 3.089384 1.067733 0.000000 5 H 2.180710 2.506577 1.083968 1.836769 0.000000 6 C 1.386647 2.141346 2.430111 2.672326 3.423147 7 H 2.173381 2.505951 3.425061 3.753923 4.341031 8 H 2.125124 3.083450 2.657098 2.451608 3.738482 9 C 3.266502 4.150370 2.982329 2.552012 3.751901 10 H 4.150370 5.113820 3.739425 3.046521 4.504430 11 C 3.048753 3.791158 2.341815 2.119280 2.768026 12 H 2.608444 3.090798 2.105189 2.392643 2.346510 13 H 3.845683 4.579698 2.820227 2.415764 2.971622 14 C 2.982329 3.739425 3.318696 3.180696 4.222454 15 H 3.751901 4.504430 4.222454 3.984159 5.195621 16 H 2.552012 3.046521 3.180696 3.391167 3.984159 6 7 8 9 10 6 C 0.000000 7 H 1.084262 0.000000 8 H 1.070659 1.846585 0.000000 9 C 3.048753 3.845683 2.608444 0.000000 10 H 3.791158 4.579698 3.090798 1.088587 0.000000 11 C 3.430063 4.345675 3.274366 1.386647 2.141346 12 H 3.274366 4.093054 3.459802 2.125124 3.083450 13 H 4.345675 5.325007 4.093054 2.173381 2.505951 14 C 2.341815 2.820227 2.105189 1.395565 2.144562 15 H 2.768026 2.971622 2.346510 2.180710 2.506577 16 H 2.119280 2.415764 2.392643 2.138283 3.089384 11 12 13 14 15 11 C 0.000000 12 H 1.070659 0.000000 13 H 1.084262 1.846585 0.000000 14 C 2.430111 2.657098 3.425061 0.000000 15 H 3.423147 3.738482 4.341031 1.083968 0.000000 16 H 2.672326 2.451608 3.753923 1.067733 1.836769 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014944 -0.677822 -1.485881 2 1 0 -0.690079 -1.056658 -2.223748 3 6 0 0.445796 -1.528602 -0.466988 4 1 0 1.182132 -1.193615 0.229895 5 1 0 0.132038 -2.563833 -0.397420 6 6 0 0.398273 0.653895 -1.534645 7 1 0 0.050743 1.335992 -2.302494 8 1 0 1.125467 1.013464 -0.835926 9 6 0 -0.014944 0.677822 1.485881 10 1 0 0.690079 1.056658 2.223748 11 6 0 -0.398273 -0.653895 1.534645 12 1 0 -1.125467 -1.013464 0.835926 13 1 0 -0.050743 -1.335992 2.302494 14 6 0 -0.445796 1.528602 0.466988 15 1 0 -0.132038 2.563833 0.397420 16 1 0 -1.182132 1.193615 -0.229895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7159716 3.2004899 2.0873750 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2761939147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001142 0.003011 -0.000773 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508657005 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007627686 -0.006733632 0.002868397 2 1 -0.002404029 0.000479573 0.000823646 3 6 0.001200996 0.002764987 -0.006574037 4 1 0.018146027 -0.006015340 -0.005760655 5 1 -0.000147305 -0.000889688 -0.001050608 6 6 0.004186984 -0.002608152 0.002803699 7 1 -0.000953987 0.000754724 0.000243471 8 1 0.017220286 0.000512860 -0.010371868 9 6 -0.007627686 0.006733632 -0.002868397 10 1 0.002404029 -0.000479573 -0.000823646 11 6 -0.004186984 0.002608152 -0.002803699 12 1 -0.017220286 -0.000512860 0.010371868 13 1 0.000953987 -0.000754724 -0.000243471 14 6 -0.001200996 -0.002764987 0.006574037 15 1 0.000147305 0.000889688 0.001050608 16 1 -0.018146027 0.006015340 0.005760655 ------------------------------------------------------------------- Cartesian Forces: Max 0.018146027 RMS 0.006485301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011729469 RMS 0.002961326 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 --- -0.01482 0.00105 0.00725 0.00934 0.01066 Eigenvalues --- 0.01276 0.01308 0.01483 0.01821 0.01880 Eigenvalues --- 0.02166 0.02290 0.02609 0.02948 0.03229 Eigenvalues --- 0.03664 0.04305 0.04666 0.05724 0.06231 Eigenvalues --- 0.07040 0.07293 0.07944 0.08647 0.11255 Eigenvalues --- 0.11524 0.13692 0.16933 0.27139 0.30104 Eigenvalues --- 0.32543 0.33844 0.37175 0.38121 0.38938 Eigenvalues --- 0.40030 0.40053 0.40089 0.40135 0.40478 Eigenvalues --- 0.40987 0.47151 Eigenvectors required to have negative eigenvalues: R8 A28 A32 A15 A16 1 -0.30291 0.23549 -0.23484 0.23362 -0.23286 A25 A9 D40 D19 D15 1 0.22186 0.21985 -0.16101 -0.15642 0.14974 RFO step: Lambda0=1.738192238D-04 Lambda=-2.33155533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.02770942 RMS(Int)= 0.00057926 Iteration 2 RMS(Cart)= 0.00065591 RMS(Int)= 0.00023974 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023974 ClnCor: largest displacement from symmetrization is 3.53D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00083 0.00000 0.00127 0.00127 2.05840 R2 2.63724 -0.00573 0.00000 -0.00129 -0.00129 2.63595 R3 2.62038 0.00387 0.00000 -0.00072 -0.00075 2.61964 R4 2.01772 -0.00011 0.00000 -0.00059 -0.00040 2.01732 R5 2.04840 0.00082 0.00000 0.00076 0.00076 2.04917 R6 3.97823 0.00733 0.00000 0.07076 0.08331 4.06154 R7 4.00486 0.00713 0.00000 0.06631 0.08699 4.09185 R8 4.52144 0.01023 0.00000 0.18056 0.18785 4.70929 R9 2.04896 0.00061 0.00000 0.00066 0.00066 2.04962 R10 2.02325 0.00173 0.00000 -0.00101 -0.00102 2.02223 R11 4.00486 0.01159 0.00000 0.10146 0.08699 4.09185 R12 3.97823 0.01173 0.00000 0.10459 0.08331 4.06154 R13 2.05713 0.00083 0.00000 0.00124 0.00127 2.05840 R14 2.62038 0.00364 0.00000 0.00622 -0.00075 2.61964 R15 2.63724 -0.00549 0.00000 -0.00852 -0.00129 2.63595 R16 2.02325 -0.00091 0.00000 -0.00375 -0.00102 2.02223 R17 2.04896 0.00061 0.00000 0.00057 0.00066 2.04962 R18 2.04840 0.00082 0.00000 0.00089 0.00076 2.04917 R19 2.01772 0.00257 0.00000 0.00171 -0.00040 2.01732 A1 2.07449 -0.00071 0.00000 -0.00454 -0.00460 2.06989 A2 2.08222 -0.00099 0.00000 -0.00482 -0.00486 2.07736 A3 2.12446 0.00164 0.00000 0.00850 0.00852 2.13298 A4 2.09227 -0.00049 0.00000 0.00534 0.00547 2.09774 A5 2.14089 0.00075 0.00000 -0.00371 -0.00401 2.13689 A6 1.64311 -0.00079 0.00000 -0.01559 -0.01460 1.62851 A7 2.04582 -0.00033 0.00000 -0.00504 -0.00558 2.04024 A8 1.54873 -0.00052 0.00000 -0.01411 -0.01355 1.53518 A9 1.53824 -0.00232 0.00000 -0.06687 -0.06456 1.47368 A10 2.14179 -0.00015 0.00000 -0.00308 -0.00328 2.13850 A11 2.07984 0.00091 0.00000 0.00541 0.00504 2.08489 A12 1.58758 0.00014 0.00000 -0.00648 -0.00633 1.58125 A13 2.05849 -0.00091 0.00000 -0.00488 -0.00486 2.05363 A14 1.60757 -0.00261 0.00000 -0.02148 -0.02338 1.58418 A15 1.58999 0.00450 0.00000 0.06038 0.06216 1.65214 A16 1.54994 -0.00433 0.00000 -0.06025 -0.06285 1.48709 A17 2.08222 -0.00101 0.00000 -0.00721 -0.00486 2.07736 A18 2.07449 -0.00067 0.00000 -0.00086 -0.00460 2.06989 A19 2.12446 0.00162 0.00000 0.00711 0.00852 2.13298 A20 1.58758 0.00151 0.00000 0.00162 -0.00633 1.58125 A21 1.60757 -0.00270 0.00000 -0.03092 -0.02338 1.58418 A22 2.07984 0.00133 0.00000 0.00929 0.00504 2.08489 A23 2.14179 0.00010 0.00000 -0.00384 -0.00328 2.13850 A24 2.05849 -0.00152 0.00000 -0.00857 -0.00486 2.05363 A25 1.54994 -0.00223 0.00000 -0.06850 -0.06285 1.48709 A26 1.64311 -0.00218 0.00000 -0.02117 -0.01460 1.62851 A27 1.54873 -0.00041 0.00000 -0.00953 -0.01355 1.53518 A28 1.60481 0.00424 0.00000 0.05864 0.06451 1.66931 A29 2.14089 0.00054 0.00000 -0.00189 -0.00401 2.13689 A30 2.09227 -0.00104 0.00000 0.00062 0.00547 2.09774 A31 2.04582 0.00036 0.00000 -0.00128 -0.00558 2.04024 A32 1.53824 -0.00444 0.00000 -0.05919 -0.06456 1.47368 D1 3.07613 -0.00036 0.00000 -0.02438 -0.02444 3.05169 D2 0.03574 0.00049 0.00000 0.01683 0.01696 0.05270 D3 -1.55523 0.00155 0.00000 0.04397 0.04267 -1.51255 D4 -0.13398 -0.00140 0.00000 -0.03924 -0.03915 -0.17313 D5 3.10881 -0.00055 0.00000 0.00197 0.00226 3.11107 D6 1.51784 0.00051 0.00000 0.02911 0.02797 1.54581 D7 -0.03759 -0.00063 0.00000 -0.01502 -0.01507 -0.05266 D8 -3.09332 0.00161 0.00000 0.02084 0.02101 -3.07231 D9 1.58771 -0.00365 0.00000 -0.04491 -0.04703 1.54068 D10 -3.11036 0.00040 0.00000 -0.00011 -0.00031 -3.11068 D11 0.11709 0.00264 0.00000 0.03575 0.03576 0.15285 D12 -1.48506 -0.00262 0.00000 -0.03000 -0.03228 -1.51734 D13 1.66349 -0.00123 0.00000 0.00895 0.01024 1.67373 D14 -1.57388 -0.00198 0.00000 -0.03002 -0.02888 -1.60277 D15 -2.07635 0.00334 0.00000 0.01316 0.01254 -2.06381 D16 2.06600 0.00264 0.00000 0.01821 0.01746 2.08347 D17 -2.05993 0.00152 0.00000 0.01257 0.01619 -2.04373 D18 2.08021 0.00146 0.00000 0.01768 0.02048 2.10069 D19 -1.59036 -0.00204 0.00000 -0.01673 -0.01671 -1.60707 D20 1.63300 0.00007 0.00000 0.01736 0.01757 1.65057 D21 0.01038 0.00067 0.00000 0.00980 0.01147 0.02184 D22 2.05993 -0.00030 0.00000 -0.01284 -0.01619 2.04373 D23 -2.08021 -0.00056 0.00000 -0.01722 -0.02048 -2.10069 D24 -0.02047 -0.00135 0.00000 -0.01986 -0.02357 -0.04404 D25 2.07635 -0.00214 0.00000 -0.01500 -0.01254 2.06381 D26 -2.06600 -0.00168 0.00000 -0.01801 -0.01746 -2.08347 D27 -0.02061 -0.00136 0.00000 -0.01998 -0.02378 -0.04438 D28 -1.58771 0.00310 0.00000 0.05453 0.04703 -1.54068 D29 3.09332 -0.00053 0.00000 -0.02534 -0.02101 3.07231 D30 0.03759 0.00087 0.00000 0.01860 0.01507 0.05266 D31 1.48506 0.00207 0.00000 0.03800 0.03228 1.51734 D32 -0.11709 -0.00156 0.00000 -0.04188 -0.03576 -0.15285 D33 3.11036 -0.00015 0.00000 0.00206 0.00031 3.11068 D34 1.55523 -0.00209 0.00000 -0.03673 -0.04267 1.51255 D35 -0.03574 -0.00025 0.00000 -0.01161 -0.01696 -0.05270 D36 -3.07613 0.00143 0.00000 0.01901 0.02444 -3.05169 D37 -1.51784 -0.00106 0.00000 -0.02002 -0.02797 -1.54581 D38 -3.10881 0.00078 0.00000 0.00510 -0.00226 -3.11107 D39 0.13398 0.00246 0.00000 0.03572 0.03915 0.17313 D40 1.59036 0.00163 0.00000 0.02860 0.01671 1.60707 D41 -1.63300 0.00037 0.00000 -0.01306 -0.01757 -1.65057 D42 0.01041 0.00066 0.00000 0.00983 0.01154 0.02196 D43 -1.66349 0.00082 0.00000 0.00019 -0.01024 -1.67373 D44 1.57388 0.00239 0.00000 0.02922 0.02888 1.60277 Item Value Threshold Converged? Maximum Force 0.011729 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.089536 0.001800 NO RMS Displacement 0.027487 0.001200 NO Predicted change in Energy=-8.137168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024349 -0.671095 -1.459506 2 1 0 -0.702497 -1.042512 -2.180772 3 6 0 0.458234 -1.527426 -0.447509 4 1 0 1.229512 -1.218809 0.222927 5 1 0 0.135424 -2.560540 -0.381679 6 6 0 0.412001 0.658517 -1.519114 7 1 0 0.055656 1.336001 -2.287498 8 1 0 1.172223 1.015251 -0.855819 9 6 0 -0.024349 0.671095 1.459506 10 1 0 0.702497 1.042512 2.180772 11 6 0 -0.412001 -0.658517 1.519114 12 1 0 -1.172223 -1.015251 0.855819 13 1 0 -0.055656 -1.336001 2.287498 14 6 0 -0.458234 1.527426 0.447509 15 1 0 -0.135424 2.560540 0.381679 16 1 0 -1.229512 1.218809 -0.222927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089258 0.000000 3 C 1.394883 2.141644 0.000000 4 H 2.140792 3.088934 1.067520 0.000000 5 H 2.178085 2.498651 1.084373 1.833799 0.000000 6 C 1.386252 2.138551 2.434917 2.688379 3.425286 7 H 2.171402 2.498702 3.427367 3.769248 4.338380 8 H 2.127396 3.082931 2.672397 2.481531 3.753137 9 C 3.213171 4.080191 2.950099 2.583221 3.722761 10 H 4.080191 5.034323 3.684035 3.037182 4.457546 11 C 3.010437 3.731085 2.319465 2.165315 2.744153 12 H 2.628870 3.072828 2.149274 2.492051 2.372606 13 H 3.806381 4.524376 2.789443 2.434716 2.942875 14 C 2.950099 3.684035 3.312567 3.231212 4.213247 15 H 3.722761 4.457546 4.213247 4.021409 5.184740 16 H 2.583221 3.037182 3.231212 3.491070 4.021409 6 7 8 9 10 6 C 0.000000 7 H 1.084611 0.000000 8 H 1.070120 1.843721 0.000000 9 C 3.010437 3.806381 2.628870 0.000000 10 H 3.731085 4.524376 3.072828 1.089258 0.000000 11 C 3.412387 4.322858 3.309315 1.386252 2.138551 12 H 3.309315 4.112969 3.542466 2.127396 3.082931 13 H 4.322858 5.299300 4.112969 2.171402 2.498702 14 C 2.319465 2.789443 2.149274 1.394883 2.141644 15 H 2.744153 2.942875 2.372606 2.178085 2.498651 16 H 2.165315 2.434716 2.492051 2.140792 3.088934 11 12 13 14 15 11 C 0.000000 12 H 1.070120 0.000000 13 H 1.084611 1.843721 0.000000 14 C 2.434917 2.672397 3.427367 0.000000 15 H 3.425286 3.753137 4.338380 1.084373 0.000000 16 H 2.688379 2.481531 3.769248 1.067520 1.833799 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024349 -0.671095 -1.459506 2 1 0 -0.702497 -1.042512 -2.180772 3 6 0 0.458234 -1.527426 -0.447509 4 1 0 1.229512 -1.218809 0.222927 5 1 0 0.135424 -2.560540 -0.381679 6 6 0 0.412001 0.658517 -1.519114 7 1 0 0.055656 1.336001 -2.287498 8 1 0 1.172223 1.015251 -0.855819 9 6 0 -0.024349 0.671095 1.459506 10 1 0 0.702497 1.042512 2.180772 11 6 0 -0.412001 -0.658517 1.519114 12 1 0 -1.172223 -1.015251 0.855819 13 1 0 -0.055656 -1.336001 2.287498 14 6 0 -0.458234 1.527426 0.447509 15 1 0 -0.135424 2.560540 0.381679 16 1 0 -1.229512 1.218809 -0.222927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6707674 3.2717787 2.1189542 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7439486028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.01D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001055 0.003145 -0.000861 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516814857 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006867726 -0.007316419 0.001155892 2 1 -0.002274329 0.000633366 0.001147919 3 6 0.000117282 0.003343225 -0.003605689 4 1 0.017352363 -0.005251557 -0.005409711 5 1 -0.000010169 -0.000737863 -0.001248448 6 6 0.002810919 -0.000934078 0.005163445 7 1 -0.000567880 0.000435356 0.000067870 8 1 0.016570326 0.000310399 -0.009631984 9 6 -0.006867726 0.007316419 -0.001155892 10 1 0.002274329 -0.000633366 -0.001147919 11 6 -0.002810919 0.000934078 -0.005163445 12 1 -0.016570326 -0.000310399 0.009631984 13 1 0.000567880 -0.000435356 -0.000067870 14 6 -0.000117282 -0.003343225 0.003605689 15 1 0.000010169 0.000737863 0.001248448 16 1 -0.017352363 0.005251557 0.005409711 ------------------------------------------------------------------- Cartesian Forces: Max 0.017352363 RMS 0.006112028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010176271 RMS 0.002759687 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 --- -0.01478 -0.00009 0.00724 0.00932 0.01063 Eigenvalues --- 0.01275 0.01309 0.01489 0.01816 0.01877 Eigenvalues --- 0.02159 0.02305 0.02604 0.02944 0.03210 Eigenvalues --- 0.03656 0.04241 0.04614 0.05728 0.06206 Eigenvalues --- 0.07005 0.07238 0.07857 0.08588 0.11236 Eigenvalues --- 0.11505 0.13638 0.16855 0.27105 0.29714 Eigenvalues --- 0.32205 0.33722 0.37113 0.38084 0.38922 Eigenvalues --- 0.40030 0.40052 0.40088 0.40133 0.40477 Eigenvalues --- 0.40979 0.47148 Eigenvectors required to have negative eigenvalues: R8 A28 A32 A15 A16 1 0.29783 -0.23320 0.23164 -0.23114 0.22979 A25 A9 D40 D19 D15 1 -0.22173 -0.21954 0.16390 0.15924 -0.15054 RFO step: Lambda0=1.164280210D-04 Lambda=-2.26873840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.02996436 RMS(Int)= 0.00064876 Iteration 2 RMS(Cart)= 0.00072443 RMS(Int)= 0.00025420 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00025420 ClnCor: largest displacement from symmetrization is 3.09D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00054 0.00000 0.00083 0.00083 2.05923 R2 2.63595 -0.00528 0.00000 -0.00107 -0.00107 2.63487 R3 2.61964 0.00394 0.00000 0.00045 0.00043 2.62006 R4 2.01732 -0.00011 0.00000 -0.00005 0.00019 2.01751 R5 2.04917 0.00063 0.00000 0.00065 0.00065 2.04982 R6 4.06154 0.00590 0.00000 0.06354 0.07703 4.13857 R7 4.09185 0.00573 0.00000 0.05867 0.07714 4.16899 R8 4.70929 0.00992 0.00000 0.18088 0.18999 4.89928 R9 2.04962 0.00041 0.00000 0.00051 0.00051 2.05013 R10 2.02223 0.00176 0.00000 -0.00041 -0.00040 2.02184 R11 4.09185 0.01008 0.00000 0.09232 0.07714 4.16899 R12 4.06154 0.01018 0.00000 0.09583 0.07703 4.13857 R13 2.05840 0.00054 0.00000 0.00080 0.00083 2.05923 R14 2.61964 0.00376 0.00000 0.00600 0.00043 2.62006 R15 2.63595 -0.00509 0.00000 -0.00683 -0.00107 2.63487 R16 2.02223 -0.00095 0.00000 -0.00300 -0.00040 2.02184 R17 2.04962 0.00041 0.00000 0.00044 0.00051 2.05013 R18 2.04917 0.00063 0.00000 0.00075 0.00065 2.04982 R19 2.01732 0.00263 0.00000 0.00219 0.00019 2.01751 A1 2.06989 -0.00044 0.00000 -0.00301 -0.00306 2.06683 A2 2.07736 -0.00071 0.00000 -0.00371 -0.00374 2.07362 A3 2.13298 0.00107 0.00000 0.00547 0.00542 2.13841 A4 2.09774 -0.00037 0.00000 0.00359 0.00356 2.10130 A5 2.13689 0.00045 0.00000 -0.00401 -0.00433 2.13256 A6 1.62851 -0.00091 0.00000 -0.01649 -0.01608 1.61243 A7 2.04024 -0.00024 0.00000 -0.00502 -0.00559 2.03465 A8 1.53518 -0.00056 0.00000 -0.01376 -0.01324 1.52194 A9 1.47368 -0.00293 0.00000 -0.07204 -0.07040 1.40328 A10 2.13850 -0.00037 0.00000 -0.00360 -0.00388 2.13463 A11 2.08489 0.00092 0.00000 0.00444 0.00391 2.08880 A12 1.58125 -0.00008 0.00000 -0.00809 -0.00772 1.57352 A13 2.05363 -0.00081 0.00000 -0.00536 -0.00540 2.04823 A14 1.58418 -0.00238 0.00000 -0.02047 -0.02208 1.56211 A15 1.65214 0.00480 0.00000 0.06838 0.06958 1.72172 A16 1.48709 -0.00464 0.00000 -0.06848 -0.07044 1.41664 A17 2.07736 -0.00073 0.00000 -0.00573 -0.00374 2.07362 A18 2.06989 -0.00040 0.00000 0.00006 -0.00306 2.06683 A19 2.13298 0.00106 0.00000 0.00431 0.00542 2.13841 A20 1.58125 0.00117 0.00000 -0.00048 -0.00772 1.57352 A21 1.58418 -0.00249 0.00000 -0.02872 -0.02208 1.56211 A22 2.08489 0.00135 0.00000 0.00728 0.00391 2.08880 A23 2.13850 -0.00018 0.00000 -0.00410 -0.00388 2.13463 A24 2.05363 -0.00136 0.00000 -0.00828 -0.00540 2.04823 A25 1.48709 -0.00284 0.00000 -0.07400 -0.07044 1.41664 A26 1.62851 -0.00217 0.00000 -0.02210 -0.01608 1.61243 A27 1.53518 -0.00044 0.00000 -0.00951 -0.01324 1.52194 A28 1.66931 0.00453 0.00000 0.06652 0.07025 1.73956 A29 2.13689 0.00029 0.00000 -0.00260 -0.00433 2.13256 A30 2.09774 -0.00089 0.00000 0.00008 0.00356 2.10130 A31 2.04024 0.00037 0.00000 -0.00203 -0.00559 2.03465 A32 1.47368 -0.00474 0.00000 -0.06712 -0.07040 1.40328 D1 3.05169 -0.00066 0.00000 -0.02637 -0.02646 3.02524 D2 0.05270 0.00065 0.00000 0.02042 0.02053 0.07323 D3 -1.51255 0.00187 0.00000 0.04743 0.04653 -1.46602 D4 -0.17313 -0.00169 0.00000 -0.04429 -0.04423 -0.21736 D5 3.11107 -0.00038 0.00000 0.00250 0.00275 3.11382 D6 1.54581 0.00084 0.00000 0.02951 0.02875 1.57456 D7 -0.05266 -0.00083 0.00000 -0.01961 -0.01965 -0.07231 D8 -3.07231 0.00183 0.00000 0.02522 0.02537 -3.04695 D9 1.54068 -0.00371 0.00000 -0.04914 -0.05075 1.48993 D10 -3.11068 0.00019 0.00000 -0.00165 -0.00184 -3.11252 D11 0.15285 0.00285 0.00000 0.04317 0.04318 0.19603 D12 -1.51734 -0.00269 0.00000 -0.03119 -0.03294 -1.55028 D13 1.67373 -0.00077 0.00000 0.01404 0.01515 1.68888 D14 -1.60277 -0.00196 0.00000 -0.03019 -0.02924 -1.63201 D15 -2.06381 0.00277 0.00000 0.01069 0.00979 -2.05402 D16 2.08347 0.00234 0.00000 0.01525 0.01425 2.09772 D17 -2.04373 0.00094 0.00000 0.00916 0.01194 -2.03180 D18 2.10069 0.00115 0.00000 0.01386 0.01607 2.11676 D19 -1.60707 -0.00222 0.00000 -0.02248 -0.02255 -1.62963 D20 1.65057 0.00029 0.00000 0.02010 0.02020 1.67077 D21 0.02184 0.00053 0.00000 0.00770 0.00930 0.03114 D22 2.04373 0.00007 0.00000 -0.00891 -0.01194 2.03180 D23 -2.10069 -0.00036 0.00000 -0.01313 -0.01607 -2.11676 D24 -0.04404 -0.00113 0.00000 -0.01657 -0.02001 -0.06405 D25 2.06381 -0.00179 0.00000 -0.01149 -0.00979 2.05402 D26 -2.08347 -0.00151 0.00000 -0.01441 -0.01425 -2.09772 D27 -0.04438 -0.00113 0.00000 -0.01666 -0.02019 -0.06457 D28 -1.54068 0.00327 0.00000 0.05703 0.05075 -1.48993 D29 3.07231 -0.00091 0.00000 -0.02815 -0.02537 3.04695 D30 0.05266 0.00106 0.00000 0.02256 0.01965 0.07231 D31 1.51734 0.00225 0.00000 0.03769 0.03294 1.55028 D32 -0.15285 -0.00193 0.00000 -0.04749 -0.04318 -0.19603 D33 3.11068 0.00004 0.00000 0.00322 0.00184 3.11252 D34 1.51255 -0.00230 0.00000 -0.04160 -0.04653 1.46602 D35 -0.05270 -0.00042 0.00000 -0.01614 -0.02053 -0.07323 D36 -3.05169 0.00155 0.00000 0.02279 0.02646 -3.02524 D37 -1.54581 -0.00127 0.00000 -0.02207 -0.02875 -1.57456 D38 -3.11107 0.00061 0.00000 0.00338 -0.00275 -3.11382 D39 0.17313 0.00258 0.00000 0.04232 0.04423 0.21736 D40 1.60707 0.00195 0.00000 0.03250 0.02255 1.62963 D41 -1.65057 0.00015 0.00000 -0.01554 -0.02020 -1.67077 D42 0.02196 0.00053 0.00000 0.00775 0.00941 0.03137 D43 -1.67373 0.00051 0.00000 -0.00625 -0.01515 -1.68888 D44 1.60277 0.00238 0.00000 0.03065 0.02924 1.63201 Item Value Threshold Converged? Maximum Force 0.010176 0.000450 NO RMS Force 0.002760 0.000300 NO Maximum Displacement 0.092090 0.001800 NO RMS Displacement 0.029908 0.001200 NO Predicted change in Energy=-7.938931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032316 -0.662250 -1.429016 2 1 0 -0.717210 -1.024750 -2.132040 3 6 0 0.469871 -1.522941 -0.423099 4 1 0 1.276982 -1.240585 0.216168 5 1 0 0.139373 -2.554203 -0.360818 6 6 0 0.424978 0.665737 -1.496761 7 1 0 0.061652 1.339265 -2.265735 8 1 0 1.220879 1.015318 -0.873028 9 6 0 -0.032316 0.662250 1.429016 10 1 0 0.717210 1.024750 2.132040 11 6 0 -0.424978 -0.665737 1.496761 12 1 0 -1.220879 -1.015318 0.873028 13 1 0 -0.061652 -1.339265 2.265735 14 6 0 -0.469871 1.522941 0.423099 15 1 0 -0.139373 2.554203 0.360818 16 1 0 -1.276982 1.240585 -0.216168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089697 0.000000 3 C 1.394315 2.139588 0.000000 4 H 2.142498 3.088280 1.067622 0.000000 5 H 2.175315 2.492025 1.084716 1.831027 0.000000 6 C 1.386478 2.136801 2.438253 2.700760 3.426361 7 H 2.169567 2.492603 3.428436 3.780542 4.335187 8 H 2.129798 3.082722 2.684997 2.505713 3.764770 9 C 3.150686 3.999521 2.908192 2.608840 3.684908 10 H 3.999521 4.943723 3.616718 3.019215 4.399675 11 C 2.961301 3.658209 2.285042 2.206137 2.708394 12 H 2.644723 3.047000 2.190037 2.592590 2.396002 13 H 3.757441 4.457477 2.747014 2.449981 2.900908 14 C 2.908192 3.616718 3.297964 3.275881 4.196285 15 H 3.684908 4.399675 4.196285 4.053074 5.166650 16 H 2.608840 3.019215 3.275881 3.586901 4.053074 6 7 8 9 10 6 C 0.000000 7 H 1.084881 0.000000 8 H 1.069910 1.840755 0.000000 9 C 2.961301 3.757441 2.644723 0.000000 10 H 3.658209 4.457477 3.047000 1.089697 0.000000 11 C 3.384734 4.291062 3.339265 1.386478 2.136801 12 H 3.339265 4.128048 3.624138 2.129798 3.082722 13 H 4.291062 5.265353 4.128048 2.169567 2.492603 14 C 2.285042 2.747014 2.190037 1.394315 2.139588 15 H 2.708394 2.900908 2.396002 2.175315 2.492025 16 H 2.206137 2.449981 2.592590 2.142498 3.088280 11 12 13 14 15 11 C 0.000000 12 H 1.069910 0.000000 13 H 1.084881 1.840755 0.000000 14 C 2.438253 2.684997 3.428436 0.000000 15 H 3.426361 3.764770 4.335187 1.084716 0.000000 16 H 2.700760 2.505713 3.780542 1.067622 1.831027 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032316 -0.662250 -1.429016 2 1 0 -0.717210 -1.024750 -2.132040 3 6 0 0.469871 -1.522941 -0.423099 4 1 0 1.276982 -1.240585 0.216168 5 1 0 0.139373 -2.554203 -0.360818 6 6 0 0.424978 0.665737 -1.496761 7 1 0 0.061652 1.339265 -2.265735 8 1 0 1.220879 1.015318 -0.873028 9 6 0 -0.032316 0.662250 1.429016 10 1 0 0.717210 1.024750 2.132040 11 6 0 -0.424978 -0.665737 1.496761 12 1 0 -1.220879 -1.015318 0.873028 13 1 0 -0.061652 -1.339265 2.265735 14 6 0 -0.469871 1.522941 0.423099 15 1 0 -0.139373 2.554203 0.360818 16 1 0 -1.276982 1.240585 -0.216168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297889 3.3700994 2.1627030 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5506097023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000902 0.003324 -0.000892 Ang= 0.41 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524725267 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006629970 -0.007602330 -0.000844135 2 1 -0.002220325 0.000760923 0.001423347 3 6 -0.001026719 0.003840423 -0.000824993 4 1 0.016659688 -0.004680391 -0.005194745 5 1 0.000155572 -0.000678326 -0.001425465 6 6 0.001370710 0.000302212 0.007182815 7 1 -0.000213644 0.000194328 -0.000164823 8 1 0.015938424 0.000082264 -0.009028740 9 6 -0.006629970 0.007602330 0.000844135 10 1 0.002220325 -0.000760923 -0.001423347 11 6 -0.001370710 -0.000302212 -0.007182815 12 1 -0.015938424 -0.000082264 0.009028740 13 1 0.000213644 -0.000194328 0.000164823 14 6 0.001026719 -0.003840423 0.000824993 15 1 -0.000155572 0.000678326 0.001425465 16 1 -0.016659688 0.004680391 0.005194745 ------------------------------------------------------------------- Cartesian Forces: Max 0.016659688 RMS 0.005932494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554203 RMS 0.002596427 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01473 -0.00016 0.00722 0.00929 0.01058 Eigenvalues --- 0.01274 0.01310 0.01498 0.01810 0.01872 Eigenvalues --- 0.02154 0.02334 0.02602 0.02943 0.03185 Eigenvalues --- 0.03644 0.04159 0.04541 0.05706 0.06169 Eigenvalues --- 0.06956 0.07159 0.07730 0.08505 0.11209 Eigenvalues --- 0.11477 0.13568 0.16750 0.27057 0.29174 Eigenvalues --- 0.31748 0.33559 0.37100 0.38031 0.38903 Eigenvalues --- 0.40029 0.40051 0.40086 0.40130 0.40476 Eigenvalues --- 0.40969 0.47146 Eigenvectors required to have negative eigenvalues: R8 A28 A15 A32 A16 1 -0.29331 0.23023 0.22817 -0.22810 -0.22625 A25 A9 D40 D19 D15 1 0.22252 0.22033 -0.16744 -0.16198 0.15093 RFO step: Lambda0=6.157852072D-05 Lambda=-2.18028132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03177656 RMS(Int)= 0.00073013 Iteration 2 RMS(Cart)= 0.00078039 RMS(Int)= 0.00027484 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00027484 ClnCor: largest displacement from symmetrization is 2.37D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00036 0.00000 0.00050 0.00050 2.05972 R2 2.63487 -0.00460 0.00000 -0.00089 -0.00090 2.63397 R3 2.62006 0.00379 0.00000 0.00181 0.00180 2.62186 R4 2.01751 0.00003 0.00000 0.00086 0.00115 2.01867 R5 2.04982 0.00051 0.00000 0.00064 0.00064 2.05046 R6 4.13857 0.00477 0.00000 0.05844 0.07206 4.21063 R7 4.16899 0.00466 0.00000 0.05382 0.06848 4.23747 R8 4.89928 0.00955 0.00000 0.17964 0.19035 5.08964 R9 2.05013 0.00031 0.00000 0.00047 0.00047 2.05060 R10 2.02184 0.00194 0.00000 0.00062 0.00064 2.02248 R11 4.16899 0.00888 0.00000 0.08338 0.06848 4.23747 R12 4.13857 0.00891 0.00000 0.08672 0.07206 4.21063 R13 2.05923 0.00036 0.00000 0.00047 0.00050 2.05972 R14 2.62006 0.00365 0.00000 0.00514 0.00180 2.62186 R15 2.63487 -0.00446 0.00000 -0.00429 -0.00090 2.63397 R16 2.02184 -0.00083 0.00000 -0.00161 0.00064 2.02248 R17 2.05013 0.00031 0.00000 0.00044 0.00047 2.05060 R18 2.04982 0.00051 0.00000 0.00068 0.00064 2.05046 R19 2.01751 0.00283 0.00000 0.00290 0.00115 2.01867 A1 2.06683 -0.00021 0.00000 -0.00140 -0.00144 2.06539 A2 2.07362 -0.00046 0.00000 -0.00251 -0.00254 2.07109 A3 2.13841 0.00058 0.00000 0.00191 0.00177 2.14018 A4 2.10130 -0.00025 0.00000 0.00119 0.00093 2.10223 A5 2.13256 0.00019 0.00000 -0.00416 -0.00452 2.12804 A6 1.61243 -0.00093 0.00000 -0.01587 -0.01639 1.59604 A7 2.03465 -0.00021 0.00000 -0.00542 -0.00605 2.02860 A8 1.52194 -0.00055 0.00000 -0.01181 -0.01128 1.51066 A9 1.40328 -0.00334 0.00000 -0.07558 -0.07511 1.32817 A10 2.13463 -0.00052 0.00000 -0.00421 -0.00457 2.13005 A11 2.08880 0.00084 0.00000 0.00278 0.00201 2.09081 A12 1.57352 -0.00020 0.00000 -0.00841 -0.00768 1.56584 A13 2.04823 -0.00074 0.00000 -0.00627 -0.00646 2.04177 A14 1.56211 -0.00211 0.00000 -0.01837 -0.01952 1.54258 A15 1.72172 0.00494 0.00000 0.07577 0.07609 1.79781 A16 1.41664 -0.00478 0.00000 -0.07598 -0.07682 1.33983 A17 2.07362 -0.00049 0.00000 -0.00396 -0.00254 2.07109 A18 2.06683 -0.00017 0.00000 0.00073 -0.00144 2.06539 A19 2.13841 0.00057 0.00000 0.00114 0.00177 2.14018 A20 1.57352 0.00092 0.00000 -0.00168 -0.00768 1.56584 A21 1.56211 -0.00223 0.00000 -0.02466 -0.01952 1.54258 A22 2.08880 0.00127 0.00000 0.00437 0.00201 2.09081 A23 2.13463 -0.00039 0.00000 -0.00424 -0.00457 2.13005 A24 2.04823 -0.00122 0.00000 -0.00816 -0.00646 2.04177 A25 1.41664 -0.00325 0.00000 -0.07752 -0.07682 1.33983 A26 1.61243 -0.00206 0.00000 -0.02142 -0.01639 1.59604 A27 1.52194 -0.00042 0.00000 -0.00814 -0.01128 1.51066 A28 1.73956 0.00467 0.00000 0.07409 0.07482 1.81438 A29 2.13256 0.00008 0.00000 -0.00348 -0.00452 2.12804 A30 2.10130 -0.00076 0.00000 -0.00075 0.00093 2.10223 A31 2.03465 0.00031 0.00000 -0.00361 -0.00605 2.02860 A32 1.40328 -0.00488 0.00000 -0.07461 -0.07511 1.32817 D1 3.02524 -0.00090 0.00000 -0.02816 -0.02826 2.99697 D2 0.07323 0.00088 0.00000 0.02609 0.02616 0.09939 D3 -1.46602 0.00210 0.00000 0.05011 0.04975 -1.41627 D4 -0.21736 -0.00204 0.00000 -0.05157 -0.05156 -0.26892 D5 3.11382 -0.00026 0.00000 0.00268 0.00287 3.11669 D6 1.57456 0.00096 0.00000 0.02670 0.02645 1.60102 D7 -0.07231 -0.00108 0.00000 -0.02637 -0.02640 -0.09871 D8 -3.04695 0.00197 0.00000 0.02957 0.02968 -3.01727 D9 1.48993 -0.00370 0.00000 -0.05341 -0.05424 1.43569 D10 -3.11252 0.00006 0.00000 -0.00294 -0.00310 -3.11562 D11 0.19603 0.00310 0.00000 0.05300 0.05298 0.24901 D12 -1.55028 -0.00257 0.00000 -0.02998 -0.03093 -1.58121 D13 1.68888 -0.00031 0.00000 0.01976 0.02056 1.70944 D14 -1.63201 -0.00195 0.00000 -0.03146 -0.03077 -1.66277 D15 -2.05402 0.00225 0.00000 0.00828 0.00683 -2.04719 D16 2.09772 0.00204 0.00000 0.01216 0.01070 2.10842 D17 -2.03180 0.00048 0.00000 0.00609 0.00715 -2.02465 D18 2.11676 0.00087 0.00000 0.01027 0.01130 2.12806 D19 -1.62963 -0.00240 0.00000 -0.02956 -0.02971 -1.65934 D20 1.67077 0.00049 0.00000 0.02352 0.02346 1.69424 D21 0.03114 0.00043 0.00000 0.00558 0.00707 0.03821 D22 2.03180 0.00033 0.00000 -0.00455 -0.00715 2.02465 D23 -2.11676 -0.00018 0.00000 -0.00865 -0.01130 -2.12806 D24 -0.06405 -0.00093 0.00000 -0.01280 -0.01593 -0.07999 D25 2.05402 -0.00146 0.00000 -0.00714 -0.00683 2.04719 D26 -2.09772 -0.00133 0.00000 -0.01009 -0.01070 -2.10842 D27 -0.06457 -0.00094 0.00000 -0.01286 -0.01602 -0.08059 D28 -1.48993 0.00335 0.00000 0.05845 0.05424 -1.43569 D29 3.04695 -0.00122 0.00000 -0.03029 -0.02968 3.01727 D30 0.07231 0.00129 0.00000 0.02821 0.02640 0.09871 D31 1.55028 0.00222 0.00000 0.03403 0.03093 1.58121 D32 -0.19603 -0.00234 0.00000 -0.05470 -0.05298 -0.24901 D33 3.11252 0.00016 0.00000 0.00380 0.00310 3.11562 D34 1.46602 -0.00245 0.00000 -0.04655 -0.04975 1.41627 D35 -0.07323 -0.00066 0.00000 -0.02340 -0.02616 -0.09939 D36 -3.02524 0.00164 0.00000 0.02711 0.02826 -2.99697 D37 -1.57456 -0.00131 