Entering Link 1 = C:\G09W\l1.exe PID= 4624. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexad iene B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21786 -0.7715 0.00159 H -1.78491 -1.13722 -0.88066 H -1.78032 -1.13374 0.88819 C -1.21789 0.77146 -0.00158 H -1.78489 1.13714 0.88072 H -1.78043 1.13369 -0.88813 C 0.13354 -1.42103 -0.00045 H 0.11663 -2.5097 -0.00138 C 0.13348 1.42103 0.00041 H 0.11653 2.50971 0.00126 C 1.28352 0.73101 0.00076 H 2.25365 1.22313 0.00206 C 1.28355 -0.73096 -0.00073 H 2.2537 -1.22305 -0.00202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1107 estimate D2E/DX2 ! ! R2 R(1,3) 1.1107 estimate D2E/DX2 ! ! R3 R(1,4) 1.543 estimate D2E/DX2 ! ! R4 R(1,7) 1.4994 estimate D2E/DX2 ! ! R5 R(4,5) 1.1107 estimate D2E/DX2 ! ! R6 R(4,6) 1.1107 estimate D2E/DX2 ! ! R7 R(4,9) 1.4994 estimate D2E/DX2 ! ! R8 R(7,8) 1.0888 estimate D2E/DX2 ! ! R9 R(7,13) 1.3412 estimate D2E/DX2 ! ! R10 R(9,10) 1.0888 estimate D2E/DX2 ! ! R11 R(9,11) 1.3412 estimate D2E/DX2 ! ! R12 R(11,12) 1.0878 estimate D2E/DX2 ! ! R13 R(11,13) 1.462 estimate D2E/DX2 ! ! R14 R(13,14) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.5535 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1248 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.4469 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.133 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.435 estimate D2E/DX2 ! ! A6 A(4,1,7) 115.6712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.1239 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.1339 estimate D2E/DX2 ! ! A9 A(1,4,9) 115.6712 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.5535 estimate D2E/DX2 ! ! A11 A(5,4,9) 108.4459 estimate D2E/DX2 ! ! A12 A(6,4,9) 108.436 estimate D2E/DX2 ! ! A13 A(1,7,8) 114.7807 estimate D2E/DX2 ! ! A14 A(1,7,13) 123.3637 estimate D2E/DX2 ! ! A15 A(8,7,13) 121.8556 estimate D2E/DX2 ! ! A16 A(4,9,10) 114.7807 estimate D2E/DX2 ! ! A17 A(4,9,11) 123.3637 estimate D2E/DX2 ! ! A18 A(10,9,11) 121.8556 estimate D2E/DX2 ! ! A19 A(9,11,12) 122.1386 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.9648 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.8965 estimate D2E/DX2 ! ! A22 A(7,13,11) 120.9648 estimate D2E/DX2 ! ! A23 A(7,13,14) 122.1384 estimate D2E/DX2 ! ! A24 A(11,13,14) 116.8968 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 114.5878 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.2908 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -122.8489 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.2908 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -115.1695 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 122.2724 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -122.8469 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 122.2745 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -0.2836 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -56.8905 estimate D2E/DX2 ! ! D11 D(2,1,7,13) 123.1285 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 57.2603 estimate D2E/DX2 ! ! D13 D(3,1,7,13) -122.7207 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -179.8144 estimate D2E/DX2 ! ! D15 D(4,1,7,13) 0.2046 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -179.8193 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 0.1993 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -56.8974 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 123.1211 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 57.2535 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -122.728 estimate D2E/DX2 ! ! D22 D(1,7,13,11) -0.01 estimate D2E/DX2 ! ! D23 D(1,7,13,14) 179.9873 estimate D2E/DX2 ! ! D24 D(8,7,13,11) -179.9897 estimate D2E/DX2 ! ! D25 D(8,7,13,14) 0.0076 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 179.9908 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -0.0044 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0106 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9845 estimate D2E/DX2 ! ! D30 D(9,11,13,7) -0.1013 estimate D2E/DX2 ! ! D31 D(9,11,13,14) 179.9013 estimate D2E/DX2 ! ! D32 D(12,11,13,7) 179.9034 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -0.0941 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217861 -0.771503 0.001588 2 1 0 -1.784907 -1.137219 -0.880661 3 1 0 -1.780322 -1.133741 0.888192 4 6 0 -1.217891 0.771458 -0.001576 5 1 0 -1.784890 1.137137 0.880723 6 1 0 -1.780427 1.133689 -0.888130 7 6 0 0.133537 -1.421027 -0.000451 8 1 0 0.116630 -2.509704 -0.001379 9 6 0 0.133482 1.421033 0.000411 10 1 0 0.116534 2.509709 0.001255 11 6 0 1.283522 0.731009 0.000755 12 1 0 2.253654 1.223134 0.002061 13 6 0 1.283550 -0.730961 -0.000734 14 1 0 2.253698 -1.223053 -0.002024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110699 0.000000 3 H 1.110696 1.768862 0.000000 4 C 1.542964 2.176544 2.176649 0.000000 5 H 2.176536 2.876659 2.270895 1.110703 0.000000 6 H 2.176657 2.270925 2.880375 1.110692 1.768862 7 C 1.499387 2.129729 2.129572 2.575529 3.316780 8 H 2.191396 2.504535 2.506599 3.542170 4.206344 9 C 2.575528 3.316799 3.313257 1.499387 2.129718 10 H 3.542169 4.206345 4.202315 2.191396 2.504562 11 C 2.917955 3.698976 3.694858 2.501741 3.217831 12 H 4.003747 4.760298 4.755318 3.500807 4.133918 13 C 2.501741 3.217879 3.215545 2.917957 3.698930 14 H 3.500805 4.133969 4.132043 4.003749 4.760245 6 7 8 9 10 6 H 0.000000 7 C 3.313277 0.000000 8 H 4.202317 1.088809 0.000000 9 C 2.129582 2.842060 3.930774 0.000000 10 H 2.506571 3.930773 5.019414 1.088808 0.000000 11 C 3.215595 2.440026 3.444396 1.341166 2.127354 12 H 4.132100 3.389172 4.301275 2.129389 2.494506 13 C 3.694908 1.341164 2.127353 2.440028 3.444397 14 H 4.755374 2.129385 2.494500 3.389176 4.301278 11 12 13 14 11 C 0.000000 12 H 1.087817 0.000000 13 C 1.461971 2.181650 0.000000 14 H 2.181652 2.446190 1.087816 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217861 -0.771503 0.001588 2 1 0 -1.784907 -1.137219 -0.880661 3 1 0 -1.780322 -1.133741 0.888192 4 6 0 -1.217891 0.771458 -0.001576 5 1 0 -1.784890 1.137137 0.880723 6 1 0 -1.780427 1.133689 -0.888130 7 6 0 0.133537 -1.421027 -0.000451 8 1 0 0.116630 -2.509704 -0.001379 9 6 0 0.133482 1.421033 0.000411 10 1 0 0.116534 2.509709 0.001255 11 6 0 1.283522 0.731009 0.000755 12 1 0 2.253654 1.223134 0.002061 13 6 0 1.283550 -0.730961 -0.000734 14 1 0 2.253698 -1.223053 -0.002024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723403 4.9681804 2.5910161 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7428983796 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.414649795 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18725 -10.18706 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82839 -0.73702 -0.73610 -0.61345 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46647 -0.45190 -0.42137 Alpha occ. eigenvalues -- -0.40732 -0.38150 -0.36059 -0.32738 -0.31545 Alpha occ. eigenvalues -- -0.30254 -0.19968 Alpha virt. eigenvalues -- -0.01665 0.08818 0.10740 0.12552 0.12820 Alpha virt. eigenvalues -- 0.14602 0.16951 0.17173 0.19620 0.22988 Alpha virt. eigenvalues -- 0.23837 0.25383 0.27456 0.34758 0.45777 Alpha virt. eigenvalues -- 0.48646 0.52141 0.54061 0.54140 0.58369 Alpha virt. eigenvalues -- 0.59352 0.61490 0.63676 0.63746 0.64427 Alpha virt. eigenvalues -- 0.66770 0.68819 0.70402 0.70974 0.77013 Alpha virt. eigenvalues -- 0.83930 0.85193 0.85851 0.87689 0.87869 Alpha virt. eigenvalues -- 0.91415 0.91917 0.93711 0.93984 0.94543 Alpha virt. eigenvalues -- 0.97263 1.06361 1.12695 1.18855 1.20869 Alpha virt. eigenvalues -- 1.27110 1.33538 1.46677 1.48201 1.50698 Alpha virt. eigenvalues -- 1.51574 1.69788 1.71477 1.83463 1.84283 Alpha virt. eigenvalues -- 1.89281 1.89694 1.90816 1.99868 2.00996 Alpha virt. eigenvalues -- 2.02184 2.12398 2.16204 2.19612 2.21955 Alpha virt. eigenvalues -- 2.23205 2.33600 2.35573 2.43102 2.49051 Alpha virt. eigenvalues -- 2.55434 2.59667 2.64335 2.66753 2.69595 Alpha virt. eigenvalues -- 2.73218 2.98687 3.23272 4.08394 4.16665 Alpha virt. eigenvalues -- 4.17505 4.34744 4.40412 4.67653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056971 0.366126 0.366082 0.338842 -0.032459 -0.032486 2 H 0.366126 0.601875 -0.039845 -0.032458 0.004809 -0.013124 3 H 0.366082 -0.039845 0.601936 -0.032488 -0.013125 0.004851 4 C 0.338842 -0.032458 -0.032488 5.056971 0.366128 0.366079 5 H -0.032459 0.004809 -0.013125 0.366128 0.601876 -0.039845 6 H -0.032486 -0.013124 0.004851 0.366079 -0.039845 0.601935 7 C 0.372938 -0.034324 -0.034412 -0.028212 0.001847 0.001818 8 H -0.056665 -0.000804 -0.000743 0.004692 -0.000147 -0.000147 9 C -0.028212 0.001847 0.001818 0.372938 -0.034326 -0.034410 10 H 0.004692 -0.000147 -0.000147 -0.056665 -0.000803 -0.000744 11 C -0.032914 0.001455 0.001475 -0.022860 -0.001628 -0.001702 12 H -0.000127 0.000013 0.000013 0.006551 -0.000172 -0.000173 13 C -0.022860 -0.001627 -0.001704 -0.032914 0.001455 0.001475 14 H 0.006551 -0.000172 -0.000173 -0.000127 0.000013 0.000013 7 8 9 10 11 12 1 C 0.372938 -0.056665 -0.028212 0.004692 -0.032914 -0.000127 2 H -0.034324 -0.000804 0.001847 -0.000147 0.001455 0.000013 3 H -0.034412 -0.000743 0.001818 -0.000147 0.001475 0.000013 4 C -0.028212 0.004692 0.372938 -0.056665 -0.022860 0.006551 5 H 0.001847 -0.000147 -0.034326 -0.000803 -0.001628 -0.000172 6 H 0.001818 -0.000147 -0.034410 -0.000744 -0.001702 -0.000173 7 C 4.898981 0.360679 -0.030848 0.000072 -0.030301 0.006531 8 H 0.360679 0.609818 0.000072 0.000009 0.005687 -0.000159 9 C -0.030848 0.000072 4.898982 0.360679 0.676772 -0.050653 10 H 0.000072 0.000009 0.360679 0.609818 -0.036465 -0.008048 11 C -0.030301 0.005687 0.676772 -0.036465 4.828380 0.362341 12 H 0.006531 -0.000159 -0.050653 -0.008048 0.362341 0.619386 13 C 0.676773 -0.036465 -0.030301 0.005687 0.418269 -0.049927 14 H -0.050653 -0.008048 0.006531 -0.000159 -0.049927 -0.006466 13 14 1 C -0.022860 0.006551 2 H -0.001627 -0.000172 3 H -0.001704 -0.000173 4 C -0.032914 -0.000127 5 H 0.001455 0.000013 6 H 0.001475 0.000013 7 C 0.676773 -0.050653 8 H -0.036465 -0.008048 9 C -0.030301 0.006531 10 H 0.005687 -0.000159 11 C 0.418269 -0.049927 12 H -0.049927 -0.006466 13 C 4.828379 0.362341 14 H 0.362341 0.619386 Mulliken charges: 1 1 C -0.306479 2 H 0.146375 3 H 0.146461 4 C -0.306478 5 H 0.146377 6 H 0.146459 7 C -0.110888 8 H 0.122221 9 C -0.110888 10 H 0.122222 11 C -0.118581 12 H 0.120889 13 C -0.118581 14 H 0.120890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013642 4 C -0.013642 7 C 0.011334 9 C 0.011333 11 C 0.002309 13 C 0.002309 Electronic spatial extent (au): = 516.7409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5306 Y= 0.0000 Z= 0.0000 Tot= 0.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1420 YY= -34.7924 ZZ= -38.4763 XY= 0.0000 XZ= 0.0000 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6616 YY= 1.0112 ZZ= -2.6728 XY= 0.0000 XZ= 0.0000 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9036 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.3513 XXY= 0.0001 XXZ= 0.0001 XZZ= -3.8361 YZZ= -0.0001 YYZ= -0.0004 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5752 YYYY= -304.9011 ZZZZ= -53.5346 XXXY= 0.0001 XXXZ= 0.0007 YYYX= -0.0003 YYYZ= 0.0330 ZZZX= -0.0002 ZZZY= -0.0175 XXYY= -106.9568 XXZZ= -64.0696 YYZZ= -66.4492 XXYZ= 0.0317 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.177428983796D+02 E-N=-9.752844105659D+02 KE= 2.310806610159D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010514454 -0.005847626 0.000041540 2 1 0.002732591 -0.000071724 0.006798428 3 1 0.002699190 -0.000111827 -0.006762978 4 6 -0.010514567 0.005846829 -0.000037108 5 1 0.002732371 0.000072011 -0.006800602 6 1 0.002699213 0.000111902 0.006760495 7 6 0.004544417 -0.005015521 -0.000047678 8 1 0.003631628 -0.000222048 0.000000792 9 6 0.004546042 0.005014633 0.000047074 10 1 0.003631721 0.000222445 0.000001253 11 6 -0.001248975 0.002581267 0.000003049 12 1 -0.001845673 0.003037143 -0.000007321 13 6 -0.001248579 -0.002580587 -0.000002812 14 1 -0.001844924 -0.003036897 0.000005870 ------------------------------------------------------------------- Cartesian Forces: Max 0.010514567 RMS 0.003972351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011016142 RMS 0.002912586 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01279 0.01468 0.01679 0.02034 Eigenvalues --- 0.02042 0.02381 0.03478 0.03528 0.05372 Eigenvalues --- 0.05660 0.09919 0.09927 0.10065 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27835 0.31390 0.32190 Eigenvalues --- 0.32526 0.32526 0.32526 0.32527 0.34951 Eigenvalues --- 0.34951 0.35066 0.35066 0.35946 0.54233 Eigenvalues --- 0.55982 RFO step: Lambda=-2.49384882D-03 EMin= 4.45132641D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02004771 RMS(Int)= 0.00019034 Iteration 2 RMS(Cart)= 0.00018294 RMS(Int)= 0.00002971 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09892 -0.00677 0.00000 -0.02066 -0.02066 2.07826 R2 2.09891 -0.00673 0.00000 -0.02053 -0.02053 2.07838 R3 2.91578 0.01102 0.00000 0.03854 0.03854 2.95432 R4 2.83343 0.00674 0.00000 0.02058 0.02058 2.85401 R5 2.09892 -0.00677 0.00000 -0.02067 -0.02067 2.07826 R6 2.09890 -0.00673 0.00000 -0.02052 -0.02052 2.07838 R7 2.83343 0.00674 0.00000 0.02058 0.02058 2.85401 R8 2.05755 0.00017 0.00000 0.00047 0.00047 2.05802 R9 2.53443 -0.00252 0.00000 -0.00438 -0.00438 2.53005 R10 2.05755 0.00017 0.00000 0.00047 0.00047 2.05802 R11 2.53444 -0.00252 0.00000 -0.00439 -0.00438 2.53005 R12 2.05568 -0.00027 0.00000 -0.00077 -0.00077 2.05491 R13 2.76272 0.00587 0.00000 0.01596 0.01596 2.77869 R14 2.05567 -0.00027 0.00000 -0.00077 -0.00077 2.05491 A1 1.84226 -0.00172 0.00000 -0.02259 -0.02273 1.81953 A2 1.90459 0.00181 0.00000 0.01628 0.01627 1.92086 A3 1.89276 -0.00055 0.00000 -0.00526 -0.00530 1.88746 A4 1.90473 0.00182 0.00000 0.01638 0.01637 1.92110 A5 1.89255 -0.00055 0.00000 -0.00529 -0.00533 1.88722 A6 2.01884 -0.00093 0.00000 -0.00193 -0.00194 2.01691 A7 1.90457 0.00181 0.00000 0.01628 0.01628 1.92085 A8 1.90475 0.00182 0.00000 0.01637 0.01636 1.92111 A9 2.01884 -0.00093 0.00000 -0.00193 -0.00193 2.01691 A10 1.84226 -0.00172 0.00000 -0.02259 -0.02273 1.81953 A11 1.89274 -0.00055 0.00000 -0.00525 -0.00529 1.88745 A12 1.89257 -0.00055 0.00000 -0.00530 -0.00533 1.88723 A13 2.00330 0.00429 0.00000 0.02608 0.02608 2.02939 A14 2.15310 -0.00109 0.00000 -0.00614 -0.00615 2.14696 A15 2.12678 -0.00319 0.00000 -0.01994 -0.01994 2.10684 A16 2.00330 0.00429 0.00000 0.02608 0.02608 2.02939 A17 2.15310 -0.00109 0.00000 -0.00614 -0.00614 2.14696 A18 2.12678 -0.00319 0.00000 -0.01994 -0.01994 2.10684 A19 2.13172 -0.00466 0.00000 -0.02645 -0.02645 2.10527 A20 2.11123 0.00203 0.00000 0.00807 0.00808 2.11931 A21 2.04023 0.00263 0.00000 0.01838 0.01838 2.05861 A22 2.11123 0.00203 0.00000 0.00807 0.00808 2.11931 A23 2.13172 -0.00466 0.00000 -0.02645 -0.02645 2.10527 A24 2.04023 0.00263 0.00000 0.01838 0.01837 2.05861 D1 1.99993 -0.00009 0.00000 -0.01040 -0.01037 1.98956 D2 -0.00508 -0.00001 0.00000 -0.00126 -0.00126 -0.00633 D3 -2.14412 -0.00005 0.00000 -0.00583 -0.00582 -2.14994 D4 -0.00508 -0.00001 0.00000 -0.00126 -0.00126 -0.00633 D5 -2.01009 0.00007 0.00000 0.00788 0.00786 -2.00223 D6 2.13406 0.00003 0.00000 0.00331 0.00330 2.13735 D7 -2.14408 -0.00005 0.00000 -0.00584 -0.00584 -2.14992 D8 2.13409 0.00003 0.00000 0.00329 0.00328 2.13737 D9 -0.00495 -0.00001 0.00000 -0.00128 -0.00128 -0.00623 D10 -0.99293 0.00129 0.00000 0.01629 0.01624 -0.97668 D11 2.14900 0.00130 0.00000 0.01684 0.01680 2.16580 D12 0.99938 -0.00130 0.00000 -0.01564 -0.01560 0.98378 D13 -2.14188 -0.00129 0.00000 -0.01509 -0.01504 -2.15692 D14 -3.13835 0.00000 0.00000 0.00038 0.00037 -3.13798 D15 0.00357 0.00001 0.00000 0.00093 0.00093 0.00450 D16 -3.13844 0.00000 0.00000 0.00042 0.00041 -3.13803 D17 0.00348 0.00001 0.00000 0.00097 0.00097 0.00445 D18 -0.99305 0.00129 0.00000 0.01635 0.01630 -0.97675 D19 2.14887 0.00130 0.00000 0.01690 0.01686 2.16573 D20 0.99926 -0.00130 0.00000 -0.01559 -0.01555 0.98371 D21 -2.14201 -0.00129 0.00000 -0.01503 -0.01498 -2.15699 D22 -0.00017 0.00000 0.00000 -0.00015 -0.00015 -0.00033 D23 3.14137 -0.00001 0.00000 -0.00044 -0.00043 3.14094 D24 -3.14141 0.00000 0.00000 0.00043 0.00042 -3.14100 D25 0.00013 0.00000 0.00000 0.00014 0.00014 0.00027 D26 3.14143 -0.00001 0.00000 -0.00048 -0.00048 3.14096 D27 -0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00028 D28 0.00018 0.00000 0.00000 0.00011 0.00010 0.00029 D29 -3.14132 0.00000 0.00000 0.00039 0.00038 -3.14094 D30 -0.00177 -0.00001 0.00000 -0.00028 -0.00029 -0.00205 D31 3.13987 0.00000 0.00000 -0.00001 -0.00001 3.13986 D32 3.13991 0.00000 0.00000 -0.00001 -0.00002 3.13989 D33 -0.00164 0.00000 0.00000 0.00026 0.00026 -0.00138 Item Value Threshold Converged? Maximum Force 0.011016 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.062464 0.001800 NO RMS Displacement 0.020019 0.001200 NO Predicted change in Energy=-1.262507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226390 -0.781699 0.001876 2 1 0 -1.789102 -1.160949 -0.863578 3 1 0 -1.783547 -1.157072 0.872681 4 6 0 -1.226420 0.781653 -0.001859 5 1 0 -1.789108 1.160873 0.863624 6 1 0 -1.783629 1.157013 -0.872636 7 6 0 0.136083 -1.433308 -0.000829 8 1 0 0.149683 -2.522280 -0.001799 9 6 0 0.136029 1.433313 0.000812 10 1 0 0.149589 2.522286 0.001734 11 6 0 1.278479 0.735232 0.001027 12 1 0 2.239044 1.244909 0.002395 13 6 0 1.278507 -0.735184 -0.001019 14 1 0 2.239091 -1.244825 -0.002397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099766 0.000000 3 H 1.099832 1.736273 0.000000 4 C 1.563356 2.198379 2.198605 0.000000 5 H 2.198374 2.893801 2.317969 1.099767 0.000000 6 H 2.198611 2.317986 2.898468 1.099831 1.736273 7 C 1.510277 2.127170 2.127042 2.600474 3.344161 8 H 2.218832 2.520867 2.523071 3.579054 4.251292 9 C 2.600474 3.344173 3.339913 1.510277 2.127163 10 H 3.579055 4.251294 4.246555 2.218832 2.520881 11 C 2.928387 3.708517 3.703593 2.505330 3.214861 12 H 4.014521 4.771166 4.765307 3.496293 4.120047 13 C 2.505331 3.214888 3.212089 2.928387 3.708490 14 H 3.496293 4.120074 4.117655 4.014521 4.771138 6 7 8 9 10 6 H 0.000000 7 C 3.339925 0.000000 8 H 4.246557 1.089058 0.000000 9 C 2.127049 2.866621 3.955617 0.000000 10 H 2.523058 3.955617 5.044567 1.089058 0.000000 11 C 3.212116 2.451049 3.447547 1.338845 2.113753 12 H 4.117682 3.405188 4.307803 2.111438 2.448983 13 C 3.703620 1.338846 2.113754 2.451048 3.447546 14 H 4.765335 2.111438 2.448983 3.405187 4.307802 11 12 13 14 11 C 0.000000 12 H 1.087409 0.000000 13 C 1.470418 2.200776 0.000000 14 H 2.200776 2.489739 1.087409 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223905 -0.781668 0.001875 2 1 0 -1.786626 -1.160904 -0.863580 3 1 0 -1.781071 -1.157026 0.872680 4 6 0 -1.223894 0.781684 -0.001861 5 1 0 -1.786572 1.160918 0.863623 6 1 0 -1.781094 1.157058 -0.872637 7 6 0 0.138552 -1.433311 -0.000831 8 1 0 0.152124 -2.522284 -0.001801 9 6 0 0.138572 1.433309 0.000810 10 1 0 0.152158 2.522282 0.001732 11 6 0 1.281003 0.735200 0.001025 12 1 0 2.241582 1.244852 0.002393 13 6 0 1.280994 -0.735217 -0.001020 14 1 0 2.241565 -1.244882 -0.002399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9868340 4.9660269 2.5649446 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9979386265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000001 0.000013 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. DSYEVD-2 returned Info= 5857 IAlg= 4 N= 106 NDim= 106 NE2= 7444886 trying DSYEV. SCF Done: E(RB3LYP) = -233.415831755 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807717 0.000335705 0.000005720 2 1 0.000027142 0.000814387 -0.000210070 3 1 0.000056459 0.000817713 0.000227271 4 6 -0.000807769 -0.000335697 -0.000004315 5 1 0.000026836 -0.000814237 0.000209495 6 1 0.000056841 -0.000817820 -0.000227835 7 6 -0.000607844 0.000250220 -0.000012981 8 1 0.000574275 0.000277206 -0.000009669 9 6 -0.000608005 -0.000250134 0.000012349 10 1 0.000574207 -0.000277155 0.000010737 11 6 0.000893785 -0.002155838 -0.000018254 12 1 -0.000135857 0.000498747 0.000001711 13 6 0.000893448 0.002155617 0.000017688 14 1 -0.000135802 -0.000498714 -0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155838 RMS 0.000645459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236052 RMS 0.000503149 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.26D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4568D-01 Trust test= 9.36D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01282 0.01448 0.01654 0.02015 Eigenvalues --- 0.02032 0.02364 0.03431 0.03487 0.05293 Eigenvalues --- 0.05670 0.09993 0.10118 0.10655 0.12560 Eigenvalues --- 0.14592 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22152 0.29362 0.30962 0.31403 Eigenvalues --- 0.32526 0.32526 0.32527 0.32577 0.34951 Eigenvalues --- 0.34961 0.35066 0.35070 0.37551 0.54291 Eigenvalues --- 0.56212 RFO step: Lambda=-8.09169561D-05 EMin= 4.43834385D-03 Quartic linear search produced a step of -0.04643. Iteration 1 RMS(Cart)= 0.00410010 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07826 -0.00013 0.00096 -0.00201 -0.00105 2.07721 R2 2.07838 -0.00013 0.00095 -0.00199 -0.00104 2.07734 R3 2.95432 -0.00224 -0.00179 -0.00431 -0.00610 2.94822 R4 2.85401 0.00054 -0.00096 0.00328 0.00232 2.85633 R5 2.07826 -0.00013 0.00096 -0.00201 -0.00105 2.07721 R6 2.07838 -0.00013 0.00095 -0.00199 -0.00104 2.07734 R7 2.85401 0.00054 -0.00096 0.00328 0.00232 2.85633 R8 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R9 2.53005 0.00051 0.00020 0.00046 0.00066 2.53072 R10 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R11 2.53005 0.00051 0.00020 0.00046 0.00066 2.53072 R12 2.05491 0.00011 0.00004 0.00025 0.00028 2.05519 R13 2.77869 -0.00192 -0.00074 -0.00387 -0.00461 2.77408 R14 2.05491 0.00011 0.00004 0.00025 0.00028 2.05519 A1 1.81953 0.00037 0.00106 0.00332 0.00436 1.82389 A2 1.92086 -0.00050 -0.00076 -0.00394 -0.00469 1.91616 A3 1.88746 0.00048 0.00025 0.00331 0.00355 1.89101 A4 1.92110 -0.00049 -0.00076 -0.00387 -0.00463 1.91647 A5 1.88722 0.00047 0.00025 0.00316 0.00340 1.89062 A6 2.01691 -0.00024 0.00009 -0.00130 -0.00121 2.01569 A7 1.92085 -0.00050 -0.00076 -0.00393 -0.00469 1.91616 A8 1.92111 -0.00049 -0.00076 -0.00387 -0.00463 1.91647 A9 2.01691 -0.00024 0.00009 -0.00130 -0.00121 2.01569 A10 1.81953 0.00037 0.00106 0.00332 0.00436 1.82389 A11 1.88745 0.00048 0.00025 0.00332 0.00356 1.89101 A12 1.88723 0.00047 0.00025 0.00316 0.00340 1.89063 A13 2.02939 0.00029 -0.00121 0.00415 0.00294 2.03233 A14 2.14696 0.00061 0.00029 0.00241 0.00270 2.14965 A15 2.10684 -0.00090 0.00093 -0.00656 -0.00564 2.10120 A16 2.02939 0.00029 -0.00121 0.00415 0.00294 2.03233 A17 2.14696 0.00061 0.00029 0.00241 0.00270 2.14965 A18 2.10684 -0.00090 0.00093 -0.00656 -0.00564 2.10120 A19 2.10527 -0.00033 0.00123 -0.00430 -0.00307 2.10220 A20 2.11931 -0.00037 -0.00037 -0.00111 -0.00149 2.11782 A21 2.05861 0.00071 -0.00085 0.00541 0.00456 2.06316 A22 2.11931 -0.00037 -0.00038 -0.00111 -0.00149 2.11782 A23 2.10527 -0.00033 0.00123 -0.00430 -0.00307 2.10220 A24 2.05861 0.00071 -0.00085 0.00541 0.00456 2.06316 D1 1.98956 -0.00013 0.00048 -0.00241 -0.00192 1.98764 D2 -0.00633 -0.00001 0.00006 -0.00199 -0.00193 -0.00826 D3 -2.14994 -0.00007 0.00027 -0.00211 -0.00184 -2.15178 D4 -0.00633 -0.00001 0.00006 -0.00199 -0.00193 -0.00826 D5 -2.00223 0.00011 -0.00036 -0.00157 -0.00193 -2.00416 D6 2.13735 0.00005 -0.00015 -0.00169 -0.00184 2.13551 D7 -2.14992 -0.00007 0.00027 -0.00212 -0.00185 -2.15177 D8 2.13737 0.00005 -0.00015 -0.00171 -0.00186 2.13552 D9 -0.00623 -0.00001 0.00006 -0.00183 -0.00177 -0.00800 D10 -0.97668 -0.00044 -0.00075 -0.00250 -0.00326 -0.97994 D11 2.16580 -0.00044 -0.00078 -0.00213 -0.00292 2.16288 D12 0.98378 0.00045 0.00072 0.00451 0.00524 0.98902 D13 -2.15692 0.00045 0.00070 0.00488 0.00558 -2.15134 D14 -3.13798 0.00001 -0.00002 0.00099 0.00097 -3.13700 D15 0.00450 0.00001 -0.00004 0.00136 0.00132 0.00582 D16 -3.13803 0.00001 -0.00002 0.00102 0.00100 -3.13703 D17 0.00445 0.00001 -0.00005 0.00138 0.00134 0.00579 D18 -0.97675 -0.00044 -0.00076 -0.00246 -0.00322 -0.97998 D19 2.16573 -0.00044 -0.00078 -0.00210 -0.00288 2.16284 D20 0.98371 0.00045 0.00072 0.00455 0.00528 0.98899 D21 -2.15699 0.00045 0.00070 0.00492 0.00562 -2.15137 D22 -0.00033 0.00000 0.00001 -0.00020 -0.00019 -0.00052 D23 3.14094 0.00000 0.00002 -0.00030 -0.00028 3.14066 D24 -3.14100 0.00000 -0.00002 0.00017 0.00016 -3.14084 D25 0.00027 0.00000 -0.00001 0.00008 0.00007 0.00034 D26 3.14096 0.00000 0.00002 -0.00031 -0.00028 3.14067 D27 -0.00028 0.00000 0.00001 -0.00023 -0.00022 -0.00050 D28 0.00029 0.00000 0.00000 0.00007 0.00006 0.00035 D29 -3.14094 0.00000 -0.00002 0.00014 0.00013 -3.14082 D30 -0.00205 0.00000 0.00001 -0.00043 -0.00042 -0.00247 D31 3.13986 0.00000 0.00000 -0.00034 -0.00034 3.13952 D32 3.13989 0.00000 0.00000 -0.00036 -0.00036 3.13953 D33 -0.00138 0.00000 -0.00001 -0.00026 -0.00028 -0.00166 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.013367 0.001800 NO RMS Displacement 0.004100 0.001200 NO Predicted change in Energy=-4.327450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227996 -0.780085 0.002303 2 1 0 -1.792208 -1.154772 -0.863456 3 1 0 -1.784975 -1.150002 0.874859 4 6 0 -1.228026 0.780038 -0.002284 5 1 0 -1.792227 1.154700 0.863493 6 1 0 -1.785044 1.149939 -0.874822 7 6 0 0.136372 -1.430572 -0.001257 8 1 0 0.154485 -2.519097 -0.002602 9 6 0 0.136318 1.430577 0.001248 10 1 0 0.154391 2.519103 0.002571 11 6 0 1.280104 0.734013 0.001365 12 1 0 2.238469 1.248133 0.003113 13 6 0 1.280131 -0.733965 -0.001372 14 1 0 2.238515 -1.248049 -0.003131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099210 0.000000 3 H 1.099281 1.738336 0.000000 4 C 1.560130 2.191669 2.191946 0.000000 5 H 2.191665 2.883750 2.304741 1.099211 0.000000 6 H 2.191949 2.304751 2.889829 1.099281 1.738336 7 C 1.511505 2.130463 2.130228 2.597765 3.339299 8 H 2.221586 2.528254 2.530981 3.577098 4.246951 9 C 2.597765 3.339305 3.333760 1.511505 2.130460 10 H 3.577098 4.246952 4.240796 2.221586 2.528260 11 C 2.929686 3.708709 3.702325 2.508554 3.218611 12 H 4.016223 4.771923 4.764356 3.497960 4.122558 13 C 2.508554 3.218623 3.214925 2.929686 3.708697 14 H 3.497960 4.122571 4.119339 4.016223 4.771910 6 7 8 9 10 6 H 0.000000 7 C 3.333765 0.000000 8 H 4.240798 1.088676 0.000000 9 C 2.130231 2.861151 3.949718 0.000000 10 H 2.530974 3.949718 5.038202 1.088676 0.000000 11 C 3.214938 2.448175 3.442347 1.339197 2.110397 12 H 4.119352 3.405039 4.305234 2.110054 2.441054 13 C 3.702338 1.339197 2.110397 2.448175 3.442347 14 H 4.764369 2.110054 2.441054 3.405039 4.305234 11 12 13 14 11 C 0.000000 12 H 1.087559 0.000000 13 C 1.467980 2.201622 0.000000 14 H 2.201622 2.496189 1.087559 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225575 -0.780061 0.002502 2 1 0 -1.789789 -1.154968 -0.863160 3 1 0 -1.782566 -1.149736 0.875153 4 6 0 -1.225575 0.780061 -0.002499 5 1 0 -1.789774 1.154963 0.863175 6 1 0 -1.782581 1.149740 -0.875139 7 6 0 0.138781 -1.430575 -0.000877 8 1 0 0.156874 -2.519100 -0.001932 9 6 0 0.138781 1.430575 0.000867 10 1 0 0.156874 2.519100 0.001901 11 6 0 1.282553 0.733989 0.001177 12 1 0 2.240928 1.248092 0.002793 13 6 0 1.282553 -0.733989 -0.001170 14 1 0 2.240928 -1.248091 -0.002788 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047129 4.9546501 2.5668080 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0647509921 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000002 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415877064 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237672 -0.000281593 0.000006116 2 1 0.000051128 -0.000032452 -0.000166887 3 1 0.000082136 -0.000030217 0.000200934 4 6 0.000237648 0.000281609 -0.000005720 5 1 0.000051028 0.000032604 0.000166651 6 1 0.000082239 0.000030063 -0.000201160 7 6 -0.000746912 -0.000106601 -0.000013575 8 1 0.000091292 -0.000018694 -0.000012300 9 6 -0.000746937 0.000106617 0.000013593 10 1 0.000091282 0.000018689 0.000012733 11 6 0.000390547 -0.000825867 -0.000016237 12 1 -0.000105804 0.000183298 0.000003722 13 6 0.000390487 0.000825835 0.000015949 14 1 -0.000105807 -0.000183290 -0.000003818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825867 RMS 0.000282275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405109 RMS 0.000126536 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-05 DEPred=-4.33D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.8135D-01 7.3851D-02 Trust test= 1.05D+00 RLast= 2.46D-02 DXMaxT set to 3.