0.00000 -0.02197 -0.02645 -1.60102 D38 -3.11382 0.00048 0.00000 0.00118 -0.00287 -3.11669 D39 0.21736 0.00278 0.00000 0.05169 0.05156 0.26892 D40 1.62963 0.00226 0.00000 0.03624 0.02971 1.65934 D41 -1.67077 -0.00006 0.00000 -0.01912 -0.02346 -1.69424 D42 0.03137 0.00042 0.00000 0.00565 0.00718 0.03854 D43 -1.68888 0.00017 0.00000 -0.01456 -0.02056 -1.70944 D44 1.63201 0.00237 0.00000 0.03322 0.03077 1.66277 Item Value Threshold Converged? Maximum Force 0.009554 0.000450 NO RMS Force 0.002596 0.000300 NO Maximum Displacement 0.098977 0.001800 NO RMS Displacement 0.031897 0.001200 NO Predicted change in Energy=-7.836546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039264 -0.651930 -1.396419 2 1 0 -0.733669 -1.003727 -2.079664 3 6 0 0.480239 -1.515532 -0.395160 4 1 0 1.323765 -1.259172 0.208051 5 1 0 0.144229 -2.545596 -0.336800 6 6 0 0.436908 0.675367 -1.467987 7 1 0 0.069242 1.345806 -2.237948 8 1 0 1.270656 1.012754 -0.887926 9 6 0 -0.039264 0.651930 1.396419 10 1 0 0.733669 1.003727 2.079664 11 6 0 -0.436908 -0.675367 1.467987 12 1 0 -1.270656 -1.012754 0.887926 13 1 0 -0.069242 -1.345806 2.237948 14 6 0 -0.480239 1.515532 0.395160 15 1 0 -0.144229 2.545596 0.336800 16 1 0 -1.323765 1.259172 -0.208051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089959 0.000000 3 C 1.393838 2.138474 0.000000 4 H 2.143131 3.087382 1.068232 0.000000 5 H 2.172506 2.487095 1.085054 1.828402 0.000000 6 C 1.387429 2.136295 2.439851 2.708886 3.426346 7 H 2.167953 2.487976 3.428125 3.787170 4.331628 8 H 2.132150 3.082816 2.694402 2.523021 3.772855 9 C 3.083206 3.912359 2.859638 2.631041 3.641688 10 H 3.912359 4.845922 3.540571 2.995306 4.334102 11 C 2.903809 3.575153 2.240168 2.242373 2.663219 12 H 2.657878 3.015796 2.228168 2.693320 2.418980 13 H 3.701602 4.381810 2.695180 2.463423 2.848578 14 C 2.859638 3.540571 3.276350 3.314879 4.173546 15 H 3.641688 4.334102 4.173546 4.080177 5.143655 16 H 2.631041 2.995306 3.314879 3.677582 4.080177 6 7 8 9 10 6 C 0.000000 7 H 1.085130 0.000000 8 H 1.070251 1.837629 0.000000 9 C 2.903809 3.701602 2.657878 0.000000 10 H 3.575153 4.381810 3.015796 1.089959 0.000000 11 C 3.347832 4.251504 3.363904 1.387429 2.136295 12 H 3.363904 4.138746 3.703323 2.132150 3.082816 13 H 4.251504 5.224711 4.138746 2.167953 2.487976 14 C 2.240168 2.695180 2.228168 1.393838 2.138474 15 H 2.663219 2.848578 2.418980 2.172506 2.487095 16 H 2.242373 2.463423 2.693320 2.143131 3.087382 11 12 13 14 15 11 C 0.000000 12 H 1.070251 0.000000 13 H 1.085130 1.837629 0.000000 14 C 2.439851 2.694402 3.428125 0.000000 15 H 3.426346 3.772855 4.331628 1.085054 0.000000 16 H 2.708886 2.523021 3.787170 1.068232 1.828402 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039264 -0.651930 -1.396419 2 1 0 -0.733669 -1.003727 -2.079664 3 6 0 0.480239 -1.515532 -0.395160 4 1 0 1.323765 -1.259172 0.208051 5 1 0 0.144229 -2.545596 -0.336800 6 6 0 0.436908 0.675367 -1.467987 7 1 0 0.069242 1.345806 -2.237948 8 1 0 1.270656 1.012754 -0.887926 9 6 0 -0.039264 0.651930 1.396419 10 1 0 0.733669 1.003727 2.079664 11 6 0 -0.436908 -0.675367 1.467987 12 1 0 -1.270656 -1.012754 0.887926 13 1 0 -0.069242 -1.345806 2.237948 14 6 0 -0.480239 1.515532 0.395160 15 1 0 -0.144229 2.545596 0.336800 16 1 0 -1.323765 1.259172 -0.208051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944628 3.4922959 2.2168873 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6469340407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.91D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000623 0.003505 -0.000876 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532468132 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006689652 -0.007512020 -0.003217643 2 1 -0.002173241 0.000861222 0.001644549 3 6 -0.002154742 0.004153498 0.001744576 4 1 0.015802217 -0.004236591 -0.004979089 5 1 0.000321705 -0.000679083 -0.001597901 6 6 -0.000094143 0.001077802 0.008697573 7 1 0.000094671 -0.000003156 -0.000447698 8 1 0.015068065 -0.000113718 -0.008415503 9 6 -0.006689652 0.007512020 0.003217643 10 1 0.002173241 -0.000861222 -0.001644549 11 6 0.000094143 -0.001077802 -0.008697573 12 1 -0.015068065 0.000113718 0.008415503 13 1 -0.000094671 0.000003156 0.000447698 14 6 0.002154742 -0.004153498 -0.001744576 15 1 -0.000321705 0.000679083 0.001597901 16 1 -0.015802217 0.004236591 0.004979089 ------------------------------------------------------------------- Cartesian Forces: Max 0.015802217 RMS 0.005827801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008977573 RMS 0.002409380 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01468 0.00091 0.00719 0.00925 0.01052 Eigenvalues --- 0.01272 0.01311 0.01509 0.01804 0.01867 Eigenvalues --- 0.02148 0.02372 0.02604 0.02952 0.03154 Eigenvalues --- 0.03626 0.04056 0.04446 0.05653 0.06111 Eigenvalues --- 0.06890 0.07049 0.07553 0.08391 0.11169 Eigenvalues --- 0.11436 0.13477 0.16620 0.26993 0.28466 Eigenvalues --- 0.31161 0.33355 0.37139 0.37962 0.38880 Eigenvalues --- 0.40027 0.40049 0.40084 0.40126 0.40474 Eigenvalues --- 0.40957 0.47146 Eigenvectors required to have negative eigenvalues: R8 A28 A15 A32 A25 1 -0.28807 0.22716 0.22524 -0.22476 0.22380 A16 A9 D40 D19 D15 1 -0.22279 0.22172 -0.17146 -0.16470 0.15107 RFO step: Lambda0=2.262902408D-05 Lambda=-2.00266606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.03242645 RMS(Int)= 0.00080591 Iteration 2 RMS(Cart)= 0.00081436 RMS(Int)= 0.00031099 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00031099 ClnCor: largest displacement from symmetrization is 2.06D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00023 0.00000 0.00028 0.00028 2.06000 R2 2.63397 -0.00358 0.00000 -0.00061 -0.00062 2.63335 R3 2.62186 0.00341 0.00000 0.00321 0.00320 2.62506 R4 2.01867 0.00036 0.00000 0.00261 0.00293 2.02160 R5 2.05046 0.00046 0.00000 0.00082 0.00082 2.05128 R6 4.21063 0.00389 0.00000 0.05634 0.07117 4.28180 R7 4.23747 0.00386 0.00000 0.05129 0.06391 4.30138 R8 5.08964 0.00898 0.00000 0.17618 0.18941 5.27905 R9 2.05060 0.00028 0.00000 0.00064 0.00064 2.05124 R10 2.02248 0.00228 0.00000 0.00245 0.00249 2.02497 R11 4.23747 0.00786 0.00000 0.07995 0.06391 4.30138 R12 4.21063 0.00782 0.00000 0.08362 0.07117 4.28180 R13 2.05972 0.00023 0.00000 0.00025 0.00028 2.06000 R14 2.62186 0.00330 0.00000 0.00476 0.00320 2.62506 R15 2.63397 -0.00348 0.00000 -0.00208 -0.00062 2.63335 R16 2.02248 -0.00051 0.00000 0.00038 0.00249 2.02497 R17 2.05060 0.00028 0.00000 0.00065 0.00064 2.05124 R18 2.05046 0.00046 0.00000 0.00082 0.00082 2.05128 R19 2.01867 0.00315 0.00000 0.00463 0.00293 2.02160 A1 2.06539 -0.00002 0.00000 -0.00010 -0.00018 2.06521 A2 2.07109 -0.00025 0.00000 -0.00157 -0.00162 2.06947 A3 2.14018 0.00013 0.00000 -0.00150 -0.00174 2.13844 A4 2.10223 -0.00014 0.00000 -0.00131 -0.00178 2.10045 A5 2.12804 -0.00007 0.00000 -0.00488 -0.00527 2.12277 A6 1.59604 -0.00079 0.00000 -0.01335 -0.01476 1.58128 A7 2.02860 -0.00024 0.00000 -0.00602 -0.00675 2.02185 A8 1.51066 -0.00046 0.00000 -0.00947 -0.00886 1.50180 A9 1.32817 -0.00345 0.00000 -0.07652 -0.07715 1.25102 A10 2.13005 -0.00063 0.00000 -0.00562 -0.00608 2.12398 A11 2.09081 0.00070 0.00000 0.00118 0.00014 2.09095 A12 1.56584 -0.00022 0.00000 -0.00724 -0.00607 1.55977 A13 2.04177 -0.00067 0.00000 -0.00776 -0.00811 2.03366 A14 1.54258 -0.00177 0.00000 -0.01596 -0.01683 1.52575 A15 1.79781 0.00480 0.00000 0.08055 0.08007 1.87789 A16 1.33983 -0.00464 0.00000 -0.08064 -0.08040 1.25943 A17 2.07109 -0.00028 0.00000 -0.00266 -0.00162 2.06947 A18 2.06539 0.00002 0.00000 0.00138 -0.00018 2.06521 A19 2.14018 0.00012 0.00000 -0.00198 -0.00174 2.13844 A20 1.56584 0.00076 0.00000 -0.00060 -0.00607 1.55977 A21 1.54258 -0.00189 0.00000 -0.02106 -0.01683 1.52575 A22 2.09081 0.00112 0.00000 0.00181 0.00014 2.09095 A23 2.13005 -0.00055 0.00000 -0.00505 -0.00608 2.12398 A24 2.04177 -0.00109 0.00000 -0.00887 -0.00811 2.03366 A25 1.33983 -0.00336 0.00000 -0.07864 -0.08040 1.25943 A26 1.59604 -0.00178 0.00000 -0.01947 -0.01476 1.58128 A27 1.51066 -0.00034 0.00000 -0.00605 -0.00886 1.50180 A28 1.81438 0.00454 0.00000 0.07858 0.07653 1.89091 A29 2.12804 -0.00014 0.00000 -0.00496 -0.00527 2.12277 A30 2.10223 -0.00061 0.00000 -0.00205 -0.00178 2.10045 A31 2.02860 0.00021 0.00000 -0.00517 -0.00675 2.02185 A32 1.32817 -0.00475 0.00000 -0.07914 -0.07715 1.25102 D1 2.99697 -0.00106 0.00000 -0.02922 -0.02930 2.96768 D2 0.09939 0.00115 0.00000 0.03192 0.03197 0.13136 D3 -1.41627 0.00219 0.00000 0.05135 0.05142 -1.36485 D4 -0.26892 -0.00240 0.00000 -0.05931 -0.05930 -0.32821 D5 3.11669 -0.00019 0.00000 0.00184 0.00197 3.11866 D6 1.60102 0.00084 0.00000 0.02126 0.02143 1.62245 D7 -0.09871 -0.00133 0.00000 -0.03289 -0.03291 -0.13162 D8 -3.01727 0.00201 0.00000 0.03335 0.03340 -2.98387 D9 1.43569 -0.00354 0.00000 -0.05611 -0.05629 1.37940 D10 -3.11562 0.00000 0.00000 -0.00281 -0.00294 -3.11856 D11 0.24901 0.00334 0.00000 0.06343 0.06337 0.31238 D12 -1.58121 -0.00221 0.00000 -0.02603 -0.02632 -1.60753 D13 1.70944 0.00016 0.00000 0.02485 0.02539 1.73483 D14 -1.66277 -0.00191 0.00000 -0.03283 -0.03233 -1.69510 D15 -2.04719 0.00174 0.00000 0.00716 0.00502 -2.04217 D16 2.10842 0.00176 0.00000 0.01125 0.00918 2.11760 D17 -2.02465 0.00012 0.00000 0.00362 0.00290 -2.02174 D18 2.12806 0.00066 0.00000 0.00816 0.00815 2.13621 D19 -1.65934 -0.00251 0.00000 -0.03640 -0.03660 -1.69594 D20 1.69424 0.00067 0.00000 0.02636 0.02617 1.72041 D21 0.03821 0.00035 0.00000 0.00419 0.00576 0.04397 D22 2.02465 0.00052 0.00000 -0.00041 -0.00290 2.02174 D23 -2.12806 -0.00006 0.00000 -0.00539 -0.00815 -2.13621 D24 -0.07999 -0.00077 0.00000 -0.01024 -0.01351 -0.09349 D25 2.04719 -0.00112 0.00000 -0.00392 -0.00502 2.04217 D26 -2.10842 -0.00116 0.00000 -0.00776 -0.00918 -2.11760 D27 -0.08059 -0.00077 0.00000 -0.01026 -0.01347 -0.09406 D28 -1.43569 0.00326 0.00000 0.05897 0.05629 -1.37940 D29 3.01727 -0.00140 0.00000 -0.03204 -0.03340 2.98387 D30 0.09871 0.00153 0.00000 0.03388 0.03291 0.13162 D31 1.58121 0.00193 0.00000 0.02815 0.02632 1.60753 D32 -0.24901 -0.00272 0.00000 -0.06287 -0.06337 -0.31238 D33 3.11562 0.00020 0.00000 0.00306 0.00294 3.11856 D34 1.41627 -0.00246 0.00000 -0.04964 -0.05142 1.36485 D35 -0.09939 -0.00095 0.00000 -0.03043 -0.03197 -0.13136 D36 -2.99697 0.00166 0.00000 0.03041 0.02930 -2.96768 D37 -1.60102 -0.00112 0.00000 -0.01864 -0.02143 -1.62245 D38 -3.11669 0.00039 0.00000 0.00057 -0.00197 -3.11866 D39 0.26892 0.00300 0.00000 0.06141 0.05930 0.32821 D40 1.65934 0.00247 0.00000 0.04046 0.03660 1.69594 D41 -1.69424 -0.00026 0.00000 -0.02181 -0.02617 -1.72041 D42 0.03854 0.00034 0.00000 0.00424 0.00581 0.04435 D43 -1.70944 -0.00019 0.00000 -0.02181 -0.02539 -1.73483 D44 1.66277 0.00232 0.00000 0.03569 0.03233 1.69510 Item Value Threshold Converged? Maximum Force 0.008978 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.099723 0.001800 NO RMS Displacement 0.032619 0.001200 NO Predicted change in Energy=-7.580054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046249 -0.641562 -1.364487 2 1 0 -0.750200 -0.980998 -2.026893 3 6 0 0.489231 -1.506475 -0.365709 4 1 0 1.368893 -1.276040 0.197790 5 1 0 0.149209 -2.535949 -0.312242 6 6 0 0.448356 0.686218 -1.435033 7 1 0 0.078410 1.353901 -2.206775 8 1 0 1.320949 1.007444 -0.902439 9 6 0 -0.046249 0.641562 1.364487 10 1 0 0.750200 0.980998 2.026893 11 6 0 -0.448356 -0.686218 1.435033 12 1 0 -1.320949 -1.007444 0.902439 13 1 0 -0.078410 -1.353901 2.206775 14 6 0 -0.489231 1.506475 0.365709 15 1 0 -0.149209 2.535949 0.312242 16 1 0 -1.368893 1.276040 -0.197790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090105 0.000000 3 C 1.393509 2.138188 0.000000 4 H 2.143048 3.086554 1.069783 0.000000 5 H 2.169452 2.483311 1.085491 1.826235 0.000000 6 C 1.389124 2.136924 2.439883 2.713660 3.425274 7 H 2.166184 2.484090 3.426375 3.789969 4.327262 8 H 2.134847 3.083498 2.701782 2.535173 3.778484 9 C 3.016996 3.824880 2.809694 2.653490 3.598083 10 H 3.824880 4.746979 3.461238 2.970289 4.266340 11 C 2.843228 3.487540 2.189649 2.276193 2.613726 12 H 2.672463 2.984533 2.265830 2.793551 2.444001 13 H 3.643745 4.302825 2.638781 2.477250 2.791862 14 C 2.809694 3.461238 3.251189 3.350106 4.148303 15 H 3.598083 4.266340 4.148303 4.104752 5.118904 16 H 2.653490 2.970289 3.350106 3.763650 4.104752 6 7 8 9 10 6 C 0.000000 7 H 1.085470 0.000000 8 H 1.071570 1.834456 0.000000 9 C 2.843228 3.643745 2.672463 0.000000 10 H 3.487540 4.302825 2.984533 1.090105 0.000000 11 C 3.305291 4.207414 3.385662 1.389124 2.136924 12 H 3.385662 4.147453 3.781136 2.134847 3.083498 13 H 4.207414 5.180367 4.147453 2.166184 2.484090 14 C 2.189649 2.638781 2.265830 1.393509 2.138188 15 H 2.613726 2.791862 2.444001 2.169452 2.483311 16 H 2.276193 2.477250 2.793551 2.143048 3.086554 11 12 13 14 15 11 C 0.000000 12 H 1.071570 0.000000 13 H 1.085470 1.834456 0.000000 14 C 2.439883 2.701782 3.426375 0.000000 15 H 3.425274 3.778484 4.327262 1.085491 0.000000 16 H 2.713660 2.535173 3.789969 1.069783 1.826235 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046249 -0.641562 -1.364487 2 1 0 -0.750200 -0.980998 -2.026893 3 6 0 0.489231 -1.506475 -0.365709 4 1 0 1.368893 -1.276040 0.197790 5 1 0 0.149209 -2.535949 -0.312242 6 6 0 0.448356 0.686218 -1.435033 7 1 0 0.078410 1.353901 -2.206775 8 1 0 1.320949 1.007444 -0.902439 9 6 0 -0.046249 0.641562 1.364487 10 1 0 0.750200 0.980998 2.026893 11 6 0 -0.448356 -0.686218 1.435033 12 1 0 -1.320949 -1.007444 0.902439 13 1 0 -0.078410 -1.353901 2.206775 14 6 0 -0.489231 1.506475 0.365709 15 1 0 -0.149209 2.535949 0.312242 16 1 0 -1.368893 1.276040 -0.197790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5649980 3.6276252 2.2765097 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8887284599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000383 0.003753 -0.000765 Ang= 0.44 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539869147 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006843991 -0.007044673 -0.005899057 2 1 -0.002079465 0.000933804 0.001807658 3 6 -0.003185752 0.004152378 0.003995800 4 1 0.014337567 -0.003827006 -0.004629605 5 1 0.000507718 -0.000690363 -0.001756484 6 6 -0.001532543 0.001494543 0.009444108 7 1 0.000386170 -0.000188800 -0.000755589 8 1 0.013525907 -0.000275835 -0.007596876 9 6 -0.006843991 0.007044673 0.005899057 10 1 0.002079465 -0.000933804 -0.001807658 11 6 0.001532543 -0.001494543 -0.009444108 12 1 -0.013525907 0.000275835 0.007596876 13 1 -0.000386170 0.000188800 0.000755589 14 6 0.003185752 -0.004152378 -0.003995800 15 1 -0.000507718 0.000690363 0.001756484 16 1 -0.014337567 0.003827006 0.004629605 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337567 RMS 0.005641441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007943518 RMS 0.002136323 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 --- -0.01461 0.00303 0.00716 0.00919 0.01044 Eigenvalues --- 0.01270 0.01314 0.01523 0.01795 0.01859 Eigenvalues --- 0.02142 0.02405 0.02615 0.02986 0.03121 Eigenvalues --- 0.03598 0.03933 0.04328 0.05586 0.06063 Eigenvalues --- 0.06807 0.06908 0.07324 0.08244 0.11107 Eigenvalues --- 0.11377 0.13367 0.16463 0.26909 0.27601 Eigenvalues --- 0.30450 0.33114 0.37191 0.37881 0.38855 Eigenvalues --- 0.40026 0.40047 0.40081 0.40123 0.40472 Eigenvalues --- 0.40943 0.47160 Eigenvectors required to have negative eigenvalues: R8 A28 A25 A15 A32 1 -0.28003 0.22509 0.22428 0.22351 -0.22268 A9 A16 D40 D19 D15 1 0.22238 -0.22050 -0.17555 -0.16787 0.15112 RFO step: Lambda0=5.741722960D-06 Lambda=-1.68511587D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.03142606 RMS(Int)= 0.00090335 Iteration 2 RMS(Cart)= 0.00082923 RMS(Int)= 0.00038831 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00038831 ClnCor: largest displacement from symmetrization is 1.78D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00013 0.00000 0.00003 0.00003 2.06003 R2 2.63335 -0.00215 0.00000 0.00055 0.00054 2.63388 R3 2.62506 0.00285 0.00000 0.00468 0.00467 2.62973 R4 2.02160 0.00082 0.00000 0.00493 0.00526 2.02686 R5 2.05128 0.00041 0.00000 0.00104 0.00104 2.05232 R6 4.28180 0.00318 0.00000 0.05839 0.07219 4.35399 R7 4.30138 0.00325 0.00000 0.05371 0.06313 4.36451 R8 5.27905 0.00794 0.00000 0.17431 0.18767 5.46672 R9 2.05124 0.00029 0.00000 0.00090 0.00090 2.05214 R10 2.02497 0.00260 0.00000 0.00470 0.00475 2.02972 R11 4.30138 0.00682 0.00000 0.07796 0.06313 4.36451 R12 4.28180 0.00668 0.00000 0.08127 0.07219 4.35399 R13 2.06000 0.00013 0.00000 0.00002 0.00003 2.06003 R14 2.62506 0.00277 0.00000 0.00447 0.00467 2.62973 R15 2.63335 -0.00208 0.00000 0.00097 0.00054 2.63388 R16 2.02497 -0.00003 0.00000 0.00303 0.00475 2.02972 R17 2.05124 0.00029 0.00000 0.00095 0.00090 2.05214 R18 2.05128 0.00041 0.00000 0.00099 0.00104 2.05232 R19 2.02160 0.00344 0.00000 0.00671 0.00526 2.02686 A1 2.06521 0.00015 0.00000 0.00093 0.00075 2.06596 A2 2.06947 -0.00006 0.00000 -0.00063 -0.00078 2.06868 A3 2.13844 -0.00030 0.00000 -0.00579 -0.00622 2.13222 A4 2.10045 0.00000 0.00000 -0.00462 -0.00544 2.09501 A5 2.12277 -0.00033 0.00000 -0.00625 -0.00675 2.11602 A6 1.58128 -0.00046 0.00000 -0.00802 -0.01008 1.57120 A7 2.02185 -0.00030 0.00000 -0.00750 -0.00847 2.01339 A8 1.50180 -0.00026 0.00000 -0.00417 -0.00353 1.49827 A9 1.25102 -0.00312 0.00000 -0.07596 -0.07756 1.17346 A10 2.12398 -0.00071 0.00000 -0.00732 -0.00795 2.11603 A11 2.09095 0.00050 0.00000 -0.00182 -0.00325 2.08769 A12 1.55977 -0.00009 0.00000 -0.00352 -0.00207 1.55770 A13 2.03366 -0.00061 0.00000 -0.01006 -0.01073 2.02293 A14 1.52575 -0.00128 0.00000 -0.01054 -0.01109 1.51466 A15 1.87789 0.00422 0.00000 0.08278 0.08171 1.95959 A16 1.25943 -0.00407 0.00000 -0.08267 -0.08148 1.17795 A17 2.06947 -0.00009 0.00000 -0.00135 -0.00078 2.06868 A18 2.06521 0.00019 0.00000 0.00172 0.00075 2.06596 A19 2.13844 -0.00030 0.00000 -0.00593 -0.00622 2.13222 A20 1.55977 0.00072 0.00000 0.00231 -0.00207 1.55770 A21 1.52575 -0.00139 0.00000 -0.01414 -0.01109 1.51466 A22 2.09095 0.00090 0.00000 -0.00186 -0.00325 2.08769 A23 2.12398 -0.00066 0.00000 -0.00631 -0.00795 2.11603 A24 2.03366 -0.00097 0.00000 -0.01030 -0.01073 2.02293 A25 1.25943 -0.00302 0.00000 -0.07788 -0.08148 1.17795 A26 1.58128 -0.00130 0.00000 -0.01399 -0.01008 1.57120 A27 1.50180 -0.00015 0.00000 -0.00120 -0.00353 1.49827 A28 1.89091 0.00399 0.00000 0.08078 0.07659 1.96750 A29 2.12277 -0.00037 0.00000 -0.00697 -0.00675 2.11602 A30 2.10045 -0.00043 0.00000 -0.00439 -0.00544 2.09501 A31 2.02185 0.00007 0.00000 -0.00774 -0.00847 2.01339 A32 1.25102 -0.00419 0.00000 -0.08137 -0.07756 1.17346 D1 2.96768 -0.00106 0.00000 -0.03009 -0.03011 2.93756 D2 0.13136 0.00145 0.00000 0.04291 0.04291 0.17427 D3 -1.36485 0.00204 0.00000 0.05254 0.05293 -1.31192 D4 -0.32821 -0.00268 0.00000 -0.07194 -0.07188 -0.40010 D5 3.11866 -0.00016 0.00000 0.00107 0.00114 3.11980 D6 1.62245 0.00042 0.00000 0.01070 0.01116 1.63361 D7 -0.13162 -0.00159 0.00000 -0.04412 -0.04409 -0.17571 D8 -2.98387 0.00186 0.00000 0.03594 0.03591 -2.94796 D9 1.37940 -0.00312 0.00000 -0.05835 -0.05796 1.32145 D10 -3.11856 0.00001 0.00000 -0.00231 -0.00239 -3.12094 D11 0.31238 0.00346 0.00000 0.07775 0.07762 0.38999 D12 -1.60753 -0.00152 0.00000 -0.01654 -0.01625 -1.62378 D13 1.73483 0.00059 0.00000 0.03221 0.03244 1.76727 D14 -1.69510 -0.00180 0.00000 -0.03657 -0.03622 -1.73132 D15 -2.04217 0.00120 0.00000 0.00482 0.00219 -2.03997 D16 2.11760 0.00149 0.00000 0.01037 0.00803 2.12563 D17 -2.02174 -0.00013 0.00000 0.00056 -0.00190 -2.02364 D18 2.13621 0.00052 0.00000 0.00645 0.00543 2.14164 D19 -1.69594 -0.00248 0.00000 -0.04463 -0.04480 -1.74074 D20 1.72041 0.00082 0.00000 0.03104 0.03069 1.75111 D21 0.04397 0.00029 0.00000 0.00287 0.00440 0.04837 D22 2.02174 0.00063 0.00000 0.00398 0.00190 2.02364 D23 -2.13621 -0.00002 0.00000 -0.00271 -0.00543 -2.14164 D24 -0.09349 -0.00062 0.00000 -0.00762 -0.01076 -0.10425 D25 2.04217 -0.00071 0.00000 0.00007 -0.00219 2.03997 D26 -2.11760 -0.00098 0.00000 -0.00584 -0.00803 -2.12563 D27 -0.09406 -0.00062 0.00000 -0.00761 -0.01059 -0.10465 D28 -1.37940 0.00291 0.00000 0.05894 0.05796 -1.32145 D29 2.98387 -0.00138 0.00000 -0.03309 -0.03591 2.94796 D30 0.13162 0.00175 0.00000 0.04404 0.04409 0.17571 D31 1.60753 0.00131 0.00000 0.01669 0.01625 1.62378 D32 -0.31238 -0.00298 0.00000 -0.07533 -0.07762 -0.38999 D33 3.11856 0.00015 0.00000 0.00180 0.00239 3.12094 D34 1.36485 -0.00226 0.00000 -0.05267 -0.05293 1.31192 D35 -0.13136 -0.00129 0.00000 -0.04287 -0.04291 -0.17427 D36 -2.96768 0.00154 0.00000 0.03306 0.03011 -2.93756 D37 -1.62245 -0.00064 0.00000 -0.01026 -0.01116 -1.63361 D38 -3.11866 0.00033 0.00000 -0.00047 -0.00114 -3.11980 D39 0.32821 0.00316 0.00000 0.07546 0.07188 0.40010 D40 1.69594 0.00250 0.00000 0.04572 0.04480 1.74074 D41 -1.72041 -0.00044 0.00000 -0.02697 -0.03069 -1.75111 D42 0.04435 0.00028 0.00000 0.00289 0.00434 0.04869 D43 -1.73483 -0.00057 0.00000 -0.03162 -0.03244 -1.76727 D44 1.69510 0.00217 0.00000 0.04001 0.03622 1.73132 Item Value Threshold Converged? Maximum Force 0.007944 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.093172 0.001800 NO RMS Displacement 0.031676 0.001200 NO Predicted change in Energy=-6.961057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054473 -0.632727 -1.337549 2 1 0 -0.765621 -0.958381 -1.977677 3 6 0 0.496539 -1.496207 -0.336731 4 1 0 1.412140 -1.291552 0.183069 5 1 0 0.155741 -2.526361 -0.290607 6 6 0 0.458625 0.697411 -1.400235 7 1 0 0.089904 1.362109 -2.175801 8 1 0 1.370254 0.998436 -0.918605 9 6 0 -0.054473 0.632727 1.337549 10 1 0 0.765621 0.958381 1.977677 11 6 0 -0.458625 -0.697411 1.400235 12 1 0 -1.370254 -0.998436 0.918605 13 1 0 -0.089904 -1.362109 2.175801 14 6 0 -0.496539 1.496207 0.336731 15 1 0 -0.155741 2.526361 0.290607 16 1 0 -1.412140 1.291552 -0.183069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090123 0.000000 3 C 1.393792 2.138926 0.000000 4 H 2.142333 3.085850 1.072568 0.000000 5 H 2.166147 2.480660 1.086043 1.824188 0.000000 6 C 1.391594 2.138659 2.438122 2.715146 3.422824 7 H 2.164091 2.481098 3.423083 3.788733 4.321862 8 H 2.137168 3.084271 2.706510 2.541552 3.780690 9 C 2.961315 3.745407 2.763908 2.680788 3.560185 10 H 3.745407 4.654406 3.384360 2.949712 4.202439 11 C 2.786200 3.401858 2.137162 2.309601 2.565433 12 H 2.693291 2.958992 2.304031 2.892861 2.474956 13 H 3.591166 4.227407 2.583547 2.496417 2.738429 14 C 2.763908 3.384360 3.224018 3.382051 4.123115 15 H 3.560185 4.202439 4.123115 4.128714 5.095570 16 H 2.680788 2.949712 3.382051 3.844872 4.128714 6 7 8 9 10 6 C 0.000000 7 H 1.085947 0.000000 8 H 1.074082 1.830873 0.000000 9 C 2.786200 3.591166 2.693291 0.000000 10 H 3.401858 4.227407 2.958992 1.090123 0.000000 11 C 3.260292 4.162997 3.405541 1.391594 2.138659 12 H 3.405541 4.156872 3.856581 2.137168 3.084271 13 H 4.162997 5.137133 4.156872 2.164091 2.481098 14 C 2.137162 2.583547 2.304031 1.393792 2.138926 15 H 2.565433 2.738429 2.474956 2.166147 2.480660 16 H 2.309601 2.496417 2.892861 2.142333 3.085850 11 12 13 14 15 11 C 0.000000 12 H 1.074082 0.000000 13 H 1.085947 1.830873 0.000000 14 C 2.438122 2.706510 3.423083 0.000000 15 H 3.422824 3.780690 4.321862 1.086043 0.000000 16 H 2.715146 2.541552 3.788733 1.072568 1.824188 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054473 -0.632727 -1.337549 2 1 0 -0.765621 -0.958381 -1.977677 3 6 0 0.496539 -1.496207 -0.336731 4 1 0 1.412140 -1.291552 0.183069 5 1 0 0.155741 -2.526361 -0.290607 6 6 0 0.458625 0.697411 -1.400235 7 1 0 0.089904 1.362109 -2.175801 8 1 0 1.370254 0.998436 -0.918605 9 6 0 -0.054473 0.632727 1.337549 10 1 0 0.765621 0.958381 1.977677 11 6 0 -0.458625 -0.697411 1.400235 12 1 0 -1.370254 -0.998436 0.918605 13 1 0 -0.089904 -1.362109 2.175801 14 6 0 -0.496539 1.496207 0.336731 15 1 0 -0.155741 2.526361 0.290607 16 1 0 -1.412140 1.291552 -0.183069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439231 3.7607539 2.3353818 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1125019077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000109 0.003885 -0.000725 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546583191 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006630193 -0.006149459 -0.008055027 2 1 -0.001880868 0.000928071 0.001821829 3 6 -0.003799511 0.003694468 0.005425688 4 1 0.011919615 -0.003291558 -0.003926441 5 1 0.000603524 -0.000693675 -0.001813631 6 6 -0.002600293 0.001573300 0.009038276 7 1 0.000551895 -0.000328788 -0.001011859 8 1 0.011070756 -0.000266118 -0.006326303 9 6 -0.006630193 0.006149459 0.008055027 10 1 0.001880868 -0.000928071 -0.001821829 11 6 0.002600293 -0.001573300 -0.009038276 12 1 -0.011070756 0.000266118 0.006326303 13 1 -0.000551895 0.000328788 0.001011859 14 6 0.003799511 -0.003694468 -0.005425688 15 1 -0.000603524 0.000693675 0.001813631 16 1 -0.011919615 0.003291558 0.003926441 ------------------------------------------------------------------- Cartesian Forces: Max 0.011919615 RMS 0.005161483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006341697 RMS 0.001762509 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01452 0.00554 0.00711 0.00911 0.01034 Eigenvalues --- 0.01268 0.01318 0.01529 0.01782 0.01848 Eigenvalues --- 0.02134 0.02420 0.02626 0.03025 0.03117 Eigenvalues --- 0.03555 0.03793 0.04191 0.05487 0.06049 Eigenvalues --- 0.06703 0.06729 0.07042 0.08056 0.11004 Eigenvalues --- 0.11283 0.13234 0.16271 0.26599 0.26820 Eigenvalues --- 0.29638 0.32843 0.37231 0.37801 0.38827 Eigenvalues --- 0.40023 0.40045 0.40078 0.40119 0.40470 Eigenvalues --- 0.40932 0.47200 Eigenvectors required to have negative eigenvalues: R8 A28 A25 A15 A9 1 -0.26902 0.22419 0.22385 0.22312 0.22215 A32 A16 D40 D19 D13 1 -0.22195 -0.21962 -0.17928 -0.17146 -0.15248 RFO step: Lambda0=9.411058298D-07 Lambda=-1.24439603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02910215 RMS(Int)= 0.00105840 Iteration 2 RMS(Cart)= 0.00085288 RMS(Int)= 0.00054535 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00054535 ClnCor: largest displacement from symmetrization is 1.63D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00007 0.00000 -0.00016 -0.00016 2.05987 R2 2.63388 -0.00054 0.00000 0.00286 0.00286 2.63675 R3 2.62973 0.00230 0.00000 0.00644 0.00643 2.63616 R4 2.02686 0.00129 0.00000 0.00790 0.00823 2.03509 R5 2.05232 0.00039 0.00000 0.00143 0.00143 2.05375 R6 4.35399 0.00248 0.00000 0.06287 0.07358 4.42757 R7 4.36451 0.00263 0.00000 0.05879 0.06479 4.42930 R8 5.46672 0.00634 0.00000 0.17344 0.18444 5.65116 R9 2.05214 0.00033 0.00000 0.00137 0.00137 2.05351 R10 2.02972 0.00277 0.00000 0.00735 0.00738 2.03710 R11 4.36451 0.00553 0.00000 0.07628 0.06479 4.42930 R12 4.35399 0.00532 0.00000 0.07910 0.07358 4.42757 R13 2.06003 0.00007 0.00000 -0.00018 -0.00016 2.05987 R14 2.62973 0.00224 0.00000 0.00510 0.00643 2.63616 R15 2.63388 -0.00048 0.00000 0.00447 0.00286 2.63675 R16 2.02972 0.00052 0.00000 0.00629 0.00738 2.03710 R17 2.05214 0.00033 0.00000 0.00145 0.00137 2.05351 R18 2.05232 0.00039 0.00000 0.00133 0.00143 2.05375 R19 2.02686 0.00350 0.00000 0.00916 0.00823 2.03509 A1 2.06596 0.00025 0.00000 0.00106 0.00063 2.06660 A2 2.06868 0.00007 0.00000 -0.00039 -0.00078 2.06791 A3 2.13222 -0.00063 0.00000 -0.01073 -0.01150 2.12072 A4 2.09501 0.00011 0.00000 -0.00881 -0.01015 2.08486 A5 2.11602 -0.00056 0.00000 -0.00926 -0.01005 2.10597 A6 1.57120 -0.00002 0.00000 0.00081 -0.00156 1.56965 A7 2.01339 -0.00034 0.00000 -0.01021 -0.01160 2.00179 A8 1.49827 -0.00001 0.00000 0.00301 0.00378 1.50205 A9 1.17346 -0.00233 0.00000 -0.07425 -0.07642 1.09704 A10 2.11603 -0.00075 0.00000 -0.01020 -0.01111 2.10492 A11 2.08769 0.00029 0.00000 -0.00617 -0.00817 2.07952 A12 1.55770 0.00015 0.00000 0.00314 0.00486 1.56256 A13 2.02293 -0.00053 0.00000 -0.01346 -0.01460 2.00833 A14 1.51466 -0.00073 0.00000 -0.00266 -0.00309 1.51157 A15 1.95959 0.00319 0.00000 0.08219 0.08085 2.04044 A16 1.17795 -0.00305 0.00000 -0.08185 -0.08016 1.09779 A17 2.06868 0.00004 0.00000 -0.00085 -0.00078 2.06791 A18 2.06596 0.00028 0.00000 0.00139 0.00063 2.06660 A19 2.13222 -0.00063 0.00000 -0.01062 -0.01150 2.12072 A20 1.55770 0.00077 0.00000 0.00794 0.00486 1.56256 A21 1.51466 -0.00081 0.00000 -0.00520 -0.00309 1.51157 A22 2.08769 0.00065 0.00000 -0.00595 -0.00817 2.07952 A23 2.11603 -0.00072 0.00000 -0.00915 -0.01111 2.10492 A24 2.02293 -0.00082 0.00000 -0.01337 -0.01460 2.00833 A25 1.17795 -0.00223 0.00000 -0.07591 -0.08016 1.09779 A26 1.57120 -0.00066 0.00000 -0.00454 -0.00156 1.56965 A27 1.49827 0.00007 0.00000 0.00574 0.00378 1.50205 A28 1.96750 0.00300 0.00000 0.08011 0.07511 2.04262 A29 2.11602 -0.00059 0.00000 -0.01018 -0.01005 2.10597 A30 2.09501 -0.00026 0.00000 -0.00865 -0.01015 2.08486 A31 2.01339 -0.00004 0.00000 -0.01095 -0.01160 2.00179 A32 1.17346 -0.00317 0.00000 -0.08076 -0.07642 1.09704 D1 2.93756 -0.00088 0.00000 -0.03012 -0.03003 2.90753 D2 0.17427 0.00165 0.00000 0.05952 0.05943 0.23371 D3 -1.31192 0.00164 0.00000 0.05503 0.05546 -1.25646 D4 -0.40010 -0.00270 0.00000 -0.08987 -0.08969 -0.48978 D5 3.11980 -0.00017 0.00000 -0.00024 -0.00022 3.11958 D6 1.63361 -0.00018 0.00000 -0.00473 -0.00419 1.62941 D7 -0.17571 -0.00172 0.00000 -0.06015 -0.06003 -0.23574 D8 -2.94796 0.00148 0.00000 0.03646 0.03631 -2.91165 D9 1.32145 -0.00244 0.00000 -0.06076 -0.06010 1.26134 D10 -3.12094 0.00008 0.00000 -0.00046 -0.00048 -3.12143 D11 0.38999 0.00329 0.00000 0.09615 0.09586 0.48585 D12 -1.62378 -0.00063 0.00000 -0.00107 -0.00056 -1.62434 D13 1.76727 0.00088 0.00000 0.04194 0.04198 1.80925 D14 -1.73132 -0.00156 0.00000 -0.04247 -0.04207 -1.77340 D15 -2.03997 0.00070 0.00000 0.00218 -0.00107 -2.04104 D16 2.12563 0.00126 0.00000 0.01168 0.00904 2.13467 D17 -2.02364 -0.00026 0.00000 -0.00273 -0.00630 -2.02994 D18 2.14164 0.00048 0.00000 0.00677 0.00505 2.14669 D19 -1.74074 -0.00225 0.00000 -0.05383 -0.05385 -1.79459 D20 1.75111 0.00085 0.00000 0.03721 0.03672 1.78783 D21 0.04837 0.00025 0.00000 0.00212 0.00379 0.05216 D22 2.02364 0.00067 0.00000 0.00835 0.00630 2.02994 D23 -2.14164 -0.00006 0.00000 -0.00198 -0.00505 -2.14669 D24 -0.10425 -0.00049 0.00000 -0.00601 -0.00947 -0.11372 D25 2.03997 -0.00030 0.00000 0.00386 0.00107 2.04104 D26 -2.12563 -0.00084 0.00000 -0.00623 -0.00904 -2.13467 D27 -0.10465 -0.00049 0.00000 -0.00595 -0.00920 -0.11385 D28 -1.32145 0.00227 0.00000 0.05978 0.06010 -1.26134 D29 2.94796 -0.00114 0.00000 -0.03321 -0.03631 2.91165 D30 0.17571 0.00184 0.00000 0.05907 0.06003 0.23574 D31 1.62378 0.00047 0.00000 -0.00007 0.00056 1.62434 D32 -0.38999 -0.00294 0.00000 -0.09306 -0.09586 -0.48585 D33 3.12094 0.00004 0.00000 -0.00079 0.00048 3.12143 D34 1.31192 -0.00182 0.00000 -0.05633 -0.05546 1.25646 D35 -0.17427 -0.00153 0.00000 -0.06081 -0.05943 -0.23371 D36 -2.93756 0.00124 0.00000 0.03363 0.03003 -2.90753 D37 -1.63361 0.00000 0.00000 0.00367 0.00419 -1.62941 D38 -3.11980 0.00029 0.00000 -0.00081 0.00022 -3.11958 D39 0.40010 0.00307 0.00000 0.09363 0.08969 0.48978 D40 1.74074 0.00227 0.00000 0.05267 0.05385 1.79459 D41 -1.75111 -0.00055 0.00000 -0.03407 -0.03672 -1.78783 D42 0.04869 0.00023 0.00000 0.00208 0.00360 0.05229 D43 -1.76727 -0.00086 0.00000 -0.04322 -0.04198 -1.80925 D44 1.73132 0.00187 0.00000 0.04578 0.04207 1.77340 Item Value Threshold Converged? Maximum Force 0.006342 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.088326 0.001800 NO RMS Displacement 0.029373 0.001200 NO Predicted change in Energy=-5.863329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065789 -0.627101 -1.319864 2 1 0 -0.778316 -0.937792 -1.935605 3 6 0 0.501843 -1.485075 -0.309607 4 1 0 1.453128 -1.306725 0.162633 5 1 0 0.164411 -2.517596 -0.275333 6 6 0 0.467099 0.708126 -1.366049 7 1 0 0.103683 1.368246 -2.149009 8 1 0 1.416994 0.985965 -0.938770 9 6 0 -0.065789 0.627101 1.319864 10 1 0 0.778316 0.937792 1.935605 11 6 0 -0.467099 -0.708126 1.366049 12 1 0 -1.416994 -0.985965 0.938770 13 1 0 -0.103683 -1.368246 2.149009 14 6 0 -0.501843 1.485075 0.309607 15 1 0 -0.164411 2.517596 0.275333 16 1 0 -1.453128 1.306725 -0.162633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090037 0.000000 3 C 1.395307 2.140607 0.000000 4 H 2.141120 3.085135 1.076922 0.000000 5 H 2.162115 2.478108 1.086800 1.821761 0.000000 6 C 1.394996 2.141144 2.434627 2.714543 3.418561 7 H 2.161094 2.478159 3.418095 3.784199 4.314408 8 H 2.138450 3.084462 2.709130 2.543781 3.779424 9 C 2.925491 3.681665 2.727392 2.717716 3.533662 10 H 3.681665 4.574624 3.314769 2.938819 4.147871 11 C 2.739464 3.324232 2.085743 2.343887 2.523316 12 H 2.725593 2.944870 2.342967 2.990464 2.514117 13 H 3.551211 4.162270 2.534779 2.524507 2.696353 14 C 2.727392 3.314769 3.195717 3.411402 4.099686 15 H 3.533662 4.147871 4.099686 4.153862 5.075876 16 H 2.717716 2.938819 3.411402 3.922021 4.153862 6 7 8 9 10 6 C 0.000000 7 H 1.086672 0.000000 8 H 1.077989 1.826364 0.000000 9 C 2.739464 3.551211 2.725593 0.000000 10 H 3.324232 4.162270 2.944870 1.090037 0.000000 11 C 3.216031 4.122226 3.425192 1.394996 2.141144 12 H 3.425192 4.170029 3.930032 2.138450 3.084462 13 H 4.122226 5.099446 4.170029 2.161094 2.478159 14 C 2.085743 2.534779 2.342967 1.395307 2.140607 15 H 2.523316 2.696353 2.514117 2.162115 2.478108 16 H 2.343887 2.524507 2.990464 2.141120 3.085135 11 12 13 14 15 11 C 0.000000 12 H 1.077989 0.000000 13 H 1.086672 1.826364 0.000000 14 C 2.434627 2.709130 3.418095 0.000000 15 H 3.418561 3.779424 4.314408 1.086800 0.000000 16 H 2.714543 2.543781 3.784199 1.076922 1.821761 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065789 -0.627101 -1.319864 2 1 0 -0.778316 -0.937792 -1.935605 3 6 0 0.501843 -1.485075 -0.309607 4 1 0 1.453128 -1.306725 0.162633 5 1 0 0.164411 -2.517596 -0.275333 6 6 0 0.467099 0.708126 -1.366049 7 1 0 0.103683 1.368246 -2.149009 8 1 0 1.416994 0.985965 -0.938770 9 6 0 -0.065789 0.627101 1.319864 10 1 0 0.778316 0.937792 1.935605 11 6 0 -0.467099 -0.708126 1.366049 12 1 0 -1.416994 -0.985965 0.938770 13 1 0 -0.103683 -1.368246 2.149009 14 6 0 -0.501843 1.485075 0.309607 15 1 0 -0.164411 2.517596 0.275333 16 1 0 -1.453128 1.306725 -0.162633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332774 3.8738867 2.3865528 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1387279971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000125 0.003941 -0.000777 Ang= -0.46 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552162400 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005469114 -0.004590788 -0.008334899 2 1 -0.001531106 0.000783936 0.001573558 3 6 -0.003564267 0.002601036 0.005539095 4 1 0.008301917 -0.002501944 -0.002703164 5 1 0.000514772 -0.000640394 -0.001598971 6 6 -0.002865760 0.001380637 0.007135745 7 1 0.000496018 -0.000340478 -0.001064415 8 1 0.007586654 0.000016311 -0.004408655 9 6 -0.005469114 0.004590788 0.008334899 10 1 0.001531106 -0.000783936 -0.001573558 11 6 0.002865760 -0.001380637 -0.007135745 12 1 -0.007586654 -0.000016311 0.004408655 13 1 -0.000496018 0.000340478 0.001064415 14 6 0.003564267 -0.002601036 -0.005539095 15 1 -0.000514772 0.000640394 0.001598971 16 1 -0.008301917 0.002501944 0.002703164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008334899 RMS 0.004089059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195076 RMS 0.001285281 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01439 0.00706 0.00820 0.00901 0.01020 Eigenvalues --- 0.01264 0.01329 0.01513 0.01760 0.01834 Eigenvalues --- 0.02124 0.02418 0.02620 0.02989 0.03183 Eigenvalues --- 0.03473 0.03647 0.04044 0.05337 0.06025 Eigenvalues --- 0.06492 0.06583 0.06730 0.07817 0.10820 Eigenvalues --- 0.11125 0.13076 0.16016 0.25554 0.26686 Eigenvalues --- 0.28759 0.32541 0.37228 0.37742 0.38796 Eigenvalues --- 0.40021 0.40042 0.40074 0.40115 0.40467 Eigenvalues --- 0.40925 0.47297 Eigenvectors required to have negative eigenvalues: R8 A28 A15 A25 A32 1 0.25579 -0.22401 -0.22373 -0.22287 0.22202 A9 A16 D40 D19 D13 1 -0.22132 0.21975 0.18227 0.17531 0.15515 RFO step: Lambda0=1.075922551D-07 Lambda=-7.17782544D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.02711308 RMS(Int)= 0.00133938 Iteration 2 RMS(Cart)= 0.00097823 RMS(Int)= 0.00082536 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00082536 ClnCor: largest displacement from symmetrization is 1.57D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 0.00007 0.00000 -0.00015 -0.00015 2.05972 R2 2.63675 0.00098 0.00000 0.00700 0.00704 2.64378 R3 2.63616 0.00192 0.00000 0.00881 0.00878 2.64494 R4 2.03509 0.00146 0.00000 0.01147 0.01185 2.04694 R5 2.05375 0.00040 0.00000 0.00214 0.00214 2.05590 R6 4.42757 0.00160 0.00000 0.06397 0.06920 4.49677 R7 4.42930 0.00179 0.00000 0.06275 0.06529 4.49459 R8 5.65116 0.00420 0.00000 0.17198 0.17780 5.82896 R9 2.05351 0.00039 0.00000 0.00219 0.00219 2.05570 R10 2.03710 0.00251 0.00000 0.01003 0.01004 2.04714 R11 4.42930 0.00373 0.00000 0.07050 0.06529 4.49459 R12 4.42757 0.00351 0.00000 0.07119 0.06920 4.49677 R13 2.05987 0.00007 0.00000 -0.00016 -0.00015 2.05972 R14 2.63616 0.00187 0.00000 0.00728 0.00878 2.64494 R15 2.63675 0.00103 0.00000 0.00869 0.00704 2.64378 R16 2.03710 0.00094 0.00000 0.01017 0.01004 2.04714 R17 2.05351 0.00039 0.00000 0.00233 0.00219 2.05570 R18 2.05375 0.00040 0.00000 0.00199 0.00214 2.05590 R19 2.03509 0.00301 0.00000 0.01169 0.01185 2.04694 A1 2.06660 0.00019 0.00000 -0.00149 -0.00248 2.06412 A2 2.06791 0.00008 0.00000 -0.00238 -0.00332 2.06459 A3 2.12072 -0.00066 0.00000 -0.01504 -0.01643 2.10429 A4 2.08486 0.00015 0.00000 -0.01262 -0.01477 2.07009 A5 2.10597 -0.00063 0.00000 -0.01541 -0.01679 2.08918 A6 1.56965 0.00034 0.00000 0.01325 0.01046 1.58010 A7 2.00179 -0.00033 0.00000 -0.01617 -0.01825 1.98354 A8 1.50205 0.00016 0.00000 0.00982 0.01125 1.51329 A9 1.09704 -0.00131 0.00000 -0.07390 -0.07612 1.02091 A10 2.10492 -0.00068 0.00000 -0.01519 -0.01655 2.08837 A11 2.07952 0.00010 0.00000 -0.01154 -0.01435 2.06517 A12 1.56256 0.00037 0.00000 0.01301 0.01557 1.57813 A13 2.00833 -0.00039 0.00000 -0.01845 -0.02013 1.98820 A14 1.51157 -0.00026 0.00000 0.00544 0.00454 1.51611 A15 2.04044 0.00187 0.00000 0.07964 0.07819 2.11863 A16 1.09779 -0.00179 0.00000 -0.07948 -0.07782 1.01997 A17 2.06791 0.00006 0.00000 -0.00282 -0.00332 2.06459 A18 2.06660 0.00022 0.00000 -0.00122 -0.00248 2.06412 A19 2.12072 -0.00066 0.00000 -0.01484 -0.01643 2.10429 A20 1.56256 0.00078 0.00000 0.01735 0.01557 1.57813 A21 1.51157 -0.00032 0.00000 0.00267 0.00454 1.51611 A22 2.07952 0.00041 0.00000 -0.00908 -0.01435 2.06517 A23 2.10492 -0.00066 0.00000 -0.01486 -0.01655 2.08837 A24 2.00833 -0.00064 0.00000 -0.01954 -0.02013 1.98820 A25 1.09779 -0.00123 0.00000 -0.07436 -0.07782 1.01997 A26 1.56965 -0.00008 0.00000 0.00840 0.01046 1.58010 A27 1.50205 0.00021 0.00000 0.01321 0.01125 1.51329 A28 2.04262 0.00177 0.00000 0.07852 0.07459 2.11720 A29 2.10597 -0.00065 0.00000 -0.01569 -0.01679 2.08918 A30 2.08486 -0.00018 0.00000 -0.01471 -0.01477 2.07009 A31 2.00179 -0.00009 0.00000 -0.01557 -0.01825 1.98354 A32 1.09704 -0.00189 0.00000 -0.07926 -0.07612 1.02091 D1 2.90753 -0.00055 0.00000 -0.02878 -0.02855 2.87898 D2 0.23371 0.00152 0.00000 0.08279 0.08251 0.31622 D3 -1.25646 0.00111 0.00000 0.06273 0.06278 -1.19368 D4 -0.48978 -0.00226 0.00000 -0.11392 -0.11345 -0.60323 D5 3.11958 -0.00019 0.00000 -0.00234 -0.00239 3.11719 D6 1.62941 -0.00060 0.00000 -0.02241 -0.02212 1.60729 D7 -0.23574 -0.00154 0.00000 -0.08197 -0.08166 -0.31740 D8 -2.91165 0.00092 0.00000 0.03228 0.03198 -2.87967 D9 1.26134 -0.00158 0.00000 -0.06714 -0.06670 1.19464 D10 -3.12143 0.00016 0.00000 0.00310 0.00314 -3.11828 D11 0.48585 0.00261 0.00000 0.11736 0.11678 0.60263 D12 -1.62434 0.00012 0.00000 0.01794 0.01810 -1.60624 D13 1.80925 0.00088 0.00000 0.05402 0.05425 1.86349 D14 -1.77340 -0.00116 0.00000 -0.05105 -0.05008 -1.82347 D15 -2.04104 0.00039 0.00000 0.00275 -0.00254 -2.04358 D16 2.13467 0.00105 0.00000 0.01970 0.01540 2.15007 D17 -2.02994 -0.00020 0.00000 -0.00278 -0.00656 -2.03650 D18 2.14669 0.00050 0.00000 0.01353 0.01121 2.15791 D19 -1.79459 -0.00170 0.00000 -0.06340 -0.06302 -1.85761 D20 1.78783 0.00071 0.00000 0.04403 0.04352 1.83135 D21 0.05216 0.00021 0.00000 0.00366 0.00649 0.05865 D22 2.02994 0.00054 0.00000 0.01044 0.00656 2.03650 D23 -2.14669 -0.00016 0.00000 -0.00599 -0.01121 -2.15791 D24 -0.11372 -0.00039 0.00000 -0.00918 -0.01534 -0.12906 D25 2.04104 -0.00005 0.00000 0.00513 0.00254 2.04358 D26 -2.13467 -0.00071 0.00000 -0.01185 -0.01540 -2.15007 D27 -0.11385 -0.00039 0.00000 -0.00914 -0.01511 -0.12896 D28 -1.26134 0.00147 0.00000 0.06552 0.06670 -1.19464 D29 2.91165 -0.00069 0.00000 -0.03074 -0.03198 2.87967 D30 0.23574 0.00160 0.00000 0.07970 0.08166 0.31740 D31 1.62434 -0.00022 0.00000 -0.01940 -0.01810 1.60624 D32 -0.48585 -0.00239 0.00000 -0.11566 -0.11678 -0.60263 D33 3.12143 -0.00009 0.00000 -0.00522 -0.00314 3.11828 D34 1.25646 -0.00123 0.00000 -0.06419 -0.06278 1.19368 D35 -0.23371 -0.00146 0.00000 -0.08533 -0.08251 -0.31622 D36 -2.90753 0.00078 0.00000 0.03043 0.02855 -2.87898 D37 -1.62941 0.00049 0.00000 0.02089 0.02212 -1.60729 D38 -3.11958 0.00026 0.00000 -0.00025 0.00239 -3.11719 D39 0.48978 0.00250 0.00000 0.11551 0.11345 0.60323 D40 1.79459 0.00171 0.00000 0.06150 0.06302 1.85761 D41 -1.78783 -0.00049 0.00000 -0.04201 -0.04352 -1.83135 D42 0.05229 0.00020 0.00000 0.00361 0.00628 0.05858 D43 -1.80925 -0.00088 0.00000 -0.05564 -0.05425 -1.86349 D44 1.77340 0.00138 0.00000 0.05354 0.05008 1.82347 Item Value Threshold Converged? Maximum Force 0.004195 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.079794 0.001800 NO RMS Displacement 0.027430 0.001200 NO Predicted change in Energy=-4.067058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082709 -0.625056 -1.312770 2 1 0 -0.787300 -0.919221 -1.899758 3 6 0 0.504841 -1.473085 -0.283238 4 1 0 1.491791 -1.325844 0.138146 5 1 0 0.174424 -2.509531 -0.268971 6 6 0 0.473086 0.718890 -1.333063 7 1 0 0.118471 1.370415 -2.128765 8 1 0 1.459219 0.973332 -0.963817 9 6 0 -0.082709 0.625056 1.312770 10 1 0 0.787300 0.919221 1.899758 11 6 0 -0.473086 -0.718890 1.333063 12 1 0 -1.459219 -0.973332 0.963817 13 1 0 -0.118471 -1.370415 2.128765 14 6 0 -0.504841 1.473085 0.283238 15 1 0 -0.174424 2.509531 0.268971 16 1 0 -1.491791 1.325844 -0.138146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089955 0.000000 3 C 1.399030 2.142319 0.000000 4 H 2.140508 3.084258 1.083196 0.000000 5 H 2.156194 2.472542 1.087934 1.817227 0.000000 6 C 1.399642 2.143157 2.430616 2.717196 3.412359 7 H 2.156161 2.472913 3.411853 3.780834 4.303015 8 H 2.138082 3.082952 2.712744 2.549822 3.776750 9 C 2.912662 3.633397 2.700861 2.768537 3.520462 10 H 3.633397 4.505058 3.250904 2.939371 4.103089 11 C 2.705207 3.254227 2.034104 2.378436 2.488408 12 H 2.771585 2.941847 2.379586 3.084551 2.558996 13 H 3.527066 4.108516 2.493354 2.560760 2.670675 14 C 2.700861 3.250904 3.165480 3.441161 4.077691 15 H 3.520462 4.103089 4.077691 4.183717 5.059847 16 H 2.768537 2.939371 3.441161 4.001193 4.183717 6 7 8 9 10 6 C 0.000000 7 H 1.087831 0.000000 8 H 1.083302 1.819996 0.000000 9 C 2.705207 3.527066 2.771585 0.000000 10 H 3.254227 4.108516 2.941847 1.089955 0.000000 11 C 3.173434 4.086488 3.445733 1.399642 2.143157 12 H 3.445733 4.188832 4.002818 2.138082 3.082952 13 H 4.086488 5.069008 4.188832 2.156161 2.472913 14 C 2.034104 2.493354 2.379586 1.399030 2.142319 15 H 2.488408 2.670675 2.558996 2.156194 2.472542 16 H 2.378436 2.560760 3.084551 2.140508 3.084258 11 12 13 14 15 11 C 0.000000 12 H 1.083302 0.000000 13 H 1.087831 1.819996 0.000000 14 C 2.430616 2.712744 3.411853 0.000000 15 H 3.412359 3.776750 4.303015 1.087934 0.000000 16 H 2.717196 2.549822 3.780834 1.083196 1.817227 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082709 -0.625056 -1.312770 2 1 0 -0.787300 -0.919221 -1.899758 3 6 0 0.504841 -1.473085 -0.283238 4 1 0 1.491791 -1.325844 0.138146 5 1 0 0.174424 -2.509531 -0.268971 6 6 0 0.473086 0.718890 -1.333063 7 1 0 0.118471 1.370415 -2.128765 8 1 0 1.459219 0.973332 -0.963817 9 6 0 -0.082709 0.625056 1.312770 10 1 0 0.787300 0.919221 1.899758 11 6 0 -0.473086 -0.718890 1.333063 12 1 0 -1.459219 -0.973332 0.963817 13 1 0 -0.118471 -1.370415 2.128765 14 6 0 -0.504841 1.473085 0.283238 15 1 0 -0.174424 2.509531 0.268971 16 1 0 -1.491791 1.325844 -0.138146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312965 3.9619005 2.4269119 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8969507692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000306 0.004107 -0.000973 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555916808 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002773862 -0.002303609 -0.005474537 2 1 -0.000952304 0.000412397 0.000872242 3 6 -0.002034001 0.000678340 0.003847508 4 1 0.003444040 -0.001201425 -0.000901173 5 1 0.000091240 -0.000474002 -0.000888954 6 6 -0.001998051 0.001047291 0.003594351 7 1 0.000155902 -0.000117393 -0.000719710 8 1 0.003285576 0.000605142 -0.001750904 9 6 -0.002773862 0.002303609 0.005474537 10 1 0.000952304 -0.000412397 -0.000872242 11 6 0.001998051 -0.001047291 -0.003594351 12 1 -0.003285576 -0.000605142 0.001750904 13 1 -0.000155902 0.000117393 0.000719710 14 6 0.002034001 -0.000678340 -0.003847508 15 1 -0.000091240 0.000474002 0.000888954 16 1 -0.003444040 0.001201425 0.000901173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474537 RMS 0.002161610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977795 RMS 0.000711976 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01423 0.00699 0.00886 0.00998 0.01065 Eigenvalues --- 0.01258 0.01381 0.01474 0.01731 0.01820 Eigenvalues --- 0.02108 0.02406 0.02596 0.02920 0.03236 Eigenvalues --- 0.03316 0.03508 0.03904 0.05143 0.05893 Eigenvalues --- 0.06228 0.06381 0.06479 0.07508 0.10490 Eigenvalues --- 0.10848 0.12878 0.15673 0.24487 0.26525 Eigenvalues --- 0.27835 0.32193 0.37157 0.37713 0.38762 Eigenvalues --- 0.40018 0.40040 0.40070 0.40110 0.40463 Eigenvalues --- 0.40925 0.47480 Eigenvectors required to have negative eigenvalues: R8 A15 A28 A25 A32 1 0.24230 -0.22417 -0.22369 -0.22219 0.22167 A9 A16 D40 D19 D13 1 -0.22048 0.21975 0.18476 0.17873 0.15743 RFO step: Lambda0=1.586438606D-08 Lambda=-1.83557033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01900748 RMS(Int)= 0.00081953 Iteration 2 RMS(Cart)= 0.00061018 RMS(Int)= 0.00057484 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00057484 ClnCor: largest displacement from symmetrization is 1.93D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00018 0.00000 0.00041 0.00041 2.06013 R2 2.64378 0.00195 0.00000 0.00992 0.00998 2.65376 R3 2.64494 0.00185 0.00000 0.00932 0.00927 2.65421 R4 2.04694 0.00106 0.00000 0.01138 0.01170 2.05864 R5 2.05590 0.00041 0.00000 0.00260 0.00260 2.05850 R6 4.49677 0.00041 0.00000 0.03230 0.02983 4.52659 R7 4.49459 0.00053 0.00000 0.03501 0.03383 4.52842 R8 5.82896 0.00164 0.00000 0.10570 0.10469 5.93365 R9 2.05570 0.00041 0.00000 0.00263 0.00263 2.05834 R10 2.04714 0.00169 0.00000 0.00917 0.00914 2.05628 R11 4.49459 0.00129 0.00000 0.03029 0.03383 4.52842 R12 4.49677 0.00119 0.00000 0.02842 0.02983 4.52659 R13 2.05972 0.00018 0.00000 0.00042 0.00041 2.06013 R14 2.64494 0.00182 0.00000 0.00852 0.00927 2.65421 R15 2.64378 0.00198 0.00000 0.01055 0.00998 2.65376 R16 2.04714 0.00106 0.00000 0.01116 0.00914 2.05628 R17 2.05570 0.00041 0.00000 0.00284 0.00263 2.05834 R18 2.05590 0.00041 0.00000 0.00240 0.00260 2.05850 R19 2.04694 0.00170 0.00000 0.00979 0.01170 2.05864 A1 2.06412 -0.00002 0.00000 -0.00749 -0.00858 2.05555 A2 2.06459 -0.00004 0.00000 -0.00766 -0.00871 2.05588 A3 2.10429 -0.00025 0.00000 -0.00994 -0.01103 2.09326 A4 2.07009 0.00005 0.00000 -0.00678 -0.00821 2.06188 A5 2.08918 -0.00036 0.00000 -0.01921 -0.02018 2.06901 A6 1.58010 0.00041 0.00000 0.02263 0.01862 1.59872 A7 1.98354 -0.00018 0.00000 -0.01830 -0.01954 1.96400 A8 1.51329 0.00004 0.00000 0.00266 0.00540 1.51869 A9 1.02091 -0.00036 0.00000 -0.05099 -0.05266 0.96826 A10 2.08837 -0.00040 0.00000 -0.01718 -0.01800 2.07037 A11 2.06517 0.00004 0.00000 -0.00783 -0.00965 2.05552 A12 1.57813 0.00035 0.00000 0.01802 0.02211 1.60024 A13 1.98820 -0.00019 0.00000 -0.01822 -0.01906 1.96914 A14 1.51611 -0.00002 0.00000 0.00387 0.00172 1.51783 A15 2.11863 0.00055 0.00000 0.05140 0.04942 2.16805 A16 1.01997 -0.00058 0.00000 -0.05247 -0.05107 0.96890 A17 2.06459 -0.00005 0.00000 -0.00817 -0.00871 2.05588 A18 2.06412 -0.00001 0.00000 -0.00692 -0.00858 2.05555 A19 2.10429 -0.00025 0.00000 -0.00987 -0.01103 2.09326 A20 1.57813 0.00055 0.00000 0.02293 0.02211 1.60024 A21 1.51611 -0.00007 0.00000 -0.00060 0.00172 1.51783 A22 2.06517 0.00029 0.00000 -0.00094 -0.00965 2.05552 A23 2.08837 -0.00039 0.00000 -0.01831 -0.01800 2.07037 A24 1.98820 -0.00039 0.00000 -0.02268 -0.01906 1.96914 A25 1.01997 -0.00031 0.00000 -0.04981 -0.05107 0.96890 A26 1.58010 0.00021 0.00000 0.01769 0.01862 1.59872 A27 1.51329 0.00009 0.00000 0.00755 0.00540 1.51869 A28 2.11720 0.00061 0.00000 0.05232 0.05078 2.16798 A29 2.08918 -0.00038 0.00000 -0.01807 -0.02018 2.06901 A30 2.07009 -0.00020 0.00000 -0.01353 -0.00821 2.06188 A31 1.98354 0.00002 0.00000 -0.01367 -0.01954 1.96400 A32 1.02091 -0.00062 0.00000 -0.05326 -0.05266 0.96826 D1 2.87898 -0.00015 0.00000 -0.01370 -0.01358 2.86540 D2 0.31622 0.00084 0.00000 0.07512 0.07482 0.39104 D3 -1.19368 0.00055 0.00000 0.05865 0.05806 -1.13562 D4 -0.60323 -0.00118 0.00000 -0.09748 -0.09708 -0.70031 D5 3.11719 -0.00019 0.00000 -0.00866 -0.00868 3.10851 D6 1.60729 -0.00048 0.00000 -0.02513 -0.02545 1.58184 D7 -0.31740 -0.00084 0.00000 -0.07490 -0.07461 -0.39201 D8 -2.87967 0.00026 0.00000 0.01133 0.01118 -2.86848 D9 1.19464 -0.00065 0.00000 -0.05973 -0.06013 1.13451 D10 -3.11828 0.00019 0.00000 0.00886 0.00888 -3.10940 D11 0.60263 0.00129 0.00000 0.09509 0.09468 0.69731 D12 -1.60624 0.00037 0.00000 0.02404 0.02336 -1.58288 D13 1.86349 0.00046 0.00000 0.04595 0.04703 1.91053 D14 -1.82347 -0.00054 0.00000 -0.03830 -0.03680 -1.86027 D15 -2.04358 0.00038 0.00000 0.01485 0.00563 -2.03795 D16 2.15007 0.00077 0.00000 0.03553 0.02686 2.17693 D17 -2.03650 0.00002 0.00000 0.00842 0.00561 -2.03089 D18 2.15791 0.00044 0.00000 0.02810 0.02479 2.18270 D19 -1.85761 -0.00079 0.00000 -0.04969 -0.04899 -1.90660 D20 1.83135 0.00032 0.00000 0.03168 0.03192 1.86326 D21 0.05865 0.00017 0.00000 0.00993 0.01532 0.07397 D22 2.03650 0.00024 0.00000 0.00308 -0.00561 2.03089 D23 -2.15791 -0.00019 0.00000 -0.01528 -0.02479 -2.18270 D24 -0.12906 -0.00030 0.00000 -0.02221 -0.03424 -0.16330 D25 2.04358 -0.00013 0.00000 -0.00352 -0.00563 2.03795 D26 -2.15007 -0.00052 0.00000 -0.02287 -0.02686 -2.17693 D27 -0.12896 -0.00030 0.00000 -0.02225 -0.03433 -0.16329 D28 -1.19464 0.00061 0.00000 0.05835 0.06013 -1.13451 D29 2.87967 -0.00018 0.00000 -0.01402 -0.01118 2.86848 D30 0.31740 0.00086 0.00000 0.07120 0.07461 0.39201 D31 1.60624 -0.00041 0.00000 -0.02490 -0.02336 1.58288 D32 -0.60263 -0.00120 0.00000 -0.09727 -0.09468 -0.69731 D33 3.11828 -0.00017 0.00000 -0.01205 -0.00888 3.10940 D34 1.19368 -0.00058 0.00000 -0.05943 -0.05806 1.13562 D35 -0.31622 -0.00082 0.00000 -0.07868 -0.07482 -0.39104 D36 -2.87898 0.00023 0.00000 0.01053 0.01358 -2.86540 D37 -1.60729 0.00045 0.00000 0.02403 0.02545 -1.58184 D38 -3.11719 0.00021 0.00000 0.00478 0.00868 -3.10851 D39 0.60323 0.00125 0.00000 0.09400 0.09708 0.70031 D40 1.85761 0.00079 0.00000 0.04932 0.04899 1.90660 D41 -1.83135 -0.00020 0.00000 -0.03030 -0.03192 -1.86326 D42 0.05858 0.00017 0.00000 0.00995 0.01534 0.07392 D43 -1.86349 -0.00046 0.00000 -0.04574 -0.04703 -1.91053 D44 1.82347 0.00065 0.00000 0.03972 0.03680 1.86027 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.051271 0.001800 NO RMS Displacement 0.019181 0.001200 NO Predicted change in Energy=-1.032043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100955 -0.624060 -1.312218 2 1 0 -0.791377 -0.903642 -1.872626 3 6 0 0.504482 -1.464838 -0.262294 4 1 0 1.515137 -1.350547 0.127934 5 1 0 0.175440 -2.503225 -0.271141 6 6 0 0.475133 0.729726 -1.309390 7 1 0 0.125048 1.369542 -2.118393 8 1 0 1.483140 0.976482 -0.982162 9 6 0 -0.100955 0.624060 1.312218 10 1 0 0.791377 0.903642 1.872626 11 6 0 -0.475133 -0.729726 1.309390 12 1 0 -1.483140 -0.976482 0.982162 13 1 0 -0.125048 -1.369542 2.118393 14 6 0 -0.504482 1.464838 0.262294 15 1 0 -0.175440 2.503225 0.271141 16 1 0 -1.515137 1.350547 -0.127934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 C 1.404309 2.141813 0.000000 4 H 2.145165 3.085769 1.089387 0.000000 5 H 2.149570 2.461332 1.089309 1.811826 0.000000 6 C 1.404547 2.142236 2.431745 2.734053 3.408776 7 H 2.150569 2.463250 3.409220 3.791730 4.291061 8 H 2.140352 3.082405 2.726908 2.578449 3.784705 9 C 2.913114 3.599137 2.684983 2.813068 3.516153 10 H 3.599137 4.449529 3.201545 2.940944 4.072083 11 C 2.686237 3.202419 1.992542 2.396337 2.463051 12 H 2.810291 2.938309 2.395371 3.139951 2.579264 13 H 3.517942 4.072996 2.464357 2.579243 2.661842 14 C 2.684983 3.201545 3.142642 3.467463 4.061080 15 H 3.516153 4.072083 4.061080 4.210715 5.047943 16 H 2.813068 2.940944 3.467463 4.067423 4.210715 6 7 8 9 10 6 C 0.000000 7 H 1.089224 0.000000 8 H 1.088138 1.813817 0.000000 9 C 2.686237 3.517942 2.810291 0.000000 10 H 3.202419 4.072996 2.938309 1.090174 0.000000 11 C 3.144999 4.064092 3.463696 1.404547 2.142236 12 H 3.463696 4.207557 4.058504 2.140352 3.082405 13 H 4.064092 5.051285 4.207557 2.150569 2.463250 14 C 1.992542 2.464357 2.395371 1.404309 2.141813 15 H 2.463051 2.661842 2.579264 2.149570 2.461332 16 H 2.396337 2.579243 3.139951 2.145165 3.085769 11 12 13 14 15 11 C 0.000000 12 H 1.088138 0.000000 13 H 1.089224 1.813817 0.000000 14 C 2.431745 2.726908 3.409220 0.000000 15 H 3.408776 3.784705 4.291061 1.089309 0.000000 16 H 2.734053 2.578449 3.791730 1.089387 1.811826 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100955 -0.624060 -1.312218 2 1 0 -0.791377 -0.903642 -1.872626 3 6 0 0.504482 -1.464838 -0.262294 4 1 0 1.515137 -1.350547 0.127934 5 1 0 0.175440 -2.503225 -0.271141 6 6 0 0.475133 0.729726 -1.309390 7 1 0 0.125048 1.369542 -2.118393 8 1 0 1.483140 0.976482 -0.982162 9 6 0 -0.100955 0.624060 1.312218 10 1 0 0.791377 0.903642 1.872626 11 6 0 -0.475133 -0.729726 1.309390 12 1 0 -1.483140 -0.976482 0.982162 13 1 0 -0.125048 -1.369542 2.118393 14 6 0 -0.504482 1.464838 0.262294 15 1 0 -0.175440 2.503225 0.271141 16 1 0 -1.515137 1.350547 -0.127934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5234603 4.0232666 2.4494141 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2916001891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000498 0.003350 -0.000807 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556840939 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000014054 -0.000219121 -0.000899410 2 1 -0.000144859 -0.000117336 -0.000162619 3 6 0.000027825 -0.001065332 0.001349417 4 1 -0.000774429 0.000277434 0.000109082 5 1 -0.000319659 -0.000177831 0.000000299 6 6 -0.000539117 0.000639667 0.000372597 7 1 -0.000174523 0.000175472 -0.000076093 8 1 -0.000061139 0.000674348 0.000241142 9 6 0.000014054 0.000219121 0.000899410 10 1 0.000144859 0.000117336 0.000162619 11 6 0.000539117 -0.000639667 -0.000372597 12 1 0.000061139 -0.000674348 -0.000241142 13 1 0.000174523 -0.000175472 0.000076093 14 6 -0.000027825 0.001065332 -0.001349417 15 1 0.000319659 0.000177831 -0.000000299 16 1 0.000774429 -0.000277434 -0.000109082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349417 RMS 0.000504963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405669 RMS 0.000338412 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01408 0.00678 0.00872 0.00983 0.01159 Eigenvalues --- 0.01253 0.01402 0.01468 0.01707 0.01808 Eigenvalues --- 0.02093 0.02395 0.02576 0.02863 0.03139 Eigenvalues --- 0.03304 0.03426 0.03821 0.04991 0.05671 Eigenvalues --- 0.06112 0.06222 0.06368 0.07237 0.10110 Eigenvalues --- 0.10536 0.12699 0.15370 0.23775 0.26368 Eigenvalues --- 0.27193 0.31900 0.37034 0.37702 0.38734 Eigenvalues --- 0.40016 0.40038 0.40068 0.40107 0.40460 Eigenvalues --- 0.40927 0.47603 Eigenvectors required to have negative eigenvalues: R8 A15 A28 A25 A32 1 0.23227 -0.22436 -0.22368 -0.22083 0.22079 A16 A9 D40 D19 D13 1 0.21932 -0.21869 0.18658 0.18156 0.15966 RFO step: Lambda0=1.088577445D-07 Lambda=-7.77414118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481441 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 6.25D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00023 0.00000 0.00050 0.00050 2.06063 R2 2.65376 0.00136 0.00000 0.00255 0.00255 2.65631 R3 2.65421 0.00141 0.00000 0.00247 0.00247 2.65668 R4 2.05864 -0.00008 0.00000 -0.00014 -0.00014 2.05851 R5 2.05850 0.00027 0.00000 0.00051 0.00051 2.05900 R6 4.52659 -0.00035 0.00000 -0.00907 -0.01100 4.51559 R7 4.52842 -0.00046 0.00000 -0.01199 -0.01414 4.51428 R8 5.93365 -0.00029 0.00000 -0.01183 -0.01330 5.92035 R9 2.05834 0.00022 0.00000 0.00059 0.00059 2.05893 R10 2.05628 0.00044 0.00000 0.00124 0.00124 2.05753 R11 4.52842 -0.00064 0.00000 -0.01695 -0.01414 4.51428 R12 4.52659 -0.00045 0.00000 -0.01313 -0.01100 4.51559 R13 2.06013 0.00023 0.00000 0.00051 0.00050 2.06063 R14 2.65421 0.00141 0.00000 0.00210 0.00247 2.65668 R15 2.65376 0.00135 0.00000 0.00278 0.00255 2.65631 R16 2.05628 0.00060 0.00000 0.00227 0.00124 2.05753 R17 2.05834 0.00022 0.00000 0.00065 0.00059 2.05893 R18 2.05850 0.00027 0.00000 0.00046 0.00051 2.05900 R19 2.05864 -0.00017 0.00000 -0.00106 -0.00014 2.05851 A1 2.05555 -0.00017 0.00000 -0.00203 -0.00204 2.05351 A2 2.05588 -0.00007 0.00000 -0.00247 -0.00247 2.05340 A3 2.09326 0.00021 0.00000 0.00222 0.00221 2.09547 A4 2.06188 -0.00024 0.00000 -0.00002 -0.00002 2.06186 A5 2.06901 0.00012 0.00000 -0.00152 -0.00151 2.06750 A6 1.59872 0.00012 0.00000 0.00716 0.00609 1.60482 A7 1.96400 0.00012 0.00000 0.00200 0.00199 1.96599 A8 1.51869 -0.00016 0.00000 -0.00674 -0.00587 1.51282 A9 0.96826 0.00007 0.00000 0.00156 0.00116 0.96941 A10 2.07037 -0.00005 0.00000 -0.00256 -0.00255 2.06782 A11 2.05552 0.00013 0.00000 0.00447 0.00447 2.05999 A12 1.60024 0.00009 0.00000 0.00262 0.00381 1.60405 A13 1.96914 -0.00002 0.00000 -0.00219 -0.00219 1.96695 A14 1.51783 0.00001 0.00000 -0.00367 -0.00452 1.51332 A15 2.16805 -0.00022 0.00000 -0.00008 -0.00055 2.16749 A16 0.96890 0.00008 0.00000 -0.00048 -0.00012 0.96878 A17 2.05588 -0.00006 0.00000 -0.00240 -0.00247 2.05340 A18 2.05555 -0.00017 0.00000 -0.00203 -0.00204 2.05351 A19 2.09326 0.00021 0.00000 0.00222 0.00221 2.09547 A20 1.60024 0.00011 0.00000 0.00343 0.00381 1.60405 A21 1.51783 0.00000 0.00000 -0.00423 -0.00452 1.51332 A22 2.05552 0.00018 0.00000 0.00745 0.00447 2.05999 A23 2.07037 -0.00005 0.00000 -0.00296 -0.00255 2.06782 A24 1.96914 -0.00007 0.00000 -0.00425 -0.00219 1.96695 A25 0.96890 0.00007 0.00000 0.00044 -0.00012 0.96878 A26 1.59872 0.00013 0.00000 0.00650 0.00609 1.60482 A27 1.51869 -0.00013 0.00000 -0.00593 -0.00587 1.51282 A28 2.16798 0.00001 0.00000 -0.00153 -0.00204 2.16594 A29 2.06901 0.00012 0.00000 -0.00120 -0.00151 2.06750 A30 2.06188 -0.00028 0.00000 -0.00289 -0.00002 2.06186 A31 1.96400 0.00018 0.00000 0.00424 0.00199 1.96599 A32 0.96826 0.00012 0.00000 0.00104 0.00116 0.96941 D1 2.86540 -0.00002 0.00000 0.00122 0.00122 2.86662 D2 0.39104 -0.00007 0.00000 -0.00024 -0.00024 0.39080 D3 -1.13562 0.00005 0.00000 0.00355 0.00315 -1.13248 D4 -0.70031 -0.00009 0.00000 -0.00526 -0.00526 -0.70557 D5 3.10851 -0.00014 0.00000 -0.00671 -0.00672 3.10179 D6 1.58184 -0.00002 0.00000 -0.00292 -0.00333 1.57852 D7 -0.39201 0.00006 0.00000 0.00109 0.00109 -0.39092 D8 -2.86848 -0.00002 0.00000 0.00230 0.00231 -2.86618 D9 1.13451 0.00012 0.00000 -0.00168 -0.00200 1.13251 D10 -3.10940 0.00015 0.00000 0.00746 0.00746 -3.10194 D11 0.69731 0.00008 0.00000 0.00867 0.00867 0.70599 D12 -1.58288 0.00022 0.00000 0.00469 0.00437 -1.57851 D13 1.91053 -0.00011 0.00000 0.00142 0.00172 1.91225 D14 -1.86027 -0.00005 0.00000 0.00156 0.00187 -1.85840 D15 -2.03795 0.00037 0.00000 0.01067 0.00778 -2.03018 D16 2.17693 0.00026 0.00000 0.01253 0.00960 2.18653 D17 -2.03089 -0.00003 0.00000 0.00373 0.00318 -2.02771 D18 2.18270 0.00002 0.00000 0.00687 0.00594 2.18863 D19 -1.90660 -0.00004 0.00000 -0.00417 -0.00388 -1.91048 D20 1.86326 -0.00010 0.00000 -0.00270 -0.00241 1.86085 D21 0.07397 0.00003 0.00000 0.00400 0.00568 0.07966 D22 2.03089 0.00007 0.00000 -0.00023 -0.00318 2.02771 D23 -2.18270 0.00002 0.00000 -0.00293 -0.00594 -2.18863 D24 -0.16330 -0.00006 0.00000 -0.00834 -0.01207 -0.17538 D25 2.03795 -0.00033 0.00000 -0.00722 -0.00778 2.03018 D26 -2.17693 -0.00021 0.00000 -0.00873 -0.00960 -2.18653 D27 -0.16329 -0.00008 0.00000 -0.00821 -0.01193 -0.17522 D28 -1.13451 -0.00012 0.00000 0.00111 0.00200 -1.13251 D29 2.86848 0.00001 0.00000 -0.00302 -0.00231 2.86618 D30 0.39201 -0.00006 0.00000 -0.00186 -0.00109 0.39092 D31 1.58288 -0.00022 0.00000 -0.00508 -0.00437 1.57851 D32 -0.69731 -0.00009 0.00000 -0.00922 -0.00867 -0.70599 D33 3.10940 -0.00016 0.00000 -0.00805 -0.00746 3.10194 D34 1.13562 -0.00001 0.00000 -0.00366 -0.00315 1.13248 D35 -0.39104 0.00007 0.00000 -0.00043 0.00024 -0.39080 D36 -2.86540 -0.00003 0.00000 -0.00224 -0.00122 -2.86662 D37 -1.58184 0.00007 0.00000 0.00262 0.00333 -1.57852 D38 -3.10851 0.00014 0.00000 0.00584 0.00672 -3.10179 D39 0.70031 0.00004 0.00000 0.00404 0.00526 0.70557 D40 1.90660 0.00004 0.00000 0.00369 0.00388 1.91048 D41 -1.86326 0.00011 0.00000 0.00273 0.00241 -1.86085 D42 0.07392 0.00006 0.00000 0.00393 0.00558 0.07950 D43 -1.91053 0.00012 0.00000 -0.00163 -0.00172 -1.91225 D44 1.86027 0.00004 0.00000 -0.00154 -0.00187 1.85840 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.018975 0.001800 NO RMS Displacement 0.004594 0.001200 NO Predicted change in Energy=-3.736725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103257 -0.623467 -1.312473 2 1 0 -0.788937 -0.902383 -1.873948 3 6 0 0.501796 -1.465836 -0.260118 4 1 0 1.511328 -1.353734 0.133436 5 1 0 0.168462 -2.503120 -0.270661 6 6 0 0.473926 0.732632 -1.308013 7 1 0 0.119613 1.370706 -2.116972 8 1 0 1.481678 0.986523 -0.983278 9 6 0 -0.103257 0.623467 1.312473 10 1 0 0.788937 0.902383 1.873948 11 6 0 -0.473926 -0.732632 1.308013 12 1 0 -1.481678 -0.986523 0.983278 13 1 0 -0.119613 -1.370706 2.116972 14 6 0 -0.501796 1.465836 0.260118 15 1 0 -0.168462 2.503120 0.270661 16 1 0 -1.511328 1.353734 -0.133436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090439 0.000000 3 C 1.405657 2.141943 0.000000 4 H 2.146301 3.086183 1.089314 0.000000 5 H 2.150051 2.459574 1.089578 1.813194 0.000000 6 C 1.405852 2.142050 2.435595 2.739873 3.411671 7 H 2.150398 2.459971 3.411736 3.797865 4.291594 8 H 2.144873 3.084955 2.738100 2.593209 3.796046 9 C 2.913389 3.598841 2.684086 2.811821 3.515066 10 H 3.598841 4.448999 3.200804 2.939608 4.072074 11 C 2.685517 3.202019 1.987122 2.388855 2.457539 12 H 2.813236 2.941209 2.389548 3.132915 2.568149 13 H 3.516977 4.073667 2.458811 2.568009 2.658220 14 C 2.684086 3.200804 3.142060 3.466799 4.059998 15 H 3.515066 4.072074 4.059998 4.209020 5.046681 16 H 2.811821 2.939608 3.466799 4.066701 4.209020 6 7 8 9 10 6 C 0.000000 7 H 1.089537 0.000000 8 H 1.088796 1.813306 0.000000 9 C 2.685517 3.516977 2.813236 0.000000 10 H 3.202019 4.073667 2.941209 1.090439 0.000000 11 C 3.144680 4.062861 3.468413 1.405852 2.142050 12 H 3.468413 4.210963 4.067152 2.144873 3.084955 13 H 4.062861 5.049638 4.210963 2.150398 2.459971 14 C 1.987122 2.458811 2.389548 1.405657 2.141943 15 H 2.457539 2.658220 2.568149 2.150051 2.459574 16 H 2.388855 2.568009 3.132915 2.146301 3.086183 11 12 13 14 15 11 C 0.000000 12 H 1.088796 0.000000 13 H 1.089537 1.813306 0.000000 14 C 2.435595 2.738100 3.411736 0.000000 15 H 3.411671 3.796046 4.291594 1.089578 0.000000 16 H 2.739873 2.593209 3.797865 1.089314 1.813194 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103257 -0.623467 -1.312473 2 1 0 -0.788937 -0.902383 -1.873948 3 6 0 0.501796 -1.465836 -0.260118 4 1 0 1.511328 -1.353734 0.133436 5 1 0 0.168462 -2.503120 -0.270661 6 6 0 0.473926 0.732632 -1.308013 7 1 0 0.119613 1.370706 -2.116972 8 1 0 1.481678 0.986523 -0.983278 9 6 0 -0.103257 0.623467 1.312473 10 1 0 0.788937 0.902383 1.873948 11 6 0 -0.473926 -0.732632 1.308013 12 1 0 -1.481678 -0.986523 0.983278 13 1 0 -0.119613 -1.370706 2.116972 14 6 0 -0.501796 1.465836 0.260118 15 1 0 -0.168462 2.503120 0.270661 16 1 0 -1.511328 1.353734 -0.133436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143615 4.0333886 2.4485604 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2708238760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 0.000185 0.000111 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556891938 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010278 0.000002469 -0.000253093 2 1 0.000028692 -0.000096402 -0.000151308 3 6 -0.000047341 -0.000225961 0.000886434 4 1 -0.000624648 0.000037507 -0.000127561 5 1 -0.000007464 -0.000062298 -0.000060686 6 6 -0.000270791 0.000295808 0.000486587 7 1 -0.000033841 0.000033324 -0.000049310 8 1 -0.000332077 0.000123974 0.000058940 9 6 0.000010278 -0.000002469 0.000253093 10 1 -0.000028692 0.000096402 0.000151308 11 6 0.000270791 -0.000295808 -0.000486587 12 1 0.000332077 -0.000123974 -0.000058940 13 1 0.000033841 -0.000033324 0.000049310 14 6 0.000047341 0.000225961 -0.000886434 15 1 0.000007464 0.000062298 0.000060686 16 1 0.000624648 -0.000037507 0.000127561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886434 RMS 0.000280114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409528 RMS 0.000129824 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01409 0.00392 0.00805 0.00872 0.01016 Eigenvalues --- 0.01253 0.01275 0.01539 0.01765 0.01867 Eigenvalues --- 0.02116 0.02181 0.02521 0.02961 0.03100 Eigenvalues --- 0.03160 0.03404 0.03814 0.04966 0.05683 Eigenvalues --- 0.06048 0.06188 0.06370 0.07224 0.10086 Eigenvalues --- 0.10517 0.12688 0.15347 0.23782 0.26364 Eigenvalues --- 0.27197 0.31868 0.36987 0.37703 0.38734 Eigenvalues --- 0.40016 0.40032 0.40067 0.40106 0.40458 Eigenvalues --- 0.40927 0.46877 Eigenvectors required to have negative eigenvalues: R8 A15 A28 A32 A16 1 0.23738 -0.22488 -0.22408 0.22137 0.21979 A25 A9 D19 D40 D13 1 -0.21908 -0.21728 0.18492 0.18465 0.15816 RFO step: Lambda0=2.676852490D-11 Lambda=-8.82695926D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940789 RMS(Int)= 0.00008340 Iteration 2 RMS(Cart)= 0.00007998 RMS(Int)= 0.00005171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005171 ClnCor: largest displacement from symmetrization is 2.05D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06063 0.00008 0.00000 0.00047 0.00047 2.06111 R2 2.65631 0.00041 0.00000 0.00360 0.00358 2.65989 R3 2.65668 0.00038 0.00000 0.00286 0.00288 2.65955 R4 2.05851 -0.00028 0.00000 -0.00268 -0.00268 2.05583 R5 2.05900 0.00006 0.00000 0.00036 0.00036 2.05937 R6 4.51559 -0.00026 0.00000 -0.03950 -0.03523 4.48036 R7 4.51428 -0.00027 0.00000 -0.03146 -0.03086 4.48342 R8 5.92035 -0.00023 0.00000 -0.02483 -0.02406 5.89629 R9 2.05893 0.00007 0.00000 0.00079 0.00079 2.05972 R10 2.05753 -0.00007 0.00000 -0.00098 -0.00098 2.05655 R11 4.51428 -0.00041 0.00000 -0.02800 -0.03086 4.48342 R12 4.51559 -0.00035 0.00000 -0.03439 -0.03523 4.48036 R13 2.06063 0.00008 0.00000 0.00047 0.00047 2.06111 R14 2.65668 0.00039 0.00000 0.00318 0.00288 2.65955 R15 2.65631 0.00039 0.00000 0.00345 0.00358 2.65989 R16 2.05753 0.00005 0.00000 -0.00199 -0.00098 2.05655 R17 2.05893 0.00007 0.00000 0.00057 0.00079 2.05972 R18 2.05900 0.00006 0.00000 0.00058 0.00036 2.05937 R19 2.05851 -0.00036 0.00000 -0.00120 -0.00268 2.05583 A1 2.05351 -0.00004 0.00000 -0.00252 -0.00252 2.05099 A2 2.05340 -0.00001 0.00000 -0.00271 -0.00269 2.05071 A3 2.09547 0.00006 0.00000 0.00166 0.00159 2.09706 A4 2.06186 -0.00012 0.00000 -0.00354 -0.00365 2.05821 A5 2.06750 0.00004 0.00000 -0.00444 -0.00451 2.06298 A6 1.60482 -0.00004 0.00000 0.00438 0.00867 1.61349 A7 1.96599 0.00000 0.00000 -0.00798 -0.00813 1.95786 A8 1.51282 0.00001 0.00000 0.00847 0.00641 1.51922 A9 0.96941 -0.00009 0.00000 -0.01076 -0.00936 0.96006 A10 2.06782 -0.00003 0.00000 -0.00618 -0.00619 2.06164 A11 2.05999 0.00001 0.00000 0.00077 0.00064 2.06063 A12 1.60405 0.00007 0.00000 0.01888 0.01437 1.61841 A13 1.96695 0.00000 0.00000 -0.00511 -0.00511 1.96184 A14 1.51332 0.00001 0.00000 -0.00831 -0.00575 1.50757 A15 2.16749 -0.00004 0.00000 0.00263 0.00484 2.17233 A16 0.96878 -0.00003 0.00000 -0.00573 -0.00733 0.96144 A17 2.05340 0.00000 0.00000 -0.00200 -0.00269 2.05071 A18 2.05351 -0.00004 0.00000 -0.00342 -0.00252 2.05099 A19 2.09547 0.00005 0.00000 0.00182 0.00159 2.09706 A20 1.60405 0.00006 0.00000 0.01345 0.01437 1.61841 A21 1.51332 0.00001 0.00000 -0.00313 -0.00575 1.50757 A22 2.05999 0.00000 0.00000 -0.00554 0.00064 2.06063 A23 2.06782 -0.00005 0.00000 -0.00449 -0.00619 2.06164 A24 1.96695 0.00000 0.00000 -0.00089 -0.00511 1.96184 A25 0.96878 -0.00007 0.00000 -0.00720 -0.00733 0.96144 A26 1.60482 -0.00001 0.00000 0.00987 0.00867 1.61349 A27 1.51282 0.00003 0.00000 0.00364 0.00641 1.51922 A28 2.16594 0.00009 0.00000 0.00744 0.00910 2.17505 A29 2.06750 0.00005 0.00000 -0.00595 -0.00451 2.06298 A30 2.06186 -0.00011 0.00000 0.00342 -0.00365 2.05821 A31 1.96599 0.00001 0.00000 -0.01232 -0.00813 1.95786 A32 0.96941 -0.00002 0.00000 -0.00853 -0.00936 0.96006 D1 2.86662 -0.00014 0.00000 -0.01992 -0.01990 2.84672 D2 0.39080 -0.00002 0.00000 0.00789 0.00787 0.39867 D3 -1.13248 -0.00001 0.00000 -0.00408 -0.00400 -1.13648 D4 -0.70557 -0.00013 0.00000 -0.02963 -0.02961 -0.73518 D5 3.10179 -0.00001 0.00000 -0.00182 -0.00185 3.09995 D6 1.57852 0.00000 0.00000 -0.01379 -0.01372 1.56480 D7 -0.39092 0.00001 0.00000 0.00058 0.00062 -0.39030 D8 -2.86618 0.00006 0.00000 0.01878 0.01880 -2.84738 D9 1.13251 0.00006 0.00000 0.00129 0.00171 1.13422 D10 -3.10194 0.00001 0.00000 0.01024 0.01029 -3.09165 D11 0.70599 0.00006 0.00000 0.02844 0.02847 0.73446 D12 -1.57851 0.00006 0.00000 0.01096 0.01138 -1.56713 D13 1.91225 -0.00002 0.00000 0.00893 0.00802 1.92027 D14 -1.85840 -0.00012 0.00000 -0.01617 -0.01695 -1.87535 D15 -2.03018 0.00009 0.00000 0.00308 0.01202 -2.01816 D16 2.18653 0.00005 0.00000 0.00768 0.01681 2.20334 D17 -2.02771 -0.00007 0.00000 0.00068 0.00314 -2.02457 D18 2.18863 -0.00002 0.00000 0.00584 0.01009 2.19872 D19 -1.91048 -0.00007 0.00000 -0.01684 -0.01753 -1.92801 D20 1.86085 -0.00001 0.00000 0.00092 0.00022 1.86107 D21 0.07966 -0.00001 0.00000 0.01454 0.00917 0.08882 D22 2.02771 0.00004 0.00000 -0.01256 -0.00314 2.02457 D23 -2.18863 0.00000 0.00000 -0.01970 -0.01009 -2.19872 D24 -0.17538 0.00000 0.00000 -0.03136 -0.01936 -0.19474 D25 2.03018 -0.00011 0.00000 -0.01473 -0.01202 2.01816 D26 -2.18653 -0.00007 0.00000 -0.02113 -0.01681 -2.20334 D27 -0.17522 -0.00001 0.00000 -0.03182 -0.01983 -0.19505 D28 -1.13251 -0.00005 0.00000 -0.00048 -0.00171 -1.13422 D29 2.86618 -0.00008 0.00000 -0.01408 -0.01880 2.84738 D30 0.39092 -0.00001 0.00000 0.00321 -0.00062 0.39030 D31 1.57851 -0.00005 0.00000 -0.01040 -0.01138 1.56713 D32 -0.70599 -0.00008 0.00000 -0.02400 -0.02847 -0.73446 D33 3.10194 -0.00001 0.00000 -0.00671 -0.01029 3.09165 D34 1.13248 0.00005 0.00000 0.00578 0.00400 1.13648 D35 -0.39080 0.00002 0.00000 -0.00364 -0.00787 -0.39867 D36 -2.86662 0.00010 0.00000 0.02404 0.01990 -2.84672 D37 -1.57852 0.00004 0.00000 0.01536 0.01372 -1.56480 D38 -3.10179 0.00001 0.00000 0.00593 0.00185 -3.09995 D39 0.70557 0.00009 0.00000 0.03361 0.02961 0.73518 D40 1.91048 0.00009 0.00000 0.01545 0.01753 1.92801 D41 -1.86085 0.00001 0.00000 -0.00208 -0.00022 -1.86107 D42 0.07950 0.00001 0.00000 0.01493 0.00961 0.08911 D43 -1.91225 0.00005 0.00000 -0.00984 -0.00802 -1.92027 D44 1.85840 0.00011 0.00000 0.01441 0.01695 1.87535 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.027021 0.001800 NO RMS Displacement 0.009013 0.001200 NO Predicted change in Energy=-3.692632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105926 -0.626052 -1.307642 2 1 0 -0.781186 -0.909152 -1.875526 3 6 0 0.495813 -1.467185 -0.248544 4 1 0 1.507205 -1.363553 0.138577 5 1 0 0.167356 -2.506091 -0.268317 6 6 0 0.464662 0.734804 -1.298438 7 1 0 0.105314 1.366359 -2.110850 8 1 0 1.473463 0.996263 -0.984895 9 6 0 -0.105926 0.626052 1.307642 10 1 0 0.781186 0.909152 1.875526 11 6 0 -0.464662 -0.734804 1.298438 12 1 0 -1.473463 -0.996263 0.984895 13 1 0 -0.105314 -1.366359 2.110850 14 6 0 -0.495813 1.467185 0.248544 15 1 0 -0.167356 2.506091 0.268317 16 1 0 -1.507205 1.363553 -0.138577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090690 0.000000 3 C 1.407553 2.142241 0.000000 4 H 2.144538 3.082179 1.087896 0.000000 5 H 2.149073 2.456229 1.089771 1.807250 0.000000 6 C 1.407375 2.141906 2.439673 2.748638 3.413640 7 H 2.148219 2.453408 3.413158 3.804950 4.288898 8 H 2.146213 3.083387 2.750744 2.613821 3.806032 9 C 2.907293 3.597970 2.676835 2.815569 3.516909 10 H 3.597970 4.451700 3.200014 2.951150 4.078815 11 C 2.670028 3.194469 1.962663 2.372523 2.447780 12 H 2.808424 2.944290 2.370903 3.120182 2.557812 13 H 3.504107 4.069034 2.436854 2.547565 2.652126 14 C 2.676835 3.200014 3.137028 3.469474 4.061263 15 H 3.516909 4.078815 4.061263 4.218427 5.051927 16 H 2.815569 2.951150 3.469474 4.074382 4.218427 6 7 8 9 10 6 C 0.000000 7 H 1.089957 0.000000 8 H 1.088278 1.810132 0.000000 9 C 2.670028 3.504107 2.808424 0.000000 10 H 3.194469 4.069034 2.944290 1.090690 0.000000 11 C 3.125245 4.045121 3.459267 1.407375 2.141906 12 H 3.459267 4.202161 4.066276 2.146213 3.083387 13 H 4.045121 5.033375 4.202161 2.148219 2.453408 14 C 1.962663 2.436854 2.370903 1.407553 2.142241 15 H 2.447780 2.652126 2.557812 2.149073 2.456229 16 H 2.372523 2.547565 3.120182 2.144538 3.082179 11 12 13 14 15 11 C 0.000000 12 H 1.088278 0.000000 13 H 1.089957 1.810132 0.000000 14 C 2.439673 2.750744 3.413158 0.000000 15 H 3.413640 3.806032 4.288898 1.089771 0.000000 16 H 2.748638 2.613821 3.804950 1.087896 1.807250 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105926 -0.626052 -1.307642 2 1 0 -0.781186 -0.909152 -1.875526 3 6 0 0.495813 -1.467185 -0.248544 4 1 0 1.507205 -1.363553 0.138577 5 1 0 0.167356 -2.506091 -0.268317 6 6 0 0.464662 0.734804 -1.298438 7 1 0 0.105314 1.366359 -2.110850 8 1 0 1.473463 0.996263 -0.984895 9 6 0 -0.105926 0.626052 1.307642 10 1 0 0.781186 0.909152 1.875526 11 6 0 -0.464662 -0.734804 1.298438 12 1 0 -1.473463 -0.996263 0.984895 13 1 0 -0.105314 -1.366359 2.110850 14 6 0 -0.495813 1.467185 0.248544 15 1 0 -0.167356 2.506091 0.268317 16 1 0 -1.507205 1.363553 -0.138577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5113057 4.0810338 2.4594279 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6911748730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.14D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000882 -0.000218 -0.000498 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556897003 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000928113 -0.000310019 -0.000708156 2 1 -0.000012462 0.000026893 0.000054776 3 6 0.000435536 0.000382648 -0.000301688 4 1 0.000458292 0.000439251 0.000497405 5 1 -0.000542368 -0.000007732 0.000154812 6 6 -0.000094708 0.000846897 -0.000295630 7 1 0.000247920 -0.000131465 -0.000231069 8 1 0.000214587 -0.000007703 0.000260528 9 6 0.000928113 0.000310019 0.000708156 10 1 0.000012462 -0.000026893 -0.000054776 11 6 0.000094708 -0.000846897 0.000295630 12 1 -0.000214587 0.000007703 -0.000260528 13 1 -0.000247920 0.000131465 0.000231069 14 6 -0.000435536 -0.000382648 0.000301688 15 1 0.000542368 0.000007732 -0.000154812 16 1 -0.000458292 -0.000439251 -0.000497405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928113 RMS 0.000404057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720450 RMS 0.000236857 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01402 0.00376 0.00741 0.00868 0.01133 Eigenvalues --- 0.01239 0.01252 0.01531 0.01769 0.01870 Eigenvalues --- 0.02098 0.02130 0.02507 0.03003 0.03117 Eigenvalues --- 0.03203 0.03398 0.03796 0.04914 0.05620 Eigenvalues --- 0.06047 0.06154 0.06356 0.07192 0.10046 Eigenvalues --- 0.10478 0.12635 0.15304 0.23697 0.26333 Eigenvalues --- 0.27095 0.31781 0.36960 0.37696 0.38732 Eigenvalues --- 0.40015 0.40031 0.40066 0.40108 0.40457 Eigenvalues --- 0.40927 0.46852 Eigenvectors required to have negative eigenvalues: R8 A25 A15 A9 A28 1 0.22996 -0.22287 -0.22196 -0.22180 -0.22093 A32 A16 D40 D19 D13 1 0.21677 0.21569 0.19256 0.17872 0.16266 RFO step: Lambda0=7.395875604D-09 Lambda=-7.96831759D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691632 RMS(Int)= 0.00003698 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00001769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001769 ClnCor: largest displacement from symmetrization is 1.09D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 -0.00003 0.00000 -0.00016 -0.00016 2.06095 R2 2.65989 0.00048 0.00000 0.00086 0.00086 2.66075 R3 2.65955 0.00021 0.00000 0.00201 0.00201 2.66156 R4 2.05583 0.00072 0.00000 0.00071 0.00072 2.05654 R5 2.05937 0.00017 0.00000 0.00047 0.00047 2.05983 R6 4.48036 -0.00004 0.00000 0.00742 0.00732 4.48768 R7 4.48342 -0.00014 0.00000 -0.01037 -0.01251 4.47091 R8 5.89629 0.00008 0.00000 -0.00029 -0.00145 5.89484 R9 2.05972 0.00001 0.00000 0.00018 0.00018 2.05990 R10 2.05655 0.00029 0.00000 0.00189 0.00189 2.05844 R11 4.48342 -0.00005 0.00000 -0.01076 -0.01251 4.47091 R12 4.48036 -0.00004 0.00000 0.00423 0.00732 4.48768 R13 2.06111 -0.00003 0.00000 -0.00017 -0.00016 2.06095 R14 2.65955 0.00020 0.00000 0.00111 0.00201 2.66156 R15 2.65989 0.00050 0.00000 0.00195 0.00086 2.66075 R16 2.05655 0.00021 0.00000 0.00068 0.00189 2.05844 R17 2.05972 0.00001 0.00000 0.00007 0.00018 2.05990 R18 2.05937 0.00017 0.00000 0.00054 0.00047 2.05983 R19 2.05583 0.00072 0.00000 0.00112 0.00072 2.05654 A1 2.05099 0.00019 0.00000 0.00120 0.00118 2.05218 A2 2.05071 0.00022 0.00000 0.00052 0.00051 2.05122 A3 2.09706 -0.00042 0.00000 -0.00410 -0.00409 2.09297 A4 2.05821 0.00017 0.00000 -0.00388 -0.00389 2.05432 A5 2.06298 -0.00036 0.00000 -0.00138 -0.00140 2.06159 A6 1.61349 0.00025 0.00000 0.00542 0.00747 1.62096 A7 1.95786 0.00033 0.00000 0.01205 0.01204 1.96991 A8 1.51922 -0.00028 0.00000 -0.01039 -0.01180 1.50742 A9 0.96006 0.00020 0.00000 0.00423 0.00457 0.96462 A10 2.06164 -0.00007 0.00000 -0.00230 -0.00232 2.05932 A11 2.06063 0.00018 0.00000 0.00194 0.00192 2.06254 A12 1.61841 -0.00029 0.00000 -0.00361 -0.00599 1.61242 A13 1.96184 -0.00010 0.00000 -0.00784 -0.00787 1.95396 A14 1.50757 0.00026 0.00000 0.01031 0.01162 1.51919 A15 2.17233 0.00002 0.00000 0.00576 0.00705 2.17938 A16 0.96144 0.00010 0.00000 -0.00386 -0.00402 0.95742 A17 2.05071 0.00021 0.00000 0.00118 0.00051 2.05122 A18 2.05099 0.00019 0.00000 0.00039 0.00118 2.05218 A19 2.09706 -0.00041 0.00000 -0.00402 -0.00409 2.09297 A20 1.61841 -0.00032 0.00000 -0.00759 -0.00599 1.61242 A21 1.50757 0.00027 0.00000 0.01453 0.01162 1.51919 A22 2.06063 0.00013 0.00000 -0.00149 0.00192 2.06254 A23 2.06164 -0.00005 0.00000 -0.00129 -0.00232 2.05932 A24 1.96184 -0.00007 0.00000 -0.00561 -0.00787 1.95396 A25 0.96144 0.00012 0.00000 -0.00356 -0.00402 0.95742 A26 1.61349 0.00024 0.00000 0.00888 0.00747 1.62096 A27 1.51922 -0.00032 0.00000 -0.01402 -0.01180 1.50742 A28 2.17505 -0.00025 0.00000 -0.00493 -0.00699 2.16806 A29 2.06298 -0.00036 0.00000 -0.00285 -0.00140 2.06159 A30 2.05821 0.00020 0.00000 -0.00094 -0.00389 2.05432 A31 1.95786 0.00028 0.00000 0.00904 0.01204 1.96991 A32 0.96006 0.00014 0.00000 0.00265 0.00457 0.96462 D1 2.84672 0.00022 0.00000 0.01046 0.01047 2.85719 D2 0.39867 -0.00012 0.00000 -0.00419 -0.00418 0.39448 D3 -1.13648 0.00007 0.00000 0.00473 0.00525 -1.13123 D4 -0.73518 0.00024 0.00000 0.00476 0.00477 -0.73041 D5 3.09995 -0.00010 0.00000 -0.00989 -0.00988 3.09007 D6 1.56480 0.00010 0.00000 -0.00098 -0.00045 1.56435 D7 -0.39030 -0.00006 0.00000 -0.01052 -0.01052 -0.40082 D8 -2.84738 -0.00003 0.00000 0.00475 0.00475 -2.84263 D9 1.13422 0.00007 0.00000 -0.00080 -0.00059 1.13363 D10 -3.09165 -0.00008 0.00000 -0.00499 -0.00499 -3.09664 D11 0.73446 -0.00005 0.00000 0.01028 0.01028 0.74474 D12 -1.56713 0.00005 0.00000 0.00473 0.00494 -1.56219 D13 1.92027 0.00033 0.00000 0.00407 0.00355 1.92382 D14 -1.87535 0.00040 0.00000 0.01326 0.01277 -1.86257 D15 -2.01816 -0.00047 0.00000 -0.00749 -0.00250 -2.02066 D16 2.20334 -0.00009 0.00000 -0.00570 -0.00054 2.20280 D17 -2.02457 -0.00007 0.00000 -0.00513 -0.00475 -2.02932 D18 2.19872 -0.00003 0.00000 -0.00448 -0.00290 2.19582 D19 -1.92801 0.00025 0.00000 0.00001 -0.00047 -1.92848 D20 1.86107 0.00028 0.00000 0.01264 0.01213 1.87320 D21 0.08882 0.00000 0.00000 0.00178 -0.00116 0.08767 D22 2.02457 0.00005 0.00000 -0.00041 0.00475 2.02932 D23 -2.19872 0.00000 0.00000 -0.00234 0.00290 -2.19582 D24 -0.19474 0.00007 0.00000 -0.00312 0.00348 -0.19126 D25 2.01816 0.00044 0.00000 0.00197 0.00250 2.02066 D26 -2.20334 0.00006 0.00000 -0.00149 0.00054 -2.20280 D27 -0.19505 0.00010 0.00000 -0.00191 0.00504 -0.19001 D28 -1.13422 -0.00007 0.00000 0.00058 0.00059 -1.13363 D29 2.84738 0.00005 0.00000 -0.00173 -0.00475 2.84263 D30 0.39030 0.00006 0.00000 0.01298 0.01052 0.40082 D31 1.56713 -0.00005 0.00000 -0.00530 -0.00494 1.56219 D32 -0.73446 0.00007 0.00000 -0.00762 -0.01028 -0.74474 D33 3.09165 0.00008 0.00000 0.00710 0.00499 3.09664 D34 1.13648 -0.00012 0.00000 -0.00585 -0.00525 1.13123 D35 -0.39867 0.00012 0.00000 0.00538 0.00418 -0.39448 D36 -2.84672 -0.00015 0.00000 -0.00586 -0.01047 -2.85719 D37 -1.56480 -0.00015 0.00000 -0.00016 0.00045 -1.56435 D38 -3.09995 0.00010 0.00000 0.01107 0.00988 -3.09007 D39 0.73518 -0.00018 0.00000 -0.00016 -0.00477 0.73041 D40 1.92801 -0.00028 0.00000 -0.00249 0.00047 1.92848 D41 -1.86107 -0.00030 0.00000 -0.01490 -0.01213 -1.87320 D42 0.08911 -0.00003 0.00000 0.00075 -0.00248 0.08663 D43 -1.92027 -0.00038 0.00000 -0.00730 -0.00355 -1.92382 D44 1.87535 -0.00039 0.00000 -0.01367 -0.01277 1.86257 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.030980 0.001800 NO RMS Displacement 0.006914 0.001200 NO Predicted change in Energy=-3.586197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105876 -0.623999 -1.312305 2 1 0 -0.782032 -0.907459 -1.878599 3 6 0 0.496173 -1.461249 -0.249680 4 1 0 1.505976 -1.347159 0.139709 5 1 0 0.162359 -2.498796 -0.263831 6 6 0 0.463304 0.738286 -1.301044 7 1 0 0.108516 1.367039 -2.117749 8 1 0 1.474407 1.002203 -0.993564 9 6 0 -0.105876 0.623999 1.312305 10 1 0 0.782032 0.907459 1.878599 11 6 0 -0.463304 -0.738286 1.301044 12 1 0 -1.474407 -1.002203 0.993564 13 1 0 -0.108516 -1.367039 2.117749 14 6 0 -0.496173 1.461249 0.249680 15 1 0 -0.162359 2.498796 0.263831 16 1 0 -1.505976 1.347159 -0.139709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090605 0.000000 3 C 1.408009 2.143331 0.000000 4 H 2.142798 3.082513 1.088276 0.000000 5 H 2.148803 2.455953 1.090017 1.815054 0.000000 6 C 1.408440 2.143107 2.438114 2.740806 3.412489 7 H 2.147784 2.454304 3.411623 3.796825 4.287726 8 H 2.149187 3.085711 2.752980 2.608602 3.809327 9 C 2.913918 3.603390 2.674046 2.803304 3.508277 10 H 3.603390 4.456092 3.197197 2.937879 4.071434 11 C 2.677055 3.200053 1.961637 2.365901 2.437147 12 H 2.820880 2.955956 2.374776 3.119414 2.549477 13 H 3.516155 4.078680 2.445250 2.553355 2.650693 14 C 2.674046 3.197197 3.126516 3.450775 4.047137 15 H 3.508277 4.071434 4.047137 4.194058 5.035852 16 H 2.803304 2.937879 3.450775 4.050836 4.194058 6 7 8 9 10 6 C 0.000000 7 H 1.090051 0.000000 8 H 1.089277 1.806255 0.000000 9 C 2.677055 3.516155 2.820880 0.000000 10 H 3.200053 4.078680 2.955956 1.090605 0.000000 11 C 3.132049 4.055554 3.471203 1.408440 2.143107 12 H 3.471203 4.218912 4.081889 2.149187 3.085711 13 H 4.055554 5.045962 4.218912 2.147784 2.454304 14 C 1.961637 2.445250 2.374776 1.408009 2.143331 15 H 2.437147 2.650693 2.549477 2.148803 2.455953 16 H 2.365901 2.553355 3.119414 2.142798 3.082513 11 12 13 14 15 11 C 0.000000 12 H 1.089277 0.000000 13 H 1.090051 1.806255 0.000000 14 C 2.438114 2.752980 3.411623 0.000000 15 H 3.412489 3.809327 4.287726 1.090017 0.000000 16 H 2.740806 2.608602 3.796825 1.088276 1.815054 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105876 -0.623999 -1.312305 2 1 0 -0.782032 -0.907459 -1.878599 3 6 0 0.496173 -1.461249 -0.249680 4 1 0 1.505976 -1.347159 0.139709 5 1 0 0.162359 -2.498796 -0.263831 6 6 0 0.463304 0.738286 -1.301044 7 1 0 0.108516 1.367039 -2.117749 8 1 0 1.474407 1.002203 -0.993564 9 6 0 -0.105876 0.623999 1.312305 10 1 0 0.782032 0.907459 1.878599 11 6 0 -0.463304 -0.738286 1.301044 12 1 0 -1.474407 -1.002203 0.993564 13 1 0 -0.108516 -1.367039 2.117749 14 6 0 -0.496173 1.461249 0.249680 15 1 0 -0.162359 2.498796 0.263831 16 1 0 -1.505976 1.347159 -0.139709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155896 4.0749881 2.4588841 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6505598691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.15D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000348 -0.000336 -0.000614 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556883312 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000650083 0.000332636 0.000663065 2 1 0.000027593 -0.000001051 -0.000026173 3 6 -0.000286099 0.000289337 0.000134274 4 1 0.000215067 -0.000688809 0.000118218 5 1 0.000685086 -0.000073756 0.000007625 6 6 0.000871488 0.000038953 -0.000781656 7 1 -0.000500221 0.000144324 0.000158609 8 1 -0.000357340 -0.000523562 0.000689741 9 6 0.000650083 -0.000332636 -0.000663065 10 1 -0.000027593 0.000001051 0.000026173 11 6 -0.000871488 -0.000038953 0.000781656 12 1 0.000357340 0.000523562 -0.000689741 13 1 0.000500221 -0.000144324 -0.000158609 14 6 0.000286099 -0.000289337 -0.000134274 15 1 -0.000685086 0.000073756 -0.000007625 16 1 -0.000215067 0.000688809 -0.000118218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871488 RMS 0.000443153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503157 RMS 0.000222106 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 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 --- -0.01400 0.00471 0.00705 0.00866 0.01140 Eigenvalues --- 0.01248 0.01252 0.01575 0.01791 0.01847 Eigenvalues --- 0.02093 0.02118 0.02506 0.02996 0.03123 Eigenvalues --- 0.03373 0.03790 0.04792 0.05120 0.05785 Eigenvalues --- 0.06133 0.06347 0.06593 0.07603 0.10010 Eigenvalues --- 0.10460 0.12635 0.15446 0.23738 0.26348 Eigenvalues --- 0.27131 0.31787 0.37003 0.37707 0.38748 Eigenvalues --- 0.40016 0.40033 0.40066 0.40178 0.40459 Eigenvalues --- 0.40929 0.46874 Eigenvectors required to have negative eigenvalues: R8 A15 A28 A9 A25 1 0.22682 -0.22573 -0.22180 -0.22030 -0.22005 A32 A16 D40 D19 D13 1 0.21900 0.21841 0.19054 0.18110 0.15972 RFO step: Lambda0=2.744041983D-09 Lambda=-8.89273779D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475362 RMS(Int)= 0.00003922 Iteration 2 RMS(Cart)= 0.00002706 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002738 ClnCor: largest displacement from symmetrization is 4.20D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00001 0.00000 -0.00010 -0.00010 2.06085 R2 2.66075 0.00015 0.00000 -0.00168 -0.00168 2.65907 R3 2.66156 -0.00010 0.00000 -0.00226 -0.00227 2.65930 R4 2.05654 -0.00008 0.00000 0.00034 0.00034 2.05688 R5 2.05983 -0.00014 0.00000 -0.00040 -0.00040 2.05943 R6 4.48768 -0.00028 0.00000 0.00245 0.00252 4.49020 R7 4.47091 0.00007 0.00000 0.02163 0.02099 4.49190 R8 5.89484 0.00004 0.00000 0.00529 0.00494 5.89978 R9 2.05990 0.00013 0.00000 -0.00043 -0.00043 2.05947 R10 2.05844 -0.00017 0.00000 -0.00142 -0.00141 2.05703 R11 4.47091 0.00006 0.00000 0.02168 0.02099 4.49190 R12 4.48768 -0.00025 0.00000 0.00124 0.00252 4.49020 R13 2.06095 -0.00001 0.00000 -0.00010 -0.00010 2.06085 R14 2.66156 -0.00009 0.00000 -0.00274 -0.00227 2.65930 R15 2.66075 0.00013 0.00000 -0.00115 -0.00168 2.65907 R16 2.05844 -0.00016 0.00000 -0.00170 -0.00141 2.05703 R17 2.05990 0.00013 0.00000 -0.00048 -0.00043 2.05947 R18 2.05983 -0.00014 0.00000 -0.00037 -0.00040 2.05943 R19 2.05654 -0.00005 0.00000 0.00072 0.00034 2.05688 A1 2.05218 0.00004 0.00000 0.00089 0.00087 2.05304 A2 2.05122 -0.00009 0.00000 0.00180 0.00178 2.05300 A3 2.09297 0.00013 0.00000 0.00218 0.00214 2.09511 A4 2.05432 0.00028 0.00000 0.00372 0.00371 2.05803 A5 2.06159 0.00015 0.00000 0.00241 0.00242 2.06401 A6 1.62096 -0.00048 0.00000 -0.00983 -0.00893 1.61203 A7 1.96991 -0.00050 0.00000 -0.00457 -0.00457 1.96534 A8 1.50742 0.00035 0.00000 0.00646 0.00581 1.51324 A9 0.96462 -0.00025 0.00000 0.00103 0.00108 0.96570 A10 2.05932 