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00441 0.01282 0.01445 0.01649 0.02010 Eigenvalues --- 0.02035 0.02361 0.03447 0.03501 0.05319 Eigenvalues --- 0.05474 0.09957 0.10095 0.10741 0.12546 Eigenvalues --- 0.13164 0.16000 0.16000 0.16087 0.21932 Eigenvalues --- 0.22000 0.22299 0.29864 0.31399 0.32348 Eigenvalues --- 0.32526 0.32526 0.32527 0.34390 0.34951 Eigenvalues --- 0.35044 0.35066 0.35240 0.36333 0.54280 Eigenvalues --- 0.55810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.28320131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04906 -0.04906 Iteration 1 RMS(Cart)= 0.00145332 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07721 0.00012 -0.00005 0.00028 0.00023 2.07744 R2 2.07734 0.00013 -0.00005 0.00032 0.00027 2.07761 R3 2.94822 0.00023 -0.00030 0.00096 0.00066 2.94888 R4 2.85633 -0.00038 0.00011 -0.00111 -0.00100 2.85534 R5 2.07721 0.00012 -0.00005 0.00028 0.00023 2.07744 R6 2.07734 0.00013 -0.00005 0.00032 0.00027 2.07761 R7 2.85633 -0.00038 0.00011 -0.00111 -0.00100 2.85534 R8 2.05730 0.00002 -0.00004 0.00005 0.00002 2.05732 R9 2.53072 0.00037 0.00003 0.00066 0.00069 2.53141 R10 2.05730 0.00002 -0.00004 0.00005 0.00002 2.05732 R11 2.53072 0.00037 0.00003 0.00066 0.00069 2.53141 R12 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05519 R13 2.77408 -0.00041 -0.00023 -0.00120 -0.00143 2.77265 R14 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05519 A1 1.82389 0.00008 0.00021 0.00155 0.00176 1.82565 A2 1.91616 0.00001 -0.00023 0.00007 -0.00016 1.91601 A3 1.89101 -0.00006 0.00017 -0.00070 -0.00053 1.89048 A4 1.91647 0.00002 -0.00023 0.00019 -0.00004 1.91643 A5 1.89062 -0.00006 0.00017 -0.00086 -0.00070 1.88993 A6 2.01569 0.00001 -0.00006 -0.00009 -0.00015 2.01554 A7 1.91616 0.00001 -0.00023 0.00008 -0.00015 1.91601 A8 1.91647 0.00002 -0.00023 0.00018 -0.00004 1.91643 A9 2.01569 0.00001 -0.00006 -0.00009 -0.00015 2.01554 A10 1.82389 0.00008 0.00021 0.00155 0.00176 1.82565 A11 1.89101 -0.00006 0.00017 -0.00070 -0.00053 1.89048 A12 1.89063 -0.00006 0.00017 -0.00086 -0.00070 1.88993 A13 2.03233 0.00010 0.00014 0.00073 0.00088 2.03321 A14 2.14965 -0.00001 0.00013 0.00006 0.00019 2.14985 A15 2.10120 -0.00009 -0.00028 -0.00080 -0.00107 2.10013 A16 2.03233 0.00010 0.00014 0.00073 0.00088 2.03321 A17 2.14965 -0.00001 0.00013 0.00006 0.00019 2.14985 A18 2.10120 -0.00009 -0.00028 -0.00080 -0.00107 2.10013 A19 2.10220 -0.00022 -0.00015 -0.00158 -0.00173 2.10047 A20 2.11782 0.00000 -0.00007 0.00002 -0.00005 2.11777 A21 2.06316 0.00022 0.00022 0.00156 0.00178 2.06495 A22 2.11782 0.00000 -0.00007 0.00002 -0.00005 2.11777 A23 2.10220 -0.00022 -0.00015 -0.00158 -0.00173 2.10047 A24 2.06316 0.00022 0.00022 0.00156 0.00178 2.06495 D1 1.98764 0.00010 -0.00009 -0.00083 -0.00093 1.98671 D2 -0.00826 -0.00001 -0.00009 -0.00284 -0.00293 -0.01120 D3 -2.15178 0.00004 -0.00009 -0.00177 -0.00186 -2.15364 D4 -0.00826 -0.00001 -0.00009 -0.00284 -0.00293 -0.01120 D5 -2.00416 -0.00012 -0.00009 -0.00485 -0.00494 -2.00910 D6 2.13551 -0.00007 -0.00009 -0.00378 -0.00387 2.13164 D7 -2.15177 0.00004 -0.00009 -0.00177 -0.00187 -2.15364 D8 2.13552 -0.00007 -0.00009 -0.00378 -0.00387 2.13164 D9 -0.00800 -0.00001 -0.00009 -0.00271 -0.00280 -0.01080 D10 -0.97994 -0.00001 -0.00016 0.00100 0.00084 -0.97911 D11 2.16288 -0.00001 -0.00014 0.00144 0.00130 2.16417 D12 0.98902 0.00002 0.00026 0.00202 0.00228 0.99131 D13 -2.15134 0.00003 0.00027 0.00247 0.00274 -2.14860 D14 -3.13700 0.00001 0.00005 0.00152 0.00157 -3.13544 D15 0.00582 0.00001 0.00006 0.00196 0.00203 0.00784 D16 -3.13703 0.00001 0.00005 0.00153 0.00158 -3.13545 D17 0.00579 0.00001 0.00007 0.00198 0.00204 0.00784 D18 -0.97998 -0.00001 -0.00016 0.00101 0.00086 -0.97912 D19 2.16284 -0.00001 -0.00014 0.00146 0.00132 2.16416 D20 0.98899 0.00002 0.00026 0.00204 0.00230 0.99129 D21 -2.15137 0.00003 0.00028 0.00249 0.00276 -2.14861 D22 -0.00052 0.00000 -0.00001 -0.00018 -0.00019 -0.00071 D23 3.14066 0.00000 -0.00001 -0.00036 -0.00037 3.14029 D24 -3.14084 0.00000 0.00001 0.00028 0.00029 -3.14055 D25 0.00034 0.00000 0.00000 0.00010 0.00011 0.00045 D26 3.14067 0.00000 -0.00001 -0.00036 -0.00038 3.14029 D27 -0.00050 0.00000 -0.00001 -0.00019 -0.00021 -0.00070 D28 0.00035 0.00000 0.00000 0.00010 0.00010 0.00045 D29 -3.14082 0.00000 0.00001 0.00027 0.00027 -3.14054 D30 -0.00247 0.00000 -0.00002 -0.00082 -0.00084 -0.00332 D31 3.13952 0.00000 -0.00002 -0.00065 -0.00066 3.13886 D32 3.13953 0.00000 -0.00002 -0.00065 -0.00067 3.13886 D33 -0.00166 0.00000 -0.00001 -0.00048 -0.00049 -0.00215 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.004762 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-2.849823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228128 -0.780257 0.002994 2 1 0 -1.792832 -1.155590 -0.862318 3 1 0 -1.783036 -1.149401 0.877375 4 6 0 -1.228157 0.780211 -0.002974 5 1 0 -1.792858 1.155521 0.862351 6 1 0 -1.783097 1.149335 -0.877342 7 6 0 0.135854 -1.430323 -0.001895 8 1 0 0.155077 -2.518836 -0.003833 9 6 0 0.135800 1.430327 0.001892 10 1 0 0.154983 2.518841 0.003822 11 6 0 1.279935 0.733634 0.001937 12 1 0 2.237380 1.249458 0.004327 13 6 0 1.279962 -0.733586 -0.001951 14 1 0 2.237426 -1.249374 -0.004355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099332 0.000000 3 H 1.099423 1.739731 0.000000 4 C 1.560479 2.191952 2.192328 0.000000 5 H 2.191951 2.883698 2.304991 1.099332 0.000000 6 H 2.192330 2.304995 2.891923 1.099423 1.739731 7 C 1.510978 2.129703 2.129359 2.597496 3.339676 8 H 2.221702 2.527802 2.531435 3.577296 4.248014 9 C 2.597496 3.339678 3.332176 1.510978 2.129701 10 H 3.577296 4.248014 4.239695 2.221702 2.527805 11 C 2.929547 3.709178 3.700541 2.508530 3.218750 12 H 4.016153 4.772623 4.762402 3.497169 4.121631 13 C 2.508530 3.218755 3.213732 2.929547 3.709173 14 H 3.497169 4.121635 4.117227 4.016153 4.772619 6 7 8 9 10 6 H 0.000000 7 C 3.332179 0.000000 8 H 4.239695 1.088685 0.000000 9 C 2.129360 2.860653 3.949214 0.000000 10 H 2.531432 3.949214 5.037683 1.088685 0.000000 11 C 3.213737 2.447784 3.441496 1.339562 2.110092 12 H 4.117231 3.405536 4.305356 2.109350 2.438793 13 C 3.700545 1.339562 2.110092 2.447784 3.441496 14 H 4.762407 2.109350 2.438793 3.405536 4.305356 11 12 13 14 11 C 0.000000 12 H 1.087557 0.000000 13 C 1.467225 2.202079 0.000000 14 H 2.202079 2.498848 1.087557 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225520 -0.780233 0.003371 2 1 0 -1.790225 -1.155984 -0.861759 3 1 0 -1.780441 -1.148934 0.877930 4 6 0 -1.225521 0.780232 -0.003370 5 1 0 -1.790221 1.155980 0.861764 6 1 0 -1.780448 1.148933 -0.877925 7 6 0 0.138450 -1.430326 -0.001187 8 1 0 0.157653 -2.518840 -0.002585 9 6 0 0.138448 1.430326 0.001183 10 1 0 0.157650 2.518840 0.002574 11 6 0 1.282570 0.733612 0.001582 12 1 0 2.240024 1.249420 0.003723 13 6 0 1.282571 -0.733610 -0.001579 14 1 0 2.240026 -1.249417 -0.003721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053999 4.9555640 2.5673676 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0787789327 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415880545 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118267 -0.000136741 0.000006628 2 1 -0.000043853 -0.000016646 0.000019342 3 1 -0.000006899 -0.000014491 0.000029552 4 6 0.000118263 0.000136743 -0.000006473 5 1 -0.000043894 0.000016709 -0.000019424 6 1 -0.000006858 0.000014420 -0.000029633 7 6 -0.000138179 0.000003006 -0.000019957 8 1 -0.000001321 -0.000013852 -0.000016840 9 6 -0.000138165 -0.000003008 0.000019940 10 1 -0.000001317 0.000013848 0.000016999 11 6 0.000092628 -0.000163244 -0.000022436 12 1 -0.000020654 0.000030542 0.000006265 13 6 0.000092639 0.000163258 0.000022324 14 1 -0.000020656 -0.000030544 -0.000006288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163258 RMS 0.000066743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125274 RMS 0.000030121 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.48D-06 DEPred=-2.85D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.8135D-01 3.8313D-02 Trust test= 1.22D+00 RLast= 1.28D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326271 trying DSYEV. Eigenvalues --- 0.00342 0.01282 0.01442 0.01648 0.02008 Eigenvalues --- 0.02035 0.02360 0.03448 0.03505 0.05320 Eigenvalues --- 0.06182 0.09953 0.10079 0.10659 0.12541 Eigenvalues --- 0.13113 0.16000 0.16000 0.16006 0.21935 Eigenvalues --- 0.22000 0.22305 0.29916 0.31398 0.32335 Eigenvalues --- 0.32429 0.32526 0.32527 0.32766 0.34935 Eigenvalues --- 0.34951 0.35065 0.35066 0.36632 0.54279 Eigenvalues --- 0.54595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.88614970D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27914 -0.27345 -0.00569 Iteration 1 RMS(Cart)= 0.00222545 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07744 0.00001 0.00006 -0.00001 0.00005 2.07748 R2 2.07761 0.00003 0.00007 0.00006 0.00013 2.07774 R3 2.94888 0.00013 0.00015 0.00038 0.00052 2.94940 R4 2.85534 -0.00008 -0.00026 -0.00016 -0.00043 2.85491 R5 2.07744 0.00001 0.00006 -0.00001 0.00005 2.07748 R6 2.07761 0.00003 0.00007 0.00006 0.00013 2.07774 R7 2.85534 -0.00008 -0.00026 -0.00016 -0.00043 2.85491 R8 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R9 2.53141 0.00009 0.00020 0.00016 0.00036 2.53176 R10 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R11 2.53141 0.00009 0.00020 0.00016 0.00036 2.53176 R12 2.05519 0.00000 0.00000 -0.00001 -0.00001 2.05518 R13 2.77265 -0.00008 -0.00042 -0.00025 -0.00067 2.77198 R14 2.05519 0.00000 0.00000 -0.00001 -0.00001 2.05518 A1 1.82565 -0.00001 0.00052 -0.00030 0.00021 1.82587 A2 1.91601 0.00000 -0.00007 -0.00011 -0.00018 1.91583 A3 1.89048 0.00001 -0.00013 0.00032 0.00020 1.89068 A4 1.91643 0.00001 -0.00004 0.00005 0.00002 1.91644 A5 1.88993 0.00000 -0.00017 0.00010 -0.00007 1.88986 A6 2.01554 -0.00001 -0.00005 -0.00009 -0.00014 2.01540 A7 1.91601 0.00000 -0.00007 -0.00011 -0.00018 1.91583 A8 1.91643 0.00001 -0.00004 0.00005 0.00001 1.91644 A9 2.01554 -0.00001 -0.00005 -0.00009 -0.00014 2.01540 A10 1.82565 -0.00001 0.00052 -0.00030 0.00021 1.82587 A11 1.89048 0.00001 -0.00013 0.00033 0.00020 1.89068 A12 1.88993 0.00000 -0.00018 0.00010 -0.00007 1.88986 A13 2.03321 -0.00001 0.00026 0.00000 0.00026 2.03346 A14 2.14985 0.00001 0.00007 0.00009 0.00016 2.15000 A15 2.10013 0.00000 -0.00033 -0.00008 -0.00042 2.09972 A16 2.03321 -0.00001 0.00026 0.00000 0.00026 2.03346 A17 2.14985 0.00001 0.00007 0.00009 0.00016 2.15000 A18 2.10013 0.00000 -0.00033 -0.00008 -0.00042 2.09972 A19 2.10047 -0.00004 -0.00050 -0.00027 -0.00077 2.09970 A20 2.11777 0.00000 -0.00002 -0.00002 -0.00004 2.11773 A21 2.06495 0.00004 0.00052 0.00029 0.00081 2.06576 A22 2.11777 0.00000 -0.00002 -0.00002 -0.00004 2.11773 A23 2.10047 -0.00004 -0.00050 -0.00027 -0.00077 2.09970 A24 2.06495 0.00004 0.00052 0.00029 0.00081 2.06576 D1 1.98671 -0.00002 -0.00027 -0.00476 -0.00503 1.98168 D2 -0.01120 -0.00001 -0.00083 -0.00436 -0.00519 -0.01639 D3 -2.15364 -0.00002 -0.00053 -0.00448 -0.00501 -2.15864 D4 -0.01120 -0.00001 -0.00083 -0.00436 -0.00519 -0.01639 D5 -2.00910 0.00000 -0.00139 -0.00397 -0.00536 -2.01446 D6 2.13164 -0.00001 -0.00109 -0.00408 -0.00517 2.12647 D7 -2.15364 -0.00002 -0.00053 -0.00448 -0.00501 -2.15864 D8 2.13164 -0.00001 -0.00109 -0.00408 -0.00518 2.12647 D9 -0.01080 -0.00002 -0.00079 -0.00420 -0.00499 -0.01579 D10 -0.97911 0.00001 0.00021 0.00243 0.00265 -0.97646 D11 2.16417 0.00001 0.00035 0.00310 0.00344 2.16762 D12 0.99131 0.00000 0.00067 0.00229 0.00296 0.99427 D13 -2.14860 0.00000 0.00080 0.00296 0.00376 -2.14484 D14 -3.13544 0.00001 0.00044 0.00238 0.00283 -3.13261 D15 0.00784 0.00001 0.00057 0.00305 0.00362 0.01147 D16 -3.13545 0.00001 0.00045 0.00239 0.00284 -3.13261 D17 0.00784 0.00001 0.00058 0.00305 0.00363 0.01147 D18 -0.97912 0.00001 0.00022 0.00244 0.00266 -0.97646 D19 2.16416 0.00001 0.00035 0.00310 0.00346 2.16762 D20 0.99129 0.00000 0.00067 0.00230 0.00297 0.99427 D21 -2.14861 0.00000 0.00080 0.00297 0.00377 -2.14484 D22 -0.00071 0.00000 -0.00005 -0.00028 -0.00033 -0.00104 D23 3.14029 0.00000 -0.00010 -0.00051 -0.00062 3.13967 D24 -3.14055 0.00000 0.00008 0.00041 0.00049 -3.14006 D25 0.00045 0.00000 0.00003 0.00017 0.00020 0.00066 D26 3.14029 0.00000 -0.00011 -0.00052 -0.00062 3.13967 D27 -0.00070 0.00000 -0.00006 -0.00028 -0.00034 -0.00105 D28 0.00045 0.00000 0.00003 0.00017 0.00020 0.00065 D29 -3.14054 0.00000 0.00008 0.00040 0.00048 -3.14006 D30 -0.00332 0.00000 -0.00024 -0.00128 -0.00152 -0.00483 D31 3.13886 -0.00001 -0.00019 -0.00105 -0.00124 3.13762 D32 3.13886 -0.00001 -0.00019 -0.00105 -0.00124 3.13762 D33 -0.00215 -0.00001 -0.00014 -0.00082 -0.00096 -0.00311 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006345 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-7.637660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228115 -0.780390 0.004234 2 1 0 -1.795042 -1.156910 -0.859138 3 1 0 -1.780715 -1.148177 0.880729 4 6 0 -1.228144 0.780344 -0.004212 5 1 0 -1.795072 1.156843 0.859168 6 1 0 -1.780772 1.148110 -0.880699 7 6 0 0.135731 -1.430192 -0.003026 8 1 0 0.155361 -2.518712 -0.006042 9 6 0 0.135677 1.430197 0.003026 10 1 0 0.155267 2.518718 0.006043 11 6 0 1.280004 0.733452 0.002961 12 1 0 2.237026 1.250047 0.006535 13 6 0 1.280031 -0.733405 -0.002980 14 1 0 2.237073 -1.249963 -0.006569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099356 0.000000 3 H 1.099490 1.739948 0.000000 4 C 1.560757 2.192082 2.192635 0.000000 5 H 2.192082 2.882018 2.305165 1.099356 0.000000 6 H 2.192635 2.305165 2.894057 1.099490 1.739948 7 C 1.510752 2.129670 2.129160 2.597427 3.341277 8 H 2.221683 2.527123 2.532414 3.577410 4.249998 9 C 2.597427 3.341276 3.330306 1.510752 2.129670 10 H 3.577410 4.249998 4.237832 2.221683 2.527122 11 C 2.929570 3.711144 3.698515 2.508597 3.220006 12 H 4.016202 4.774976 4.760035 3.496876 4.122315 13 C 2.508597 3.220006 3.212654 2.929570 3.711145 14 H 3.496876 4.122315 4.115857 4.016202 4.774977 6 7 8 9 10 6 H 0.000000 7 C 3.330306 0.000000 8 H 4.237832 1.088701 0.000000 9 C 2.129160 2.860396 3.948969 0.000000 10 H 2.532414 3.948969 5.037445 1.088701 0.000000 11 C 3.212654 2.447602 3.441145 1.339752 2.110028 12 H 4.115856 3.405761 4.305465 2.109059 2.437878 13 C 3.698514 1.339752 2.110028 2.447602 3.441145 14 H 4.760035 2.109059 2.437878 3.405761 4.305465 11 12 13 14 11 C 0.000000 12 H 1.087554 0.000000 13 C 1.466869 2.202273 0.000000 14 H 2.202273 2.500044 1.087554 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225498 -0.780363 0.004926 2 1 0 -1.792425 -1.157651 -0.858110 3 1 0 -1.778113 -1.147349 0.881749 4 6 0 -1.225499 0.780363 -0.004926 5 1 0 -1.792426 1.157650 0.858109 6 1 0 -1.778112 1.147349 -0.881749 7 6 0 0.138336 -1.430197 -0.001737 8 1 0 0.157945 -2.518720 -0.003771 9 6 0 0.138335 1.430197 0.001737 10 1 0 0.157945 2.518720 0.003773 11 6 0 1.282649 0.733431 0.002309 12 1 0 2.239680 1.250010 0.005425 13 6 0 1.282649 -0.733431 -0.002309 14 1 0 2.239680 -1.250010 -0.005425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0057344 4.9555461 2.5674862 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0808480771 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415881989 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028586 0.000002512 0.000009939 2 1 -0.000051196 -0.000011387 0.000065703 3 1 0.000001995 -0.000007949 0.000005344 4 6 0.000028589 -0.000002513 -0.000009965 5 1 -0.000051187 0.000011384 -0.000065691 6 1 0.000001984 0.000007949 -0.000005334 7 6 0.000105589 0.000030496 -0.000029533 8 1 -0.000027987 -0.000003955 -0.000024685 9 6 0.000105596 -0.000030496 0.000029538 10 1 -0.000027983 0.000003954 0.000024665 11 6 -0.000073549 0.000149186 -0.000032279 12 1 0.000016548 -0.000035753 0.000009584 13 6 -0.000073529 -0.000149176 0.000032296 14 1 0.000016546 0.000035749 -0.000009581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149186 RMS 0.000050139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082311 RMS 0.000023613 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.44D-06 DEPred=-7.64D-07 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.8135D-01 5.8109D-02 Trust test= 1.89D+00 RLast= 1.94D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00010 0.01282 0.01437 0.01648 0.02006 Eigenvalues --- 0.02034 0.02359 0.03443 0.03506 0.05321 Eigenvalues --- 0.06191 0.09951 0.10074 0.11070 0.12540 Eigenvalues --- 0.15630 0.16000 0.16000 0.18648 0.21934 Eigenvalues --- 0.22000 0.22842 0.30080 0.31398 0.32363 Eigenvalues --- 0.32465 0.32526 0.32527 0.34836 0.34951 Eigenvalues --- 0.35056 0.35066 0.35966 0.45205 0.54279 Eigenvalues --- 1.33331 Eigenvalue 1 is 9.84D-05 Eigenvector: D5 D4 D2 D8 D6 1 0.27750 