0.00012 0.00000 0.00500 0.00494 2.06425 A11 2.06254 -0.00032 0.00000 0.00003 -0.00008 2.06246 A12 1.61242 0.00016 0.00000 -0.00210 -0.00302 1.60940 A13 1.95396 0.00036 0.00000 0.00922 0.00914 1.96311 A14 1.51919 -0.00043 0.00000 -0.00667 -0.00607 1.51311 A15 2.17938 0.00007 0.00000 -0.01135 -0.01092 2.16846 A16 0.95742 -0.00008 0.00000 0.00903 0.00903 0.96645 A17 2.05122 -0.00008 0.00000 0.00212 0.00178 2.05300 A18 2.05218 0.00004 0.00000 0.00053 0.00087 2.05304 A19 2.09297 0.00012 0.00000 0.00218 0.00214 2.09511 A20 1.61242 0.00016 0.00000 -0.00356 -0.00302 1.60940 A21 1.51919 -0.00043 0.00000 -0.00482 -0.00607 1.51311 A22 2.06254 -0.00033 0.00000 -0.00168 -0.00008 2.06246 A23 2.05932 0.00011 0.00000 0.00553 0.00494 2.06425 A24 1.95396 0.00037 0.00000 0.01029 0.00914 1.96311 A25 0.95742 -0.00011 0.00000 0.00927 0.00903 0.96645 A26 1.62096 -0.00047 0.00000 -0.00837 -0.00893 1.61203 A27 1.50742 0.00036 0.00000 0.00509 0.00581 1.51324 A28 2.16806 0.00022 0.00000 0.00261 0.00175 2.16981 A29 2.06159 0.00016 0.00000 0.00180 0.00242 2.06401 A30 2.05432 0.00030 0.00000 0.00506 0.00371 2.05803 A31 1.96991 -0.00050 0.00000 -0.00605 -0.00457 1.96534 A32 0.96462 -0.00021 0.00000 0.00025 0.00108 0.96570 D1 2.85719 -0.00023 0.00000 -0.00210 -0.00208 2.85511 D2 0.39448 0.00006 0.00000 -0.00271 -0.00271 0.39177 D3 -1.13123 -0.00008 0.00000 -0.00486 -0.00459 -1.13582 D4 -0.73041 -0.00005 0.00000 0.01012 0.01014 -0.72027 D5 3.09007 0.00024 0.00000 0.00950 0.00951 3.09957 D6 1.56435 0.00010 0.00000 0.00735 0.00763 1.57198 D7 -0.40082 0.00020 0.00000 0.01234 0.01235 -0.38847 D8 -2.84263 -0.00017 0.00000 -0.01206 -0.01206 -2.85468 D9 1.13363 -0.00021 0.00000 0.00379 0.00394 1.13758 D10 -3.09664 -0.00001 0.00000 0.00036 0.00036 -3.09628 D11 0.74474 -0.00038 0.00000 -0.02404 -0.02405 0.72069 D12 -1.56219 -0.00042 0.00000 -0.00819 -0.00805 -1.57024 D13 1.92382 -0.00018 0.00000 -0.00531 -0.00553 1.91829 D14 -1.86257 -0.00023 0.00000 -0.00231 -0.00254 -1.86511 D15 -2.02066 -0.00014 0.00000 -0.00620 -0.00397 -2.02464 D16 2.20280 -0.00032 0.00000 -0.00921 -0.00691 2.19589 D17 -2.02932 0.00021 0.00000 0.00162 0.00169 -2.02762 D18 2.19582 0.00011 0.00000 -0.00395 -0.00328 2.19254 D19 -1.92848 0.00001 0.00000 0.01106 0.01083 -1.91765 D20 1.87320 -0.00026 0.00000 -0.01062 -0.01090 1.86230 D21 0.08767 -0.00001 0.00000 -0.00264 -0.00383 0.08384 D22 2.02932 -0.00024 0.00000 -0.00384 -0.00169 2.02762 D23 -2.19582 -0.00013 0.00000 0.00112 0.00328 -2.19254 D24 -0.19126 0.00001 0.00000 0.00464 0.00733 -0.18393 D25 2.02066 0.00011 0.00000 0.00389 0.00397 2.02464 D26 -2.20280 0.00030 0.00000 0.00619 0.00691 -2.19589 D27 -0.19001 0.00000 0.00000 0.00305 0.00593 -0.18408 D28 -1.13363 0.00020 0.00000 -0.00406 -0.00394 -1.13758 D29 2.84263 0.00016 0.00000 0.01339 0.01206 2.85468 D30 0.40082 -0.00019 0.00000 -0.01128 -0.01235 0.38847 D31 1.56219 0.00041 0.00000 0.00775 0.00805 1.57024 D32 -0.74474 0.00037 0.00000 0.02520 0.02405 -0.72069 D33 3.09664 0.00002 0.00000 0.00052 -0.00036 3.09628 D34 1.13123 0.00011 0.00000 0.00435 0.00459 1.13582 D35 -0.39448 -0.00006 0.00000 0.00298 0.00271 -0.39177 D36 -2.85719 0.00019 0.00000 0.00406 0.00208 -2.85511 D37 -1.56435 -0.00007 0.00000 -0.00787 -0.00763 -1.57198 D38 -3.09007 -0.00024 0.00000 -0.00923 -0.00951 -3.09957 D39 0.73041 0.00001 0.00000 -0.00816 -0.01014 0.72027 D40 1.92848 0.00001 0.00000 -0.01216 -0.01083 1.91765 D41 -1.87320 0.00027 0.00000 0.00965 0.01090 -1.86230 D42 0.08663 0.00000 0.00000 -0.00132 -0.00266 0.08396 D43 -1.92382 0.00021 0.00000 0.00389 0.00553 -1.91829 D44 1.86257 0.00022 0.00000 0.00225 0.00254 1.86511 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.013243 0.001800 NO RMS Displacement 0.004635 0.001200 NO Predicted change in Energy=-4.390679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103591 -0.625387 -1.310660 2 1 0 -0.784140 -0.909919 -1.876594 3 6 0 0.499499 -1.464133 -0.252477 4 1 0 1.509758 -1.351323 0.136599 5 1 0 0.169329 -2.502632 -0.265968 6 6 0 0.466024 0.734368 -1.305283 7 1 0 0.107922 1.367275 -2.117016 8 1 0 1.473311 0.996456 -0.986556 9 6 0 -0.103591 0.625387 1.310660 10 1 0 0.784140 0.909919 1.876594 11 6 0 -0.466024 -0.734368 1.305283 12 1 0 -1.473311 -0.996456 0.986556 13 1 0 -0.107922 -1.367275 2.117016 14 6 0 -0.499499 1.464133 0.252477 15 1 0 -0.169329 2.502632 0.265968 16 1 0 -1.509758 1.351323 -0.136599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090552 0.000000 3 C 1.407121 2.143044 0.000000 4 H 2.144492 3.083789 1.088453 0.000000 5 H 2.149360 2.457632 1.089804 1.812270 0.000000 6 C 1.407239 2.143125 2.437812 2.741991 3.412678 7 H 2.149636 2.457476 3.412728 3.799302 4.290260 8 H 2.147453 3.085858 2.746212 2.602858 3.803056 9 C 2.911817 3.602624 2.678284 2.808682 3.513509 10 H 3.602624 4.456201 3.201575 2.944031 4.076035 11 C 2.679458 3.202555 1.972665 2.377009 2.449339 12 H 2.810962 2.946196 2.376110 3.122028 2.556491 13 H 3.513416 4.076195 2.448027 2.557185 2.654150 14 C 2.678284 3.201575 3.134919 3.460828 4.056025 15 H 3.513509 4.076035 4.056025 4.205833 5.044830 16 H 2.808682 2.944031 3.460828 4.061577 4.205833 6 7 8 9 10 6 C 0.000000 7 H 1.089824 0.000000 8 H 1.088533 1.811003 0.000000 9 C 2.679458 3.513416 2.810962 0.000000 10 H 3.202555 4.076195 2.946196 1.090552 0.000000 11 C 3.137030 4.056902 3.465443 1.407239 2.143125 12 H 3.465443 4.209475 4.067856 2.147453 3.085858 13 H 4.056902 5.044936 4.209475 2.149636 2.457476 14 C 1.972665 2.448027 2.376110 1.407121 2.143044 15 H 2.449339 2.654150 2.556491 2.149360 2.457632 16 H 2.377009 2.557185 3.122028 2.144492 3.083789 11 12 13 14 15 11 C 0.000000 12 H 1.088533 0.000000 13 H 1.089824 1.811003 0.000000 14 C 2.437812 2.746212 3.412728 0.000000 15 H 3.412678 3.803056 4.290260 1.089804 0.000000 16 H 2.741991 2.602858 3.799302 1.088453 1.812270 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103591 -0.625387 -1.310660 2 1 0 -0.784140 -0.909919 -1.876594 3 6 0 0.499499 -1.464133 -0.252477 4 1 0 1.509758 -1.351323 0.136599 5 1 0 0.169329 -2.502632 -0.265968 6 6 0 0.466024 0.734368 -1.305283 7 1 0 0.107922 1.367275 -2.117016 8 1 0 1.473311 0.996456 -0.986556 9 6 0 -0.103591 0.625387 1.310660 10 1 0 0.784140 0.909919 1.876594 11 6 0 -0.466024 -0.734368 1.305283 12 1 0 -1.473311 -0.996456 0.986556 13 1 0 -0.107922 -1.367275 2.117016 14 6 0 -0.499499 1.464133 0.252477 15 1 0 -0.169329 2.502632 0.265968 16 1 0 -1.509758 1.351323 -0.136599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5131417 4.0593131 2.4544200 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4933334989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000349 -0.000185 -0.000011 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556922960 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030762 0.000030739 -0.000108541 2 1 -0.000026740 0.000063251 0.000030347 3 6 0.000032441 0.000183865 0.000010234 4 1 0.000003699 -0.000118788 0.000157239 5 1 0.000066616 -0.000023457 0.000069611 6 6 -0.000305575 0.000244309 0.000206335 7 1 0.000025672 -0.000038452 -0.000072292 8 1 0.000024006 -0.000216389 0.000056714 9 6 0.000030762 -0.000030739 0.000108541 10 1 0.000026740 -0.000063251 -0.000030347 11 6 0.000305575 -0.000244309 -0.000206335 12 1 -0.000024006 0.000216389 -0.000056714 13 1 -0.000025672 0.000038452 0.000072292 14 6 -0.000032441 -0.000183865 -0.000010234 15 1 -0.000066616 0.000023457 -0.000069611 16 1 -0.000003699 0.000118788 -0.000157239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305575 RMS 0.000121890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145860 RMS 0.000065936 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 14 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 --- -0.01400 0.00468 0.00777 0.00865 0.01241 Eigenvalues --- 0.01262 0.01299 0.01607 0.01783 0.01836 Eigenvalues --- 0.02090 0.02151 0.02505 0.02978 0.03140 Eigenvalues --- 0.03384 0.03807 0.04814 0.05155 0.05819 Eigenvalues --- 0.06151 0.06365 0.06624 0.07769 0.10071 Eigenvalues --- 0.10533 0.12663 0.15504 0.23801 0.26358 Eigenvalues --- 0.27198 0.31834 0.37037 0.37703 0.38752 Eigenvalues --- 0.40016 0.40033 0.40067 0.40183 0.40460 Eigenvalues --- 0.40928 0.46929 Eigenvectors required to have negative eigenvalues: A15 R8 A28 A25 A9 1 -0.22581 0.22520 -0.22260 -0.21959 -0.21953 A16 A32 D40 D19 D13 1 0.21935 0.21915 0.18965 0.18066 0.16051 RFO step: Lambda0=5.896150746D-10 Lambda=-1.09273062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214660 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 ClnCor: largest displacement from symmetrization is 1.02D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06085 -0.00001 0.00000 -0.00004 -0.00004 2.06080 R2 2.65907 0.00012 0.00000 0.00040 0.00040 2.65947 R3 2.65930 -0.00011 0.00000 -0.00005 -0.00005 2.65925 R4 2.05688 0.00006 0.00000 0.00011 0.00011 2.05699 R5 2.05943 0.00000 0.00000 0.00006 0.00006 2.05949 R6 4.49020 -0.00007 0.00000 0.00063 0.00066 4.49086 R7 4.49190 -0.00014 0.00000 -0.00726 -0.00700 4.48490 R8 5.89978 0.00003 0.00000 -0.00149 -0.00148 5.89830 R9 2.05947 0.00002 0.00000 -0.00002 -0.00002 2.05945 R10 2.05703 0.00000 0.00000 0.00023 0.00023 2.05726 R11 4.49190 -0.00012 0.00000 -0.00676 -0.00700 4.48490 R12 4.49020 -0.00007 0.00000 0.00134 0.00066 4.49086 R13 2.06085 -0.00001 0.00000 -0.00004 -0.00004 2.06080 R14 2.65930 -0.00011 0.00000 0.00017 -0.00005 2.65925 R15 2.65907 0.00012 0.00000 0.00026 0.00040 2.65947 R16 2.05703 -0.00002 0.00000 0.00003 0.00023 2.05726 R17 2.05947 0.00002 0.00000 -0.00002 -0.00002 2.05945 R18 2.05943 0.00000 0.00000 0.00007 0.00006 2.05949 R19 2.05688 0.00006 0.00000 -0.00002 0.00011 2.05699 A1 2.05304 0.00008 0.00000 0.00023 0.00023 2.05327 A2 2.05300 -0.00006 0.00000 -0.00006 -0.00006 2.05294 A3 2.09511 -0.00002 0.00000 -0.00079 -0.00080 2.09432 A4 2.05803 0.00011 0.00000 0.00336 0.00336 2.06139 A5 2.06401 0.00000 0.00000 0.00092 0.00091 2.06492 A6 1.61203 -0.00011 0.00000 -0.00362 -0.00367 1.60835 A7 1.96534 -0.00009 0.00000 -0.00059 -0.00060 1.96474 A8 1.51324 0.00004 0.00000 -0.00036 -0.00027 1.51297 A9 0.96570 -0.00006 0.00000 0.00058 0.00069 0.96639 A10 2.06425 0.00002 0.00000 -0.00025 -0.00025 2.06400 A11 2.06246 -0.00013 0.00000 -0.00442 -0.00443 2.05803 A12 1.60940 0.00005 0.00000 0.00265 0.00243 1.61183 A13 1.96311 0.00005 0.00000 0.00029 0.00027 1.96338 A14 1.51311 -0.00004 0.00000 0.00067 0.00081 1.51392 A15 2.16846 0.00010 0.00000 0.00380 0.00390 2.17236 A16 0.96645 -0.00008 0.00000 -0.00255 -0.00265 0.96380 A17 2.05300 -0.00006 0.00000 -0.00016 -0.00006 2.05294 A18 2.05304 0.00008 0.00000 0.00022 0.00023 2.05327 A19 2.09511 -0.00002 0.00000 -0.00066 -0.00080 2.09432 A20 1.60940 0.00004 0.00000 0.00245 0.00243 1.61183 A21 1.51311 -0.00004 0.00000 0.00052 0.00081 1.51392 A22 2.06246 -0.00015 0.00000 -0.00436 -0.00443 2.05803 A23 2.06425 0.00001 0.00000 -0.00039 -0.00025 2.06400 A24 1.96311 0.00006 0.00000 0.00029 0.00027 1.96338 A25 0.96645 -0.00010 0.00000 -0.00288 -0.00265 0.96380 A26 1.61203 -0.00011 0.00000 -0.00391 -0.00367 1.60835 A27 1.51324 0.00004 0.00000 -0.00037 -0.00027 1.51297 A28 2.16981 0.00003 0.00000 -0.00205 -0.00170 2.16810 A29 2.06401 0.00000 0.00000 0.00093 0.00091 2.06492 A30 2.05803 0.00012 0.00000 0.00380 0.00336 2.06139 A31 1.96534 -0.00010 0.00000 -0.00064 -0.00060 1.96474 A32 0.96570 -0.00006 0.00000 0.00098 0.00069 0.96639 D1 2.85511 -0.00002 0.00000 0.00275 0.00275 2.85786 D2 0.39177 -0.00001 0.00000 -0.00262 -0.00262 0.38915 D3 -1.13582 0.00000 0.00000 -0.00029 -0.00035 -1.13618 D4 -0.72027 -0.00003 0.00000 0.00118 0.00118 -0.71909 D5 3.09957 -0.00002 0.00000 -0.00419 -0.00420 3.09538 D6 1.57198 -0.00001 0.00000 -0.00186 -0.00193 1.57005 D7 -0.38847 -0.00007 0.00000 -0.00654 -0.00654 -0.39501 D8 -2.85468 0.00001 0.00000 0.00005 0.00004 -2.85464 D9 1.13758 -0.00008 0.00000 -0.00436 -0.00432 1.13325 D10 -3.09628 -0.00008 0.00000 -0.00504 -0.00503 -3.10132 D11 0.72069 0.00000 0.00000 0.00155 0.00155 0.72223 D12 -1.57024 -0.00010 0.00000 -0.00286 -0.00282 -1.57306 D13 1.91829 -0.00001 0.00000 -0.00271 -0.00276 1.91553 D14 -1.86511 0.00001 0.00000 0.00282 0.00278 -1.86234 D15 -2.02464 -0.00011 0.00000 -0.00223 -0.00233 -2.02697 D16 2.19589 -0.00012 0.00000 -0.00330 -0.00341 2.19248 D17 -2.02762 0.00005 0.00000 0.00007 0.00015 -2.02747 D18 2.19254 0.00003 0.00000 0.00057 0.00050 2.19304 D19 -1.91765 -0.00004 0.00000 -0.00327 -0.00323 -1.92088 D20 1.86230 0.00004 0.00000 0.00302 0.00305 1.86535 D21 0.08384 0.00000 0.00000 -0.00025 -0.00046 0.08338 D22 2.02762 -0.00006 0.00000 -0.00050 -0.00015 2.02747 D23 -2.19254 -0.00005 0.00000 -0.00085 -0.00050 -2.19304 D24 -0.18393 0.00001 0.00000 0.00096 0.00143 -0.18250 D25 2.02464 0.00009 0.00000 0.00207 0.00233 2.02697 D26 -2.19589 0.00010 0.00000 0.00316 0.00341 -2.19248 D27 -0.18408 0.00002 0.00000 0.00158 0.00203 -0.18205 D28 -1.13758 0.00009 0.00000 0.00457 0.00432 -1.13325 D29 2.85468 -0.00003 0.00000 -0.00024 -0.00004 2.85464 D30 0.38847 0.00007 0.00000 0.00647 0.00654 0.39501 D31 1.57024 0.00011 0.00000 0.00313 0.00282 1.57306 D32 -0.72069 -0.00001 0.00000 -0.00167 -0.00155 -0.72223 D33 3.09628 0.00008 0.00000 0.00504 0.00503 3.10132 D34 1.13582 -0.00001 0.00000 0.00048 0.00035 1.13618 D35 -0.39177 0.00001 0.00000 0.00297 0.00262 -0.38915 D36 -2.85511 0.00001 0.00000 -0.00299 -0.00275 -2.85786 D37 -1.57198 0.00001 0.00000 0.00201 0.00193 -1.57005 D38 -3.09957 0.00002 0.00000 0.00450 0.00420 -3.09538 D39 0.72027 0.00003 0.00000 -0.00146 -0.00118 0.71909 D40 1.91765 0.00005 0.00000 0.00353 0.00323 1.92088 D41 -1.86230 -0.00005 0.00000 -0.00294 -0.00305 -1.86535 D42 0.08396 -0.00001 0.00000 -0.00078 -0.00097 0.08299 D43 -1.91829 0.00001 0.00000 0.00316 0.00276 -1.91553 D44 1.86511 -0.00001 0.00000 -0.00295 -0.00278 1.86234 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006309 0.001800 NO RMS Displacement 0.002106 0.001200 NO Predicted change in Energy=-5.423475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103016 -0.625199 -1.309842 2 1 0 -0.785489 -0.909582 -1.874593 3 6 0 0.501301 -1.464680 -0.252855 4 1 0 1.510722 -1.352481 0.138736 5 1 0 0.170111 -2.502908 -0.264454 6 6 0 0.463591 0.735013 -1.302097 7 1 0 0.107961 1.367717 -2.115061 8 1 0 1.472281 0.993118 -0.984142 9 6 0 -0.103016 0.625199 1.309842 10 1 0 0.785489 0.909582 1.874593 11 6 0 -0.463591 -0.735013 1.302097 12 1 0 -1.472281 -0.993118 0.984142 13 1 0 -0.107961 -1.367717 2.115061 14 6 0 -0.501301 1.464680 0.252855 15 1 0 -0.170111 2.502908 0.264454 16 1 0 -1.510722 1.352481 -0.138736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 C 1.407331 2.143361 0.000000 4 H 2.146847 3.085812 1.088514 0.000000 5 H 2.150147 2.458538 1.089834 1.811983 0.000000 6 C 1.407214 2.143045 2.437413 2.744105 3.412766 7 H 2.149446 2.458082 3.412478 3.800896 4.290729 8 H 2.144742 3.083941 2.741962 2.600800 3.799447 9 C 2.910101 3.600271 2.678585 2.808355 3.512558 10 H 3.600271 4.453507 3.200612 2.942124 4.074224 11 C 2.674945 3.197726 1.970104 2.373307 2.445632 12 H 2.807007 2.941263 2.376459 3.121244 2.556543 13 H 3.510813 4.072624 2.446963 2.554648 2.651051 14 C 2.678585 3.200612 3.137213 3.463763 4.057113 15 H 3.512558 4.074224 4.057113 4.207735 5.045166 16 H 2.808355 2.942124 3.463763 4.064841 4.207735 6 7 8 9 10 6 C 0.000000 7 H 1.089815 0.000000 8 H 1.088655 1.811263 0.000000 9 C 2.674945 3.510813 2.807007 0.000000 10 H 3.197726 4.072624 2.941263 1.090531 0.000000 11 C 3.130890 4.052791 3.458457 1.407214 2.143045 12 H 3.458457 4.204256 4.060754 2.144742 3.083941 13 H 4.052791 5.042138 4.204256 2.149446 2.458082 14 C 1.970104 2.446963 2.376459 1.407331 2.143361 15 H 2.445632 2.651051 2.556543 2.150147 2.458538 16 H 2.373307 2.554648 3.121244 2.146847 3.085812 11 12 13 14 15 11 C 0.000000 12 H 1.088655 0.000000 13 H 1.089815 1.811263 0.000000 14 C 2.437413 2.741962 3.412478 0.000000 15 H 3.412766 3.799447 4.290729 1.089834 0.000000 16 H 2.744105 2.600800 3.800896 1.088514 1.811983 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103016 -0.625199 -1.309842 2 1 0 -0.785489 -0.909582 -1.874593 3 6 0 0.501301 -1.464680 -0.252855 4 1 0 1.510722 -1.352481 0.138736 5 1 0 0.170111 -2.502908 -0.264454 6 6 0 0.463591 0.735013 -1.302097 7 1 0 0.107961 1.367717 -2.115061 8 1 0 1.472281 0.993118 -0.984142 9 6 0 -0.103016 0.625199 1.309842 10 1 0 0.785489 0.909582 1.874593 11 6 0 -0.463591 -0.735013 1.302097 12 1 0 -1.472281 -0.993118 0.984142 13 1 0 -0.107961 -1.367717 2.115061 14 6 0 -0.501301 1.464680 0.252855 15 1 0 -0.170111 2.502908 0.264454 16 1 0 -1.510722 1.352481 -0.138736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5140044 4.0662758 2.4574643 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5763364515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000126 -0.000257 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556923040 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000028070 -0.000169868 -0.000159510 2 1 -0.000007534 -0.000052348 0.000035842 3 6 -0.000457393 0.000308864 0.000380518 4 1 0.000057302 -0.000024848 -0.000193795 5 1 0.000131367 -0.000026269 -0.000106576 6 6 0.000284257 0.000058092 -0.000143238 7 1 -0.000036647 0.000032621 -0.000008219 8 1 -0.000087191 0.000103654 0.000065466 9 6 -0.000028070 0.000169868 0.000159510 10 1 0.000007534 0.000052348 -0.000035842 11 6 -0.000284257 -0.000058092 0.000143238 12 1 0.000087191 -0.000103654 -0.000065466 13 1 0.000036647 -0.000032621 0.000008219 14 6 0.000457393 -0.000308864 -0.000380518 15 1 -0.000131367 0.000026269 0.000106576 16 1 -0.000057302 0.000024848 0.000193795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457393 RMS 0.000171893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153329 RMS 0.000066932 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 14 15 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 --- -0.01398 0.00530 0.00818 0.00864 0.01187 Eigenvalues --- 0.01254 0.01569 0.01608 0.01760 0.01995 Eigenvalues --- 0.02108 0.02489 0.02952 0.03091 0.03239 Eigenvalues --- 0.03383 0.03813 0.04812 0.05332 0.05792 Eigenvalues --- 0.06155 0.06357 0.06535 0.08001 0.10062 Eigenvalues --- 0.10822 0.12662 0.15549 0.23793 0.26359 Eigenvalues --- 0.27203 0.31834 0.37043 0.37702 0.38792 Eigenvalues --- 0.40016 0.40032 0.40067 0.40215 0.40460 Eigenvalues --- 0.40927 0.46977 Eigenvectors required to have negative eigenvalues: A15 R8 A28 A32 A25 1 0.22517 -0.22511 0.22412 -0.22050 0.22029 A16 A9 D40 D19 D25 1 -0.21891 0.21821 -0.19161 -0.17808 0.15770 RFO step: Lambda0=2.161717996D-09 Lambda=-8.22572977D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105237 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 ClnCor: largest displacement from symmetrization is 1.56D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 0.00000 2.06081 R2 2.65947 -0.00004 0.00000 0.00023 0.00023 2.65970 R3 2.65925 0.00013 0.00000 0.00046 0.00046 2.65971 R4 2.05699 -0.00002 0.00000 -0.00010 -0.00010 2.05689 R5 2.05949 -0.00001 0.00000 0.00001 0.00001 2.05950 R6 4.49086 -0.00008 0.00000 -0.00409 -0.00375 4.48711 R7 4.48490 0.00006 0.00000 0.00069 0.00061 4.48551 R8 5.89830 -0.00001 0.00000 -0.00062 -0.00057 5.89773 R9 2.05945 0.00004 0.00000 0.00012 0.00012 2.05958 R10 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R11 4.48490 0.00004 0.00000 0.00063 0.00061 4.48551 R12 4.49086 -0.00007 0.00000 -0.00363 -0.00375 4.48711 R13 2.06080 0.00000 0.00000 0.00001 0.00000 2.06081 R14 2.65925 0.00013 0.00000 0.00049 0.00046 2.65971 R15 2.65947 -0.00004 0.00000 0.00019 0.00023 2.65970 R16 2.05726 0.00002 0.00000 -0.00012 0.00000 2.05726 R17 2.05945 0.00004 0.00000 0.00011 0.00012 2.05958 R18 2.05949 -0.00001 0.00000 0.00003 0.00001 2.05950 R19 2.05699 -0.00001 0.00000 0.00000 -0.00010 2.05689 A1 2.05327 -0.00007 0.00000 -0.00038 -0.00038 2.05289 A2 2.05294 0.00011 0.00000 0.00010 0.00010 2.05304 A3 2.09432 -0.00005 0.00000 -0.00042 -0.00042 2.09389 A4 2.06139 -0.00008 0.00000 -0.00220 -0.00221 2.05918 A5 2.06492 -0.00003 0.00000 -0.00092 -0.00092 2.06400 A6 1.60835 0.00013 0.00000 0.00248 0.00281 1.61117 A7 1.96474 -0.00001 0.00000 -0.00096 -0.00096 1.96378 A8 1.51297 0.00001 0.00000 0.00119 0.00104 1.51401 A9 0.96639 -0.00003 0.00000 -0.00189 -0.00178 0.96461 A10 2.06400 -0.00002 0.00000 -0.00028 -0.00028 2.06372 A11 2.05803 0.00010 0.00000 0.00163 0.00162 2.05966 A12 1.61183 -0.00010 0.00000 -0.00049 -0.00082 1.61101 A13 1.96338 -0.00003 0.00000 -0.00057 -0.00057 1.96281 A14 1.51392 0.00006 0.00000 0.00013 0.00033 1.51425 A15 2.17236 -0.00005 0.00000 -0.00105 -0.00089 2.17146 A16 0.96380 0.00003 0.00000 0.00028 0.00014 0.96394 A17 2.05294 0.00011 0.00000 0.00014 0.00010 2.05304 A18 2.05327 -0.00007 0.00000 -0.00042 -0.00038 2.05289 A19 2.09432 -0.00006 0.00000 -0.00038 -0.00042 2.09389 A20 1.61183 -0.00010 0.00000 -0.00093 -0.00082 1.61101 A21 1.51392 0.00006 0.00000 0.00049 0.00033 1.51425 A22 2.05803 0.00011 0.00000 0.00119 0.00162 2.05966 A23 2.06400 -0.00002 0.00000 -0.00017 -0.00028 2.06372 A24 1.96338 -0.00003 0.00000 -0.00020 -0.00057 1.96281 A25 0.96380 0.00004 0.00000 0.00019 0.00014 0.96394 A26 1.60835 0.00013 0.00000 0.00289 0.00281 1.61117 A27 1.51297 0.00001 0.00000 0.00076 0.00104 1.51401 A28 2.16810 0.00004 0.00000 0.00209 0.00240 2.17050 A29 2.06492 -0.00003 0.00000 -0.00095 -0.00092 2.06400 A30 2.06139 -0.00008 0.00000 -0.00167 -0.00221 2.05918 A31 1.96474 -0.00001 0.00000 -0.00119 -0.00096 1.96378 A32 0.96639 -0.00002 0.00000 -0.00158 -0.00178 0.96461 D1 2.85786 -0.00007 0.00000 -0.00212 -0.00212 2.85574 D2 0.38915 0.00013 0.00000 0.00449 0.00449 0.39364 D3 -1.13618 0.00006 0.00000 0.00182 0.00181 -1.13437 D4 -0.71909 -0.00006 0.00000 -0.00383 -0.00383 -0.72292 D5 3.09538 0.00013 0.00000 0.00278 0.00278 3.09815 D6 1.57005 0.00006 0.00000 0.00011 0.00010 1.57015 D7 -0.39501 0.00005 0.00000 0.00103 0.00103 -0.39398 D8 -2.85464 -0.00002 0.00000 0.00008 0.00008 -2.85456 D9 1.13325 0.00006 0.00000 0.00091 0.00096 1.13421 D10 -3.10132 0.00009 0.00000 0.00286 0.00286 -3.09846 D11 0.72223 0.00002 0.00000 0.00191 0.00191 0.72414 D12 -1.57306 0.00010 0.00000 0.00274 0.00278 -1.57027 D13 1.91553 0.00015 0.00000 0.00362 0.00355 1.91908 D14 -1.86234 -0.00004 0.00000 -0.00258 -0.00264 -1.86498 D15 -2.02697 -0.00003 0.00000 -0.00032 0.00036 -2.02661 D16 2.19248 0.00001 0.00000 0.00069 0.00139 2.19387 D17 -2.02747 -0.00003 0.00000 -0.00028 -0.00008 -2.02756 D18 2.19304 -0.00002 0.00000 -0.00015 0.00016 2.19320 D19 -1.92088 0.00009 0.00000 0.00081 0.00076 -1.92012 D20 1.86535 0.00002 0.00000 -0.00013 -0.00018 1.86517 D21 0.08338 0.00000 0.00000 0.00075 0.00035 0.08372 D22 2.02747 0.00003 0.00000 -0.00059 0.00008 2.02756 D23 -2.19304 0.00002 0.00000 -0.00085 -0.00016 -2.19320 D24 -0.18250 0.00001 0.00000 -0.00174 -0.00086 -0.18336 D25 2.02697 0.00003 0.00000 -0.00060 -0.00036 2.02661 D26 -2.19248 -0.00001 0.00000 -0.00168 -0.00139 -2.19387 D27 -0.18205 0.00000 0.00000 -0.00207 -0.00121 -0.18326 D28 -1.13325 -0.00007 0.00000 -0.00091 -0.00096 -1.13421 D29 2.85464 0.00003 0.00000 0.00031 -0.00008 2.85456 D30 0.39501 -0.00005 0.00000 -0.00085 -0.00103 0.39398 D31 1.57306 -0.00011 0.00000 -0.00267 -0.00278 1.57027 D32 -0.72223 -0.00001 0.00000 -0.00145 -0.00191 -0.72414 D33 3.10132 -0.00009 0.00000 -0.00261 -0.00286 3.09846 D34 1.13618 -0.00005 0.00000 -0.00162 -0.00181 1.13437 D35 -0.38915 -0.00013 0.00000 -0.00403 -0.00449 -0.39364 D36 -2.85786 0.00006 0.00000 0.00227 0.00212 -2.85574 D37 -1.57005 -0.00005 0.00000 0.00000 -0.00010 -1.57015 D38 -3.09538 -0.00013 0.00000 -0.00241 -0.00278 -3.09815 D39 0.71909 0.00006 0.00000 0.00389 0.00383 0.72292 D40 1.92088 -0.00009 0.00000 -0.00098 -0.00076 1.92012 D41 -1.86535 -0.00002 0.00000 0.00008 0.00018 -1.86517 D42 0.08299 0.00000 0.00000 0.00103 0.00065 0.08364 D43 -1.91553 -0.00015 0.00000 -0.00355 -0.00355 -1.91908 D44 1.86234 0.00003 0.00000 0.00230 0.00264 1.86498 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-4.063372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103267 -0.625214 -1.310138 2 1 0 -0.785196 -0.909803 -1.874854 3 6 0 0.499694 -1.463414 -0.251279 4 1 0 1.509990 -1.351423 0.137963 5 1 0 0.170256 -2.502189 -0.264384 6 6 0 0.464136 0.735173 -1.302947 7 1 0 0.107745 1.367586 -2.115892 8 1 0 1.472494 0.994952 -0.985308 9 6 0 -0.103267 0.625214 1.310138 10 1 0 0.785196 0.909803 1.874854 11 6 0 -0.464136 -0.735173 1.302947 12 1 0 -1.472494 -0.994952 0.985308 13 1 0 -0.107745 -1.367586 2.115892 14 6 0 -0.499694 1.463414 0.251279 15 1 0 -0.170256 2.502189 0.264384 16 1 0 -1.509990 1.351423 -0.137963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 C 1.407450 2.143228 0.000000 4 H 2.145518 3.084533 1.088462 0.000000 5 H 2.149680 2.458087 1.089842 1.811363 0.000000 6 C 1.407456 2.143328 2.437428 2.742976 3.412549 7 H 2.149537 2.458036 3.412472 3.799889 4.290355 8 H 2.145981 3.084890 2.743848 2.601657 3.800730 9 C 2.910683 3.600761 2.676556 2.807790 3.512063 10 H 3.600761 4.453921 3.199080 2.941982 4.073841 11 C 2.676238 3.198749 1.968482 2.373631 2.445674 12 H 2.808701 2.942814 2.374475 3.120942 2.555801 13 H 3.511883 4.073642 2.445744 2.555295 2.651475 14 C 2.676556 3.199080 3.133315 3.460488 4.054719 15 H 3.512063 4.073841 4.054719 4.205892 5.043743 16 H 2.807790 2.941982 3.460488 4.062240 4.205892 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088653 1.810971 0.000000 9 C 2.676238 3.511883 2.808701 0.000000 10 H 3.198749 4.073642 2.942814 1.090533 0.000000 11 C 3.132776 4.054269 3.461210 1.407456 2.143328 12 H 3.461210 4.206683 4.063988 2.145981 3.084890 13 H 4.054269 5.043371 4.206683 2.149537 2.458036 14 C 1.968482 2.445744 2.374475 1.407450 2.143228 15 H 2.445674 2.651475 2.555801 2.149680 2.458087 16 H 2.373631 2.555295 3.120942 2.145518 3.084533 11 12 13 14 15 11 C 0.000000 12 H 1.088653 0.000000 13 H 1.089881 1.810971 0.000000 14 C 2.437428 2.743848 3.412472 0.000000 15 H 3.412549 3.800730 4.290355 1.089842 0.000000 16 H 2.742976 2.601657 3.799889 1.088462 1.811363 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103267 -0.625214 -1.310138 2 1 0 -0.785196 -0.909803 -1.874854 3 6 0 0.499694 -1.463414 -0.251279 4 1 0 1.509990 -1.351423 0.137963 5 1 0 0.170256 -2.502189 -0.264384 6 6 0 0.464136 0.735173 -1.302947 7 1 0 0.107745 1.367586 -2.115892 8 1 0 1.472494 0.994952 -0.985308 9 6 0 -0.103267 0.625214 1.310138 10 1 0 0.785196 0.909803 1.874854 11 6 0 -0.464136 -0.735173 1.302947 12 1 0 -1.472494 -0.994952 0.985308 13 1 0 -0.107745 -1.367586 2.115892 14 6 0 -0.499694 1.463414 0.251279 15 1 0 -0.170256 2.502189 0.264384 16 1 0 -1.509990 1.351423 -0.137963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144190 4.0681035 2.4579169 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5941301632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000040 0.000078 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556927693 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000063032 -0.000047955 -0.000029809 2 1 -0.000002088 0.000010857 -0.000008500 3 6 -0.000096316 0.000095286 0.000098147 4 1 0.000071000 -0.000019935 0.000015748 5 1 0.000029191 -0.000027661 -0.000007703 6 6 0.000036418 0.000115452 0.000001933 7 1 -0.000011770 0.000000857 -0.000010737 8 1 -0.000042950 -0.000052833 0.000042735 9 6 0.000063032 0.000047955 0.000029809 10 1 0.000002088 -0.000010857 0.000008500 11 6 -0.000036418 -0.000115452 -0.000001933 12 1 0.000042950 0.000052833 -0.000042735 13 1 0.000011770 -0.000000857 0.000010737 14 6 0.000096316 -0.000095286 -0.000098147 15 1 -0.000029191 0.000027661 0.000007703 16 1 -0.000071000 0.000019935 -0.000015748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115452 RMS 0.000051674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059656 RMS 0.000021377 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 14 15 16 17 18 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 --- -0.01388 0.00567 0.00734 0.00865 0.01068 Eigenvalues --- 0.01251 0.01587 0.01636 0.01723 0.01867 Eigenvalues --- 0.02137 0.02489 0.02930 0.02958 0.03167 Eigenvalues --- 0.03381 0.03811 0.04796 0.04979 0.05765 Eigenvalues --- 0.06148 0.06357 0.06431 0.08138 0.10053 Eigenvalues --- 0.10873 0.12657 0.15565 0.23745 0.26353 Eigenvalues --- 0.27191 0.31828 0.37032 0.37703 0.38780 Eigenvalues --- 0.40016 0.40024 0.40067 0.40211 0.40459 Eigenvalues --- 0.40928 0.46939 Eigenvectors required to have negative eigenvalues: A15 A25 A9 A28 R8 1 -0.22436 -0.22196 -0.22145 -0.22121 0.21890 A32 A16 D40 D19 D13 1 0.21792 0.21783 0.19377 0.17673 0.16239 RFO step: Lambda0=9.624889757D-10 Lambda=-1.30780477D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076968 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 9.49D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.65970 0.00005 0.00000 0.00048 0.00048 2.66018 R3 2.65971 0.00003 0.00000 0.00050 0.00050 2.66021 R4 2.05689 0.00006 0.00000 0.00030 0.00031 2.05720 R5 2.05950 0.00002 0.00000 0.00012 0.00012 2.05962 R6 4.48711 -0.00006 0.00000 -0.00391 -0.00384 4.48326 R7 4.48551 -0.00002 0.00000 -0.00232 -0.00232 4.48320 R8 5.89773 0.00001 0.00000 -0.00116 -0.00121 5.89651 R9 2.05958 0.00001 0.00000 0.00007 0.00007 2.05965 R10 2.05726 -0.00002 0.00000 -0.00016 -0.00016 2.05710 R11 4.48551 -0.00001 0.00000 -0.00212 -0.00232 4.48320 R12 4.48711 -0.00006 0.00000 -0.00397 -0.00384 4.48326 R13 2.06081 0.00000 0.00000 -0.00001 0.00000 2.06080 R14 2.65971 0.00003 0.00000 0.00048 0.00050 2.66021 R15 2.65970 0.00005 0.00000 0.00052 0.00048 2.66018 R16 2.05726 -0.00002 0.00000 -0.00022 -0.00016 2.05710 R17 2.05958 0.00001 0.00000 0.00006 0.00007 2.05965 R18 2.05950 0.00002 0.00000 0.00013 0.00012 2.05962 R19 2.05689 0.00006 0.00000 0.00040 0.00031 2.05720 A1 2.05289 0.00002 0.00000 0.00033 0.00033 2.05322 A2 2.05304 0.00000 0.00000 -0.00006 -0.00006 2.05298 A3 2.09389 -0.00002 0.00000 -0.00083 -0.00083 2.09306 A4 2.05918 0.00001 0.00000 -0.00071 -0.00072 2.05846 A5 2.06400 -0.00002 0.00000 -0.00046 -0.00047 2.06354 A6 1.61117 -0.00001 0.00000 0.00001 0.00021 1.61137 A7 1.96378 -0.00001 0.00000 -0.00053 -0.00053 1.96324 A8 1.51401 0.00002 0.00000 0.00078 0.00066 1.51466 A9 0.96461 -0.00003 0.00000 -0.00162 -0.00156 0.96305 A10 2.06372 0.00000 0.00000 -0.00022 -0.00022 2.06350 A11 2.05966 -0.00002 0.00000 -0.00071 -0.00071 2.05895 A12 1.61101 -0.00001 0.00000 0.00037 0.00016 1.61117 A13 1.96281 0.00001 0.00000 0.00003 0.00003 1.96284 A14 1.51425 -0.00001 0.00000 0.00027 0.00038 1.51463 A15 2.17146 0.00003 0.00000 0.00076 0.00087 2.17234 A16 0.96394 -0.00001 0.00000 -0.00088 -0.00092 0.96301 A17 2.05304 0.00000 0.00000 -0.00002 -0.00006 2.05298 A18 2.05289 0.00002 0.00000 0.00028 0.00033 2.05322 A19 2.09389 -0.00002 0.00000 -0.00084 -0.00083 2.09306 A20 1.61101 -0.00002 0.00000 0.00009 0.00016 1.61117 A21 1.51425 -0.00001 0.00000 0.00060 0.00038 1.51463 A22 2.05966 -0.00003 0.00000 -0.00106 -0.00071 2.05895 A23 2.06372 0.00000 0.00000 -0.00016 -0.00022 2.06350 A24 1.96281 0.00002 0.00000 0.00022 0.00003 1.96284 A25 0.96394 -0.00002 0.00000 -0.00095 -0.00092 0.96301 A26 1.61117 -0.00001 0.00000 0.00030 0.00021 1.61137 A27 1.51401 0.00001 0.00000 0.00052 0.00066 1.51466 A28 2.17050 0.00002 0.00000 0.00180 0.00173 2.17223 A29 2.06400 -0.00001 0.00000 -0.00054 -0.00047 2.06354 A30 2.05918 0.00002 0.00000 -0.00043 -0.00072 2.05846 A31 1.96378 -0.00002 0.00000 -0.00081 -0.00053 1.96324 A32 0.96461 -0.00003 0.00000 -0.00165 -0.00156 0.96305 D1 2.85574 -0.00002 0.00000 -0.00109 -0.00109 2.85466 D2 0.39364 0.00002 0.00000 0.00170 0.00170 0.39533 D3 -1.13437 0.00001 0.00000 0.00081 0.00085 -1.13352 D4 -0.72292 -0.00001 0.00000 -0.00248 -0.00248 -0.72540 D5 3.09815 0.00002 0.00000 0.00030 0.00030 3.09846 D6 1.57015 0.00001 0.00000 -0.00058 -0.00055 1.56961 D7 -0.39398 0.00001 0.00000 -0.00109 -0.00109 -0.39507 D8 -2.85456 0.00001 0.00000 0.00026 0.00026 -2.85430 D9 1.13421 -0.00001 0.00000 -0.00059 -0.00058 1.13363 D10 -3.09846 0.00000 0.00000 0.00021 0.00021 -3.09825 D11 0.72414 -0.00001 0.00000 0.00156 0.00156 0.72570 D12 -1.57027 -0.00002 0.00000 0.00070 0.00072 -1.56955 D13 1.91908 0.00002 0.00000 0.00149 0.00145 1.92053 D14 -1.86498 -0.00001 0.00000 -0.00111 -0.00115 -1.86613 D15 -2.02661 -0.00005 0.00000 -0.00145 -0.00100 -2.02762 D16 2.19387 -0.00003 0.00000 -0.00100 -0.00054 2.19333 D17 -2.02756 0.00000 0.00000 -0.00067 -0.00058 -2.02813 D18 2.19320 0.00000 0.00000 -0.00052 -0.00036 2.19285 D19 -1.92012 0.00001 0.00000 -0.00063 -0.00068 -1.92079 D20 1.86517 0.00001 0.00000 0.00071 0.00067 1.86584 D21 0.08372 0.00000 0.00000 -0.00010 -0.00036 0.08336 D22 2.02756 -0.00001 0.00000 0.00013 0.00058 2.02813 D23 -2.19320 -0.00001 0.00000 -0.00010 0.00036 -2.19285 D24 -0.18336 0.00001 0.00000 0.00033 0.00090 -0.18247 D25 2.02661 0.00004 0.00000 0.00092 0.00100 2.02762 D26 -2.19387 0.00002 0.00000 0.00037 0.00054 -2.19333 D27 -0.18326 0.00001 0.00000 0.00022 0.00081 -0.18245 D28 -1.13421 0.00001 0.00000 0.00064 0.00058 -1.13363 D29 2.85456 -0.00001 0.00000 -0.00006 -0.00026 2.85430 D30 0.39398 -0.00001 0.00000 0.00137 0.00109 0.39507 D31 1.57027 0.00002 0.00000 -0.00072 -0.00072 1.56955 D32 -0.72414 0.00000 0.00000 -0.00143 -0.00156 -0.72570 D33 3.09846 0.00000 0.00000 0.00000 -0.00021 3.09825 D34 1.13437 -0.00001 0.00000 -0.00085 -0.00085 1.13352 D35 -0.39364 -0.00002 0.00000 -0.00159 -0.00170 -0.39533 D36 -2.85574 0.00002 0.00000 0.00140 0.00109 -2.85466 D37 -1.57015 -0.00001 0.00000 0.00059 0.00055 -1.56961 D38 -3.09815 -0.00002 0.00000 -0.00016 -0.00030 -3.09846 D39 0.72292 0.00001 0.00000 0.00284 0.00248 0.72540 D40 1.92012 -0.00001 0.00000 0.00056 0.00068 1.92079 D41 -1.86517 -0.00001 0.00000 -0.00090 -0.00067 -1.86584 D42 0.08364 0.00000 0.00000 -0.00002 -0.00029 0.08335 D43 -1.91908 -0.00002 0.00000 -0.00167 -0.00145 -1.92053 D44 1.86498 0.00001 0.00000 0.00107 0.00115 1.86613 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-6.290926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102966 -0.625174 -1.309797 2 1 0 -0.785537 -0.909667 -1.874495 3 6 0 0.499136 -1.462710 -0.249976 4 1 0 1.510087 -1.350847 0.138050 5 1 0 0.170408 -2.501772 -0.263421 6 6 0 0.463500 0.735573 -1.301965 7 1 0 0.107490 1.367915 -2.115183 8 1 0 1.472006 0.994694 -0.984543 9 6 0 -0.102966 0.625174 1.309797 10 1 0 0.785537 0.909667 1.874495 11 6 0 -0.463500 -0.735573 1.301965 12 1 0 -1.472006 -0.994694 0.984543 13 1 0 -0.107490 -1.367915 2.115183 14 6 0 -0.499136 1.462710 0.249976 15 1 0 -0.170408 2.501772 0.263421 16 1 0 -1.510087 1.350847 -0.138050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.407707 2.143665 0.000000 4 H 2.145426 3.084618 1.088623 0.000000 5 H 2.149667 2.458493 1.089904 1.811228 0.000000 6 C 1.407721 2.143524 2.437293 2.742652 3.412459 7 H 2.149668 2.458212 3.412452 3.799475 4.290391 8 H 2.145701 3.084656 2.743156 2.600622 3.799927 9 C 2.909992 3.600188 2.674823 2.807061 3.511059 10 H 3.600188 4.453445 3.197433 2.941112 4.072712 11 C 2.674766 3.197486 1.965685 2.372406 2.443713 12 H 2.807326 2.941525 2.372441 3.120300 2.554647 13 H 3.510904 4.072747 2.443555 2.554585 2.649645 14 C 2.674823 3.197433 3.131227 3.459135 4.053268 15 H 3.511059 4.072712 4.053268 4.205051 5.042734 16 H 2.807061 2.941112 3.459135 4.061630 4.205051 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088570 1.810951 0.000000 9 C 2.674766 3.510904 2.807326 0.000000 10 H 3.197486 4.072747 2.941525 1.090530 0.000000 11 C 3.131142 4.053097 3.459498 1.407721 2.143524 12 H 3.459498 4.205358 4.062287 2.145701 3.084656 13 H 4.053097 5.042518 4.205358 2.149668 2.458212 14 C 1.965685 2.443555 2.372441 1.407707 2.143665 15 H 2.443713 2.649645 2.554647 2.149667 2.458493 16 H 2.372406 2.554585 3.120300 2.145426 3.084618 11 12 13 14 15 11 C 0.000000 12 H 1.088570 0.000000 13 H 1.089919 1.810951 0.000000 14 C 2.437293 2.743156 3.412452 0.000000 15 H 3.412459 3.799927 4.290391 1.089904 0.000000 16 H 2.742652 2.600622 3.799475 1.088623 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102966 -0.625174 -1.309797 2 1 0 -0.785537 -0.909667 -1.874495 3 6 0 0.499136 -1.462710 -0.249976 4 1 0 1.510087 -1.350847 0.138050 5 1 0 0.170408 -2.501772 -0.263421 6 6 0 0.463500 0.735573 -1.301965 7 1 0 0.107490 1.367915 -2.115183 8 1 0 1.472006 0.994694 -0.984543 9 6 0 -0.102966 0.625174 1.309797 10 1 0 0.785537 0.909667 1.874495 11 6 0 -0.463500 -0.735573 1.301965 12 1 0 -1.472006 -0.994694 0.984543 13 1 0 -0.107490 -1.367915 2.115183 14 6 0 -0.499136 1.462710 0.249976 15 1 0 -0.170408 2.501772 0.263421 16 1 0 -1.510087 1.350847 -0.138050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150531 4.0737466 2.4600984 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6548130875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000026 -0.000025 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556928245 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000024480 0.000004914 -0.000022594 2 1 0.000001284 -0.000008996 0.000004767 3 6 0.000005034 0.000046371 -0.000024591 4 1 -0.000016132 -0.000030834 0.000013465 5 1 0.000027480 -0.000010351 0.000002586 6 6 -0.000040427 0.000003731 -0.000026923 7 1 0.000016729 -0.000007900 -0.000012221 8 1 0.000029372 -0.000004939 0.000016265 9 6 0.000024480 -0.000004914 0.000022594 10 1 -0.000001284 0.000008996 -0.000004767 11 6 0.000040427 -0.000003731 0.000026923 12 1 -0.000029372 0.000004939 -0.000016265 13 1 -0.000016729 0.000007900 0.000012221 14 6 -0.000005034 -0.000046371 0.000024591 15 1 -0.000027480 0.000010351 -0.000002586 16 1 0.000016132 0.000030834 -0.000013465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046371 RMS 0.000020714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031186 RMS 0.000011010 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 14 15 16 17 18 19 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 --- -0.01377 0.00565 0.00688 0.00864 0.01011 Eigenvalues --- 0.01251 0.01514 0.01649 0.01734 0.01899 Eigenvalues --- 0.02225 0.02495 0.02892 0.02961 0.03168 Eigenvalues --- 0.03379 0.03810 0.04810 0.04972 0.05823 Eigenvalues --- 0.06146 0.06354 0.06392 0.08163 0.10045 Eigenvalues --- 0.10882 0.12652 0.15553 0.23756 0.26348 Eigenvalues --- 0.27178 0.31822 0.37031 0.37703 0.38777 Eigenvalues --- 0.40016 0.40023 0.40067 0.40209 0.40459 Eigenvalues --- 0.40928 0.46967 Eigenvectors required to have negative eigenvalues: A15 A9 A25 A28 A16 1 -0.22660 -0.22218 -0.22061 -0.22027 0.22020 A32 R8 D40 D19 D13 1 0.21807 0.21322 0.19123 0.18005 0.16317 RFO step: Lambda0=2.527564096D-11 Lambda=-2.52731238D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035869 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.31D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R2 2.66018 0.00001 0.00000 0.00001 0.00001 2.66019 R3 2.66021 0.00000 0.00000 -0.00002 -0.00002 2.66019 R4 2.05720 0.00000 0.00000 -0.00006 -0.00006 2.05714 R5 2.05962 0.00000 0.00000 0.00002 0.00002 2.05964 R6 4.48326 0.00002 0.00000 0.00011 0.00004 4.48330 R7 4.48320 0.00000 0.00000 -0.00001 0.00000 4.48320 R8 5.89651 0.00000 0.00000 -0.00029 -0.00029 5.89623 R9 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05963 R10 2.05710 0.00003 0.00000 0.00009 0.00009 2.05719 R11 4.48320 0.00000 0.00000 -0.00012 0.00000 4.48320 R12 4.48326 0.00002 0.00000 0.00011 0.00004 4.48330 R13 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R14 2.66021 0.00000 0.00000 0.00001 -0.00002 2.66019 R15 2.66018 0.00001 0.00000 -0.00003 0.00001 2.66019 R16 2.05710 0.00003 0.00000 0.00013 0.00009 2.05719 R17 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05963 R18 2.05962 0.00000 0.00000 0.00001 0.00002 2.05964 R19 2.05720 0.00000 0.00000 -0.00011 -0.00006 2.05714 A1 2.05322 0.00000 0.00000 -0.00008 -0.00008 2.05314 A2 2.05298 0.00002 0.00000 0.00026 0.00026 2.05325 A3 2.09306 -0.00002 0.00000 -0.00019 -0.00019 2.09287 A4 2.05846 0.00003 0.00000 0.00044 0.00044 2.05891 A5 2.06354 0.00000 0.00000 0.00008 0.00008 2.06362 A6 1.61137 0.00000 0.00000 -0.00004 -0.00016 1.61121 A7 1.96324 -0.00003 0.00000 -0.00072 -0.00072 1.96252 A8 1.51466 0.00001 0.00000 0.00062 0.00071 1.51537 A9 0.96305 0.00002 0.00000 0.00030 0.00027 0.96332 A10 2.06350 0.00000 0.00000 0.00017 0.00017 2.06367 A11 2.05895 0.00000 0.00000 -0.00041 -0.00041 2.05854 A12 1.61117 0.00001 0.00000 -0.00004 0.00010 1.61127 A13 1.96284 0.00000 0.00000 -0.00003 -0.00003 1.96281 A14 1.51463 0.00001 0.00000 0.00082 0.00074 1.51536 A15 2.17234 -0.00002 0.00000 -0.00022 -0.00028 2.17206 A16 0.96301 0.00001 0.00000 0.00025 0.00027 0.96328 A17 2.05298 0.00002 0.00000 0.00023 0.00026 2.05325 A18 2.05322 0.00000 0.00000 -0.00004 -0.00008 2.05314 A19 2.09306 -0.00002 0.00000 -0.00019 -0.00019 2.09287 A20 1.61117 0.00001 0.00000 0.00014 0.00010 1.61127 A21 1.51463 0.00001 0.00000 0.00057 0.00074 1.51536 A22 2.05895 0.00000 0.00000 -0.00015 -0.00041 2.05854 A23 2.06350 0.00000 0.00000 0.00011 0.00017 2.06367 A24 1.96284 -0.00001 0.00000 -0.00017 -0.00003 1.96281 A25 0.96301 0.00002 0.00000 0.00026 0.00027 0.96328 A26 1.61137 0.00000 0.00000 -0.00022 -0.00016 1.61121 A27 1.51466 0.00002 0.00000 0.00082 0.00071 1.51537 A28 2.17223 -0.00001 0.00000 -0.00026 -0.00021 2.17201 A29 2.06354 0.00000 0.00000 0.00016 0.00008 2.06362 A30 2.05846 0.00002 0.00000 0.00022 0.00044 2.05891 A31 1.96324 -0.00002 0.00000 -0.00053 -0.00072 1.96252 A32 0.96305 0.00002 0.00000 0.00033 0.00027 0.96332 D1 2.85466 0.00000 0.00000 0.00002 0.00002 2.85468 D2 0.39533 0.00001 0.00000 0.00059 0.00059 0.39592 D3 -1.13352 -0.00001 0.00000 -0.00010 -0.00014 -1.13365 D4 -0.72540 0.00000 0.00000 0.00006 0.00006 -0.72535 D5 3.09846 0.00001 0.00000 0.00062 0.00062 3.09908 D6 1.56961 0.00000 0.00000 -0.00007 -0.00010 1.56951 D7 -0.39507 -0.00001 0.00000 -0.00091 -0.00091 -0.39598 D8 -2.85430 -0.00001 0.00000 -0.00051 -0.00051 -2.85481 D9 1.13363 0.00001 0.00000 0.00000 -0.00002 1.13361 D10 -3.09825 -0.00001 0.00000 -0.00087 -0.00087 -3.09912 D11 0.72570 -0.00001 0.00000 -0.00046 -0.00046 0.72524 D12 -1.56955 0.00001 0.00000 0.00005 0.00003 -1.56953 D13 1.92053 0.00001 0.00000 0.00013 0.00016 1.92069 D14 -1.86613 0.00000 0.00000 -0.00013 -0.00010 -1.86623 D15 -2.02762 -0.00001 0.00000 -0.00038 -0.00069 -2.02830 D16 2.19333 -0.00001 0.00000 -0.00047 -0.00079 2.19254 D17 -2.02813 0.00001 0.00000 0.00028 0.00024 -2.02789 D18 2.19285 0.00001 0.00000 0.00016 0.00006 2.19291 D19 -1.92079 0.00000 0.00000 0.00031 0.00034 -1.92045 D20 1.86584 0.00001 0.00000 0.00060 0.00064 1.86648 D21 0.08336 0.00000 0.00000 -0.00035 -0.00017 0.08319 D22 2.02813 0.00000 0.00000 0.00008 -0.00024 2.02789 D23 -2.19285 0.00000 0.00000 0.00026 -0.00006 -2.19291 D24 -0.18247 0.00000 0.00000 0.00077 0.00037 -0.18210 D25 2.02762 0.00002 0.00000 0.00072 0.00069 2.02830 D26 -2.19333 0.00002 0.00000 0.00090 0.00079 -2.19254 D27 -0.18245 0.00000 0.00000 0.00078 0.00036 -0.18209 D28 -1.13363 -0.00001 0.00000 0.00000 0.00002 -1.13361 D29 2.85430 0.00001 0.00000 0.00035 0.00051 2.85481 D30 0.39507 0.00001 0.00000 0.00073 0.00091 0.39598 D31 1.56955 -0.00001 0.00000 -0.00001 -0.00003 1.56953 D32 -0.72570 0.00001 0.00000 0.00033 0.00046 -0.72524 D33 3.09825 0.00001 0.00000 0.00072 0.00087 3.09912 D34 1.13352 0.00001 0.00000 0.00014 0.00014 1.13365 D35 -0.39533 -0.00001 0.00000 -0.00068 -0.00059 -0.39592 D36 -2.85466 0.00001 0.00000 -0.00024 -0.00002 -2.85468 D37 -1.56961 0.00000 0.00000 0.00009 0.00010 -1.56951 D38 -3.09846 -0.00001 0.00000 -0.00073 -0.00062 -3.09908 D39 0.72540 0.00000 0.00000 -0.00029 -0.00006 0.72535 D40 1.92079 0.00000 0.00000 -0.00022 -0.00034 1.92045 D41 -1.86584 0.00000 0.00000 -0.00048 -0.00064 -1.86648 D42 0.08335 0.00000 0.00000 -0.00035 -0.00016 0.08319 D43 -1.92053 -0.00001 0.00000 0.00001 -0.00016 -1.92069 D44 1.86613 0.00000 0.00000 0.00019 0.00010 1.86623 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.126530D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,12) 2.3724 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3724 -DE/DX = 0.0 ! ! R8 R(4,12) 3.1203 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3724 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3724 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4077 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6411 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6272 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9237 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9412 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2319 -DE/DX = 0.0 ! ! A6 A(1,3,12) 92.325 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4856 -DE/DX = 0.0 ! ! A8 A(5,3,12) 86.7837 -DE/DX = 0.0 ! ! A9 A(3,4,11) 55.1787 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2297 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9689 -DE/DX = 0.0 ! ! A12 A(1,6,16) 92.3133 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4624 -DE/DX = 0.0 ! ! A14 A(7,6,16) 86.7817 -DE/DX = 0.0 ! ! A15 A(8,6,16) 124.4658 -DE/DX = 0.0 ! ! A16 A(6,8,14) 55.1767 -DE/DX = 0.0 ! ! A17 A(10,9,11) 117.6272 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.6411 -DE/DX = 0.0 ! ! A19 A(11,9,14) 119.9237 -DE/DX = 0.0 ! ! A20 A(4,11,9) 92.3133 -DE/DX = 0.0 ! ! A21 A(4,11,13) 86.7817 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9689 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2297 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4624 -DE/DX = 0.0 ! ! A25 A(3,12,11) 55.1767 -DE/DX = 0.0 ! ! A26 A(8,14,9) 92.325 -DE/DX = 0.0 ! ! A27 A(8,14,15) 86.7837 -DE/DX = 0.0 ! ! A28 A(8,14,16) 124.4595 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.2319 -DE/DX = 0.0 ! ! A30 A(9,14,16) 117.9412 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.4856 -DE/DX = 0.0 ! ! A32 A(6,16,14) 55.1787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5597 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.6508 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -64.9459 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.5626 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.5285 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 89.9318 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6357 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.5395 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 64.9524 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5168 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.5794 -DE/DX = 0.0 ! ! D12 D(3,1,6,16) -89.9287 -DE/DX = 0.0 ! ! D13 D(1,3,4,11) 110.0382 -DE/DX = 0.0 ! ! D14 D(5,3,4,11) -106.9216 -DE/DX = 0.0 ! ! D15 D(1,3,12,11) -116.1738 -DE/DX = 0.0 ! ! D16 D(5,3,12,11) 125.6687 -DE/DX = 0.0 ! ! D17 D(3,4,11,9) -116.2035 -DE/DX = 0.0 ! ! D18 D(3,4,11,13) 125.6408 -DE/DX = 0.0 ! ! D19 D(1,6,8,14) -110.0534 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) 106.9049 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) 4.7763 -DE/DX = 0.0 ! ! D22 D(1,6,16,14) 116.2035 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) -125.6408 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) -10.4546 -DE/DX = 0.0 ! ! D25 D(6,8,14,9) 116.1738 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) -125.6687 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) -10.4539 -DE/DX = 0.0 ! ! D28 D(10,9,11,4) -64.9524 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 163.5395 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 22.6357 -DE/DX = 0.0 ! ! D31 D(14,9,11,4) 89.9287 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -41.5794 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 177.5168 -DE/DX = 0.0 ! ! D34 D(10,9,14,8) 64.9459 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) -22.6508 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) -163.5597 -DE/DX = 0.0 ! ! D37 D(11,9,14,8) -89.9318 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) -177.5285 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) 41.5626 -DE/DX = 0.0 ! ! D40 D(9,11,12,3) 110.0534 -DE/DX = 0.0 ! ! D41 D(13,11,12,3) -106.9049 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) 4.7756 -DE/DX = 0.0 ! ! D43 D(9,14,16,6) -110.0382 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) 106.9216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102966 -0.625174 -1.309797 2 1 0 -0.785537 -0.909667 -1.874495 3 6 0 0.499136 -1.462710 -0.249976 4 1 0 1.510087 -1.350847 0.138050 5 1 0 0.170408 -2.501772 -0.263421 6 6 0 0.463500 0.735573 -1.301965 7 1 0 0.107490 1.367915 -2.115183 8 1 0 1.472006 0.994694 -0.984543 9 6 0 -0.102966 0.625174 1.309797 10 1 0 0.785537 0.909667 1.874495 11 6 0 -0.463500 -0.735573 1.301965 12 1 0 -1.472006 -0.994694 0.984543 13 1 0 -0.107490 -1.367915 2.115183 14 6 0 -0.499136 1.462710 0.249976 15 1 0 -0.170408 2.501772 0.263421 16 1 0 -1.510087 1.350847 -0.138050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.407707 2.143665 0.000000 4 H 2.145426 3.084618 1.088623 0.000000 5 H 2.149667 2.458493 1.089904 1.811228 0.000000 6 C 1.407721 2.143524 2.437293 2.742652 3.412459 7 H 2.149668 2.458212 3.412452 3.799475 4.290391 8 H 2.145701 3.084656 2.743156 2.600622 3.799927 9 C 2.909992 3.600188 2.674823 2.807061 3.511059 10 H 3.600188 4.453445 3.197433 2.941112 4.072712 11 C 2.674766 3.197486 1.965685 2.372406 2.443713 12 H 2.807326 2.941525 2.372441 3.120300 2.554647 13 H 3.510904 4.072747 2.443555 2.554585 2.649645 14 C 2.674823 3.197433 3.131227 3.459135 4.053268 15 H 3.511059 4.072712 4.053268 4.205051 5.042734 16 H 2.807061 2.941112 3.459135 4.061630 4.205051 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088570 1.810951 0.000000 9 C 2.674766 3.510904 2.807326 0.000000 10 H 3.197486 4.072747 2.941525 1.090530 0.000000 11 C 3.131142 4.053097 3.459498 1.407721 2.143524 12 H 3.459498 4.205358 4.062287 2.145701 3.084656 13 H 4.053097 5.042518 4.205358 2.149668 2.458212 14 C 1.965685 2.443555 2.372441 1.407707 2.143665 15 H 2.443713 2.649645 2.554647 2.149667 2.458493 16 H 2.372406 2.554585 3.120300 2.145426 3.084618 11 12 13 14 15 11 C 0.000000 12 H 1.088570 0.000000 13 H 1.089919 1.810951 0.000000 14 C 2.437293 2.743156 3.412452 0.000000 15 H 3.412459 3.799927 4.290391 1.089904 0.000000 16 H 2.742652 2.600622 3.799475 1.088623 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102966 -0.625174 -1.309797 2 1 0 -0.785537 -0.909667 -1.874495 3 6 0 0.499136 -1.462710 -0.249976 4 1 0 1.510087 -1.350847 0.138050 5 1 0 0.170408 -2.501772 -0.263421 6 6 0 0.463500 0.735573 -1.301965 7 1 0 0.107490 1.367915 -2.115183 8 1 0 1.472006 0.994694 -0.984543 9 6 0 -0.102966 0.625174 1.309797 10 1 0 0.785537 0.909667 1.874495 11 6 0 -0.463500 -0.735573 1.301965 12 1 0 -1.472006 -0.994694 0.984543 13 1 0 -0.107490 -1.367915 2.115183 14 6 0 -0.499136 1.462710 0.249976 15 1 0 -0.170408 2.501772 0.263421 16 1 0 -1.510087 1.350847 -0.138050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150531 4.0737466 2.4600984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16937 Alpha occ. eigenvalues -- -10.16936 -0.80662 -0.74807 -0.69957 -0.62950 Alpha occ. eigenvalues -- -0.55627 -0.54150 -0.46974 -0.44886 -0.43225 Alpha occ. eigenvalues -- -0.40017 -0.37177 -0.36436 -0.35743 -0.34727 Alpha occ. eigenvalues -- -0.33439 -0.26448 -0.19332 Alpha virt. eigenvalues -- -0.01150 0.06405 0.10945 0.11173 0.13033 Alpha virt. eigenvalues -- 0.14666 0.15217 0.15432 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19790 0.19913 0.22335 0.30407 0.31673 Alpha virt. eigenvalues -- 0.35215 0.35262 0.50263 0.51148 0.51633 Alpha virt. eigenvalues -- 0.52420 0.57507 0.57634 0.60943 0.62527 Alpha virt. eigenvalues -- 0.63410 0.64892 0.66896 0.74373 0.74769 Alpha virt. eigenvalues -- 0.79538 0.80619 0.81017 0.83891 0.85951 Alpha virt. eigenvalues -- 0.86113 0.87834 0.90605 0.93803 0.94153 Alpha virt. eigenvalues -- 0.94198 0.96046 0.97659 1.04762 1.16482 Alpha virt. eigenvalues -- 1.18024 1.22296 1.24565 1.37576 1.39591 Alpha virt. eigenvalues -- 1.40544 1.52893 1.56422 1.58499 1.71453 Alpha virt. eigenvalues -- 1.73383 1.74584 1.80068 1.80959 1.89202 Alpha virt. eigenvalues -- 1.95260 2.01554 2.04009 2.08560 2.08572 Alpha virt. eigenvalues -- 2.09209 2.24181 2.24513 2.26485 2.27453 Alpha virt. eigenvalues -- 2.28780 2.29553 2.31041 2.47251 2.51609 Alpha virt. eigenvalues -- 2.58672 2.59427 2.76197 2.79131 2.81262 Alpha virt. eigenvalues -- 2.84643 4.14432 4.25257 4.26650 4.42223 Alpha virt. eigenvalues -- 4.42305 4.50724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832511 0.377872 0.552671 -0.033079 -0.028113 0.552674 2 H 0.377872 0.616910 -0.053263 0.005617 -0.007272 -0.053260 3 C 0.552671 -0.053263 5.092139 0.375421 0.359537 -0.047657 4 H -0.033079 0.005617 0.375421 0.575668 -0.041704 -0.008032 5 H -0.028113 -0.007272 0.359537 -0.041704 0.577443 0.005481 6 C 0.552674 -0.053260 -0.047657 -0.008032 0.005481 5.092171 7 H -0.028107 -0.007277 0.005481 -0.000122 -0.000204 0.359529 8 H -0.033055 0.005616 -0.008031 0.004798 -0.000122 0.375429 9 C -0.055357 -0.000550 -0.040169 -0.007698 0.002184 -0.040173 10 H -0.000550 0.000027 -0.001121 0.001525 -0.000049 -0.001120 11 C -0.040173 -0.001120 0.149130 -0.023511 -0.009448 -0.021677 12 H -0.007697 0.001524 -0.023508 0.002422 -0.002101 -0.000150 13 H 0.002186 -0.000049 -0.009447 -0.002103 -0.000791 0.000566 14 C -0.040169 -0.001121 -0.021667 -0.000151 0.000566 0.149130 15 H 0.002184 -0.000049 0.000566 -0.000044 -0.000002 -0.009448 16 H -0.007698 0.001525 -0.000151 0.000066 -0.000044 -0.023511 7 8 9 10 11 12 1 C -0.028107 -0.033055 -0.055357 -0.000550 -0.040173 -0.007697 2 H -0.007277 0.005616 -0.000550 0.000027 -0.001120 0.001524 3 C 0.005481 -0.008031 -0.040169 -0.001121 0.149130 -0.023508 4 H -0.000122 0.004798 -0.007698 0.001525 -0.023511 0.002422 5 H -0.000204 -0.000122 0.002184 -0.000049 -0.009448 -0.002101 6 C 0.359529 0.375429 -0.040173 -0.001120 -0.021677 -0.000150 7 H 0.577494 -0.041737 0.002186 -0.000049 0.000566 -0.000044 8 H -0.041737 0.575658 -0.007697 0.001524 -0.000150 0.000065 9 C 0.002186 -0.007697 4.832511 0.377872 0.552674 -0.033055 10 H -0.000049 0.001524 0.377872 0.616910 -0.053260 0.005616 11 C 0.000566 -0.000150 0.552674 -0.053260 5.092171 0.375429 12 H -0.000044 0.000065 -0.033055 0.005616 0.375429 0.575658 13 H -0.000002 -0.000044 -0.028107 -0.007277 0.359529 -0.041737 14 C -0.009447 -0.023508 0.552671 -0.053263 -0.047657 -0.008031 15 H -0.000791 -0.002101 -0.028113 -0.007272 0.005481 -0.000122 16 H -0.002103 0.002422 -0.033079 0.005617 -0.008032 0.004798 13 14 15 16 1 C 0.002186 -0.040169 0.002184 -0.007698 2 H -0.000049 -0.001121 -0.000049 0.001525 3 C -0.009447 -0.021667 0.000566 -0.000151 4 H -0.002103 -0.000151 -0.000044 0.000066 5 H -0.000791 0.000566 -0.000002 -0.000044 6 C 0.000566 0.149130 -0.009448 -0.023511 7 H -0.000002 -0.009447 -0.000791 -0.002103 8 H -0.000044 -0.023508 -0.002101 0.002422 9 C -0.028107 0.552671 -0.028113 -0.033079 10 H -0.007277 -0.053263 -0.007272 0.005617 11 C 0.359529 -0.047657 0.005481 -0.008032 12 H -0.041737 -0.008031 -0.000122 0.004798 13 H 0.577494 0.005481 -0.000204 -0.000122 14 C 0.005481 5.092139 0.359537 0.375421 15 H -0.000204 0.359537 0.577443 -0.041704 16 H -0.000122 0.375421 -0.041704 0.575668 Mulliken charges: 1 1 C -0.046101 2 H 0.114867 3 C -0.329934 4 H 0.150927 5 H 0.144638 6 C -0.329955 7 H 0.144626 8 H 0.150932 9 C -0.046101 10 H 0.114867 11 C -0.329955 12 H 0.150932 13 H 0.144626 14 C -0.329934 15 H 0.144638 16 H 0.150927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068766 3 C -0.034369 6 C -0.034397 9 C 0.068766 11 C -0.034397 14 C -0.034369 Electronic spatial extent (au): = 570.9112 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= -37.5579 YY= -36.5459 ZZ= -40.1989 XY= 1.2298 XZ= 2.6371 YZ= -2.1983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5430 YY= 1.5550 ZZ= -2.0980 XY= 1.2298 XZ= 2.6371 YZ= -2.1983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.0292 YYYY= -320.8089 ZZZZ= -345.5998 XXXY= 16.1950 XXXZ= 29.9333 YYYX= 18.3797 YYYZ= -2.7467 ZZZX= 40.2481 ZZZY= -10.6481 XXYY= -75.4136 XXZZ= -78.3046 YYZZ= -112.1308 XXYZ= -1.5966 YYXZ= 12.6879 ZZXY= 8.9693 N-N= 2.306548130875D+02 E-N=-1.003444261906D+03 KE= 2.321956442371D+02 Symmetry AG KE= 1.145625366047D+02 Symmetry AU KE= 1.176331076324D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C6H10|JC6613|20-Oct -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,0.1029657363,-0 .6251739237,-1.3097972372|H,-0.7855368769,-0.909666812,-1.8744948521|C ,0.4991356685,-1.462710321,-0.2499762235|H,1.5100873299,-1.3508473896, 0.1380499494|H,0.1704082357,-2.5017715761,-0.2634211971|C,0.4634997713 ,0.7355725674,-1.3019654209|H,0.1074900972,1.3679153217,-2.1151833682| H,1.4720057654,0.9946944732,-0.9845432127|C,-0.1029657363,0.6251739237 ,1.3097972372|H,0.7855368769,0.909666812,1.8744948521|C,-0.4634997713, -0.7355725674,1.3019654209|H,-1.4720057654,-0.9946944732,0.9845432127| H,-0.1074900972,-1.3679153217,2.1151833682|C,-0.4991356685,1.462710321 ,0.2499762235|H,-0.1704082357,2.5017715761,0.2634211971|H,-1.510087329 9,1.3508473896,-0.1380499494||Version=EM64W-G09RevD.01|State=1-AG|HF=- 234.5569282|RMSD=4.520e-009|RMSF=2.071e-005|Dipole=0.,0.,0.