0.26862 0.26862 0.26783 0.26766 D1 D7 D3 D9 D21 1 0.25973 0.25894 0.25878 0.25798 -0.19441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.84055385D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.85270 4.26034 -1.39556 -0.01208 Iteration 1 RMS(Cart)= 0.00121484 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07748 -0.00002 0.00018 -0.00001 0.00017 2.07765 R2 2.07774 0.00001 0.00000 0.00012 0.00013 2.07786 R3 2.94940 0.00002 -0.00064 0.00153 0.00089 2.95030 R4 2.85491 0.00002 -0.00015 -0.00047 -0.00062 2.85428 R5 2.07748 -0.00002 0.00018 -0.00001 0.00017 2.07765 R6 2.07774 0.00001 0.00000 0.00012 0.00013 2.07786 R7 2.85491 0.00002 -0.00015 -0.00047 -0.00062 2.85428 R8 2.05735 0.00000 -0.00008 0.00014 0.00006 2.05741 R9 2.53176 -0.00006 -0.00004 0.00068 0.00063 2.53240 R10 2.05735 0.00000 -0.00008 0.00014 0.00006 2.05741 R11 2.53176 -0.00006 -0.00004 0.00068 0.00063 2.53240 R12 2.05518 0.00000 0.00001 -0.00002 -0.00001 2.05517 R13 2.77198 0.00008 -0.00014 -0.00092 -0.00106 2.77092 R14 2.05518 0.00000 0.00001 -0.00002 -0.00001 2.05517 A1 1.82587 -0.00002 0.00192 -0.00156 0.00037 1.82623 A2 1.91583 0.00000 0.00024 -0.00022 0.00001 1.91584 A3 1.89068 0.00001 -0.00126 0.00118 -0.00008 1.89060 A4 1.91644 0.00001 -0.00016 0.00008 -0.00008 1.91636 A5 1.88986 0.00001 -0.00074 0.00078 0.00003 1.88989 A6 2.01540 0.00000 0.00017 -0.00037 -0.00019 2.01521 A7 1.91583 0.00000 0.00024 -0.00022 0.00002 1.91585 A8 1.91644 0.00001 -0.00016 0.00008 -0.00009 1.91636 A9 2.01540 0.00000 0.00017 -0.00037 -0.00019 2.01521 A10 1.82587 -0.00002 0.00192 -0.00156 0.00037 1.82623 A11 1.89068 0.00001 -0.00127 0.00119 -0.00008 1.89060 A12 1.88986 0.00001 -0.00074 0.00077 0.00003 1.88989 A13 2.03346 -0.00003 0.00054 -0.00018 0.00036 2.03382 A14 2.15000 -0.00001 -0.00014 0.00041 0.00027 2.15027 A15 2.09972 0.00003 -0.00039 -0.00023 -0.00062 2.09909 A16 2.03346 -0.00003 0.00054 -0.00018 0.00036 2.03382 A17 2.15000 -0.00001 -0.00014 0.00041 0.00027 2.15027 A18 2.09972 0.00003 -0.00039 -0.00023 -0.00062 2.09909 A19 2.09970 0.00004 -0.00028 -0.00093 -0.00121 2.09850 A20 2.11773 0.00001 0.00003 -0.00009 -0.00006 2.11766 A21 2.06576 -0.00004 0.00025 0.00102 0.00127 2.06703 A22 2.11773 0.00001 0.00003 -0.00009 -0.00006 2.11766 A23 2.09970 0.00004 -0.00028 -0.00093 -0.00121 2.09850 A24 2.06576 -0.00004 0.00025 0.00102 0.00127 2.06703 D1 1.98168 -0.00004 0.01301 -0.00996 0.00305 1.98473 D2 -0.01639 -0.00002 0.01066 -0.00801 0.00265 -0.01374 D3 -2.15864 -0.00004 0.01164 -0.00883 0.00281 -2.15583 D4 -0.01639 -0.00002 0.01066 -0.00801 0.00265 -0.01374 D5 -2.01446 0.00000 0.00831 -0.00606 0.00225 -2.01221 D6 2.12647 -0.00001 0.00929 -0.00688 0.00241 2.12888 D7 -2.15864 -0.00004 0.01164 -0.00883 0.00281 -2.15584 D8 2.12647 -0.00001 0.00929 -0.00688 0.00241 2.12888 D9 -0.01579 -0.00003 0.01028 -0.00770 0.00257 -0.01321 D10 -0.97646 0.00002 -0.00641 0.00475 -0.00167 -0.97813 D11 2.16762 0.00002 -0.00803 0.00598 -0.00205 2.16556 D12 0.99427 0.00000 -0.00517 0.00391 -0.00126 0.99300 D13 -2.14484 0.00000 -0.00679 0.00514 -0.00165 -2.14649 D14 -3.13261 0.00002 -0.00585 0.00437 -0.00148 -3.13409 D15 0.01147 0.00002 -0.00746 0.00560 -0.00187 0.00960 D16 -3.13261 0.00002 -0.00585 0.00438 -0.00147 -3.13408 D17 0.01147 0.00002 -0.00747 0.00561 -0.00186 0.00961 D18 -0.97646 0.00002 -0.00642 0.00477 -0.00165 -0.97811 D19 2.16762 0.00002 -0.00804 0.00600 -0.00203 2.16558 D20 0.99427 0.00000 -0.00518 0.00394 -0.00125 0.99302 D21 -2.14484 0.00000 -0.00680 0.00517 -0.00163 -2.14647 D22 -0.00104 0.00000 0.00068 -0.00052 0.00016 -0.00088 D23 3.13967 0.00000 0.00124 -0.00096 0.00029 3.13996 D24 -3.14006 0.00000 -0.00099 0.00075 -0.00024 -3.14030 D25 0.00066 0.00000 -0.00043 0.00032 -0.00011 0.00054 D26 3.13967 0.00000 0.00124 -0.00096 0.00028 3.13995 D27 -0.00105 0.00000 0.00069 -0.00054 0.00015 -0.00090 D28 0.00065 0.00000 -0.00043 0.00031 -0.00012 0.00054 D29 -3.14006 0.00000 -0.00099 0.00073 -0.00025 -3.14032 D30 -0.00483 -0.00001 0.00314 -0.00233 0.00081 -0.00403 D31 3.13762 -0.00001 0.00259 -0.00191 0.00068 3.13830 D32 3.13762 -0.00001 0.00260 -0.00192 0.00068 3.13829 D33 -0.00311 -0.00001 0.00204 -0.00149 0.00055 -0.00256 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003556 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-9.935181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228145 -0.780630 0.003592 2 1 0 -1.793791 -1.156486 -0.861020 3 1 0 -1.781781 -1.149079 0.879239 4 6 0 -1.228174 0.780583 -0.003569 5 1 0 -1.793828 1.156421 0.861046 6 1 0 -1.781831 1.149009 -0.879213 7 6 0 0.135539 -1.430016 -0.002449 8 1 0 0.155780 -2.518559 -0.004896 9 6 0 0.135486 1.430020 0.002454 10 1 0 0.155686 2.518565 0.004913 11 6 0 1.280141 0.733173 0.002425 12 1 0 2.236505 1.250980 0.005364 13 6 0 1.280169 -0.733125 -0.002451 14 1 0 2.236552 -1.250897 -0.005406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099444 0.000000 3 H 1.099557 1.740316 0.000000 4 C 1.561229 2.192574 2.193040 0.000000 5 H 2.192576 2.883583 2.305603 1.099444 0.000000 6 H 2.193038 2.305597 2.893676 1.099557 1.740316 7 C 1.510422 2.129385 2.128947 2.597396 3.340320 8 H 2.221648 2.527652 2.532057 3.577663 4.249271 9 C 2.597396 3.340316 3.331128 1.510422 2.129387 10 H 3.577663 4.249270 4.239084 2.221648 2.527648 11 C 2.929693 3.710176 3.699600 2.508771 3.219573 12 H 4.016372 4.773867 4.761362 3.496478 4.121252 13 C 2.508771 3.219566 3.213398 2.929693 3.710184 14 H 3.496478 4.121245 4.115819 4.016372 4.773875 6 7 8 9 10 6 H 0.000000 7 C 3.331125 0.000000 8 H 4.239083 1.088735 0.000000 9 C 2.128945 2.860040 3.948639 0.000000 10 H 2.532061 3.948639 5.037134 1.088735 0.000000 11 C 3.213391 2.447350 3.440640 1.340087 2.109983 12 H 4.115811 3.406150 4.305688 2.108636 2.436510 13 C 3.699592 1.340087 2.109983 2.447350 3.440640 14 H 4.761354 2.108636 2.436510 3.406150 4.305688 11 12 13 14 11 C 0.000000 12 H 1.087550 0.000000 13 C 1.466307 2.202570 0.000000 14 H 2.202570 2.501900 1.087550 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225510 -0.780603 0.004121 2 1 0 -1.791156 -1.157047 -0.860235 3 1 0 -1.779161 -1.148434 0.880018 4 6 0 -1.225509 0.780605 -0.004122 5 1 0 -1.791163 1.157053 0.860227 6 1 0 -1.779150 1.148434 -0.880027 7 6 0 0.138162 -1.430019 -0.001457 8 1 0 0.158381 -2.518565 -0.003149 9 6 0 0.138164 1.430019 0.001463 10 1 0 0.158385 2.518565 0.003168 11 6 0 1.282806 0.733150 0.001928 12 1 0 2.239180 1.250940 0.004516 13 6 0 1.282805 -0.733152 -0.001932 14 1 0 2.239178 -1.250944 -0.004519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060671 4.9553429 2.5675441 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0802511868 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415879801 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093409 0.000213081 0.000008202 2 1 -0.000052817 0.000009904 0.000119719 3 1 -0.000009784 0.000012998 -0.000060524 4 6 -0.000093395 -0.000213085 -0.000008485 5 1 -0.000052722 -0.000009997 -0.000119586 6 1 -0.000009880 -0.000012902 0.000060651 7 6 0.000517581 0.000103990 -0.000025346 8 1 -0.000066657 0.000016916 -0.000020611 9 6 0.000517567 -0.000103981 0.000025398 10 1 -0.000066653 -0.000016910 0.000020349 11 6 -0.000368423 0.000662523 -0.000026267 12 1 0.000073493 -0.000139135 0.000008598 13 6 -0.000368391 -0.000662525 0.000026479 14 1 0.000073490 0.000139123 -0.000008576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662525 RMS 0.000213810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350270 RMS 0.000092458 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.19D-06 DEPred=-9.94D-06 R=-2.20D-01 Trust test=-2.20D-01 RLast= 1.05D-02 DXMaxT set to 1.73D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00010 0.01282 0.01436 0.01647 0.02004 Eigenvalues --- 0.02035 0.02359 0.03444 0.03508 0.05322 Eigenvalues --- 0.06248 0.09949 0.10075 0.10898 0.12538 Eigenvalues --- 0.13293 0.15944 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22300 0.28888 0.30894 0.31398 Eigenvalues --- 0.32410 0.32496 0.32526 0.32527 0.34938 Eigenvalues --- 0.34951 0.35060 0.35066 0.37637 0.54279 Eigenvalues --- 0.56111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.10752337D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47854 -2.78884 2.07908 0.22887 0.00236 Iteration 1 RMS(Cart)= 0.00591897 RMS(Int)= 0.00001827 Iteration 2 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 -0.00007 -0.00008 0.00003 -0.00005 2.07760 R2 2.07786 -0.00005 -0.00029 0.00003 -0.00026 2.07760 R3 2.95030 -0.00017 -0.00092 0.00002 -0.00090 2.94939 R4 2.85428 0.00017 0.00091 -0.00019 0.00072 2.85500 R5 2.07765 -0.00007 -0.00008 0.00003 -0.00005 2.07760 R6 2.07786 -0.00005 -0.00029 0.00003 -0.00026 2.07760 R7 2.85428 0.00017 0.00091 -0.00019 0.00072 2.85500 R8 2.05741 -0.00002 -0.00005 -0.00001 -0.00005 2.05736 R9 2.53240 -0.00035 -0.00069 -0.00011 -0.00079 2.53160 R10 2.05741 -0.00002 -0.00005 -0.00001 -0.00005 2.05736 R11 2.53240 -0.00035 -0.00069 -0.00011 -0.00079 2.53160 R12 2.05517 0.00000 0.00001 -0.00001 0.00000 2.05517 R13 2.77092 0.00033 0.00139 0.00000 0.00139 2.77231 R14 2.05517 0.00000 0.00001 -0.00001 0.00000 2.05517 A1 1.82623 -0.00004 -0.00074 -0.00005 -0.00079 1.82544 A2 1.91584 -0.00001 0.00047 -0.00008 0.00039 1.91623 A3 1.89060 0.00002 -0.00038 0.00010 -0.00027 1.89032 A4 1.91636 0.00000 -0.00006 -0.00008 -0.00013 1.91623 A5 1.88989 0.00002 0.00033 0.00010 0.00043 1.89033 A6 2.01521 0.00001 0.00027 0.00002 0.00027 2.01548 A7 1.91585 -0.00001 0.00047 -0.00008 0.00039 1.91623 A8 1.91636 0.00000 -0.00005 -0.00008 -0.00013 1.91623 A9 2.01521 0.00001 0.00027 0.00002 0.00027 2.01548 A10 1.82623 -0.00004 -0.00074 -0.00005 -0.00079 1.82544 A11 1.89060 0.00002 -0.00039 0.00010 -0.00028 1.89032 A12 1.88989 0.00002 0.00033 0.00010 0.00044 1.89033 A13 2.03382 -0.00005 -0.00064 0.00001 -0.00062 2.03320 A14 2.15027 -0.00003 -0.00028 -0.00003 -0.00033 2.14994 A15 2.09909 0.00008 0.00092 0.00002 0.00095 2.10004 A16 2.03382 -0.00005 -0.00064 0.00001 -0.00062 2.03320 A17 2.15027 -0.00003 -0.00028 -0.00003 -0.00033 2.14994 A18 2.09909 0.00008 0.00092 0.00002 0.00095 2.10004 A19 2.09850 0.00015 0.00160 -0.00004 0.00157 2.10006 A20 2.11766 0.00002 0.00009 0.00001 0.00010 2.11776 A21 2.06703 -0.00017 -0.00169 0.00003 -0.00166 2.06536 A22 2.11766 0.00002 0.00009 0.00001 0.00010 2.11776 A23 2.09850 0.00015 0.00160 -0.00004 0.00157 2.10006 A24 2.06703 -0.00017 -0.00169 0.00003 -0.00166 2.06536 D1 1.98473 -0.00007 0.01329 -0.00027 0.01302 1.99775 D2 -0.01374 -0.00002 0.01394 -0.00011 0.01383 0.00009 D3 -2.15583 -0.00005 0.01334 -0.00019 0.01316 -2.14267 D4 -0.01374 -0.00002 0.01394 -0.00011 0.01383 0.00009 D5 -2.01221 0.00004 0.01460 0.00004 0.01464 -1.99757 D6 2.12888 0.00001 0.01400 -0.00003 0.01397 2.14285 D7 -2.15584 -0.00005 0.01335 -0.00019 0.01317 -2.14267 D8 2.12888 0.00001 0.01401 -0.00003 0.01398 2.14285 D9 -0.01321 -0.00002 0.01341 -0.00011 0.01330 0.00009 D10 -0.97813 0.00002 -0.00710 0.00004 -0.00706 -0.98519 D11 2.16556 0.00002 -0.00923 0.00005 -0.00917 2.15639 D12 0.99300 0.00000 -0.00799 0.00007 -0.00791 0.98509 D13 -2.14649 0.00000 -0.01012 0.00009 -0.01002 -2.15651 D14 -3.13409 0.00002 -0.00761 0.00006 -0.00755 3.14154 D15 0.00960 0.00002 -0.00974 0.00007 -0.00966 -0.00006 D16 -3.13408 0.00002 -0.00762 0.00006 -0.00757 3.14154 D17 0.00961 0.00002 -0.00976 0.00008 -0.00968 -0.00007 D18 -0.97811 0.00002 -0.00712 0.00004 -0.00708 -0.98519 D19 2.16558 0.00002 -0.00926 0.00006 -0.00920 2.15639 D20 0.99302 0.00000 -0.00801 0.00008 -0.00793 0.98509 D21 -2.14647 0.00000 -0.01014 0.00010 -0.01004 -2.15652 D22 -0.00088 0.00000 0.00089 0.00000 0.00089 0.00001 D23 3.13996 0.00000 0.00166 -0.00001 0.00164 -3.14158 D24 -3.14030 0.00000 -0.00132 0.00002 -0.00130 3.14158 D25 0.00054 0.00000 -0.00055 0.00001 -0.00054 0.00000 D26 3.13995 0.00000 0.00166 -0.00001 0.00165 -3.14158 D27 -0.00090 0.00000 0.00091 -0.00001 0.00091 0.00001 D28 0.00054 0.00000 -0.00055 0.00001 -0.00054 0.00000 D29 -3.14032 0.00000 -0.00130 0.00001 -0.00128 3.14159 D30 -0.00403 -0.00001 0.00409 -0.00004 0.00405 0.00003 D31 3.13830 -0.00001 0.00334 -0.00003 0.00331 -3.14157 D32 3.13829 -0.00001 0.00335 -0.00003 0.00332 -3.14157 D33 -0.00256 -0.00001 0.00260 -0.00002 0.00258 0.00002 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.017045 0.001800 NO RMS Displacement 0.005919 0.001200 NO Predicted change in Energy=-4.712092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228043 -0.780399 0.000287 2 1 0 -1.787949 -1.152990 -0.869428 3 1 0 -1.788014 -1.152370 0.870224 4 6 0 -1.228072 0.780353 -0.000265 5 1 0 -1.787978 1.152922 0.869459 6 1 0 -1.788072 1.152303 -0.870193 7 6 0 0.135842 -1.430277 0.000565 8 1 0 0.155153 -2.518812 0.001000 9 6 0 0.135788 1.430282 -0.000566 10 1 0 0.155058 2.518817 -0.001003 11 6 0 1.280018 0.733544 -0.000307 12 1 0 2.237243 1.249765 -0.000533 13 6 0 1.280046 -0.733496 0.000289 14 1 0 2.237290 -1.249681 0.000501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099419 0.000000 3 H 1.099418 1.739653 0.000000 4 C 1.560752 2.192423 2.192420 0.000000 5 H 2.192423 2.888072 2.305292 1.099419 0.000000 6 H 2.192420 2.305293 2.888004 1.099418 1.739653 7 C 1.510802 2.129495 2.129497 2.597527 3.336012 8 H 2.221556 2.529577 2.529548 3.577401 4.244008 9 C 2.597527 3.336012 3.336072 1.510802 2.129494 10 H 3.577401 4.244008 4.244076 2.221556 2.529578 11 C 2.929573 3.704971 3.705039 2.508528 3.216360 12 H 4.016189 4.767639 4.767721 3.496964 4.119304 13 C 2.508528 3.216361 3.216401 2.929573 3.704969 14 H 3.496964 4.119305 4.119340 4.016189 4.767637 6 7 8 9 10 6 H 0.000000 7 C 3.336073 0.000000 8 H 4.244076 1.088706 0.000000 9 C 2.129498 2.860559 3.949141 0.000000 10 H 2.529547 3.949141 5.037629 1.088706 0.000000 11 C 3.216402 2.447706 3.441387 1.339666 2.110151 12 H 4.119341 3.405659 4.305493 2.109194 2.438439 13 C 3.705041 1.339666 2.110151 2.447706 3.441387 14 H 4.767722 2.109194 2.438439 3.405659 4.305493 11 12 13 14 11 C 0.000000 12 H 1.087549 0.000000 13 C 1.467041 2.202170 0.000000 14 H 2.202170 2.499446 1.087549 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225471 -0.780376 -0.000027 2 1 0 -1.785378 -1.152618 -0.869891 3 1 0 -1.785456 -1.152675 0.869761 4 6 0 -1.225471 0.780376 0.000028 5 1 0 -1.785376 1.152617 0.869893 6 1 0 -1.785457 1.152675 -0.869760 7 6 0 0.138401 -1.430279 0.000009 8 1 0 0.157692 -2.518815 0.000020 9 6 0 0.138401 1.430279 -0.000010 10 1 0 0.157692 2.518815 -0.000023 11 6 0 1.282618 0.733520 -0.000012 12 1 0 2.239853 1.249723 -0.000031 13 6 0 1.282618 -0.733520 0.000013 14 1 0 2.239853 -1.249723 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053408 4.9556386 2.5673513 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0780410534 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 0.000000 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415879439 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012680 -0.000013498 0.000000035 2 1 -0.000003950 0.000003152 0.000000647 3 1 -0.000004234 0.000003091 -0.000001100 4 6 0.000012679 0.000013498 0.000000026 5 1 -0.000003969 -0.000003138 -0.000000670 6 1 -0.000004215 -0.000003106 0.000001077 7 6 -0.000008910 0.000005087 0.000000199 8 1 0.000002140 -0.000000303 0.000000122 9 6 -0.000008906 -0.000005088 -0.000000230 10 1 0.000002141 0.000000302 -0.000000075 11 6 -0.000000207 0.000006164 0.000000048 12 1 0.000002477 -0.000002310 -0.000000016 13 6 -0.000000203 -0.000006162 -0.000000080 14 1 0.000002476 0.000002310 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013498 RMS 0.000005150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005435 RMS 0.000002062 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.62D-07 DEPred=-4.71D-06 R=-7.69D-02 Trust test=-7.69D-02 RLast= 5.15D-02 DXMaxT set to 8.64D-02 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- -0.13625 0.00018 0.01282 0.01437 0.01648 Eigenvalues --- 0.02006 0.02034 0.02360 0.03440 0.03505 Eigenvalues --- 0.05320 0.09154 0.09953 0.10077 0.11109 Eigenvalues --- 0.12541 0.15987 0.16000 0.16000 0.21934 Eigenvalues --- 0.22000 0.22464 0.28041 0.29686 0.31398 Eigenvalues --- 0.32449 0.32465 0.32526 0.32527 0.34796 Eigenvalues --- 0.34951 0.35066 0.35067 0.35333 0.48074 Eigenvalues --- 0.54279 Use linear search instead of GDIIS. RFO step: Lambda=-1.36245039D-01 EMin=-1.36245035D-01 I= 1 Eig= -1.36D-01 Dot1= -1.06D-06 I= 1 Stepn= -2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.06D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= -8.85D-07. Skip linear search -- no minimum in search direction. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02139873 RMS(Int)= 0.00062621 Iteration 2 RMS(Cart)= 0.00061271 RMS(Int)= 0.00006404 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 0.00000 0.00000 -0.00984 -0.00984 2.06776 R2 2.07760 0.00000 0.00000 -0.00595 -0.00595 2.07165 R3 2.94939 0.00000 0.00000 -0.00286 -0.00285 2.94654 R4 2.85500 -0.00001 0.00000 0.02050 0.02050 2.87550 R5 2.07760 0.00000 0.00000 -0.00985 -0.00985 2.06775 R6 2.07760 0.00000 0.00000 -0.00595 -0.00595 2.07165 R7 2.85500 -0.00001 0.00000 0.02050 0.02050 2.87550 R8 2.05736 0.00000 0.00000 0.00013 0.00013 2.05748 R9 2.53160 0.00000 0.00000 -0.04702 -0.04702 2.48459 R10 2.05736 0.00000 0.00000 0.00013 0.00013 2.05748 R11 2.53160 0.00000 0.00000 -0.04702 -0.04702 2.48458 R12 2.05517 0.00000 0.00000 -0.00226 -0.00226 2.05291 R13 2.77231 0.00000 0.00000 0.06056 0.06056 2.83286 R14 2.05517 0.00000 0.00000 -0.00226 -0.00226 2.05291 A1 1.82544 0.00000 0.00000 -0.04651 -0.04666 1.77878 A2 1.91623 0.00000 0.00000 -0.00365 -0.00383 1.91241 A3 1.89032 0.00000 0.00000 0.02211 0.02210 1.91242 A4 1.91623 0.00000 0.00000 -0.00050 -0.00070 1.91552 A5 1.89033 0.00000 0.00000 0.02214 0.02211 1.91243 A6 2.01548 0.00000 0.00000 0.00181 0.00175 2.01723 A7 1.91623 0.00000 0.00000 -0.00365 -0.00382 1.91241 A8 1.91623 0.00000 0.00000 -0.00051 -0.00071 1.91552 A9 2.01548 0.00000 0.00000 0.00182 0.00175 2.01723 A10 1.82544 0.00000 0.00000 -0.04651 -0.04666 1.77878 A11 1.89032 0.00000 0.00000 0.02208 0.02207 1.91239 A12 1.89033 0.00000 0.00000 0.02217 0.02214 1.91246 A13 2.03320 0.00000 0.00000 -0.03627 -0.03628 1.99692 A14 2.14994 0.00000 0.00000 -0.00470 -0.00468 2.14527 A15 2.10004 0.00000 0.00000 0.04096 0.04095 2.14100 A16 2.03320 0.00000 0.00000 -0.03626 -0.03627 1.99693 A17 2.14994 0.00000 0.00000 -0.00470 -0.00468 2.14527 A18 2.10004 0.00000 0.00000 0.04096 0.04095 2.14099 A19 2.10006 0.00000 0.00000 0.05218 0.05217 2.15224 A20 2.11776 0.00000 0.00000 0.00289 0.00290 2.12066 A21 2.06536 0.00000 0.00000 -0.05507 -0.05508 2.01028 A22 2.11776 0.00000 0.00000 0.00288 0.00290 2.12066 A23 2.10006 0.00000 0.00000 0.05218 0.05217 2.15223 A24 2.06536 0.00000 0.00000 -0.05506 -0.05507 2.01029 D1 1.99775 0.00000 0.00000 -0.06671 -0.06657 1.93118 D2 0.00009 0.00000 0.00000 -0.00853 -0.00853 -0.00844 D3 -2.14267 0.00000 0.00000 -0.03893 -0.03888 -2.18155 D4 0.00009 0.00000 0.00000 -0.00853 -0.00853 -0.00844 D5 -1.99757 0.00000 0.00000 0.04964 0.04952 -1.94805 D6 2.14285 0.00000 0.00000 0.01924 0.01917 2.16202 D7 -2.14267 0.00000 0.00000 -0.03890 -0.03884 -2.18151 D8 2.14285 0.00000 0.00000 0.01928 0.01920 2.16205 D9 0.00009 0.00000 0.00000 -0.01112 -0.01115 -0.01106 D10 -0.98519 0.00000 0.00000 0.02151 0.02159 -0.96361 D11 2.15639 0.00000 0.00000 0.02219 0.02224 2.17863 D12 0.98509 0.00000 0.00000 -0.01062 -0.01068 0.97442 D13 -2.15651 0.00000 0.00000 -0.00994 -0.01002 -2.16653 D14 3.14154 0.00000 0.00000 0.00753 0.00755 -3.13409 D15 -0.00006 0.00000 0.00000 0.00822 0.00821 0.00815 D16 3.14154 0.00000 0.00000 0.00751 0.00753 -3.13411 D17 -0.00007 0.00000 0.00000 0.00820 0.00819 0.00813 D18 -0.98519 0.00000 0.00000 0.02147 0.02155 -0.96365 D19 2.15639 0.00000 0.00000 0.02216 0.02221 2.17859 D20 0.98509 0.00000 0.00000 -0.01066 -0.01071 0.97438 D21 -2.15652 0.00000 0.00000 -0.00997 -0.01005 -2.16657 D22 0.00001 0.00000 0.00000 -0.00111 -0.00111 -0.00110 D23 -3.14158 0.00000 0.00000 -0.00039 -0.00036 3.14124 D24 3.14158 0.00000 0.00000 -0.00040 -0.00040 3.14119 D25 0.00000 0.00000 0.00000 0.00032 0.00035 0.00035 D26 -3.14158 0.00000 0.00000 -0.00039 -0.00036 3.14124 D27 0.00001 0.00000 0.00000 -0.00109 -0.00109 -0.00108 D28 0.00000 0.00000 0.00000 0.00032 0.00035 0.00035 D29 3.14159 0.00000 0.00000 -0.00038 -0.00037 3.14121 D30 0.00003 0.00000 0.00000 -0.00292 -0.00292 -0.00289 D31 -3.14157 0.00000 0.00000 -0.00363 -0.00361 3.13801 D32 -3.14157 0.00000 0.00000 -0.00361 -0.00359 3.13803 D33 0.00002 0.00000 0.00000 -0.00432 -0.00428 -0.00426 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.071744 0.001800 NO RMS Displacement 0.021389 0.001200 NO Predicted change in Energy=-3.186032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217469 -0.779637 0.003439 2 1 0 -1.804041 -1.149944 -0.842788 3 1 0 -1.797269 -1.146359 0.858512 4 6 0 -1.217497 0.779590 -0.003428 5 1 0 -1.804040 1.149881 0.842826 6 1 0 -1.797355 1.146283 -0.858475 7 6 0 0.155042 -1.436611 -0.001266 8 1 0 0.132926 -2.525157 -0.003790 9 6 0 0.154987 1.436619 0.001258 10 1 0 0.132833 2.525164 0.003757 11 6 0 1.275977 0.749567 0.001503 12 1 0 2.259081 1.211799 0.004516 13 6 0 1.276007 -0.749517 -0.001503 14 1 0 2.259126 -1.211718 -0.004530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094210 0.000000 3 H 1.096268 1.701317 0.000000 4 C 1.559242 2.184413 2.188231 0.000000 5 H 2.184416 2.851401 2.296303 1.094209 0.000000 6 H 2.188226 2.296291 2.864307 1.096269 1.701318 7 C 1.521652 2.151359 2.152901 2.606802 3.352676 8 H 2.206911 2.519319 2.523945 3.570013 4.239634 9 C 2.606804 3.352687 3.349323 1.521651 2.151335 10 H 3.570017 4.239639 4.235089 2.206914 2.519309 11 C 2.925020 3.715842 3.711313 2.493660 3.217853 12 H 4.006521 4.775428 4.769087 3.503350 4.149162 13 C 2.493663 3.217887 3.215919 2.925019 3.715817 14 H 3.503351 4.149195 4.147705 4.006522 4.775404 6 7 8 9 10 6 H 0.000000 7 C 3.349329 0.000000 8 H 4.235085 1.088773 0.000000 9 C 2.152923 2.873231 3.961840 0.000000 10 H 2.523961 3.961841 5.050326 1.088773 0.000000 11 C 3.215947 2.456803 3.468488 1.314784 2.111759 12 H 4.147736 3.382468 4.299470 2.116073 2.499171 13 C 3.711336 1.314786 2.111762 2.456803 3.468488 14 H 4.769112 2.116071 2.499169 3.382473 4.299475 11 12 13 14 11 C 0.000000 12 H 1.086352 0.000000 13 C 1.499087 2.193908 0.000000 14 H 2.193915 2.423535 1.086353 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220761 -0.779590 0.003438 2 1 0 -1.807348 -1.149874 -0.842789 3 1 0 -1.800576 -1.146290 0.858511 4 6 0 -1.220729 0.779637 -0.003429 5 1 0 -1.807258 1.149950 0.842825 6 1 0 -1.800573 1.146353 -0.858476 7 6 0 0.151724 -1.436618 -0.001267 8 1 0 0.129566 -2.525162 -0.003791 9 6 0 0.151780 1.436613 0.001257 10 1 0 0.129668 2.525159 0.003756 11 6 0 1.272744 0.749518 0.001502 12 1 0 2.255865 1.211712 0.004515 13 6 0 1.272716 -0.749566 -0.001504 14 1 0 2.255817 -1.211806 -0.004532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9816448 4.9718808 2.5619925 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1503869441 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.89D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000003 0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. DSYEVD-2 returned Info= 5857 IAlg= 4 N= 106 NDim= 106 NE2= 7444886 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.412780682 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001251772 0.001724741 0.000510776 2 1 0.002071530 -0.001244991 -0.005683197 3 1 0.002828719 -0.000562143 0.004823350 4 6 0.001250906 -0.001724312 -0.000508208 5 1 0.002069284 0.001244015 0.005683200 6 1 0.002830685 0.000563577 -0.004823090 7 6 -0.031419915 -0.012851854 0.000040768 8 1 0.003653834 -0.000347264 0.000013476 9 6 -0.031421140 0.012851396 -0.000044144 10 1 0.003653357 0.000346994 -0.000012875 11 6 0.022812731 -0.030930747 0.000072182 12 1 -0.001195278 0.004562972 -0.000004733 13 6 0.022808966 0.030929432 -0.000072688 14 1 -0.001195450 -0.004561815 0.000005182 ------------------------------------------------------------------- Cartesian Forces: Max 0.031421140 RMS 0.011421911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025140217 RMS 0.005013725 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99485. Iteration 1 RMS(Cart)= 0.02107598 RMS(Int)= 0.00062271 Iteration 2 RMS(Cart)= 0.00061128 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06776 0.00371 0.00968 0.00000 0.00968 2.07743 R2 2.07165 0.00245 0.00606 0.00000 0.00606 2.07770 R3 2.94654 0.00044 0.00285 0.00000 0.00285 2.94939 R4 2.87550 -0.00539 -0.02049 0.00000 -0.02049 2.85501 R5 2.06775 0.00371 0.00968 0.00000 0.00968 2.07743 R6 2.07165 0.00245 0.00606 0.00000 0.00606 2.07770 R7 2.87550 -0.00539 -0.02049 0.00000 -0.02049 2.85501 R8 2.05748 0.00027 -0.00013 0.00000 -0.00013 2.05735 R9 2.48459 0.02514 0.04694 0.00000 0.04694 2.53152 R10 2.05748 0.00027 -0.00014 0.00000 -0.00014 2.05735 R11 2.48458 0.02514 0.04694 0.00000 0.04694 2.53152 R12 2.05291 0.00086 0.00226 0.00000 0.00226 2.05517 R13 2.83286 -0.01353 -0.06057 0.00000 -0.06057 2.77229 R14 2.05291 0.00086 0.00226 0.00000 0.00226 2.05517 A1 1.77878 0.00279 0.04684 0.00000 0.04684 1.82562 A2 1.91241 0.00021 0.00340 0.00000 0.00340 1.91581 A3 1.91242 -0.00247 -0.02163 0.00000 -0.02163 1.89079 A4 1.91552 -0.00003 0.00091 0.00000 0.00092 1.91644 A5 1.91243 -0.00239 -0.02246 0.00000 -0.02246 1.88998 A6 2.01723 0.00196 -0.00182 0.00000 -0.00182 2.01541 A7 1.91241 0.00021 0.00340 0.00000 0.00340 1.91581 A8 1.91552 -0.00003 0.00092 0.00000 0.00092 1.91644 A9 2.01723 0.00196 -0.00182 0.00000 -0.00182 2.01541 A10 1.77878 0.00279 0.04684 0.00000 0.04684 1.82562 A11 1.91239 -0.00247 -0.02160 0.00000 -0.02160 1.89079 A12 1.91246 -0.00239 -0.02249 0.00000 -0.02249 1.88998 A13 1.99692 0.00395 0.03635 0.00000 0.03635 2.03328 A14 2.14527 -0.00036 0.00471 0.00000 0.00471 2.14998 A15 2.14100 -0.00358 -0.04107 0.00000 -0.04107 2.09993 A16 1.99693 0.00395 0.03635 0.00000 0.03635 2.03328 A17 2.14527 -0.00036 0.00471 0.00000 0.00471 2.14998 A18 2.14099 -0.00358 -0.04106 0.00000 -0.04106 2.09993 A19 2.15224 -0.00396 -0.05227 0.00000 -0.05227 2.09997 A20 2.12066 -0.00160 -0.00292 0.00000 -0.00292 2.11774 A21 2.01028 0.00556 0.05519 0.00000 0.05519 2.06547 A22 2.12066 -0.00160 -0.00292 0.00000 -0.00292 2.11774 A23 2.15223 -0.00396 -0.05226 0.00000 -0.05226 2.09997 A24 2.01029 0.00556 0.05518 0.00000 0.05518 2.06547 D1 1.93118 0.00336 0.05024 0.00000 0.05024 1.98142 D2 -0.00844 -0.00004 -0.00791 0.00000 -0.00791 -0.01635 D3 -2.18155 0.00171 0.02279 0.00000 0.02279 -2.15876 D4 -0.00844 -0.00004 -0.00791 0.00000 -0.00791 -0.01635 D5 -1.94805 -0.00343 -0.06607 0.00000 -0.06606 -2.01412 D6 2.16202 -0.00169 -0.03537 0.00000 -0.03537 2.12665 D7 -2.18151 0.00170 0.02275 0.00000 0.02275 -2.15876 D8 2.16205 -0.00169 -0.03540 0.00000 -0.03540 2.12665 D9 -0.01106 0.00005 -0.00470 0.00000 -0.00470 -0.01576 D10 -0.96361 -0.00033 -0.01279 0.00000 -0.01279 -0.97640 D11 2.17863 -0.00032 -0.01096 0.00000 -0.01096 2.16767 D12 0.97442 0.00044 0.01975 0.00000 0.01975 0.99416 D13 -2.16653 0.00046 0.02158 0.00000 0.02158 -2.14495 D14 -3.13409 -0.00007 0.00147 0.00000 0.00147 -3.13262 D15 0.00815 -0.00006 0.00330 0.00000 0.00330 0.01145 D16 -3.13411 -0.00007 0.00150 0.00000 0.00150 -3.13262 D17 0.00813 -0.00006 0.00332 0.00000 0.00332 0.01145 D18 -0.96365 -0.00033 -0.01275 0.00000 -0.01275 -0.97640 D19 2.17859 -0.00032 -0.01092 0.00000 -0.01092 2.16767 D20 0.97438 0.00044 0.01979 0.00000 0.01979 0.99417 D21 -2.16657 0.00046 0.02162 0.00000 0.02162 -2.14495 D22 -0.00110 0.00004 0.00006 0.00000 0.00006 -0.00105 D23 3.14124 0.00001 -0.00156 0.00000 -0.00156 3.13968 D24 3.14119 0.00005 0.00193 0.00000 0.00193 -3.14007 D25 0.00035 0.00002 0.00031 0.00000 0.00031 0.00065 D26 3.14124 0.00001 -0.00156 0.00000 -0.00156 3.13968 D27 -0.00108 0.00004 0.00004 0.00000 0.00004 -0.00105 D28 0.00035 0.00002 0.00030 0.00000 0.00030 0.00065 D29 3.14121 0.00005 0.00190 0.00000 0.00190 -3.14007 D30 -0.00289 -0.00002 -0.00193 0.00000 -0.00193 -0.00482 D31 3.13801 0.00001 -0.00039 0.00000 -0.00039 3.13762 D32 3.13803 0.00001 -0.00041 0.00000 -0.00041 3.13762 D33 -0.00426 0.00004 0.00114 0.00000 0.00114 -0.00312 Item Value Threshold Converged? Maximum Force 0.025140 0.000450 NO RMS Force 0.005014 0.000300 NO Maximum Displacement 0.071911 0.001800 NO RMS Displacement 0.021122 0.001200 NO Predicted change in Energy=-1.748853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228061 -0.780386 0.004235 2 1 0 -1.795090 -1.156881 -0.859046 3 1 0 -1.780803 -1.148163 0.880625 4 6 0 -1.228090 0.780340 -0.004214 5 1 0 -1.795120 1.156814 0.859076 6 1 0 -1.780860 1.148095 -0.880595 7 6 0 0.135830 -1.430226 -0.003007 8 1 0 0.155245 -2.518750 -0.006012 9 6 0 0.135776 1.430230 0.003007 10 1 0 0.155150 2.518756 0.006013 11 6 0 1.279982 0.733535 0.002948 12 1 0 2.237146 1.249853 0.006515 13 6 0 1.280010 -0.733488 -0.002967 14 1 0 2.237193 -1.249770 -0.006549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099330 0.000000 3 H 1.099474 1.739751 0.000000 4 C 1.560749 2.192043 2.192613 0.000000 5 H 2.192043 2.881862 2.305122 1.099330 0.000000 6 H 2.192613 2.305121 2.893907 1.099474 1.739751 7 C 1.510808 2.129782 2.129283 2.597475 3.341336 8 H 2.221609 2.527085 2.532373 3.577375 4.249949 9 C 2.597475 3.341336 3.330405 1.510808 2.129782 10 H 3.577375 4.249949 4.237824 2.221609 2.527085 11 C 2.929546 3.711170 3.698583 2.508519 3.219996 12 H 4.016160 4.774987 4.760091 3.496916 4.122462 13 C 2.508519 3.219996 3.212673 2.929546 3.711170 14 H 3.496916 4.122461 4.116029 4.016160 4.774987 6 7 8 9 10 6 H 0.000000 7 C 3.330405 0.000000 8 H 4.237824 1.088702 0.000000 9 C 2.129283 2.860462 3.949039 0.000000 10 H 2.532374 3.949039 5.037520 1.088702 0.000000 11 C 3.212672 2.447648 3.441290 1.339624 2.110040 12 H 4.116029 3.405649 4.305443 2.109100 2.438200 13 C 3.698582 1.339624 2.110040 2.447648 3.441290 14 H 4.760091 2.109100 2.438200 3.405649 4.305443 11 12 13 14 11 C 0.000000 12 H 1.087548 0.000000 13 C 1.467035 2.202236 0.000000 14 H 2.202236 2.499657 1.087548 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225474 -0.780359 0.004919 2 