|Quadrupole =0.403688,1.1560978,-1.5597858,0.9143617,1.9606302,-1.6343626|PG=CI [X (C6H10)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 14:40:13 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1029657363,-0.6251739237,-1.3097972372 H,0,-0.7855368769,-0.909666812,-1.8744948521 C,0,0.4991356685,-1.462710321,-0.2499762235 H,0,1.5100873299,-1.3508473896,0.1380499494 H,0,0.1704082357,-2.5017715761,-0.2634211971 C,0,0.4634997713,0.7355725674,-1.3019654209 H,0,0.1074900972,1.3679153217,-2.1151833682 H,0,1.4720057654,0.9946944732,-0.9845432127 C,0,-0.1029657363,0.6251739237,1.3097972372 H,0,0.7855368769,0.909666812,1.8744948521 C,0,-0.4634997713,-0.7355725674,1.3019654209 H,0,-1.4720057654,-0.9946944732,0.9845432127 H,0,-0.1074900972,-1.3679153217,2.1151833682 C,0,-0.4991356685,1.462710321,0.2499762235 H,0,-0.1704082357,2.5017715761,0.2634211971 H,0,-1.5100873299,1.3508473896,-0.1380499494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4077 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.3724 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3724 calculate D2E/DX2 analytically ! ! R8 R(4,12) 3.1203 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.3724 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.3724 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4077 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4077 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6411 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6272 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9237 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9412 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2319 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 92.325 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4856 calculate D2E/DX2 analytically ! ! A8 A(5,3,12) 86.7837 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 55.1787 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2297 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9689 calculate D2E/DX2 analytically ! ! A12 A(1,6,16) 92.3133 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4624 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 86.7817 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 124.4658 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 55.1767 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.6272 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.6411 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 119.9237 calculate D2E/DX2 analytically ! ! A20 A(4,11,9) 92.3133 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 86.7817 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 117.9689 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.2297 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4624 calculate D2E/DX2 analytically ! ! A25 A(3,12,11) 55.1767 calculate D2E/DX2 analytically ! ! A26 A(8,14,9) 92.325 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.7837 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 124.4595 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 118.2319 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 117.9412 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.4856 calculate D2E/DX2 analytically ! ! A32 A(6,16,14) 55.1787 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.5597 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 22.6508 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -64.9459 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -41.5626 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.5285 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 89.9318 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.6357 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.5395 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 64.9524 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.5168 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.5794 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,16) -89.9287 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,11) 110.0382 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,11) -106.9216 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,11) -116.1738 calculate D2E/DX2 analytically ! ! D16 D(5,3,12,11) 125.6687 calculate D2E/DX2 analytically ! ! D17 D(3,4,11,9) -116.2035 calculate D2E/DX2 analytically ! ! D18 D(3,4,11,13) 125.6408 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,14) -110.0534 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) 106.9049 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) 4.7763 calculate D2E/DX2 analytically ! ! D22 D(1,6,16,14) 116.2035 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) -125.6408 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) -10.4546 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,9) 116.1738 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) -125.6687 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) -10.4539 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,4) -64.9524 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 163.5395 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 22.6357 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,4) 89.9287 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -41.5794 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 177.5168 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,8) 64.9459 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) -22.6508 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) -163.5597 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,8) -89.9318 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) -177.5285 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) 41.5626 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,3) 110.0534 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,3) -106.9049 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) 4.7756 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,6) -110.0382 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) 106.9216 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 0.102966 -0.625174 -1.309797 2 1 0 -0.785537 -0.909667 -1.874495 3 6 0 0.499136 -1.462710 -0.249976 4 1 0 1.510087 -1.350847 0.138050 5 1 0 0.170408 -2.501772 -0.263421 6 6 0 0.463500 0.735573 -1.301965 7 1 0 0.107490 1.367915 -2.115183 8 1 0 1.472006 0.994694 -0.984543 9 6 0 -0.102966 0.625174 1.309797 10 1 0 0.785537 0.909667 1.874495 11 6 0 -0.463500 -0.735573 1.301965 12 1 0 -1.472006 -0.994694 0.984543 13 1 0 -0.107490 -1.367915 2.115183 14 6 0 -0.499136 1.462710 0.249976 15 1 0 -0.170408 2.501772 0.263421 16 1 0 -1.510087 1.350847 -0.138050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.407707 2.143665 0.000000 4 H 2.145426 3.084618 1.088623 0.000000 5 H 2.149667 2.458493 1.089904 1.811228 0.000000 6 C 1.407721 2.143524 2.437293 2.742652 3.412459 7 H 2.149668 2.458212 3.412452 3.799475 4.290391 8 H 2.145701 3.084656 2.743156 2.600622 3.799927 9 C 2.909992 3.600188 2.674823 2.807061 3.511059 10 H 3.600188 4.453445 3.197433 2.941112 4.072712 11 C 2.674766 3.197486 1.965685 2.372406 2.443713 12 H 2.807326 2.941525 2.372441 3.120300 2.554647 13 H 3.510904 4.072747 2.443555 2.554585 2.649645 14 C 2.674823 3.197433 3.131227 3.459135 4.053268 15 H 3.511059 4.072712 4.053268 4.205051 5.042734 16 H 2.807061 2.941112 3.459135 4.061630 4.205051 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.088570 1.810951 0.000000 9 C 2.674766 3.510904 2.807326 0.000000 10 H 3.197486 4.072747 2.941525 1.090530 0.000000 11 C 3.131142 4.053097 3.459498 1.407721 2.143524 12 H 3.459498 4.205358 4.062287 2.145701 3.084656 13 H 4.053097 5.042518 4.205358 2.149668 2.458212 14 C 1.965685 2.443555 2.372441 1.407707 2.143665 15 H 2.443713 2.649645 2.554647 2.149667 2.458493 16 H 2.372406 2.554585 3.120300 2.145426 3.084618 11 12 13 14 15 11 C 0.000000 12 H 1.088570 0.000000 13 H 1.089919 1.810951 0.000000 14 C 2.437293 2.743156 3.412452 0.000000 15 H 3.412459 3.799927 4.290391 1.089904 0.000000 16 H 2.742652 2.600622 3.799475 1.088623 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102966 -0.625174 -1.309797 2 1 0 -0.785537 -0.909667 -1.874495 3 6 0 0.499136 -1.462710 -0.249976 4 1 0 1.510087 -1.350847 0.138050 5 1 0 0.170408 -2.501772 -0.263421 6 6 0 0.463500 0.735573 -1.301965 7 1 0 0.107490 1.367915 -2.115183 8 1 0 1.472006 0.994694 -0.984543 9 6 0 -0.102966 0.625174 1.309797 10 1 0 0.785537 0.909667 1.874495 11 6 0 -0.463500 -0.735573 1.301965 12 1 0 -1.472006 -0.994694 0.984543 13 1 0 -0.107490 -1.367915 2.115183 14 6 0 -0.499136 1.462710 0.249976 15 1 0 -0.170408 2.501772 0.263421 16 1 0 -1.510087 1.350847 -0.138050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150531 4.0737466 2.4600984 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6548130875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\ts_chair_berny_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556928245 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D+02 7.30D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.74D+01 1.08D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.67D-01 1.74D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.38D-03 9.64D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.73D-06 5.19D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.21D-08 1.94D-05. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D-11 7.17D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.41D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16937 Alpha occ. eigenvalues -- -10.16936 -0.80662 -0.74807 -0.69957 -0.62950 Alpha occ. eigenvalues -- -0.55627 -0.54150 -0.46974 -0.44886 -0.43225 Alpha occ. eigenvalues -- -0.40017 -0.37177 -0.36436 -0.35743 -0.34727 Alpha occ. eigenvalues -- -0.33439 -0.26448 -0.19332 Alpha virt. eigenvalues -- -0.01150 0.06405 0.10945 0.11173 0.13033 Alpha virt. eigenvalues -- 0.14666 0.15217 0.15432 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19790 0.19913 0.22335 0.30407 0.31673 Alpha virt. eigenvalues -- 0.35215 0.35262 0.50263 0.51148 0.51633 Alpha virt. eigenvalues -- 0.52420 0.57507 0.57634 0.60943 0.62527 Alpha virt. eigenvalues -- 0.63410 0.64892 0.66896 0.74373 0.74769 Alpha virt. eigenvalues -- 0.79538 0.80619 0.81017 0.83891 0.85951 Alpha virt. eigenvalues -- 0.86113 0.87834 0.90605 0.93803 0.94153 Alpha virt. eigenvalues -- 0.94198 0.96046 0.97659 1.04762 1.16482 Alpha virt. eigenvalues -- 1.18024 1.22296 1.24565 1.37576 1.39591 Alpha virt. eigenvalues -- 1.40544 1.52893 1.56422 1.58499 1.71453 Alpha virt. eigenvalues -- 1.73383 1.74584 1.80068 1.80959 1.89202 Alpha virt. eigenvalues -- 1.95260 2.01554 2.04009 2.08560 2.08572 Alpha virt. eigenvalues -- 2.09209 2.24181 2.24513 2.26485 2.27453 Alpha virt. eigenvalues -- 2.28780 2.29553 2.31041 2.47251 2.51609 Alpha virt. eigenvalues -- 2.58672 2.59427 2.76197 2.79131 2.81262 Alpha virt. eigenvalues -- 2.84643 4.14432 4.25257 4.26650 4.42223 Alpha virt. eigenvalues -- 4.42305 4.50724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832511 0.377872 0.552671 -0.033079 -0.028113 0.552674 2 H 0.377872 0.616910 -0.053263 0.005617 -0.007272 -0.053260 3 C 0.552671 -0.053263 5.092138 0.375421 0.359537 -0.047657 4 H -0.033079 0.005617 0.375421 0.575668 -0.041704 -0.008032 5 H -0.028113 -0.007272 0.359537 -0.041704 0.577443 0.005481 6 C 0.552674 -0.053260 -0.047657 -0.008032 0.005481 5.092172 7 H -0.028107 -0.007277 0.005481 -0.000122 -0.000204 0.359529 8 H -0.033055 0.005616 -0.008031 0.004798 -0.000122 0.375429 9 C -0.055357 -0.000550 -0.040169 -0.007698 0.002184 -0.040173 10 H -0.000550 0.000027 -0.001121 0.001525 -0.000049 -0.001120 11 C -0.040173 -0.001120 0.149130 -0.023511 -0.009448 -0.021677 12 H -0.007697 0.001524 -0.023508 0.002422 -0.002101 -0.000150 13 H 0.002186 -0.000049 -0.009447 -0.002103 -0.000791 0.000566 14 C -0.040169 -0.001121 -0.021667 -0.000151 0.000566 0.149130 15 H 0.002184 -0.000049 0.000566 -0.000044 -0.000002 -0.009448 16 H -0.007698 0.001525 -0.000151 0.000066 -0.000044 -0.023511 7 8 9 10 11 12 1 C -0.028107 -0.033055 -0.055357 -0.000550 -0.040173 -0.007697 2 H -0.007277 0.005616 -0.000550 0.000027 -0.001120 0.001524 3 C 0.005481 -0.008031 -0.040169 -0.001121 0.149130 -0.023508 4 H -0.000122 0.004798 -0.007698 0.001525 -0.023511 0.002422 5 H -0.000204 -0.000122 0.002184 -0.000049 -0.009448 -0.002101 6 C 0.359529 0.375429 -0.040173 -0.001120 -0.021677 -0.000150 7 H 0.577494 -0.041737 0.002186 -0.000049 0.000566 -0.000044 8 H -0.041737 0.575657 -0.007697 0.001524 -0.000150 0.000065 9 C 0.002186 -0.007697 4.832511 0.377872 0.552674 -0.033055 10 H -0.000049 0.001524 0.377872 0.616910 -0.053260 0.005616 11 C 0.000566 -0.000150 0.552674 -0.053260 5.092172 0.375429 12 H -0.000044 0.000065 -0.033055 0.005616 0.375429 0.575657 13 H -0.000002 -0.000044 -0.028107 -0.007277 0.359529 -0.041737 14 C -0.009447 -0.023508 0.552671 -0.053263 -0.047657 -0.008031 15 H -0.000791 -0.002101 -0.028113 -0.007272 0.005481 -0.000122 16 H -0.002103 0.002422 -0.033079 0.005617 -0.008032 0.004798 13 14 15 16 1 C 0.002186 -0.040169 0.002184 -0.007698 2 H -0.000049 -0.001121 -0.000049 0.001525 3 C -0.009447 -0.021667 0.000566 -0.000151 4 H -0.002103 -0.000151 -0.000044 0.000066 5 H -0.000791 0.000566 -0.000002 -0.000044 6 C 0.000566 0.149130 -0.009448 -0.023511 7 H -0.000002 -0.009447 -0.000791 -0.002103 8 H -0.000044 -0.023508 -0.002101 0.002422 9 C -0.028107 0.552671 -0.028113 -0.033079 10 H -0.007277 -0.053263 -0.007272 0.005617 11 C 0.359529 -0.047657 0.005481 -0.008032 12 H -0.041737 -0.008031 -0.000122 0.004798 13 H 0.577494 0.005481 -0.000204 -0.000122 14 C 0.005481 5.092138 0.359537 0.375421 15 H -0.000204 0.359537 0.577443 -0.041704 16 H -0.000122 0.375421 -0.041704 0.575668 Mulliken charges: 1 1 C -0.046101 2 H 0.114867 3 C -0.329933 4 H 0.150927 5 H 0.144638 6 C -0.329955 7 H 0.144626 8 H 0.150933 9 C -0.046101 10 H 0.114867 11 C -0.329955 12 H 0.150933 13 H 0.144626 14 C -0.329933 15 H 0.144638 16 H 0.150927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068766 3 C -0.034369 6 C -0.034397 9 C 0.068766 11 C -0.034397 14 C -0.034369 APT charges: 1 1 C -0.200322 2 H 0.009332 3 C 0.126682 4 H -0.029361 5 H -0.001776 6 C 0.126628 7 H -0.001816 8 H -0.029367 9 C -0.200322 10 H 0.009332 11 C 0.126628 12 H -0.029366 13 H -0.001816 14 C 0.126682 15 H -0.001776 16 H -0.029361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190990 3 C 0.095545 6 C 0.095445 9 C -0.190990 11 C 0.095445 14 C 0.095545 Electronic spatial extent (au): = 570.9112 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= -37.5579 YY= -36.5459 ZZ= -40.1989 XY= 1.2298 XZ= 2.6371 YZ= -2.1983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5430 YY= 1.5550 ZZ= -2.0980 XY= 1.2298 XZ= 2.6371 YZ= -2.1983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.0292 YYYY= -320.8089 ZZZZ= -345.5998 XXXY= 16.1950 XXXZ= 29.9333 YYYX= 18.3797 YYYZ= -2.7467 ZZZX= 40.2481 ZZZY= -10.6481 XXYY= -75.4136 XXZZ= -78.3046 YYZZ= -112.1308 XXYZ= -1.5966 YYXZ= 12.6879 ZZXY= 8.9693 N-N= 2.306548130875D+02 E-N=-1.003444262461D+03 KE= 2.321956444096D+02 Symmetry AG KE= 1.145625366919D+02 Symmetry AU KE= 1.176331077177D+02 Exact polarizability: 51.536 -0.076 75.629 0.663 -0.485 74.826 Approx polarizability: 75.529 -1.067 123.315 -0.748 8.143 136.470 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -569.7172 -5.6603 -0.0004 0.0003 0.0006 5.3655 Low frequencies --- 7.7873 196.3947 262.1521 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8699894 3.0742526 7.0363294 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -569.7172 196.3947 262.1520 Red. masses -- 10.4906 2.1497 7.9963 Frc consts -- 2.0062 0.0489 0.3238 IR Inten -- 0.0880 0.8728 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 0.00 -0.05 0.02 -0.03 0.06 0.12 2 1 0.00 0.02 -0.01 0.00 -0.19 0.09 -0.04 0.06 0.13 3 6 -0.19 0.15 0.39 0.13 0.06 0.05 -0.17 0.15 0.31 4 1 0.04 -0.07 -0.08 0.10 0.27 0.10 -0.08 0.01 0.13 5 1 -0.03 0.09 0.11 0.32 0.00 0.11 -0.09 0.11 0.19 6 6 0.19 -0.21 -0.36 -0.14 -0.01 -0.08 -0.17 0.15 0.31 7 1 0.03 -0.03 -0.14 -0.32 -0.09 -0.06 -0.09 0.07 0.21 8 1 -0.03 0.02 0.11 -0.10 0.09 -0.27 -0.08 0.09 0.09 9 6 0.00 0.06 -0.03 0.00 -0.05 0.02 0.03 -0.06 -0.12 10 1 0.00 0.02 -0.01 0.00 -0.19 0.09 0.04 -0.06 -0.13 11 6 0.19 -0.21 -0.36 -0.14 -0.01 -0.08 0.17 -0.15 -0.31 12 1 -0.03 0.02 0.11 -0.10 0.09 -0.27 0.08 -0.09 -0.09 13 1 0.03 -0.03 -0.14 -0.32 -0.09 -0.06 0.09 -0.07 -0.21 14 6 -0.19 0.15 0.39 0.13 0.06 0.05 0.17 -0.15 -0.31 15 1 -0.03 0.09 0.11 0.32 0.00 0.11 0.09 -0.11 -0.19 16 1 0.04 -0.07 -0.08 0.10 0.27 0.10 0.08 -0.01 -0.13 4 5 6 AU AG AG Frequencies -- 372.5399 387.9224 439.5676 Red. masses -- 1.9680 4.3149 1.7856 Frc consts -- 0.1609 0.3826 0.2033 IR Inten -- 3.5016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.03 0.00 0.11 -0.05 0.11 0.01 0.01 2 1 0.33 -0.11 -0.24 0.00 0.10 -0.05 0.20 -0.04 -0.10 3 6 -0.07 -0.04 0.05 -0.09 0.23 0.09 -0.06 -0.09 0.01 4 1 -0.12 -0.19 0.23 -0.11 0.32 0.11 -0.06 -0.33 0.10 5 1 -0.17 -0.01 -0.07 0.02 0.20 0.07 -0.25 -0.03 -0.13 6 6 -0.07 0.06 0.00 0.09 0.08 -0.23 -0.06 0.07 -0.06 7 1 -0.17 -0.05 -0.05 -0.03 0.06 -0.20 -0.25 -0.09 -0.10 8 1 -0.13 0.29 0.00 0.10 0.11 -0.32 -0.07 0.29 -0.20 9 6 0.16 -0.01 -0.03 0.00 -0.11 0.05 -0.11 -0.01 -0.01 10 1 0.33 -0.11 -0.24 0.00 -0.10 0.05 -0.20 0.04 0.10 11 6 -0.07 0.06 0.00 -0.09 -0.08 0.23 0.06 -0.07 0.06 12 1 -0.13 0.29 0.00 -0.10 -0.11 0.32 0.07 -0.29 0.20 13 1 -0.17 -0.05 -0.05 0.03 -0.06 0.20 0.25 0.09 0.10 14 6 -0.07 -0.04 0.05 0.09 -0.23 -0.09 0.06 0.09 -0.01 15 1 -0.17 -0.01 -0.07 -0.02 -0.20 -0.07 0.25 0.03 0.13 16 1 -0.12 -0.19 0.23 0.11 -0.32 -0.11 0.06 0.33 -0.10 7 8 9 AU AG AG Frequencies -- 489.1151 515.9884 781.1050 Red. masses -- 1.5410 2.7698 1.3915 Frc consts -- 0.2172 0.4345 0.5002 IR Inten -- 1.4071 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.09 -0.04 0.10 0.22 0.08 -0.04 -0.08 2 1 0.18 -0.15 -0.32 -0.26 0.23 0.48 -0.28 0.17 0.37 3 6 -0.02 0.08 0.01 0.08 -0.06 0.01 0.02 0.03 -0.01 4 1 -0.07 0.31 0.06 0.09 -0.14 0.02 0.06 -0.12 -0.07 5 1 0.22 0.00 0.06 -0.02 -0.02 -0.06 -0.22 0.11 0.19 6 6 -0.02 -0.04 0.07 0.08 0.05 -0.04 0.02 -0.03 0.02 7 1 0.22 0.05 0.04 -0.02 -0.03 -0.05 -0.22 0.08 0.21 8 1 -0.06 -0.15 0.28 0.09 0.11 -0.10 0.06 0.02 -0.14 9 6 0.00 -0.05 -0.09 0.04 -0.10 -0.22 -0.08 0.04 0.08 10 1 0.18 -0.15 -0.32 0.26 -0.23 -0.48 0.28 -0.17 -0.37 11 6 -0.02 -0.04 0.07 -0.08 -0.05 0.04 -0.02 0.03 -0.02 12 1 -0.06 -0.15 0.28 -0.09 -0.11 0.10 -0.06 -0.02 0.14 13 1 0.22 0.05 0.04 0.02 0.03 0.05 0.22 -0.08 -0.21 14 6 -0.02 0.08 0.01 -0.08 0.06 -0.01 -0.02 -0.03 0.01 15 1 0.22 0.00 0.06 0.02 0.02 0.06 0.22 -0.11 -0.19 16 1 -0.07 0.31 0.06 -0.09 0.14 -0.02 -0.06 0.12 0.07 10 11 12 AU AG AU Frequencies -- 791.1485 829.2104 884.3488 Red. masses -- 1.7379 1.1714 1.1208 Frc consts -- 0.6409 0.4745 0.5164 IR Inten -- 169.2326 0.0000 30.0934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.14 0.00 -0.02 0.01 0.00 0.04 -0.02 2 1 0.29 -0.14 -0.31 0.00 0.07 -0.03 0.00 0.15 -0.07 3 6 0.01 -0.05 -0.03 -0.04 -0.04 -0.02 -0.02 -0.04 0.01 4 1 -0.05 0.08 0.08 -0.14 0.29 0.14 0.03 0.07 -0.14 5 1 0.19 -0.10 -0.27 0.31 -0.15 -0.05 0.32 -0.14 -0.30 6 6 0.01 0.01 -0.05 0.04 -0.01 0.04 0.02 -0.03 0.02 7 1 0.19 -0.15 -0.25 -0.30 -0.06 0.16 -0.32 0.13 0.30 8 1 -0.05 0.01 0.11 0.13 0.08 -0.32 -0.04 0.15 0.03 9 6 -0.07 0.06 0.14 0.00 0.02 -0.01 0.00 0.04 -0.02 10 1 0.29 -0.14 -0.31 0.00 -0.07 0.03 0.00 0.15 -0.07 11 6 0.01 0.01 -0.05 -0.04 0.01 -0.04 0.02 -0.03 0.02 12 1 -0.05 0.01 0.11 -0.13 -0.08 0.32 -0.04 0.15 0.03 13 1 0.19 -0.15 -0.25 0.30 0.06 -0.16 -0.32 0.13 0.30 14 6 0.01 -0.05 -0.03 0.04 0.04 0.02 -0.02 -0.04 0.01 15 1 0.19 -0.10 -0.27 -0.31 0.15 0.05 0.32 -0.14 -0.30 16 1 -0.05 0.08 0.08 0.14 -0.29 -0.14 0.03 0.07 -0.14 13 14 15 AU AG AU Frequencies -- 941.0263 988.7782 989.7161 Red. masses -- 1.2559 1.6947 1.1751 Frc consts -- 0.6552 0.9762 0.6782 IR Inten -- 1.0995 0.0000 18.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.04 0.08 0.05 -0.01 -0.01 2 1 0.00 0.17 -0.08 0.24 -0.12 -0.25 -0.24 0.16 0.35 3 6 -0.07 -0.02 -0.02 0.03 0.08 -0.06 -0.02 -0.04 0.00 4 1 -0.13 0.33 0.03 -0.02 -0.06 0.09 -0.11 0.16 0.17 5 1 0.11 -0.07 0.28 -0.33 0.20 0.09 0.23 -0.12 -0.10 6 6 0.07 0.01 0.03 0.03 -0.10 0.03 -0.03 0.03 -0.03 7 1 -0.10 -0.27 -0.12 -0.32 -0.06 0.22 0.23 0.00 -0.16 8 1 0.12 0.19 -0.28 -0.02 0.11 0.01 -0.11 0.03 0.24 9 6 0.00 -0.02 0.01 0.03 -0.04 -0.08 0.05 -0.01 -0.01 10 1 0.00 0.17 -0.08 -0.24 0.12 0.25 -0.24 0.16 0.35 11 6 0.07 0.01 0.03 -0.03 0.10 -0.03 -0.03 0.03 -0.03 12 1 0.12 0.19 -0.28 0.02 -0.11 -0.01 -0.11 0.03 0.24 13 1 -0.10 -0.27 -0.12 0.32 0.06 -0.22 0.23 0.00 -0.16 14 6 -0.07 -0.02 -0.02 -0.03 -0.08 0.06 -0.02 -0.04 0.00 15 1 0.11 -0.07 0.28 0.33 -0.20 -0.09 0.23 -0.12 -0.10 16 1 -0.13 0.33 0.03 0.02 0.06 -0.09 -0.11 0.16 0.17 16 17 18 AG AU AG Frequencies -- 1001.7377 1036.4835 1053.7755 Red. masses -- 1.0379 1.6623 1.2756 Frc consts -- 0.6136 1.0521 0.8346 IR Inten -- 0.0000 0.2627 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.03 0.00 0.00 2 1 0.00 -0.25 0.12 0.04 -0.06 -0.14 0.03 -0.04 -0.09 3 6 0.02 0.02 0.01 0.02 -0.11 0.03 0.01 -0.07 0.01 4 1 -0.08 -0.12 0.30 0.00 0.06 0.05 -0.06 0.09 0.16 5 1 -0.01 0.03 -0.31 0.04 -0.12 0.45 -0.04 -0.06 0.45 6 6 -0.02 0.00 -0.02 0.02 0.09 -0.07 0.01 0.06 -0.05 7 1 0.01 0.26 0.18 0.03 0.43 0.18 -0.05 0.38 0.23 8 1 0.09 -0.31 -0.10 0.00 0.00 0.08 -0.06 0.07 0.17 9 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.03 0.00 0.00 10 1 0.00 0.25 -0.12 0.04 -0.06 -0.14 -0.03 0.04 0.09 11 6 0.02 0.00 0.02 0.02 0.09 -0.07 -0.01 -0.06 0.05 12 1 -0.09 0.31 0.10 0.00 0.00 0.08 0.06 -0.07 -0.17 13 1 -0.01 -0.26 -0.18 0.03 0.43 0.18 0.05 -0.38 -0.23 14 6 -0.02 -0.02 -0.01 0.02 -0.11 0.03 -0.01 0.07 -0.01 15 1 0.01 -0.03 0.31 0.04 -0.12 0.45 0.04 0.06 -0.45 16 1 0.08 0.12 -0.30 0.00 0.06 0.05 0.06 -0.09 -0.16 19 20 21 AU AG AG Frequencies -- 1056.5957 1127.8246 1127.9938 Red. masses -- 1.0479 1.2290 1.2091 Frc consts -- 0.6893 0.9211 0.9064 IR Inten -- 1.5355 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.04 -0.01 -0.01 2 1 0.00 0.14 -0.07 -0.02 0.05 0.03 0.12 -0.09 -0.22 3 6 0.03 -0.01 0.00 -0.04 0.01 0.05 0.03 -0.01 0.06 4 1 0.19 -0.05 -0.39 0.08 -0.04 -0.23 0.24 -0.20 -0.39 5 1 -0.03 0.00 0.22 0.17 -0.06 -0.33 0.02 -0.02 0.02 6 6 -0.03 -0.01 0.01 0.03 -0.05 -0.05 0.04 0.04 0.01 7 1 0.03 -0.17 -0.14 -0.16 0.19 0.23 -0.04 0.11 0.10 8 1 -0.19 0.27 0.28 -0.16 0.21 0.32 0.19 -0.11 -0.31 9 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.04 0.01 0.01 10 1 0.00 0.14 -0.07 0.02 -0.05 -0.03 -0.12 0.09 0.22 11 6 -0.03 -0.01 0.01 -0.03 0.05 0.05 -0.04 -0.04 -0.01 12 1 -0.19 0.27 0.28 0.16 -0.21 -0.32 -0.19 0.11 0.31 13 1 0.03 -0.17 -0.14 0.16 -0.19 -0.23 0.04 -0.11 -0.10 14 6 0.03 -0.01 0.00 0.04 -0.01 -0.05 -0.03 0.01 -0.06 15 1 -0.03 0.00 0.22 -0.17 0.06 0.33 -0.02 0.02 -0.02 16 1 0.19 -0.05 -0.39 -0.08 0.04 0.23 -0.24 0.20 0.39 22 23 24 AU AU AG Frequencies -- 1160.1528 1259.4579 1271.7581 Red. masses -- 1.3764 1.4141 1.8630 Frc consts -- 1.0915 1.3215 1.7753 IR Inten -- 0.5251 1.4989 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.08 -0.04 -0.12 -0.05 -0.10 2 1 -0.02 0.01 0.03 -0.01 0.49 -0.23 -0.15 -0.03 -0.06 3 6 0.04 0.03 -0.07 0.05 -0.03 0.03 0.07 0.01 0.05 4 1 -0.15 0.06 0.39 -0.02 -0.12 0.25 -0.02 -0.26 0.35 5 1 -0.19 0.11 0.10 0.01 -0.03 0.12 0.00 0.02 -0.15 6 6 0.04 -0.07 -0.03 -0.05 -0.05 0.01 0.07 0.03 0.03 7 1 -0.19 0.01 0.15 -0.01 -0.11 -0.05 0.00 -0.13 -0.08 8 1 -0.16 0.26 0.29 0.03 -0.27 -0.07 -0.03 0.44 0.01 9 6 -0.02 0.01 0.02 0.00 0.08 -0.04 0.12 0.05 0.10 10 1 -0.02 0.01 0.03 -0.01 0.49 -0.23 0.15 0.03 0.06 11 6 0.04 -0.07 -0.03 -0.05 -0.05 0.01 -0.07 -0.03 -0.03 12 1 -0.16 0.26 0.29 0.03 -0.27 -0.07 0.03 -0.44 -0.01 13 1 -0.19 0.01 0.15 -0.01 -0.11 -0.05 0.00 0.13 0.08 14 6 0.04 0.03 -0.07 0.05 -0.03 0.03 -0.07 -0.01 -0.05 15 1 -0.19 0.11 0.10 0.01 -0.03 0.12 0.00 -0.02 0.15 16 1 -0.15 0.06 0.39 -0.02 -0.12 0.25 0.02 0.26 -0.35 25 26 27 AG AU AU Frequencies -- 1296.6930 1301.6158 1439.4468 Red. masses -- 1.2910 2.0179 1.4153 Frc consts -- 1.2789 2.0143 1.7278 IR Inten -- 0.0000 1.6733 0.5675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 0.12 0.05 0.10 0.00 0.12 -0.06 2 1 0.01 -0.55 0.27 0.15 0.04 0.08 0.01 -0.41 0.20 3 6 -0.04 0.02 -0.05 -0.06 0.00 -0.08 -0.02 -0.02 -0.01 4 1 -0.02 0.14 -0.17 -0.03 0.30 -0.26 -0.01 -0.17 0.04 5 1 -0.06 0.03 0.03 -0.09 0.03 0.21 0.21 -0.11 0.23 6 6 0.04 0.05 0.02 -0.06 -0.06 -0.05 0.02 0.00 0.03 7 1 0.06 0.00 -0.04 -0.10 0.15 0.16 -0.20 -0.25 -0.06 8 1 0.01 0.22 0.00 -0.02 -0.39 0.08 0.02 -0.14 0.10 9 6 0.00 0.05 -0.02 0.12 0.05 0.10 0.00 0.12 -0.06 10 1 -0.01 0.55 -0.27 0.15 0.04 0.08 0.01 -0.41 0.20 11 6 -0.04 -0.05 -0.02 -0.06 -0.06 -0.05 0.02 0.00 0.03 12 1 -0.01 -0.22 0.00 -0.02 -0.39 0.08 0.02 -0.14 0.10 13 1 -0.06 0.00 0.04 -0.10 0.15 0.16 -0.20 -0.25 -0.06 14 6 0.04 -0.02 0.05 -0.06 0.00 -0.08 -0.02 -0.02 -0.01 15 1 0.06 -0.03 -0.03 -0.09 0.03 0.21 0.21 -0.11 0.23 16 1 0.02 -0.14 0.17 -0.03 0.30 -0.26 -0.01 -0.17 0.04 28 29 30 AG AU AG Frequencies -- 1472.9321 1549.8964 1550.8431 Red. masses -- 1.2322 1.2580 1.2351 Frc consts -- 1.5750 1.7805 1.7501 IR Inten -- 0.0000 7.3439 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 2 1 0.00 0.23 -0.11 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 3 6 0.03 0.00 0.00 0.03 -0.05 0.05 0.03 -0.04 0.04 4 1 -0.02 0.28 -0.02 0.02 0.34 -0.05 0.02 0.33 -0.05 5 1 -0.28 0.11 -0.20 -0.30 0.07 -0.20 -0.31 0.07 -0.18 6 6 -0.02 0.00 0.00 0.03 0.06 -0.01 0.03 0.06 -0.01 7 1 0.28 0.23 0.04 -0.29 -0.20 -0.07 -0.31 -0.19 -0.05 8 1 0.01 0.19 -0.21 0.03 -0.24 0.22 0.03 -0.24 0.22 9 6 0.00 0.09 -0.04 -0.01 -0.01 -0.03 0.01 0.01 0.03 10 1 0.00 -0.23 0.11 -0.03 -0.01 -0.01 0.03 0.01 0.02 11 6 0.02 0.00 0.00 0.03 0.06 -0.01 -0.03 -0.06 0.01 12 1 -0.01 -0.19 0.21 0.03 -0.24 0.22 -0.03 0.24 -0.22 13 1 -0.28 -0.23 -0.04 -0.29 -0.20 -0.07 0.31 0.19 0.05 14 6 -0.03 0.00 0.00 0.03 -0.05 0.05 -0.03 0.04 -0.04 15 1 0.28 -0.11 0.20 -0.30 0.07 -0.20 0.31 -0.07 0.18 16 1 0.02 -0.28 0.02 0.02 0.34 -0.05 -0.02 -0.33 0.05 31 32 33 AU AG AG Frequencies -- 1556.4110 1609.0323 3127.1614 Red. masses -- 1.6017 2.8978 1.0584 Frc consts -- 2.2861 4.4202 6.0983 IR Inten -- 0.0036 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.05 0.00 -0.20 0.10 0.00 0.00 0.00 2 1 0.00 -0.19 0.09 0.00 0.29 -0.14 0.00 0.00 0.00 3 6 0.03 -0.07 0.04 -0.03 0.10 -0.09 -0.02 0.03 -0.01 4 1 0.01 0.35 -0.04 -0.05 -0.31 0.09 0.32 0.05 0.13 5 1 -0.28 0.03 -0.08 0.20 0.03 0.08 -0.12 -0.34 0.00 6 6 -0.03 -0.07 0.03 0.02 0.13 -0.02 0.02 0.03 -0.01 7 1 0.29 0.10 0.03 -0.20 -0.05 -0.07 0.13 -0.20 0.26 8 1 -0.02 0.26 -0.25 0.06 -0.26 0.19 -0.31 -0.08 -0.11 9 6 0.00 0.10 -0.05 0.00 0.20 -0.10 0.00 0.00 0.00 10 1 0.00 -0.19 0.09 0.00 -0.29 0.14 0.00 0.00 0.00 11 6 -0.03 -0.07 0.03 -0.02 -0.13 0.02 -0.02 -0.03 0.01 12 1 -0.02 0.26 -0.25 -0.06 0.26 -0.19 0.31 0.08 0.11 13 1 0.29 0.10 0.03 0.20 0.05 0.07 -0.13 0.20 -0.26 14 6 0.03 -0.07 0.04 0.03 -0.10 0.09 0.02 -0.03 0.01 15 1 -0.28 0.03 -0.08 -0.20 -0.03 -0.08 0.12 0.34 0.00 16 1 0.01 0.35 -0.04 0.05 0.31 -0.09 -0.32 -0.05 -0.13 34 35 36 AU AU AG Frequencies -- 3128.1029 3131.4071 3131.8604 Red. masses -- 1.0587 1.0573 1.0604 Frc consts -- 6.1035 6.1087 6.1280 IR Inten -- 25.2749 53.1479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 1 -0.18 -0.06 -0.11 0.01 0.00 0.00 0.25 0.08 0.16 3 6 0.01 -0.03 0.01 0.02 -0.02 0.01 -0.01 0.02 -0.01 4 1 -0.28 -0.04 -0.11 -0.32 -0.05 -0.13 0.26 0.04 0.11 5 1 0.12 0.36 0.00 0.11 0.32 0.01 -0.11 -0.33 0.00 6 6 0.01 0.02 -0.01 -0.02 -0.03 0.01 -0.01 -0.02 0.01 7 1 0.13 -0.21 0.27 -0.13 0.20 -0.27 -0.12 0.20 -0.26 8 1 -0.27 -0.07 -0.09 0.33 0.08 0.12 0.26 0.07 0.10 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 1 -0.18 -0.06 -0.11 0.01 0.00 0.00 -0.25 -0.08 -0.16 11 6 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 12 1 -0.27 -0.07 -0.09 0.33 0.08 0.12 -0.26 -0.07 -0.10 13 1 0.13 -0.21 0.27 -0.13 0.20 -0.27 0.12 -0.20 0.26 14 6 0.01 -0.03 0.01 0.02 -0.02 0.01 0.01 -0.02 0.01 15 1 0.12 0.36 0.00 0.11 0.32 0.01 0.11 0.33 0.00 16 1 -0.28 -0.04 -0.11 -0.32 -0.05 -0.13 -0.26 -0.04 -0.11 37 38 39 AU AG AU Frequencies -- 3142.8108 3144.0751 3195.4770 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3341 6.3242 6.7068 IR Inten -- 21.8502 0.0000 11.1069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 0.04 0.01 0.03 0.00 0.00 0.00 2 1 0.52 0.17 0.34 -0.50 -0.16 -0.32 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.02 0.01 -0.01 0.04 0.03 0.01 4 1 -0.17 -0.02 -0.07 0.21 0.03 0.08 -0.32 -0.04 -0.13 5 1 0.01 0.04 0.00 -0.03 -0.08 0.00 -0.11 -0.34 0.00 6 6 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.04 0.01 -0.03 7 1 0.02 -0.03 0.03 -0.03 0.05 -0.07 0.11 -0.21 0.26 8 1 -0.18 -0.05 -0.06 0.21 0.06 0.07 0.32 0.09 0.11 9 6 -0.04 -0.02 -0.03 -0.04 -0.01 -0.03 0.00 0.00 0.00 10 1 0.52 0.17 0.34 0.50 0.16 0.32 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.04 0.01 -0.03 12 1 -0.18 -0.05 -0.06 -0.21 -0.06 -0.07 0.32 0.09 0.11 13 1 0.02 -0.03 0.03 0.03 -0.05 0.07 0.11 -0.21 0.26 14 6 0.01 0.00 0.01 0.02 -0.01 0.01 0.04 0.03 0.01 15 1 0.01 0.04 0.00 0.03 0.08 0.00 -0.11 -0.34 0.00 16 1 -0.17 -0.02 -0.07 -0.21 -0.03 -0.08 -0.32 -0.04 -0.13 40 41 42 AG AG AU Frequencies -- 3198.7739 3199.6677 3201.8524 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7187 6.7166 IR Inten -- 0.0000 0.0000 62.1876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.13 0.04 0.08 0.00 0.00 0.00 -0.14 -0.04 -0.09 3 6 -0.04 -0.03 -0.01 -0.04 -0.03 -0.01 0.04 0.03 0.01 4 1 0.32 0.04 0.13 0.33 0.04 0.13 -0.32 -0.04 -0.13 5 1 0.11 0.34 0.00 0.10 0.32 0.00 -0.10 -0.31 0.00 6 6 -0.04 0.01 -0.03 0.04 -0.01 0.03 0.04 -0.01 0.03 7 1 0.11 -0.20 0.25 -0.11 0.21 -0.26 -0.11 0.20 -0.24 8 1 0.31 0.08 0.10 -0.34 -0.09 -0.11 -0.33 -0.09 -0.11 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.13 -0.04 -0.08 0.00 0.00 0.00 -0.14 -0.04 -0.09 11 6 0.04 -0.01 0.03 -0.04 0.01 -0.03 0.04 -0.01 0.03 12 1 -0.31 -0.08 -0.10 0.34 0.09 0.11 -0.33 -0.09 -0.11 13 1 -0.11 0.20 -0.25 0.11 -0.21 0.26 -0.11 0.20 -0.24 14 6 0.04 0.03 0.01 0.04 0.03 0.01 0.04 0.03 0.01 15 1 -0.11 -0.34 0.00 -0.10 -0.32 0.00 -0.10 -0.31 0.00 16 1 -0.32 -0.04 -0.13 -0.33 -0.04 -0.13 -0.32 -0.04 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.71650 443.01754 733.60530 X -0.26127 -0.01458 0.96516 Y 0.41335 0.90188 0.12552 Z 0.87229 -0.43174 0.22961 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19551 0.11807 Rotational constants (GHZ): 4.51505 4.07375 2.46010 1 imaginary frequencies ignored. Zero-point vibrational energy 372893.1 (Joules/Mol) 89.12358 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.57 377.18 536.00 558.13 632.44 (Kelvin) 703.73 742.39 1123.83 1138.28 1193.05 1272.38 1353.93 1422.63 1423.98 1441.28 1491.27 1516.15 1520.20 1622.69 1622.93 1669.20 1812.08 1829.77 1865.65 1872.73 2071.04 2119.22 2229.95 2231.31 2239.33 2315.04 4499.28 4500.64 4505.39 4506.04 4521.80 4523.62 4597.57 4602.32 4603.60 4606.75 Zero-point correction= 0.142027 (Hartree/Particle) Thermal correction to Energy= 0.147955 Thermal correction to Enthalpy= 0.148899 Thermal correction to Gibbs Free Energy= 0.113136 Sum of electronic and zero-point Energies= -234.414901 Sum of electronic and thermal Energies= -234.408973 Sum of electronic and thermal Enthalpies= -234.408029 Sum of electronic and thermal Free Energies= -234.443792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.843 23.288 75.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.066 17.326 9.775 Vibration 1 0.636 1.845 2.167 Vibration 2 0.669 1.742 1.647 Vibration 3 0.744 1.529 1.069 Vibration 4 0.756 1.496 1.008 Vibration 5 0.800 1.384 0.828 Vibration 6 0.845 1.274 0.686 Vibration 7 0.871 1.215 0.619 Q Log10(Q) Ln(Q) Total Bot 0.914433D-52 -52.038848 -119.823876 Total V=0 0.194586D+14 13.289113 30.599313 Vib (Bot) 0.242488D-64 -64.615310 -148.782249 Vib (Bot) 1 0.101667D+01 0.007179 0.016529 Vib (Bot) 2 0.740126D+00 -0.130694 -0.300935 Vib (Bot) 3 0.487848D+00 -0.311716 -0.717752 Vib (Bot) 4 0.463489D+00 -0.333961 -0.768974 Vib (Bot) 5 0.393411D+00 -0.405154 -0.932901 Vib (Bot) 6 0.339253D+00 -0.469476 -1.081008 Vib (Bot) 7 0.313974D+00 -0.503107 -1.158446 Vib (V=0) 0.516002D+01 0.712651 1.640940 Vib (V=0) 1 0.163297D+01 0.212977 0.490398 Vib (V=0) 2 0.139319D+01 0.144010 0.331595 Vib (V=0) 3 0.119857D+01 0.078662 0.181126 Vib (V=0) 4 0.118178D+01 0.072536 0.167020 Vib (V=0) 5 0.113622D+01 0.055461 0.127704 Vib (V=0) 6 0.110423D+01 0.043059 0.099148 Vib (V=0) 7 0.109041D+01 0.037588 0.086550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129022D+06 5.110664 11.767739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024477 0.000004856 -0.000022568 2 1 0.000001280 -0.000008989 0.000004759 3 6 0.000005038 0.000046361 -0.000024607 4 1 -0.000016138 -0.000030831 0.000013466 5 1 0.000027480 -0.000010339 0.000002586 6 6 -0.000040433 0.000003768 -0.000026904 7 1 0.000016729 -0.000007900 -0.000012224 8 1 0.000029377 -0.000004940 0.000016262 9 6 0.000024477 -0.000004856 0.000022568 10 1 -0.000001280 0.000008989 -0.000004759 11 6 0.000040433 -0.000003768 0.000026904 12 1 -0.000029377 0.000004940 -0.000016262 13 1 -0.000016729 0.000007900 0.000012224 14 6 -0.000005038 -0.000046361 0.000024607 15 1 -0.000027480 0.000010339 -0.000002586 16 1 0.000016138 0.000030831 -0.000013466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046361 RMS 0.000020711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031189 RMS 0.000011008 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04653 0.00573 0.00783 0.01078 0.01140 Eigenvalues --- 0.01567 0.01731 0.01810 0.02049 0.02514 Eigenvalues --- 0.02551 0.02904 0.03385 0.03602 0.03825 Eigenvalues --- 0.04648 0.05493 0.06667 0.07166 0.08091 Eigenvalues --- 0.08792 0.08823 0.08880 0.09549 0.11436 Eigenvalues --- 0.12136 0.12486 0.18530 0.26319 0.28724 Eigenvalues --- 0.29235 0.34447 0.34600 0.34983 0.35282 Eigenvalues --- 0.35362 0.35464 0.35477 0.37118 0.39462 Eigenvalues --- 0.44904 0.47049 Eigenvectors required to have negative eigenvalues: R6 R7 R12 R11 A9 1 0.24881 0.24864 -0.24084 -0.24070 0.19397 A25 D40 D13 D19 D43 1 0.19391 -0.18101 -0.18097 -0.17075 -0.17071 Angle between quadratic step and forces= 52.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021813 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.94D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R2 2.66018 0.00001 0.00000 -0.00004 -0.00004 2.66014 R3 2.66021 0.00000 0.00000 -0.00005 -0.00005 2.66016 R4 2.05720 0.00000 0.00000 -0.00004 -0.00004 2.05716 R5 2.05962 0.00000 0.00000 0.00001 0.00001 2.05963 R6 4.48326 0.00002 0.00000 0.00043 0.00043 4.48370 R7 4.48320 0.00000 0.00000 0.00030 0.00030 4.48349 R8 5.89651 0.00000 0.00000 0.00012 0.00012 5.89663 R9 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R10 2.05710 0.00003 0.00000 0.00008 0.00008 2.05718 R11 4.48320 0.00000 0.00000 0.00030 0.00030 4.48349 R12 4.48326 0.00002 0.00000 0.00043 0.00043 4.48370 R13 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R14 2.66021 0.00000 0.00000 -0.00005 -0.00005 2.66016 R15 2.66018 0.00001 0.00000 -0.00004 -0.00004 2.66014 R16 2.05710 0.00003 0.00000 0.00008 0.00008 2.05718 R17 2.05965 0.00000 0.00000 -0.00001 -0.00001 2.05964 R18 2.05962 0.00000 0.00000 0.00001 0.00001 2.05963 R19 2.05720 0.00000 0.00000 -0.00004 -0.00004 2.05716 A1 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 A2 2.05298 0.00002 0.00000 0.00020 0.00020 2.05318 A3 2.09306 -0.00002 0.00000 -0.00006 -0.00006 2.09300 A4 2.05846 0.00003 0.00000 0.00028 0.00028 2.05874 A5 2.06354 0.00000 0.00000 0.00011 0.00011 2.06364 A6 1.61137 0.00000 0.00000 -0.00021 -0.00021 1.61116 A7 1.96324 -0.00003 0.00000 -0.00030 -0.00030 1.96294 A8 1.51466 0.00001 0.00000 0.00033 0.00033 1.51499 A9 0.96305 0.00002 0.00000 0.00024 0.00024 0.96329 A10 2.06350 0.00000 0.00000 0.00014 0.00014 2.06363 A11 2.05895 0.00000 0.00000 -0.00018 -0.00018 2.05877 A12 1.61117 0.00001 0.00000 -0.00010 -0.00010 1.61108 A13 1.96284 0.00000 0.00000 0.00007 0.00007 1.96291 A14 1.51463 0.00001 0.00000 0.00031 0.00031 1.51494 A15 2.17234 -0.00002 0.00000 -0.00018 -0.00018 2.17216 A16 0.96301 0.00001 0.00000 0.00019 0.00019 0.96320 A17 2.05298 0.00002 0.00000 0.00020 0.00020 2.05318 A18 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 A19 2.09306 -0.00002 0.00000 -0.00006 -0.00006 2.09300 A20 1.61117 0.00001 0.00000 -0.00010 -0.00010 1.61108 A21 1.51463 0.00001 0.00000 0.00031 0.00031 1.51494 A22 2.05895 0.00000 0.00000 -0.00018 -0.00018 2.05877 A23 2.06350 0.00000 0.00000 0.00014 0.00014 2.06363 A24 1.96284 -0.00001 0.00000 0.00007 0.00007 1.96291 A25 0.96301 0.00002 0.00000 0.00019 0.00019 0.96320 A26 1.61137 0.00000 0.00000 -0.00021 -0.00021 1.61116 A27 1.51466 0.00002 0.00000 0.00033 0.00033 1.51499 A28 2.17223 -0.00001 0.00000 -0.00021 -0.00021 2.17202 A29 2.06354 0.00000 0.00000 0.00011 0.00011 2.06364 A30 2.05846 0.00002 0.00000 0.00028 0.00028 2.05874 A31 1.96324 -0.00002 0.00000 -0.00030 -0.00030 1.96294 A32 0.96305 0.00002 0.00000 0.00024 0.00024 0.96329 D1 2.85466 0.00000 0.00000 0.00004 0.00004 2.85469 D2 0.39533 0.00001 0.00000 0.00003 0.00003 0.39536 D3 -1.13352 -0.00001 0.00000 -0.00023 -0.00023 -1.13375 D4 -0.72540 0.00000 0.00000 0.00040 0.00040 -0.72500 D5 3.09846 0.00001 0.00000 0.00040 0.00040 3.09885 D6 1.56961 0.00000 0.00000 0.00014 0.00014 1.56974 D7 -0.39507 -0.00001 0.00000 -0.00016 -0.00016 -0.39523 D8 -2.85430 -0.00001 0.00000 -0.00024 -0.00024 -2.85454 D9 1.13363 0.00001 0.00000 0.00014 0.00014 1.13378 D10 -3.09825 -0.00001 0.00000 -0.00048 -0.00048 -3.09873 D11 0.72570 -0.00001 0.00000 -0.00055 -0.00055 0.72514 D12 -1.56955 0.00001 0.00000 -0.00017 -0.00017 -1.56972 D13 1.92053 0.00001 0.00000 -0.00008 -0.00008 1.92045 D14 -1.86613 0.00000 0.00000 0.00007 0.00007 -1.86607 D15 -2.02762 -0.00001 0.00000 -0.00038 -0.00038 -2.02800 D16 2.19333 -0.00001 0.00000 -0.00050 -0.00050 2.19283 D17 -2.02813 0.00001 0.00000 0.00011 0.00011 -2.02802 D18 2.19285 0.00001 0.00000 -0.00003 -0.00003 2.19281 D19 -1.92079 0.00000 0.00000 0.00033 0.00033 -1.92046 D20 1.86584 0.00001 0.00000 0.00023 0.00023 1.86607 D21 0.08336 0.00000 0.00000 -0.00015 -0.00015 0.08322 D22 2.02813 0.00000 0.00000 -0.00011 -0.00011 2.02802 D23 -2.19285 0.00000 0.00000 0.00003 0.00003 -2.19281 D24 -0.18247 0.00000 0.00000 0.00031 0.00031 -0.18216 D25 2.02762 0.00002 0.00000 0.00038 0.00038 2.02800 D26 -2.19333 0.00002 0.00000 0.00050 0.00050 -2.19283 D27 -0.18245 0.00000 0.00000 0.00031 0.00031 -0.18214 D28 -1.13363 -0.00001 0.00000 -0.00014 -0.00014 -1.13378 D29 2.85430 0.00001 0.00000 0.00024 0.00024 2.85454 D30 0.39507 0.00001 0.00000 0.00016 0.00016 0.39523 D31 1.56955 -0.00001 0.00000 0.00017 0.00017 1.56972 D32 -0.72570 0.00001 0.00000 0.00055 0.00055 -0.72514 D33 3.09825 0.00001 0.00000 0.00048 0.00048 3.09873 D34 1.13352 0.00001 0.00000 0.00023 0.00023 1.13375 D35 -0.39533 -0.00001 0.00000 -0.00003 -0.00003 -0.39536 D36 -2.85466 0.00001 0.00000 -0.00004 -0.00004 -2.85469 D37 -1.56961 0.00000 0.00000 -0.00014 -0.00014 -1.56974 D38 -3.09846 -0.00001 0.00000 -0.00040 -0.00040 -3.09885 D39 0.72540 0.00000 0.00000 -0.00040 -0.00040 0.72500 D40 1.92079 0.00000 0.00000 -0.00033 -0.00033 1.92046 D41 -1.86584 0.00000 0.00000 -0.00023 -0.00023 -1.86607 D42 0.08335 0.00000 0.00000 -0.00015 -0.00015 0.08320 D43 -1.92053 -0.00001 0.00000 0.00008 0.00008 -1.92045 D44 1.86613 0.00000 0.00000 -0.00007 -0.00007 1.86607 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-7.655614D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,12) 2.3724 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3724 -DE/DX = 0.0 ! ! R8 R(4,12) 3.1203 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3724 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3724 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4077 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6411 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6272 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9237 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9412 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2319 -DE/DX = 0.0 ! ! A6 A(1,3,12) 92.325 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4856 -DE/DX = 0.0 ! ! A8 A(5,3,12) 86.7837 -DE/DX = 0.0 ! ! A9 A(3,4,11) 55.1787 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2297 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9689 -DE/DX = 0.0 ! ! A12 A(1,6,16) 92.3133 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4624 -DE/DX = 0.0 ! ! A14 A(7,6,16) 86.7817 -DE/DX = 0.0 ! ! A15 A(8,6,16) 124.4658 -DE/DX = 0.0 ! ! A16 A(6,8,14) 55.1767 -DE/DX = 0.0 ! ! A17 A(10,9,11) 117.6272 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.6411 -DE/DX = 0.0 ! ! A19 A(11,9,14) 119.9237 -DE/DX = 0.0 ! ! A20 A(4,11,9) 92.3133 -DE/DX = 0.0 ! ! A21 A(4,11,13) 86.7817 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9689 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2297 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4624 -DE/DX = 0.0 ! ! A25 A(3,12,11) 55.1767 -DE/DX = 0.0 ! ! A26 A(8,14,9) 92.325 -DE/DX = 0.0 ! ! A27 A(8,14,15) 86.7837 -DE/DX = 0.0 ! ! A28 A(8,14,16) 124.4595 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.2319 -DE/DX = 0.0 ! ! A30 A(9,14,16) 117.9412 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.4856 -DE/DX = 0.0 ! ! A32 A(6,16,14) 55.1787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5597 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.6508 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -64.9459 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.5626 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.5285 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 89.9318 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6357 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.5395 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 64.9524 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5168 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.5794 -DE/DX = 0.0 ! ! D12 D(3,1,6,16) -89.9287 -DE/DX = 0.0 ! ! D13 D(1,3,4,11) 110.0382 -DE/DX = 0.0 ! ! D14 D(5,3,4,11) -106.9216 -DE/DX = 0.0 ! ! D15 D(1,3,12,11) -116.1738 -DE/DX = 0.0 ! ! D16 D(5,3,12,11) 125.6687 -DE/DX = 0.0 ! ! D17 D(3,4,11,9) -116.2035 -DE/DX = 0.0 ! ! D18 D(3,4,11,13) 125.6408 -DE/DX = 0.0 ! ! D19 D(1,6,8,14) -110.0534 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) 106.9049 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) 4.7763 -DE/DX = 0.0 ! ! D22 D(1,6,16,14) 116.2035 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) -125.6408 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) -10.4546 -DE/DX = 0.0 ! ! D25 D(6,8,14,9) 116.1738 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) -125.6687 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) -10.4539 -DE/DX = 0.0 ! ! D28 D(10,9,11,4) -64.9524 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 163.5395 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 22.6357 -DE/DX = 0.0 ! ! D31 D(14,9,11,4) 89.9287 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -41.5794 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 177.5168 -DE/DX = 0.0 ! ! D34 D(10,9,14,8) 64.9459 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) -22.6508 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) -163.5597 -DE/DX = 0.0 ! ! D37 D(11,9,14,8) -89.9318 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) -177.5285 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) 41.5626 -DE/DX = 0.0 ! ! D40 D(9,11,12,3) 110.0534 -DE/DX = 0.0 ! ! D41 D(13,11,12,3) -106.9049 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) 4.7756 -DE/DX = 0.0 ! ! D43 D(9,14,16,6) -110.0382 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) 106.9216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H10|JC6613|20-Oc t-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.1029657363,-0.6251739237,-1.309 7972372|H,-0.7855368769,-0.909666812,-1.8744948521|C,0.4991356685,-1.4 62710321,-0.2499762235|H,1.5100873299,-1.3508473896,0.1380499494|H,0.1 704082357,-2.5017715761,-0.2634211971|C,0.4634997713,0.7355725674,-1.3 019654209|H,0.1074900972,1.3679153217,-2.1151833682|H,1.4720057654,0.9 946944732,-0.9845432127|C,-0.1029657363,0.6251739237,1.3097972372|H,0. 7855368769,0.909666812,1.8744948521|C,-0.4634997713,-0.7355725674,1.30 19654209|H,-1.4720057654,-0.9946944732,0.9845432127|H,-0.1074900972,-1 .3679153217,2.1151833682|C,-0.4991356685,1.462710321,0.2499762235|H,-0 .1704082357,2.5017715761,0.2634211971|H,-1.5100873299,1.3508473896,-0. 1380499494||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569282|RMSD=2 .298e-009|RMSF=2.071e-005|ZeroPoint=0.1420275|Thermal=0.1479551|Dipole =0.,0.,0.|DipoleDeriv=-0.0541686,0.1986542,0.4177497,0.0816115,-0.0832 355,-0.2263908,0.1732298,-0.2304855,-0.4635624,-0.0575193,-0.0813815,- 0.167687,-0.0394648,0.0220815,0.0217761,-0.0801485,0.0231781,0.0634336 ,0.1283335,-0.1232486,-0.0566639,0.0358389,0.1469836,0.1736718,0.00835 29,0.0514079,0.1047278,-0.1007473,0.0342608,-0.0261855,-0.0300743,-0.0 019705,-0.0304544,-0.0471974,0.0012525,0.0146353,0.0288543,-0.008297,- 0.0245713,-0.02289,-0.1329462,0.0212489,-0.0080029,-0.0398923,0.098764 7,0.1265711,0.037078,-0.1284233,-0.0135889,0.0118856,-0.0612105,0.0329 134,0.0649031,0.2414277,0.0283228,-0.0118105,-0.0250585,0.009477,0.016 5189,0.0799635,-0.0276289,0.1413106,-0.050291,-0.0996464,-0.0452554,0. 0108398,-0.0209095,0.0206826,0.0213953,-0.0515185,-0.0116744,-0.009135 7,-0.0541686,0.1986542,0.4177497,0.0816115,-0.0832355,-0.2263908,0.173 2299,-0.2304855,-0.4635624,-0.0575193,-0.0813815,-0.167687,-0.0394648, 0.0220815,0.0217761,-0.0801485,0.0231781,0.0634335,0.1265711,0.037078, -0.1284234,-0.0135889,0.0118856,-0.0612106,0.0329134,0.0649031,0.24142 77,-0.0996464,-0.0452554,0.0108399,-0.0209095,0.0206827,0.0213954,-0.0 515185,-0.0116744,-0.0091357,0.0283228,-0.0118105,-0.0250585,0.009477, 0.0165189,0.0799635,-0.0276289,0.1413106,-0.050291,0.1283335,-0.123248 6,-0.056664,0.035839,0.1469836,0.1736718,0.0083529,0.0514079,0.1047278 ,0.0288543,-0.008297,-0.0245713,-0.02289,-0.1329462,0.0212489,-0.00800 29,-0.0398923,0.0987647,-0.1007473,0.0342608,-0.0261855,-0.0300743,-0. 0019705,-0.0304544,-0.0471974,0.0012525,0.0146353|Polar=51.5356071,-0. 076202,75.6287483,0.662758,-0.4853601,74.8255136|PG=CI [X(C6H10)]|NIma g=1||0.45070652,0.10594361,0.60761800,0.22835142,-0.09732563,0.4415347 6,-0.22810891,-0.06442478,-0.12891639,0.23622778,-0.05961602,-0.072660 49,-0.02944019,0.06932843,0.07602890,-0.11887560,-0.02928622,-0.114838 34,0.13896635,0.03085817,0.11998321,-0.11483638,0.04476301,-0.09327431 ,-0.00635051,0.01834888,-0.02173579,0.50590291,0.04070893,-0.18980589, 0.13626725,-0.00313995,0.00634399,-0.00611551,0.07501115,0.61530688,-0 .08483101,0.07908988,-0.18456496,-0.00393544,0.01008864,-0.00904723,0. 23112730,-0.15314301,0.27086561,-0.00472054,-0.00510962,0.00059024,0.0 0231526,0.00003291,-0.00203285,-0.28998406,-0.03433213,-0.10856743,0.3 0646354,0.01704116,0.00785034,0.00304199,0.00023882,-0.00090820,0.0033 4904,-0.03533323,-0.05864078,0.00059383,0.03457752,0.05583409,-0.02613 798,0.00124932,-0.01430019,-0.00420176,0.00546261,-0.00007402,-0.09760 283,-0.00645229,-0.06500677,0.10649132,0.00852774,0.08623427,0.0033043 3,0.00640371,0.00292336,-0.00068440,0.00096714,0.00233095,-0.07625601, -0.08337570,-0.01505699,-0.00613081,-0.02777868,0.00003698,0.07636072, -0.00661545,-0.01249758,-0.00513585,0.00106070,0.00055438,-0.00085320, -0.08588834,-0.30494874,0.00500951,0.00006999,-0.00068430,0.00001029,0 .09114423,0.32326522,0.00917362,0.02910490,0.00320699,0.00237334,-0.00 192827,-0.00142224,-0.01304283,-0.00587526,-0.03803034,-0.00261728,-0. 01062700,-0.00017435,0.00909191,-0.00152183,0.04326695,-0.11047547,-0. 09519385,-0.02316993,-0.00562234,-0.02865373,0.00072812,0.01058128,0.0 0983174,-0.00719605,-0.00028837,0.00140141,0.00216304,0.00142944,0.001 02373,-0.00387801,0.50430024,-0.08683422,-0.29675661,-0.00263895,-0.00 110579,-0.00571694,0.00104365,-0.00987119,-0.03264358,0.05966087,0.002 41836,-0.00127985,-0.00637784,0.00217003,-0.00096855,0.00164311,0.1290 7658,0.56298913,-0.02254759,0.05473496,-0.08197011,-0.00441783,-0.0149 5921,0.00228007,0.00282518,0.02294482,0.03395380,0.00279357,-0.0015430 4,-0.00375039,-0.00131336,0.00431829,-0.00355021,0.20635606,-0.1970599 9,0.32487703,0.00312728,-0.00136395,0.00612408,-0.00068728,0.00116163, 0.00225103,0.00157357,-0.00218940,0.00090799,0.00058480,-0.00053226,0. 00035727,0.00084996,-0.00056031,0.00007857,-0.08054002,0.04395775,-0.0 7917933,0.08114381,0.01211210,-0.01441590,0.02736723,0.00112297,0.0007 7771,-0.00175338,-0.00350012,-0.00560154,-0.00189604,-0.00015840,0.000 17664,-0.00014982,0.00047921,-0.00102938,0.00135716,0.04696279,-0.1403 1154,0.12222196,-0.05379830,0.15217146,0.00080957,-0.00685358,0.005300 82,0.00232228,-0.00067743,-0.00163917,-0.00166164,0.00069663,0.0009401 1,-0.00036769,-0.00003334,-0.00019217,-0.00039487,-0.00012736,-0.00003 332,-0.08015872,0.13311824,-0.19830705,0.08195724,-0.13432071,0.209517 99,-0.00406025,0.00364074,-0.00323829,0.00239501,-0.00141072,-0.001295 03,-0.00025497,0.00062060,0.00367178,-0.00016774,-0.00053527,0.0005615 1,0.00056556,-0.00017532,-0.00035428,-0.28912231,-0.06917628,-0.091696 79,-0.00683766,-0.00247101,-0.00169831,0.30548150,-0.03107585,-0.00840 112,-0.01094581,-0.00320304,-0.00483349,0.00241079,0.00070540,0.001130 79,-0.00438242,0.00077394,0.00005416,0.00099630,0.00062314,0.00005342, -0.00027535,-0.06011556,-0.06296446,-0.00900111,0.01720650,0.00521309, 0.00417615,0.06789518,0.06939306,-0.00279235,-0.00959273,0.00130994,-0 .00244038,0.00024226,0.00377191,0.00237265,0.00043321,-0.00620172,-0.0 0006281,0.00060139,0.00132332,-0.00019540,-0.00014353,-0.00004985,-0.0 8579580,-0.00168192,-0.06170385,-0.02143899,-0.00674086,-0.00537967,0. 09029504,0.01827118,0.07377416,0.00431663,0.00315547,0.00431064,0.0005 6716,-0.00028355,-0.00062780,0.00058717,0.00745430,0.00037280,0.000522 29,0.00307554,0.00141851,-0.00134052,0.00127385,0.00156093,0.00133247, -0.00600297,0.00433838,-0.00139318,0.00040323,0.00203069,0.00047139,-0 .00074012,0.00344578,0.45070652,0.00315547,-0.05361704,0.01953926,0.00 006355,-0.00029010,0.00040626,0.01781649,-0.01299477,-0.08270103,-0.00 416265,0.00272848,0.00623777,-0.00182481,0.00030855,0.00119006,-0.0154 9353,0.04517107,0.04103730,0.00234125,-0.00068203,-0.00160966,0.003445 36,-0.00155492,-0.00522086,0.10594361,0.60761800,0.00431064,0.01953926 ,-0.02241442,0.00009482,0.00042092,0.00039050,-0.00470511,-0.00654566, 0.01188525,0.00108687,-0.00174478,-0.00085506,0.00158535,-0.00077468,- 0.00111153,0.01125206,-0.03506998,-0.04702089,-0.00041883,0.00031676,- 0.00006711,-0.00259599,0.00266812,0.00351437,0.22835142,-0.09732563,0. 44153476,0.00056716,0.00006355,0.00009482,-0.00014423,0.00011908,0.000 25208,-0.00027126,0.00001102,0.00032077,0.00010790,-0.00034761,-0.0002 1186,0.00021104,-0.00000012,-0.00000750,-0.00027244,0.00022380,0.00020 991,0.00021158,0.00000171,-0.00000137,0.00010565,0.00005122,-0.0004070 2,-0.22810891,-0.06442478,-0.12891639,0.23622778,-0.00028355,-0.000290 10,0.00042092,0.00011908,-0.00009427,-0.00010096,-0.00022985,0.0002260 2,-0.00010139,0.00041538,0.00002549,-0.00023363,0.00005987,0.00011677, 0.00016516,-0.00031717,0.00039700,0.00022335,0.00001476,-0.00006105,-0 .00017101,0.00006295,0.00009429,0.00015100,-0.05961602,-0.07266049,-0. 02944019,0.06932843,0.07602890,-0.00062780,0.00040626,0.00039050,0.000 25208,-0.00010096,-0.00026731,-0.00057357,0.00007480,0.00048756,0.0004 1233,0.00011246,0.00003716,0.00006073,-0.00002725,-0.00006586,-0.00053 230,0.00002185,0.00032299,0.00008299,0.00002390,0.00011118,0.00058835, -0.00016440,-0.00003043,-0.11887560,-0.02928622,-0.11483834,0.13896635 ,0.03085817,0.11998321,0.00133247,-0.01549353,0.01125206,-0.00027244,- 0.00031717,-0.00053230,-0.02234853,-0.00517683,-0.03890723,-0.00971415 ,0.00854944,0.01709932,0.00043461,-0.00111303,-0.00115853,-0.00140525, 0.00975103,0.00481761,0.00070764,-0.00010654,-0.00058902,0.00100320,-0 .00042647,-0.00103062,-0.11047547,-0.09519385,-0.02316993,-0.00562234, -0.02865373,0.00072812,0.50430024,-0.00600297,0.04517107,-0.03506998,0 .00022380,0.00039700,0.00002185,-0.02598089,-0.01940582,0.09082496,0.0 0503126,-0.00482239,-0.00746912,0.01110339,-0.00483318,-0.01280705,0.0 0975103,-0.04173778,-0.02820861,-0.00207934,0.00101431,0.00130787,-0.0 0268150,0.00186919,0.00369291,-0.08683422,-0.29675661,-0.00263895,-0.0 0110579,-0.00571694,0.00104365,0.12907658,0.56298913,0.00433838,0.0410 3730,-0.04702089,0.00020991,0.00022335,0.00032299,-0.02763843,0.010249 00,0.06339642,0.00391503,-0.00399690,-0.00583364,0.00449932,-0.0015624 8,-0.00447655,0.00481761,-0.02820861,-0.02127908,-0.00142187,-0.000271 72,0.00090626,-0.00153985,0.00087338,0.00215519,-0.02254759,0.05473496 ,-0.08197011,-0.00441783,-0.01495921,0.00228007,0.20635606,-0.19705999 ,0.32487703,0.00047139,0.00344536,-0.00259599,0.00010565,0.00006295,0. 00058835,-0.00960667,-0.00036804,0.00643564,-0.00010736,0.00061822,0.0 0092646,0.00048410,0.00029773,-0.00036046,0.00100320,-0.00268150,-0.00 153985,-0.00021086,0.00007984,0.00011694,-0.00013861,0.00015752,0.0001 8326,-0.00406025,0.00364074,-0.00323829,0.00239501,-0.00141072,-0.0012 9503,-0.28912231,-0.06917628,-0.09169679,0.30548150,-0.00074012,-0.001 55492,0.00266812,0.00005122,0.00009429,-0.00016440,0.00765006,0.000367 70,-0.00338886,0.00032573,-0.00034466,-0.00116756,0.00005531,0.0000727 8,0.00022140,-0.00042647,0.00186919,0.00087338,0.00011705,-0.00007271, -0.00009539,0.00015752,-0.00007713,-0.00019641,-0.03107585,-0.00840112 ,-0.01094581,-0.00320304,-0.00483349,0.00241079,-0.06011556,-0.0629644 6,-0.00900111,0.06789518,0.06939306,0.00344578,-0.00522086,0.00351437, -0.00040702,0.00015100,-0.00003043,0.01736407,0.00048646,-0.01111329,0 .00105891,-0.00069921,-0.00188944,-0.00080391,0.00041829,0.00109586,-0 .00103062,0.00369291,0.00215519,0.00024757,-0.00002117,-0.00018128,0.0 0018326,-0.00019641,-0.00039523,-0.00279235,-0.00959273,0.00130994,-0. 00244038,0.00024226,0.00377191,-0.08579580,-0.00168192,-0.06170385,0.0 9029504,0.01827118,0.07377416,-0.00139318,0.00234125,-0.00041883,0.000 21158,0.00001476,0.00008299,0.00065699,-0.00345383,0.01149653,0.000507 52,-0.00064997,-0.00046940,0.00039518,-0.00022146,-0.00067413,0.000707 64,-0.00207934,-0.00142187,-0.00008935,0.00004989,0.00009928,-0.000210 86,0.00011705,0.00024757,0.00312728,-0.00136395,0.00612408,-0.00068728 ,0.00116163,0.00225103,-0.08054002,0.04395775,-0.07917933,-0.00683766, 0.01720650,-0.02143899,0.08114381,0.00040323,-0.00068203,0.00031676,0. 00000171,-0.00006105,0.00002390,-0.00033743,0.00230385,-0.00667225,-0. 00045997,0.00035152,0.00046578,-0.00037997,0.00024567,0.00018458,-0.00 010654,0.00101431,-0.00027172,0.00004989,-0.00008010,-0.00011141,0.000 07984,-0.00007271,-0.00002117,0.01211210,-0.01441590,0.02736723,0.0011 2297,0.00077771,-0.00175338,0.04696279,-0.14031154,0.12222196,-0.00247 101,0.00521309,-0.00674086,-0.05379830,0.15217146,0.00203069,-0.001609 66,-0.00006711,-0.00000137,-0.00017101,0.00011118,-0.00186368,0.004264 98,-0.01184361,-0.00000956,0.00067661,0.00079672,-0.00059114,-0.000240 60,0.00022771,-0.00058902,0.00130787,0.00090626,0.00009928,-0.00011141 ,-0.00015742,0.00011694,-0.00009539,-0.00018128,0.00080957,-0.00685358 ,0.00530082,0.00232228,-0.00067743,-0.00163917,-0.08015872,0.13311824, -0.19830705,-0.00169831,0.00417615,-0.00537967,0.08195724,-0.13432071, 0.20951799,0.00058717,0.01781649,-0.00470511,-0.00027126,-0.00022985,- 0.00057357,-0.00102531,-0.00229902,0.00975111,0.00095591,-0.00047951,- 0.00091891,0.00067586,-0.00037540,-0.00042322,-0.02234853,-0.02598089, -0.02763843,0.00065699,-0.00033743,-0.00186368,-0.00960667,0.00765006, 0.01736407,-0.11483638,0.04476301,-0.09327431,-0.00635051,0.01834888,- 0.02173579,0.01058128,-0.00987119,0.00282518,-0.00025497,0.00070540,0. 00237265,0.00157357,-0.00350012,-0.00166164,0.50590291,0.00745430,-0.0 1299477,-0.00654566,0.00001102,0.00022602,0.00007480,-0.00229902,-0.00 188807,0.00427322,0.00050257,-0.00018786,-0.00081248,0.00019458,0.0004 3782,-0.00074615,-0.00517683,-0.01940582,0.01024900,-0.00345383,0.0023 0385,0.00426498,-0.00036804,0.00036770,0.00048646,0.04070893,-0.189805 89,0.13626725,-0.00313995,0.00634399,-0.00611551,0.00983174,-0.0326435 8,0.02294482,0.00062060,0.00113079,0.00043321,-0.00218940,-0.00560154, 0.00069663,0.07501115,0.61530688,0.00037280,-0.08270103,0.01188525,0.0 0032077,-0.00010139,0.00048756,0.00975111,0.00427322,-0.06149773,-0.00 306660,0.00195835,0.00426124,-0.00252317,0.00078577,0.00151568,-0.0389 0723,0.09082496,0.06339642,0.01149653,-0.00667225,-0.01184361,0.006435 64,-0.00338886,-0.01111329,-0.08483101,0.07908988,-0.18456496,-0.00393 544,0.01008864,-0.00904723,-0.00719605,0.05966087,0.03395380,0.0036717 8,-0.00438242,-0.00620172,0.00090799,-0.00189604,0.00094011,0.23112730 ,-0.15314301,0.27086561,-0.00134052,-0.00182481,0.00158535,0.00021104, 0.00005987,0.00006073,0.00067586,0.00019458,-0.00252317,-0.00020982,0. 00011517,0.00024909,-0.00008924,0.00004337,0.00010115,0.00043461,0.011 10339,0.00449932,0.00039518,-0.00037997,-0.00059114,0.00048410,0.00005 531,-0.00080391,0.00330433,0.00640371,0.00292336,-0.00068440,0.0009671 4,0.00233095,0.00142944,0.00217003,-0.00131336,0.00056556,0.00062314,- 0.00019540,0.00084996,0.00047921,-0.00039487,-0.07625601,-0.08337570,- 0.01505699,0.07636072,0.00127385,0.00030855,-0.00077468,-0.00000012,0. 00011677,-0.00002725,-0.00037540,0.00043782,0.00078577,0.00003582,-0.0 0007714,-0.00009603,0.00004337,-0.00001575,-0.00005935,-0.00111303,-0. 00483318,-0.00156248,-0.00022146,0.00024567,-0.00024060,0.00029773,0.0 0007278,0.00041829,-0.00661545,-0.01249758,-0.00513585,0.00106070,0.00 055438,-0.00085320,0.00102373,-0.00096855,0.00431829,-0.00017532,0.000 05342,-0.00014353,-0.00056031,-0.00102938,-0.00012736,-0.08588834,-0.3 0494874,0.00500951,0.09114423,0.32326522,0.00156093,0.00119006,-0.0011 1153,-0.00000750,0.00016516,-0.00006586,-0.00042322,-0.00074615,0.0015 1568,0.00013672,-0.00002609,-0.00017694,0.00010115,-0.00005935,-0.0002 2200,-0.00115853,-0.01280705,-0.00447655,-0.00067413,0.00018458,0.0002 2771,-0.00036046,0.00022140,0.00109586,0.00917362,0.02910490,0.0032069 9,0.00237334,-0.00192827,-0.00142224,-0.00387801,0.00164311,-0.0035502 1,-0.00035428,-0.00027535,-0.00004985,0.00007857,0.00135716,-0.0000333 2,-0.01304283,-0.00587526,-0.03803034,0.00909191,-0.00152183,0.0432669 5,0.00052229,-0.00416265,0.00108687,0.00010790,0.00041538,0.00041233,0 .00095591,0.00050257,-0.00306660,-0.00013437,0.00003928,0.00023924,-0. 00020982,0.00003582,0.00013672,-0.00971415,0.00503126,0.00391503,0.000 50752,-0.00045997,-0.00000956,-0.00010736,0.00032573,0.00105891,-0.004 72054,-0.00510962,0.00059024,0.00231526,0.00003291,-0.00203285,-0.0002 8837,0.00241836,0.00279357,-0.00016774,0.00077394,-0.00006281,0.000584 80,-0.00015840,-0.00036769,-0.28998406,-0.03433213,-0.10856743,-0.0061 3081,0.00006999,-0.00261728,0.30646354,0.00307554,0.00272848,-0.001744 78,-0.00034761,0.00002549,0.00011246,-0.00047951,-0.00018786,0.0019583 5,0.00003928,-0.00007553,-0.00019105,0.00011517,-0.00007714,-0.0000260 9,0.00854944,-0.00482239,-0.00399690,-0.00064997,0.00035152,0.00067661 ,0.00061822,-0.00034466,-0.00069921,0.01704116,0.00785034,0.00304199,0 .00023882,-0.00090820,0.00334904,0.00140141,-0.00127985,-0.00154304,-0 .00053527,0.00005416,0.00060139,-0.00053226,0.00017664,-0.00003334,-0. 03533323,-0.05864078,0.00059383,-0.02777868,-0.00068430,-0.01062700,0. 03457752,0.05583409,0.00141851,0.00623777,-0.00085506,-0.00021186,-0.0 0023363,0.00003716,-0.00091891,-0.00081248,0.00426124,0.00023924,-0.00 019105,-0.00039974,0.00024909,-0.00009603,-0.00017694,0.01709932,-0.00 746912,-0.00583364,-0.00046940,0.00046578,0.00079672,0.00092646,-0.001 16756,-0.00188944,-0.02613798,0.00124932,-0.01430019,-0.00420176,0.005 46261,-0.00007402,0.00216304,-0.00637784,-0.00375039,0.00056151,0.0009 9630,0.00132332,0.00035727,-0.00014982,-0.00019217,-0.09760283,-0.0064 5229,-0.06500677,0.00003698,0.00001029,-0.00017435,0.10649132,0.008527 74,0.08623427||0.00002448,-0.00000486,0.00002257,-0.00000128,0.0000089 9,-0.00000476,-0.00000504,-0.00004636,0.00002461,0.00001614,0.00003083 ,-0.00001347,-0.00002748,0.00001034,-0.00000259,0.00004043,-0.00000377 ,0.00002690,-0.00001673,0.00000790,0.00001222,-0.00002938,0.00000494,- 0.00001626,-0.00002448,0.00000486,-0.00002257,0.00000128,-0.00000899,0 .00000476,-0.00004043,0.00000377,-0.00002690,0.00002938,-0.00000494,0. 00001626,0.00001673,-0.00000790,-0.00001222,0.00000504,0.00004636,-0.0 0002461,0.00002748,-0.00001034,0.00000259,-0.00001614,-0.00003083,0.00 001347|||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 14:42:07 2015.