1 0 -1.792504 -1.157611 -0.858032 3 1 0 -1.778231 -1.147345 0.881631 4 6 0 -1.225474 0.780359 -0.004919 5 1 0 -1.792504 1.157612 0.858031 6 1 0 -1.778230 1.147345 -0.881631 7 6 0 0.138404 -1.430230 -0.001734 8 1 0 0.157799 -2.518757 -0.003770 9 6 0 0.138404 1.430230 0.001735 10 1 0 0.157799 2.518757 0.003772 11 6 0 1.282597 0.733514 0.002305 12 1 0 2.239771 1.249817 0.005420 13 6 0 1.282597 -0.733514 -0.002305 14 1 0 2.239771 -1.249817 -0.005420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0055571 4.9556786 2.5674571 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0810548089 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000003 -0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415882071 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034809 0.000010482 0.000012471 2 1 -0.000039618 -0.000017445 0.000036967 3 1 0.000017225 -0.000010435 0.000029216 4 6 0.000034808 -0.000010481 -0.000012484 5 1 -0.000039622 0.000017437 -0.000036954 6 1 0.000017226 0.000010441 -0.000029205 7 6 -0.000048875 -0.000030083 -0.000029020 8 1 -0.000008808 -0.000004984 -0.000024527 9 6 -0.000048874 0.000030079 0.000029010 10 1 -0.000008806 0.000004981 0.000024509 11 6 0.000036244 -0.000012812 -0.000031980 12 1 0.000009024 -0.000012320 0.000009556 13 6 0.000036245 0.000012816 0.000031991 14 1 0.000009021 0.000012321 -0.000009551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048875 RMS 0.000025486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054373 RMS 0.000015910 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 ITU= 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00144 0.01282 0.01436 0.01648 0.02006 Eigenvalues --- 0.02030 0.02360 0.02626 0.03443 0.03506 Eigenvalues --- 0.05321 0.06727 0.09952 0.10079 0.11755 Eigenvalues --- 0.12541 0.14150 0.16000 0.16000 0.19306 Eigenvalues --- 0.21934 0.22000 0.26808 0.30703 0.31398 Eigenvalues --- 0.32389 0.32474 0.32526 0.32527 0.34874 Eigenvalues --- 0.34951 0.35066 0.35068 0.35720 0.54279 Eigenvalues --- 0.59769 RFO step: Lambda=-1.44873698D-03 EMin=-1.44344707D-03 I= 1 Eig= -1.44D-03 Dot1= -1.89D-05 I= 1 Stepn= -2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.89D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= -7.04D-08. Quartic linear search produced a step of -0.00094. Iteration 1 RMS(Cart)= 0.02491047 RMS(Int)= 0.00031763 Iteration 2 RMS(Cart)= 0.00038351 RMS(Int)= 0.00009165 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 0.00000 0.00000 -0.00065 -0.00065 2.07678 R2 2.07770 0.00002 0.00000 0.00050 0.00050 2.07820 R3 2.94939 0.00002 0.00000 -0.00055 -0.00064 2.94874 R4 2.85501 -0.00001 0.00000 0.00030 0.00026 2.85528 R5 2.07743 0.00000 0.00000 -0.00065 -0.00065 2.07678 R6 2.07770 0.00002 0.00000 0.00050 0.00050 2.07820 R7 2.85501 -0.00001 0.00000 0.00030 0.00026 2.85528 R8 2.05735 0.00000 0.00000 -0.00004 -0.00004 2.05731 R9 2.53152 0.00005 0.00000 0.00007 0.00012 2.53164 R10 2.05735 0.00000 0.00000 -0.00004 -0.00004 2.05731 R11 2.53152 0.00005 0.00000 0.00007 0.00012 2.53164 R12 2.05517 0.00000 0.00000 0.00003 0.00003 2.05520 R13 2.77229 0.00001 0.00000 0.00028 0.00037 2.77266 R14 2.05517 0.00000 0.00000 0.00003 0.00003 2.05520 A1 1.82562 -0.00001 0.00000 0.00036 0.00031 1.82593 A2 1.91581 0.00000 0.00000 -0.00123 -0.00112 1.91469 A3 1.89079 0.00000 0.00000 0.00104 0.00116 1.89196 A4 1.91644 0.00001 0.00000 0.00151 0.00162 1.91806 A5 1.88998 -0.00001 0.00000 -0.00157 -0.00145 1.88853 A6 2.01541 0.00001 0.00000 -0.00007 -0.00044 2.01497 A7 1.91581 0.00000 0.00000 -0.00124 -0.00113 1.91469 A8 1.91644 0.00001 0.00000 0.00151 0.00162 1.91806 A9 2.01541 0.00001 0.00000 -0.00007 -0.00044 2.01497 A10 1.82562 -0.00001 0.00000 0.00036 0.00031 1.82593 A11 1.89079 0.00000 0.00000 0.00104 0.00116 1.89196 A12 1.88998 -0.00001 0.00000 -0.00157 -0.00145 1.88853 A13 2.03328 0.00000 0.00000 0.00028 0.00037 2.03365 A14 2.14998 -0.00001 0.00000 -0.00032 -0.00055 2.14943 A15 2.09993 0.00001 0.00000 0.00003 0.00012 2.10005 A16 2.03328 0.00000 0.00000 0.00028 0.00037 2.03365 A17 2.14998 -0.00001 0.00000 -0.00032 -0.00055 2.14943 A18 2.09993 0.00001 0.00000 0.00003 0.00012 2.10005 A19 2.09997 0.00002 0.00000 0.00036 0.00041 2.10038 A20 2.11774 0.00000 0.00000 0.00001 -0.00008 2.11766 A21 2.06547 -0.00002 0.00000 -0.00037 -0.00033 2.06514 A22 2.11774 0.00000 0.00000 0.00001 -0.00008 2.11766 A23 2.09997 0.00002 0.00000 0.00036 0.00041 2.10038 A24 2.06547 -0.00002 0.00000 -0.00037 -0.00033 2.06514 D1 1.98142 -0.00003 0.00000 -0.05714 -0.05708 1.92435 D2 -0.01635 -0.00002 0.00000 -0.05772 -0.05772 -0.07407 D3 -2.15876 -0.00003 0.00000 -0.05679 -0.05676 -2.21552 D4 -0.01635 -0.00002 0.00000 -0.05772 -0.05772 -0.07407 D5 -2.01412 -0.00001 0.00000 -0.05830 -0.05836 -2.07248 D6 2.12665 -0.00002 0.00000 -0.05737 -0.05740 2.06925 D7 -2.15876 -0.00003 0.00000 -0.05679 -0.05676 -2.21552 D8 2.12665 -0.00002 0.00000 -0.05737 -0.05740 2.06925 D9 -0.01576 -0.00003 0.00000 -0.05644 -0.05644 -0.07220 D10 -0.97640 0.00002 0.00000 0.03189 0.03185 -0.94454 D11 2.16767 0.00002 0.00000 0.04018 0.04015 2.20782 D12 0.99416 0.00000 0.00000 0.03203 0.03207 1.02623 D13 -2.14495 0.00001 0.00000 0.04033 0.04036 -2.10459 D14 -3.13262 0.00002 0.00000 0.03274 0.03273 -3.09989 D15 0.01145 0.00002 0.00000 0.04103 0.04103 0.05248 D16 -3.13262 0.00002 0.00000 0.03273 0.03273 -3.09989 D17 0.01145 0.00002 0.00000 0.04103 0.04102 0.05247 D18 -0.97640 0.00002 0.00000 0.03188 0.03184 -0.94455 D19 2.16767 0.00002 0.00000 0.04017 0.04014 2.20781 D20 0.99417 0.00000 0.00000 0.03203 0.03206 1.02622 D21 -2.14495 0.00001 0.00000 0.04032 0.04035 -2.10460 D22 -0.00105 0.00000 0.00000 -0.00383 -0.00382 -0.00487 D23 3.13968 0.00000 0.00000 -0.00637 -0.00636 3.13332 D24 -3.14007 0.00000 0.00000 0.00478 0.00477 -3.13530 D25 0.00065 0.00000 0.00000 0.00223 0.00223 0.00289 D26 3.13968 0.00000 0.00000 -0.00636 -0.00636 3.13332 D27 -0.00105 0.00000 0.00000 -0.00382 -0.00382 -0.00486 D28 0.00065 0.00000 0.00000 0.00224 0.00224 0.00289 D29 -3.14007 0.00000 0.00000 0.00478 0.00478 -3.13529 D30 -0.00482 -0.00001 0.00000 -0.01716 -0.01715 -0.02198 D31 3.13762 -0.00001 0.00000 -0.01467 -0.01467 3.12295 D32 3.13762 -0.00001 0.00000 -0.01467 -0.01466 3.12296 D33 -0.00312 -0.00001 0.00000 -0.01217 -0.01217 -0.01529 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.071072 0.001800 NO RMS Displacement 0.024912 0.001200 NO Predicted change in Energy=-5.247517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228026 -0.780010 0.018430 2 1 0 -1.819571 -1.170484 -0.821436 3 1 0 -1.754838 -1.133174 0.916854 4 6 0 -1.228056 0.779964 -0.018409 5 1 0 -1.819599 1.170415 0.821469 6 1 0 -1.754898 1.133110 -0.916822 7 6 0 0.135432 -1.430235 -0.015482 8 1 0 0.154675 -2.518635 -0.031128 9 6 0 0.135378 1.430240 0.015480 10 1 0 0.154581 2.518641 0.031121 11 6 0 1.279627 0.733497 0.014381 12 1 0 2.236951 1.249274 0.031814 13 6 0 1.279654 -0.733450 -0.014397 14 1 0 2.236998 -1.249191 -0.031844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098986 0.000000 3 H 1.099737 1.739895 0.000000 4 C 1.560409 2.190660 2.193698 0.000000 5 H 2.190659 2.859886 2.306472 1.098986 0.000000 6 H 2.193699 2.306475 2.915203 1.099737 1.739895 7 C 1.510947 2.130509 2.128524 2.596938 3.359466 8 H 2.221967 2.517884 2.542520 3.576711 4.270101 9 C 2.596938 3.359468 3.310058 1.510947 2.130508 10 H 3.576711 4.270102 4.214992 2.221967 2.517886 11 C 2.929001 3.732126 3.675173 2.508328 3.232258 12 H 4.015500 4.799858 4.732202 3.497006 4.133446 13 C 2.508328 3.232261 3.199242 2.929001 3.732123 14 H 3.497006 4.133449 4.104660 4.015500 4.799855 6 7 8 9 10 6 H 0.000000 7 C 3.310060 0.000000 8 H 4.214992 1.088682 0.000000 9 C 2.128525 2.860643 3.949197 0.000000 10 H 2.542518 3.949197 5.037660 1.088682 0.000000 11 C 3.199245 2.447818 3.441504 1.339685 2.110153 12 H 4.104663 3.405641 4.305459 2.109413 2.438761 13 C 3.675176 1.339685 2.110153 2.447818 3.441504 14 H 4.732206 2.109413 2.438761 3.405641 4.305459 11 12 13 14 11 C 0.000000 12 H 1.087566 0.000000 13 C 1.467229 2.202214 0.000000 14 H 2.202214 2.499275 1.087566 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225276 -0.779879 0.022589 2 1 0 -1.816821 -1.174827 -0.815182 3 1 0 -1.752100 -1.128226 0.922884 4 6 0 -1.225277 0.779876 -0.022588 5 1 0 -1.816820 1.174821 0.815186 6 1 0 -1.752106 1.128224 -0.922880 7 6 0 0.138171 -1.430300 -0.007836 8 1 0 0.157396 -2.518768 -0.017664 9 6 0 0.138168 1.430300 0.007834 10 1 0 0.157390 2.518768 0.017657 11 6 0 1.282404 0.733541 0.010469 12 1 0 2.239738 1.249387 0.025151 13 6 0 1.282406 -0.733539 -0.010467 14 1 0 2.239741 -1.249382 -0.025150 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0054697 4.9562369 2.5681820 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0872101551 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001015 0.000000 -0.000001 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415934244 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147964 -0.000071270 0.000013576 2 1 -0.000201176 -0.000031507 0.000123171 3 1 0.000098266 0.000058596 0.000144337 4 6 0.000147960 0.000071276 -0.000013462 5 1 -0.000201211 0.000031558 -0.000123223 6 1 0.000098300 -0.000058654 -0.000144390 7 6 -0.000028724 0.000046380 -0.000136815 8 1 -0.000011693 -0.000009317 -0.000092287 9 6 -0.000028692 -0.000046399 0.000136788 10 1 -0.000011688 0.000009312 0.000092393 11 6 0.000013641 -0.000124139 -0.000100547 12 1 -0.000018308 0.000012761 0.000032136 13 6 0.000013671 0.000124171 0.000100460 14 1 -0.000018310 -0.000012767 -0.000032138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201211 RMS 0.000091396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137042 RMS 0.000052182 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 10 ITU= 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- -0.18695 -0.00142 0.01278 0.01304 0.01442 Eigenvalues --- 0.01648 0.02006 0.02042 0.02360 0.03446 Eigenvalues --- 0.03508 0.05321 0.07663 0.09948 0.10070 Eigenvalues --- 0.11967 0.12536 0.15999 0.16000 0.17454 Eigenvalues --- 0.18488 0.21920 0.22000 0.29631 0.31396 Eigenvalues --- 0.31807 0.32467 0.32526 0.32527 0.32576 Eigenvalues --- 0.34902 0.34951 0.35066 0.35067 0.54275 Eigenvalues --- 0.56463 Use linear search instead of GDIIS. RFO step: Lambda=-1.86953931D-01 EMin=-1.86953861D-01 I= 1 Eig= -1.87D-01 Dot1= -2.44D-05 I= 1 Stepn= -2.16D-01 RXN= 2.16D-01 EDone=F I= 2 Eig= -1.42D-03 Dot1= -4.25D-05 I= 2 Stepn= -1.08D-01 RXN= 2.42D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.69D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.42D-01 in eigenvector direction(s). Step.Grad= -1.85D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03173074 RMS(Int)= 0.00095153 Iteration 2 RMS(Cart)= 0.00103157 RMS(Int)= 0.00054404 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00054404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07678 0.00003 0.00000 -0.01595 -0.01595 2.06083 R2 2.07820 0.00005 0.00000 -0.00628 -0.00628 2.07192 R3 2.94874 0.00000 0.00000 0.03932 0.03927 2.98801 R4 2.85528 -0.00006 0.00000 -0.00715 -0.00718 2.84809 R5 2.07678 0.00003 0.00000 -0.01599 -0.01599 2.06079 R6 2.07820 0.00005 0.00000 -0.00624 -0.00624 2.07196 R7 2.85528 -0.00006 0.00000 -0.00715 -0.00718 2.84810 R8 2.05731 0.00001 0.00000 -0.00070 -0.00070 2.05661 R9 2.53164 0.00000 0.00000 -0.02417 -0.02414 2.50750 R10 2.05731 0.00001 0.00000 -0.00070 -0.00070 2.05661 R11 2.53164 0.00000 0.00000 -0.02417 -0.02414 2.50749 R12 2.05520 -0.00001 0.00000 -0.00094 -0.00094 2.05426 R13 2.77266 -0.00010 0.00000 -0.05424 -0.05418 2.71849 R14 2.05520 -0.00001 0.00000 -0.00094 -0.00094 2.05427 A1 1.82593 -0.00001 0.00000 -0.00782 -0.00973 1.81620 A2 1.91469 -0.00002 0.00000 -0.02993 -0.02959 1.88510 A3 1.89196 0.00003 0.00000 0.05347 0.05300 1.94495 A4 1.91806 -0.00002 0.00000 -0.01995 -0.01936 1.89869 A5 1.88853 0.00003 0.00000 0.04535 0.04437 1.93289 A6 2.01497 -0.00001 0.00000 -0.03691 -0.03679 1.97818 A7 1.91469 -0.00002 0.00000 -0.02988 -0.02954 1.88515 A8 1.91806 -0.00002 0.00000 -0.02001 -0.01942 1.89864 A9 2.01497 -0.00001 0.00000 -0.03691 -0.03678 1.97818 A10 1.82593 -0.00001 0.00000 -0.00781 -0.00972 1.81621 A11 1.89196 0.00003 0.00000 0.05351 0.05304 1.94500 A12 1.88853 0.00003 0.00000 0.04531 0.04432 1.93285 A13 2.03365 -0.00001 0.00000 -0.02059 -0.02048 2.01317 A14 2.14943 0.00000 0.00000 0.05341 0.05319 2.20262 A15 2.10005 0.00001 0.00000 -0.03287 -0.03276 2.06729 A16 2.03365 -0.00001 0.00000 -0.02058 -0.02047 2.01318 A17 2.14943 0.00000 0.00000 0.05340 0.05318 2.20261 A18 2.10005 0.00001 0.00000 -0.03287 -0.03277 2.06729 A19 2.10038 -0.00002 0.00000 -0.03490 -0.03485 2.06553 A20 2.11766 0.00000 0.00000 -0.01740 -0.01751 2.10015 A21 2.06514 0.00002 0.00000 0.05231 0.05236 2.11750 A22 2.11766 0.00000 0.00000 -0.01741 -0.01752 2.10015 A23 2.10038 -0.00002 0.00000 -0.03491 -0.03486 2.06552 A24 2.06514 0.00002 0.00000 0.05232 0.05237 2.11751 D1 1.92435 -0.00014 0.00000 -0.06756 -0.06759 1.85675 D2 -0.07407 -0.00010 0.00000 -0.03024 -0.03023 -0.10430 D3 -2.21552 -0.00012 0.00000 -0.04736 -0.04702 -2.26254 D4 -0.07407 -0.00010 0.00000 -0.03024 -0.03023 -0.10430 D5 -2.07248 -0.00007 0.00000 0.00708 0.00713 -2.06535 D6 2.06925 -0.00009 0.00000 -0.01004 -0.00966 2.05959 D7 -2.21552 -0.00012 0.00000 -0.04746 -0.04712 -2.26264 D8 2.06925 -0.00009 0.00000 -0.01014 -0.00976 2.05949 D9 -0.07220 -0.00011 0.00000 -0.02726 -0.02655 -0.09875 D10 -0.94454 0.00005 0.00000 -0.00561 -0.00658 -0.95112 D11 2.20782 0.00006 0.00000 -0.00038 -0.00103 2.20679 D12 1.02623 0.00007 0.00000 0.03458 0.03555 1.06178 D13 -2.10459 0.00008 0.00000 0.03981 0.04109 -2.06350 D14 -3.09989 0.00006 0.00000 0.01790 0.01798 -3.08190 D15 0.05248 0.00008 0.00000 0.02312 0.02353 0.07601 D16 -3.09989 0.00006 0.00000 0.01804 0.01812 -3.08177 D17 0.05247 0.00008 0.00000 0.02328 0.02368 0.07615 D18 -0.94455 0.00005 0.00000 -0.00536 -0.00633 -0.95088 D19 2.20781 0.00006 0.00000 -0.00012 -0.00077 2.20704 D20 1.02622 0.00007 0.00000 0.03483 0.03580 1.06202 D21 -2.10460 0.00008 0.00000 0.04007 0.04136 -2.06324 D22 -0.00487 0.00000 0.00000 -0.00589 -0.00603 -0.01090 D23 3.13332 -0.00001 0.00000 -0.00542 -0.00579 3.12753 D24 -3.13530 0.00001 0.00000 -0.00057 -0.00042 -3.13572 D25 0.00289 0.00000 0.00000 -0.00011 -0.00018 0.00271 D26 3.13332 -0.00001 0.00000 -0.00553 -0.00589 3.12743 D27 -0.00486 0.00000 0.00000 -0.00605 -0.00619 -0.01106 D28 0.00289 0.00000 0.00000 -0.00020 -0.00027 0.00262 D29 -3.13529 0.00001 0.00000 -0.00072 -0.00057 -3.13587 D30 -0.02198 -0.00004 0.00000 -0.00468 -0.00521 -0.02719 D31 3.12295 -0.00003 0.00000 -0.00497 -0.00529 3.11767 D32 3.12296 -0.00003 0.00000 -0.00503 -0.00535 3.11761 D33 -0.01529 -0.00003 0.00000 -0.00532 -0.00543 -0.02072 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.079207 0.001800 NO RMS Displacement 0.031622 0.001200 NO Predicted change in Energy=-4.434196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232230 -0.790161 0.026852 2 1 0 -1.853556 -1.155293 -0.791635 3 1 0 -1.764268 -1.112835 0.929594 4 6 0 -1.232259 0.790115 -0.026792 5 1 0 -1.853662 1.155268 0.791600 6 1 0 -1.764236 1.112711 -0.929620 7 6 0 0.149896 -1.389256 -0.021143 8 1 0 0.185735 -2.476720 -0.044779 9 6 0 0.149845 1.389266 0.021211 10 1 0 0.185646 2.476729 0.044980 11 6 0 1.295052 0.719056 0.018979 12 1 0 2.223611 1.283765 0.043506 13 6 0 1.295080 -0.719002 -0.019063 14 1 0 2.223656 -1.283682 -0.043661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090544 0.000000 3 H 1.096414 1.724065 0.000000 4 C 1.581187 2.180735 2.195205 0.000000 5 H 2.180760 2.800950 2.274054 1.090524 0.000000 6 H 2.195175 2.273952 2.899953 1.096433 1.724066 7 C 1.507146 2.159216 2.155071 2.580706 3.339071 8 H 2.204595 2.542179 2.571400 3.561355 4.248530 9 C 2.580711 3.339029 3.278642 1.507149 2.159234 10 H 3.561358 4.248511 4.179674 2.204602 2.542140 11 C 2.943629 3.752867 3.680283 2.528724 3.271334 12 H 4.030420 4.823873 4.736245 3.491657 4.147326 13 C 2.528729 3.271257 3.227175 2.943627 3.752951 14 H 3.491659 4.147240 4.108521 4.030418 4.823967 6 7 8 9 10 6 H 0.000000 7 C 3.278577 0.000000 8 H 4.179635 1.088311 0.000000 9 C 2.155056 2.778845 3.866716 0.000000 10 H 2.571464 3.866716 4.954263 1.088311 0.000000 11 C 3.227080 2.399577 3.383435 1.326909 2.078671 12 H 4.108425 3.383713 4.278081 2.076568 2.361455 13 C 3.680177 1.326911 2.078673 2.399579 3.383437 14 H 4.736127 2.076568 2.361453 3.383719 4.278088 11 12 13 14 11 C 0.000000 12 H 1.087069 0.000000 13 C 1.438561 2.208429 0.000000 14 H 2.208436 2.568926 1.087070 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235334 -0.789923 0.031991 2 1 0 -1.856655 -1.160382 -0.784102 3 1 0 -1.767405 -1.106658 0.936813 4 6 0 -1.235302 0.789969 -0.031999 5 1 0 -1.856710 1.160495 0.783970 6 1 0 -1.767246 1.106666 -0.936932 7 6 0 0.146770 -1.389371 -0.012049 8 1 0 0.182569 -2.476969 -0.028563 9 6 0 0.146824 1.389369 0.012112 10 1 0 0.182665 2.476962 0.028761 11 6 0 1.292006 0.719115 0.014294 12 1 0 2.220585 1.283937 0.035145 13 6 0 1.291980 -0.719161 -0.014330 14 1 0 2.220535 -1.284026 -0.035209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1762304 4.8863917 2.5920910 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1275498938 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.98D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000003 0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.412404370 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771246 0.019741836 0.001002582 2 1 0.000978829 -0.005604795 -0.004801955 3 1 0.002967708 -0.003153828 0.002918125 4 6 0.001774456 -0.019742163 -0.001025709 5 1 0.000972699 0.005607150 0.004812972 6 1 0.002971571 0.003153137 -0.002906922 7 6 -0.016646583 -0.022767076 -0.000391181 8 1 -0.000545640 -0.001584399 -0.000106187 9 6 -0.016649635 0.022765846 0.000395665 10 1 -0.000546121 0.001584264 0.000103084 11 6 0.009352253 0.009274983 0.000358645 12 1 0.002125019 -0.003126226 0.000040447 13 6 0.009349657 -0.009276119 -0.000361171 14 1 0.002124542 0.003127390 -0.000038396 ------------------------------------------------------------------- Cartesian Forces: Max 0.022767076 RMS 0.008346653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020020891 RMS 0.005078175 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 11 10 ITU= 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99065. Iteration 1 RMS(Cart)= 0.03114424 RMS(Int)= 0.00077131 Iteration 2 RMS(Cart)= 0.00102451 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 0.00492 0.01580 0.00000 0.01580 2.07663 R2 2.07192 0.00189 0.00622 0.00000 0.00622 2.07814 R3 2.98801 -0.00053 -0.03890 0.00000 -0.03890 2.94911 R4 2.84809 -0.00107 0.00712 0.00000 0.00712 2.85521 R5 2.06079 0.00494 0.01584 0.00000 0.01584 2.07663 R6 2.07196 0.00188 0.00618 0.00000 0.00618 2.07814 R7 2.84810 -0.00107 0.00711 0.00000 0.00711 2.85521 R8 2.05661 0.00157 0.00069 0.00000 0.00069 2.05730 R9 2.50750 0.01691 0.02391 0.00000 0.02391 2.53141 R10 2.05661 0.00157 0.00069 0.00000 0.00069 2.05730 R11 2.50749 0.01691 0.02392 0.00000 0.02392 2.53141 R12 2.05426 0.00019 0.00093 0.00000 0.00093 2.05519 R13 2.71849 0.02002 0.05367 0.00000 0.05367 2.77215 R14 2.05427 0.00019 0.00093 0.00000 0.00093 2.05519 A1 1.81620 0.00202 0.00964 0.00000 0.00965 1.82586 A2 1.88510 0.00101 0.02932 0.00000 0.02931 1.91441 A3 1.94495 -0.00657 -0.05250 0.00000 -0.05250 1.89246 A4 1.89869 -0.00033 0.01918 0.00000 0.01918 1.91787 A5 1.93289 -0.00539 -0.04395 0.00000 -0.04394 1.88895 A6 1.97818 0.00886 0.03644 0.00000 0.03644 2.01462 A7 1.88515 0.00101 0.02926 0.00000 0.02926 1.91441 A8 1.89864 -0.00033 0.01924 0.00000 0.01924 1.91787 A9 1.97818 0.00886 0.03644 0.00000 0.03644 2.01462 A10 1.81621 0.00202 0.00963 0.00000 0.00965 1.82586 A11 1.94500 -0.00658 -0.05255 0.00000 -0.05254 1.89245 A12 1.93285 -0.00539 -0.04391 0.00000 -0.04390 1.88895 A13 2.01317 0.00473 0.02029 0.00000 0.02029 2.03346 A14 2.20262 -0.01067 -0.05269 0.00000 -0.05269 2.14993 A15 2.06729 0.00595 0.03246 0.00000 0.03246 2.09975 A16 2.01318 0.00472 0.02028 0.00000 0.02028 2.03346 A17 2.20261 -0.01067 -0.05268 0.00000 -0.05268 2.14993 A18 2.06729 0.00595 0.03246 0.00000 0.03246 2.09975 A19 2.06553 0.00297 0.03453 0.00000 0.03452 2.10005 A20 2.10015 0.00182 0.01735 0.00000 0.01735 2.11750 A21 2.11750 -0.00479 -0.05187 0.00000 -0.05187 2.06563 A22 2.10015 0.00182 0.01735 0.00000 0.01735 2.11750 A23 2.06552 0.00297 0.03453 0.00000 0.03453 2.10005 A24 2.11751 -0.00479 -0.05188 0.00000 -0.05188 2.06563 D1 1.85675 0.00265 0.06696 0.00000 0.06696 1.92371 D2 -0.10430 -0.00005 0.02995 0.00000 0.02995 -0.07435 D3 -2.26254 0.00100 0.04658 0.00000 0.04658 -2.21596 D4 -0.10430 -0.00005 0.02995 0.00000 0.02995 -0.07435 D5 -2.06535 -0.00275 -0.00706 0.00000 -0.00706 -2.07242 D6 2.05959 -0.00170 0.00957 0.00000 0.00957 2.06916 D7 -2.26264 0.00100 0.04668 0.00000 0.04668 -2.21596 D8 2.05949 -0.00170 0.00967 0.00000 0.00967 2.06916 D9 -0.09875 -0.00065 0.02630 0.00000 0.02630 -0.07245 D10 -0.95112 0.00265 0.00652 0.00000 0.00653 -0.94460 D11 2.20679 0.00253 0.00102 0.00000 0.00103 2.20782 D12 1.06178 -0.00215 -0.03522 0.00000 -0.03523 1.02655 D13 -2.06350 -0.00227 -0.04071 0.00000 -0.04072 -2.10422 D14 -3.08190 -0.00022 -0.01782 0.00000 -0.01782 -3.09972 D15 0.07601 -0.00034 -0.02331 0.00000 -0.02331 0.05269 D16 -3.08177 -0.00022 -0.01796 0.00000 -0.01796 -3.09972 D17 0.07615 -0.00034 -0.02346 0.00000 -0.02347 0.05269 D18 -0.95088 0.00265 0.00627 0.00000 0.00628 -0.94460 D19 2.20704 0.00253 0.00077 0.00000 0.00077 2.20781 D20 1.06202 -0.00215 -0.03546 0.00000 -0.03547 1.02655 D21 -2.06324 -0.00227 -0.04097 0.00000 -0.04098 -2.10423 D22 -0.01090 0.00019 0.00597 0.00000 0.00597 -0.00492 D23 3.12753 0.00023 0.00573 0.00000 0.00574 3.13327 D24 -3.13572 0.00008 0.00042 0.00000 0.00042 -3.13530 D25 0.00271 0.00012 0.00018 0.00000 0.00018 0.00289 D26 3.12743 0.00023 0.00583 0.00000 0.00584 3.13327 D27 -0.01106 0.00019 0.00613 0.00000 0.00614 -0.00492 D28 0.00262 0.00012 0.00027 0.00000 0.00027 0.00289 D29 -3.13587 0.00008 0.00057 0.00000 0.00057 -3.13530 D30 -0.02719 0.00016 0.00516 0.00000 0.00516 -0.02202 D31 3.11767 0.00011 0.00524 0.00000 0.00524 3.12291 D32 3.11761 0.00011 0.00530 0.00000 0.00530 3.12291 D33 -0.02072 0.00006 0.00538 0.00000 0.00538 -0.01534 Item Value Threshold Converged? Maximum Force 0.020021 0.000450 NO RMS Force 0.005078 0.000300 NO Maximum Displacement 0.078470 0.001800 NO RMS Displacement 0.031325 0.001200 NO Predicted change in Energy=-8.952688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228073 -0.780105 0.018506 2 1 0 -1.819902 -1.170340 -0.821168 3 1 0 -1.754935 -1.132982 0.916976 4 6 0 -1.228103 0.780059 -0.018485 5 1 0 -1.819931 1.170271 0.821200 6 1 0 -1.754994 1.132916 -0.916945 7 6 0 0.135570 -1.429853 -0.015536 8 1 0 0.154971 -2.518245 -0.031255 9 6 0 0.135517 1.429858 0.015534 10 1 0 0.154877 2.518251 0.031249 11 6 0 1.279776 0.733362 0.014423 12 1 0 2.236844 1.249603 0.031917 13 6 0 1.279803 -0.733315 -0.014439 14 1 0 2.236890 -1.249520 -0.031949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098907 0.000000 3 H 1.099706 1.739759 0.000000 4 C 1.560603 2.190567 2.193710 0.000000 5 H 2.190566 2.859341 2.306159 1.098907 0.000000 6 H 2.193711 2.306161 2.915057 1.099706 1.739759 7 C 1.510912 2.130789 2.128784 2.596791 3.359279 8 H 2.221805 2.518121 2.542801 3.576572 4.269902 9 C 2.596791 3.359280 3.309766 1.510912 2.130788 10 H 3.576572 4.269902 4.214664 2.221805 2.518122 11 C 2.929149 3.732332 3.675230 2.508530 3.232640 12 H 4.015663 4.800111 4.732266 3.496980 4.133604 13 C 2.508530 3.232642 3.199516 2.929149 3.732329 14 H 3.496980 4.133606 4.104718 4.015663 4.800109 6 7 8 9 10 6 H 0.000000 7 C 3.309767 0.000000 8 H 4.214664 1.088679 0.000000 9 C 2.128784 2.859879 3.948428 0.000000 10 H 2.542799 3.948428 5.036884 1.088679 0.000000 11 C 3.199519 2.447367 3.440963 1.339566 2.109860 12 H 4.104720 3.405450 4.305214 2.109108 2.438043 13 C 3.675232 1.339566 2.109860 2.447367 3.440963 14 H 4.732268 2.109108 2.438043 3.405450 4.305214 11 12 13 14 11 C 0.000000 12 H 1.087561 0.000000 13 C 1.466961 2.202281 0.000000 14 H 2.202281 2.499939 1.087561 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225378 -0.779973 0.022675 2 1 0 -1.817207 -1.174690 -0.814901 3 1 0 -1.752253 -1.128021 0.923018 4 6 0 -1.225379 0.779971 -0.022674 5 1 0 -1.817206 1.174686 0.814904 6 1 0 -1.752257 1.128019 -0.923016 7 6 0 0.138254 -1.429918 -0.007875 8 1 0 0.157635 -2.518379 -0.017763 9 6 0 0.138252 1.429918 0.007874 10 1 0 0.157632 2.518379 0.017757 11 6 0 1.282499 0.733406 0.010502 12 1 0 2.239576 1.249716 0.025238 13 6 0 1.282500 -0.733405 -0.010501 14 1 0 2.239578 -1.249713 -0.025238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0070355 4.9555269 2.5683960 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0963937274 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000003 -0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.415934557 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164886 0.000120526 0.000022751 2 1 -0.000187085 -0.000084398 0.000079977 3 1 0.000126000 0.000026734 0.000168521 4 6 0.000164902 -0.000120518 -0.000022846 5 1 -0.000187166 0.000084466 -0.000079928 6 1 0.000126066 -0.000026797 -0.000168472 7 6 -0.000181715 -0.000162204 -0.000138888 8 1 -0.000016011 -0.000023670 -0.000092230 9 6 -0.000181709 0.000162171 0.000138886 10 1 -0.000016010 0.000023663 0.000092305 11 6 0.000094225 -0.000050333 -0.000096968 12 1 -0.000000304 -0.000016992 0.000032245 13 6 0.000094232 0.000050355 0.000096873 14 1 -0.000000311 0.000016997 -0.000032225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187166 RMS 0.000108198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150848 RMS 0.000063294 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 11 10 12 ITU= 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00142 0.00002 0.01283 0.01437 0.01648 Eigenvalues --- 0.02006 0.02040 0.02360 0.03447 0.03510 Eigenvalues --- 0.05323 0.07323 0.09944 0.10073 0.11795 Eigenvalues --- 0.12534 0.13991 0.15999 0.16000 0.17880 Eigenvalues --- 0.21919 0.22000 0.23788 0.31395 0.31585 Eigenvalues --- 0.32466 0.32526 0.32527 0.33285 0.34912 Eigenvalues --- 0.34951 0.35066 0.35077 0.43455 0.54274 Eigenvalues --- 0.79399 RFO step: Lambda=-1.52627405D-03 EMin=-1.42403718D-03 I= 1 Eig= -1.42D-03 Dot1= -8.53D-05 I= 1 Stepn= -2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.53D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= -9.22D-07. Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.02502124 RMS(Int)= 0.00032023 Iteration 2 RMS(Cart)= 0.00038571 RMS(Int)= 0.00009199 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07663 0.00007 0.00000 -0.00071 -0.00071 2.07592 R2 2.07814 0.00007 0.00000 0.00014 0.00014 2.07828 R3 2.94911 -0.00001 0.00000 -0.00645 -0.00654 2.94258 R4 2.85521 -0.00007 0.00000 0.00216 0.00212 2.85733 R5 2.07663 0.00007 0.00000 -0.00071 -0.00071 2.07592 R6 2.07814 0.00007 0.00000 0.00014 0.00014 2.07828 R7 2.85521 -0.00007 0.00000 0.00216 0.00212 2.85733 R8 2.05730 0.00002 0.00000 -0.00045 -0.00045 2.05686 R9 2.53141 0.00015 0.00000 0.00053 0.00057 2.53198 R10 2.05730 0.00002 0.00000 -0.00045 -0.00045 2.05686 R11 2.53141 0.00015 0.00000 0.00053 0.00057 2.53198 R12 2.05519 -0.00001 0.00000 0.00018 0.00018 2.05537 R13 2.77215 0.00007 0.00000 0.00038 0.00047 2.77262 R14 2.05519 -0.00001 0.00000 0.00018 0.00018 2.05537 A1 1.82586 0.00000 0.00000 0.00271 0.00266 1.82852 A2 1.91441 -0.00001 0.00000 -0.00329 -0.00318 1.91122 A3 1.89246 -0.00003 0.00000 0.00223 0.00235 1.89480 A4 1.91787 -0.00002 0.00000 -0.00100 -0.00089 1.91698 A5 1.88895 -0.00002 0.00000 -0.00007 0.00005 1.88900 A6 2.01462 0.00007 0.00000 -0.00020 -0.00058 2.01404 A7 1.91441 -0.00001 0.00000 -0.00329 -0.00318 1.91122 A8 1.91787 -0.00002 0.00000 -0.00100 -0.00089 1.91698 A9 2.01462 0.00007 0.00000 -0.00020 -0.00058 2.01404 A10 1.82586 0.00000 0.00000 0.00271 0.00266 1.82852 A11 1.89245 -0.00003 0.00000 0.00223 0.00235 1.89480 A12 1.88895 -0.00002 0.00000 -0.00007 0.00005 1.88900 A13 2.03346 0.00003 0.00000 0.00235 0.00245 2.03590 A14 2.14993 -0.00010 0.00000 -0.00113 -0.00135 2.14858 A15 2.09975 0.00006 0.00000 -0.00130 -0.00120 2.09854 A16 2.03346 0.00003 0.00000 0.00235 0.00245 2.03590 A17 2.14993 -0.00010 0.00000 -0.00113 -0.00135 2.14858 A18 2.09975 0.00006 0.00000 -0.00130 -0.00120 2.09854 A19 2.10005 0.00000 0.00000 0.00066 0.00070 2.10076 A20 2.11750 0.00002 0.00000 -0.00043 -0.00052 2.11698 A21 2.06563 -0.00002 0.00000 -0.00024 -0.00019 2.06544 A22 2.11750 0.00002 0.00000 -0.00043 -0.00052 2.11698 A23 2.10005 0.00000 0.00000 0.00066 0.00070 2.10076 A24 2.06563 -0.00003 0.00000 -0.00024 -0.00020 2.06544 D1 1.92371 -0.00011 0.00000 -0.05671 -0.05665 1.86706 D2 -0.07435 -0.00010 0.00000 -0.05756 -0.05756 -0.13191 D3 -2.21596 -0.00011 0.00000 -0.05652 -0.05649 -2.27245 D4 -0.07435 -0.00010 0.00000 -0.05756 -0.05756 -0.13191 D5 -2.07242 -0.00009 0.00000 -0.05841 -0.05847 -2.13089 D6 2.06916 -0.00010 0.00000 -0.05737 -0.05740 2.01175 D7 -2.21596 -0.00011 0.00000 -0.05652 -0.05649 -2.27245 D8 2.06916 -0.00010 0.00000 -0.05737 -0.05740 2.01175 D9 -0.07245 -0.00011 0.00000 -0.05633 -0.05633 -0.12879 D10 -0.94460 0.00007 0.00000 0.02994 0.02991 -0.91469 D11 2.20782 0.00008 0.00000 0.03812 0.03808 2.24589 D12 1.02655 0.00005 0.00000 0.03418 0.03421 1.06077 D13 -2.10422 0.00006 0.00000 0.04235 0.04238 -2.06184 D14 -3.09972 0.00006 0.00000 0.03267 0.03267 -3.06705 D15 0.05269 0.00007 0.00000 0.04084 0.04083 0.09353 D16 -3.09972 0.00006 0.00000 0.03267 0.03267 -3.06705 D17 0.05269 0.00007 0.00000 0.04085 0.04084 0.09353 D18 -0.94460 0.00007 0.00000 0.02995 0.02992 -0.91468 D19 2.20781 0.00008 0.00000 0.03813 0.03808 2.24589 D20 1.02655 0.00005 0.00000 0.03418 0.03422 1.06077 D21 -2.10423 0.00006 0.00000 0.04236 0.04239 -2.06184 D22 -0.00492 0.00000 0.00000 -0.00347 -0.00345 -0.00838 D23 3.13327 -0.00001 0.00000 -0.00614 -0.00611 3.12715 D24 -3.13530 0.00001 0.00000 0.00498 0.00498 -3.13033 D25 0.00289 0.00001 0.00000 0.00231 0.00231 0.00520 D26 3.13327 -0.00001 0.00000 -0.00614 -0.00611 3.12715 D27 -0.00492 0.00000 0.00000 -0.00348 -0.00346 -0.00838 D28 0.00289 0.00001 0.00000 0.00231 0.00231 0.00520 D29 -3.13530 0.00001 0.00000 0.00497 0.00497 -3.13033 D30 -0.02202 -0.00004 0.00000 -0.01751 -0.01748 -0.03950 D31 3.12291 -0.00003 0.00000 -0.01489 -0.01487 3.10804 D32 3.12291 -0.00003 0.00000 -0.01490 -0.01488 3.10804 D33 -0.01534 -0.00003 0.00000 -0.01228 -0.01227 -0.02761 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.071176 0.001800 NO RMS Displacement 0.025027 0.001200 NO Predicted change in Energy=-1.183385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228285 -0.777911 0.032638 2 1 0 -1.844399 -1.179266 -0.783504 3 1 0 -1.729105 -1.112822 0.952708 4 6 0 -1.228314 0.777865 -0.032617 5 1 0 -1.844431 1.179196 0.783535 6 1 0 -1.729162 1.112758 -0.952679 7 6 0 0.134812 -1.429472 -0.028015 8 1 0 0.155070 -2.517356 -0.056352 9 6 0 0.134759 1.429476 0.028014 10 1 0 0.154976 2.517361 0.056354 11 6 0 1.279485 0.733168 0.025962 12 1 0 2.236673 1.248720 0.057442 13 6 0 1.279512 -0.733120 -0.025982 14 1 0 2.236719 -1.248636 -0.057476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098531 0.000000 3 H 1.099780 1.741304 0.000000 4 C 1.557144 2.184892 2.190058 0.000000 5 H 2.184892 2.831600 2.301144 1.098531 0.000000 6 H 2.190059 2.301147 2.929796 1.099779 1.741304 7 C 1.512033 2.133223 2.129853 2.594315 3.373598 8 H 2.224243 2.513386 2.557545 3.573905 4.285780 9 C 2.594315 3.373598 3.285168 1.512033 2.133224 10 H 3.573904 4.285781 4.187056 2.224243 2.513386 11 C 2.927851 3.751171 3.649404 2.508881 3.245259 12 H 4.014197 4.822598 4.701677 3.497992 4.145775 13 C 2.508881 3.245258 3.186500 2.927851 3.751172 14 H 3.497992 4.145775 4.094713 4.014197 4.822598 6 7 8 9 10 6 H 0.000000 7 C 3.285169 0.000000 8 H 4.187058 1.088442 0.000000 9 C 2.129852 2.859497 3.947786 0.000000 10 H 2.557544 3.947786 5.035978 1.088442 0.000000 11 C 3.186499 2.447488 3.440492 1.339868 2.109215 12 H 4.094712 3.405559 4.304572 2.109877 2.437809 13 C 3.649404 1.339868 2.109215 2.447488 3.440492 14 H 4.701678 2.109877 2.437809 3.405558 4.304572 11 12 13 14 11 C 0.000000 12 H 1.087655 0.000000 13 C 1.467208 2.202455 0.000000 14 H 2.202454 2.499998 1.087655 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225299 -0.777531 0.040367 2 1 0 -1.841412 -1.186980 -0.771746 3 1 0 -1.726131 -1.103263 0.963720 4 6 0 -1.225307 0.777518 -0.040367 5 1 0 -1.841425 1.186960 0.771746 6 1 0 -1.726142 1.103246 -0.963720 7 6 0 0.137790 -1.429681 -0.013788 8 1 0 0.158033 -2.517794 -0.031298 9 6 0 0.137774 1.429683 0.013788 10 1 0 0.158006 2.517795 0.031301 11 6 0 1.282491 0.733373 0.018675 12 1 0 2.239685 1.249200 0.045031 13 6 0 1.282499 -0.733360 -0.018675 14 1 0 2.239699 -1.249176 -0.045030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0127001 4.9533118 2.5707661 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1334629648 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001074 0.000000 -0.000002 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.416042259 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000769511 -0.001039065 0.000027106 2 1 -0.000304116 -0.000438152 0.000317142 3 1 0.000219694 -0.000326837 0.000230042 4 6 0.000769462 0.001039061 -0.000026832 5 1 -0.000303929 0.000438139 -0.000317336 6 1 0.000219505 0.000326760 -0.000230253 7 6 -0.000243124 0.000176607 -0.000211302 8 1 -0.000201740 -0.000154959 -0.000169522 9 6 -0.000242945 -0.000176591 0.000211522 10 1 -0.000201676 0.000154922 0.000169431 11 6 -0.000151506 -0.000165730 -0.000193633 12 1 -0.000088924 0.000002817 0.000050379 13 6 -0.000151266 0.000165886 0.000193690 14 1 -0.000088947 -0.000002858 -0.000050435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039065 RMS 0.000351341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616968 RMS 0.000274381 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 11 10 12 13 ITU= 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- -0.08886 0.00001 0.01283 0.01436 0.01647 Eigenvalues --- 0.02006 0.02040 0.02360 0.03464 0.03518 Eigenvalues --- 0.05334 0.06821 0.09927 0.10051 0.12094 Eigenvalues --- 0.12525 0.13299 0.15997 0.16000 0.17558 Eigenvalues --- 0.21891 0.21999 0.23750 0.31126 0.31389 Eigenvalues --- 0.32468 0.32526 0.32527 0.32803 0.34909 Eigenvalues --- 0.34951 0.35066 0.35077 0.44311 0.54262 Eigenvalues --- 0.78022 Eigenvalue 2 is 6.78D-06 Eigenvector: D5 D2 D4 D8 D6 1 -0.26644 -0.26271 -0.26271 -0.26203 -0.26196 D1 D7 D3 D9 D21 1 -0.25899 -0.25830 -0.25824 -0.25755 0.21284 Use linear search instead of GDIIS. RFO step: Lambda=-8.89137394D-02 EMin=-8.88612745D-02 I= 1 Eig= -8.89D-02 Dot1= -4.67D-04 I= 1 Stepn= -2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.67D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= 1.79D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04013197 RMS(Int)= 0.00051766 Iteration 2 RMS(Cart)= 0.00048457 RMS(Int)= 0.00025986 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07592 0.00009 0.00000 0.00917 0.00917 2.08510 R2 2.07828 0.00019 0.00000 0.01613 0.01613 2.09441 R3 2.94258 0.00162 0.00000 0.12941 0.12926 3.07184 R4 2.85733 -0.00069 0.00000 -0.05645 -0.05651 2.80082 R5 2.07592 0.00009 0.00000 0.00915 0.00915 2.08507 R6 2.07828 0.00019 0.00000 0.01615 0.01615 2.09443 R7 2.85733 -0.00069 0.00000 -0.05645 -0.05650 2.80083 R8 2.05686 0.00016 0.00000 0.01064 0.01064 2.06750 R9 2.53198 -0.00011 0.00000 -0.00619 -0.00612 2.52587 R10 2.05686 0.00016 0.00000 0.01064 0.01064 2.06750 R11 2.53198 -0.00011 0.00000 -0.00620 -0.00612 2.52586 R12 2.05537 -0.00008 0.00000 -0.00415 -0.00415 2.05122 R13 2.77262 0.00001 0.00000 -0.01383 -0.01369 2.75894 R14 2.05537 -0.00008 0.00000 -0.00415 -0.00415 2.05122 A1 1.82852 -0.00018 0.00000 -0.02950 -0.03072 1.79780 A2 1.91122 0.00026 0.00000 0.03715 0.03700 1.94822 A3 1.89480 -0.00015 0.00000 -0.01781 -0.01767 1.87714 A4 1.91698 0.00029 0.00000 0.04257 0.04237 1.95934 A5 1.88900 -0.00016 0.00000 -0.02170 -0.02151 1.86749 A6 2.01404 -0.00007 0.00000 -0.01361 -0.01368 2.00036 A7 1.91122 0.00026 0.00000 0.03715 0.03700 1.94822 A8 1.91698 0.00028 0.00000 0.04256 0.04236 1.95934 A9 2.01404 -0.00007 0.00000 -0.01360 -0.01367 2.00037 A10 1.82852 -0.00018 0.00000 -0.02949 -0.03072 1.79780 A11 1.89480 -0.00015 0.00000 -0.01784 -0.01769 1.87711 A12 1.88900 -0.00016 0.00000 -0.02167 -0.02148 1.86752 A13 2.03590 -0.00014 0.00000 -0.03651 -0.03647 1.99943 A14 2.14858 -0.00013 0.00000 0.00565 0.00558 2.15416 A15 2.09854 0.00027 0.00000 0.03084 0.03088 2.12943 A16 2.03590 -0.00014 0.00000 -0.03650 -0.03646 1.99944 A17 2.14858 -0.00013 0.00000 0.00565 0.00557 2.15415 A18 2.09854 0.00027 0.00000 0.03084 0.03088 2.12942 A19 2.10076 -0.00014 0.00000 -0.00831 -0.00837 2.09238 A20 2.11698 0.00018 0.00000 0.00741 0.00754 2.12451 A21 2.06544 -0.00004 0.00000 0.00090 0.00084 2.06627 A22 2.11698 0.00018 0.00000 0.00741 0.00753 2.12451 A23 2.10076 -0.00014 0.00000 -0.00831 -0.00838 2.09238 A24 2.06544 -0.00004 0.00000 0.00091 0.00084 2.06628 D1 1.86706 -0.00010 0.00000 -0.00111 -0.00055 1.86651 D2 -0.13191 -0.00019 0.00000 -0.01007 -0.01009 -0.14200 D3 -2.27245 -0.00015 0.00000 -0.00517 -0.00489 -2.27734 D4 -0.13191 -0.00019 0.00000 -0.01007 -0.01009 -0.14200 D5 -2.13089 -0.00028 0.00000 -0.01903 -0.01962 -2.15051 D6 2.01175 -0.00024 0.00000 -0.01413 -0.01442 1.99733 D7 -2.27245 -0.00015 0.00000 -0.00514 -0.00486 -2.27731 D8 2.01175 -0.00024 0.00000 -0.01409 -0.01439 1.99736 D9 -0.12879 -0.00020 0.00000 -0.00919 -0.00919 -0.13798 D10 -0.91469 0.00028 0.00000 0.03119 0.03096 -0.88373 D11 2.24589 0.00030 0.00000 0.03170 0.03148 2.27738 D12 1.06077 -0.00009 0.00000 -0.02320 -0.02303 1.03774 D13 -2.06184 -0.00007 0.00000 -0.02269 -0.02250 -2.08434 D14 -3.06705 0.00011 0.00000 0.00602 0.00597 -3.06108 D15 0.09353 0.00013 0.00000 0.00654 0.00650 0.10002 D16 -3.06705 0.00011 0.00000 0.00596 0.00590 -3.06115 D17 0.09353 0.00013 0.00000 0.00648 0.00644 0.09997 D18 -0.91468 0.00028 0.00000 0.03111 0.03087 -0.88381 D19 2.24589 0.00030 0.00000 0.03163 0.03141 2.27730 D20 1.06077 -0.00009 0.00000 -0.02329 -0.02311 1.03766 D21 -2.06184 -0.00007 0.00000 -0.02276 -0.02258 -2.08441 D22 -0.00838 -0.00003 0.00000 -0.00204 -0.00213 -0.01050 D23 3.12715 -0.00003 0.00000 -0.00205 -0.00215 3.12500 D24 -3.13033 0.00000 0.00000 -0.00079 -0.00084 -3.13117 D25 0.00520 -0.00001 0.00000 -0.00081 -0.00086 0.00434 D26 3.12715 -0.00003 0.00000 -0.00204 -0.00213 3.12502 D27 -0.00838 -0.00003 0.00000 -0.00198 -0.00206 -0.01044 D28 0.00520 -0.00001 0.00000 -0.00078 -0.00083 0.00437 D29 -3.13033 0.00000 0.00000 -0.00072 -0.00077 -3.13110 D30 -0.03950 -0.00007 0.00000 -0.00363 -0.00372 -0.04322 D31 3.10804 -0.00007 0.00000 -0.00359 -0.00367 3.10437 D32 3.10804 -0.00007 0.00000 -0.00354 -0.00362 3.10441 D33 -0.02761 -0.00006 0.00000 -0.00350 -0.00357 -0.03118 Item Value Threshold Converged? Maximum Force 0.001617 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.147093 0.001800 NO RMS Displacement 0.040214 0.001200 NO Predicted change in Energy=-2.541093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213922 -0.811968 0.036731 2 1 0 -1.824470 -1.255429 -0.768274 3 1 0 -1.701615 -1.190660 0.957117 4 6 0 -1.213951 0.811920 -0.036711 5 1 0 -1.824463 1.255353 0.768320 6 1 0 -1.701718 1.190590 -0.957079 7 6 0 0.130357 -1.432780 -0.028191 8 1 0 0.125184 -2.526416 -0.058673 9 6 0 0.130306 1.432790 0.028174 10 1 0 0.125101 2.526427 0.058592 11 6 0 1.266957 0.729515 0.026874 12 1 0 2.221757 1.244718 0.060740 13 6 0 1.266986 -0.729462 -0.026857 14 1 0 2.221801 -1.244636 -0.060734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103385 0.000000 3 H 1.108315 1.730971 0.000000 4 C 1.625548 2.276367 2.288195 0.000000 5 H 2.276358 2.943663 2.456362 1.103374 0.000000 6 H 2.288196 2.456364 3.055240 1.108325 1.730972 7 C 1.482129 2.097743 2.094176 2.616469 3.417866 8 H 2.177530 2.433124 2.480579 3.596978 4.334377 9 C 2.616479 3.417894 3.331870 1.482133 2.097719 10 H 3.596991 4.334394 4.238038 2.177539 2.433134 11 C 2.920792 3.758881 3.655796 2.483091 3.222287 12 H 4.004300 4.828038 4.703977 3.464231 4.107637 13 C 2.483093 3.222335 3.161250 2.920788 3.758837 14 H 3.464230 4.107680 4.053656 4.004296 4.827994 6 7 8 9 10 6 H 0.000000 7 C 3.331876 0.000000 8 H 4.238023 1.094073 0.000000 9 C 2.094206 2.866124 3.960162 0.000000 10 H 2.480587 3.960161 5.054204 1.094072 0.000000 11 C 3.161295 2.443442 3.451384 1.336628 2.129257 12 H 4.053707 3.398655 4.316403 2.100142 2.457386 13 C 3.655833 1.336632 2.129265 2.443440 3.451379 14 H 4.704015 2.100142 2.457390 3.398656 4.316399 11 12 13 14 11 C 0.000000 12 H 1.085460 0.000000 13 C 1.459966 2.194686 0.000000 14 H 2.194691 2.492316 1.085460 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811771 1.210250 0.043186 2 1 0 -1.261683 1.820753 -0.758266 3 1 0 -1.183174 1.697909 0.966556 4 6 0 0.811482 1.210439 -0.043175 5 1 0 1.261247 1.820997 0.758301 6 1 0 1.182768 1.698242 -0.966528 7 6 0 -1.432946 -0.134089 -0.016792 8 1 0 -2.526791 -0.129025 -0.038571 9 6 0 1.432981 -0.133757 0.016770 10 1 0 2.526825 -0.128443 0.038484 11 6 0 0.729830 -1.270477 0.021067 12 1 0 1.245381 -2.225225 0.050834 13 6 0 -0.729528 -1.270649 -0.021053 14 1 0 -1.244861 -2.225515 -0.050827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0594079 4.9063904 2.5696994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1211374219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707146 -0.000640 0.000638 0.707067 Ang= -89.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.411642385 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015856043 0.021737142 0.000348669 2 1 -0.000652277 0.006801167 -0.000036658 3 1 0.000226366 0.008190712 -0.001652529 4 6 -0.015854374 -0.021736658 -0.000355463 5 1 -0.000657557 -0.006799067 0.000041186 6 1 0.000231185 -0.008191110 0.001657316 7 6 0.006250756 -0.008349113 -0.001047440 8 1 0.004302244 0.003058016 -0.000043607 9 6 0.006245970 0.008348528 0.001043791 10 1 0.004301047 -0.003057318 0.000045369 11 6 0.003995903 0.003784287 0.000132459 12 1 0.001737820 0.000113355 0.000107144 13 6 0.003990822 -0.003787265 -0.000133043 14 1 0.001738137 -0.000112678 -0.000107194 ------------------------------------------------------------------- Cartesian Forces: Max 0.021737142 RMS 0.006940543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030014068 RMS 0.005355567 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 11 10 12 14 13 ITU= 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95448. Iteration 1 RMS(Cart)= 0.03841100 RMS(Int)= 0.00040831 Iteration 2 RMS(Cart)= 0.00043405 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08510 -0.00235 -0.00876 0.00000 -0.00876 2.07634 R2 2.09441 -0.00427 -0.01540 0.00000 -0.01540 2.07902 R3 3.07184 -0.03001 -0.12338 0.00000 -0.12337 2.94847 R4 2.80082 0.01763 0.05394 0.00000 0.05394 2.85476 R5 2.08507 -0.00234 -0.00873 0.00000 -0.00873 2.07634 R6 2.09443 -0.00428 -0.01541 0.00000 -0.01541 2.07902 R7 2.80083 0.01763 0.05393 0.00000 0.05393 2.85476 R8 2.06750 -0.00308 -0.01016 0.00000 -0.01016 2.05734 R9 2.52587 0.00409 0.00584 0.00000 0.00583 2.53170 R10 2.06750 -0.00308 -0.01016 0.00000 -0.01016 2.05734 R11 2.52586 0.00410 0.00584 0.00000 0.00584 2.53170 R12 2.05122 0.00159 0.00396 0.00000 0.00396 2.05518 R13 2.75894 0.00244 0.01306 0.00000 0.01306 2.77199 R14 2.05122 0.00159 0.00396 0.00000 0.00396 2.05518 A1 1.79780 0.00299 0.02932 0.00000 0.02938 1.82717 A2 1.94822 -0.00517 -0.03531 0.00000 -0.03531 1.91291 A3 1.87714 0.00318 0.01686 0.00000 0.01686 1.89399 A4 1.95934 -0.00563 -0.04044 0.00000 -0.04043 1.91891 A5 1.86749 0.00335 0.02053 0.00000 0.02052 1.88801 A6 2.00036 0.00194 0.01306 0.00000 0.01306 2.01342 A7 1.94822 -0.00518 -0.03531 0.00000 -0.03531 1.91291 A8 1.95934 -0.00563 -0.04043 0.00000 -0.04042 1.91892 A9 2.00037 0.00194 0.01305 0.00000 0.01306 2.01342 A10 1.79780 0.00299 0.02932 0.00000 0.02937 1.82717 A11 1.87711 0.00319 0.01689 0.00000 0.01688 1.89399 A12 1.86752 0.00335 0.02050 0.00000 0.02050 1.88801 A13 1.99943 0.00400 0.03481 0.00000 0.03481 2.03424 A14 2.15416 0.00088 -0.00532 0.00000 -0.00532 2.14884 A15 2.12943 -0.00488 -0.02948 0.00000 -0.02948 2.09995 A16 1.99944 0.00400 0.03480 0.00000 0.03480 2.03424 A17 2.15415 0.00089 -0.00532 0.00000 -0.00532 2.14884 A18 2.12942 -0.00488 -0.02947 0.00000 -0.02947 2.09995 A19 2.09238 0.00215 0.00799 0.00000 0.00799 2.10038 A20 2.12451 -0.00282 -0.00719 0.00000 -0.00720 2.11732 A21 2.06627 0.00066 -0.00080 0.00000 -0.00080 2.06548 A22 2.12451 -0.00282 -0.00719 0.00000 -0.00720 2.11732 A23 2.09238 0.00215 0.00800 0.00000 0.00800 2.10038 A24 2.06628 0.00066 -0.00081 0.00000 -0.00080 2.06548 D1 1.86651 -0.00310 0.00053 0.00000 0.00050 1.86701 D2 -0.14200 0.00000 0.00963 0.00000 0.00963 -0.13237 D3 -2.27734 -0.00148 0.00466 0.00000 0.00465 -2.27269 D4 -0.14200 0.00000 0.00963 0.00000 0.00963 -0.13237 D5 -2.15051 0.00311 0.01873 0.00000 0.01876 -2.13176 D6 1.99733 0.00162 0.01377 0.00000 0.01378 2.01111 D7 -2.27731 -0.00149 0.00463 0.00000 0.00462 -2.27269 D8 1.99736 0.00162 0.01374 0.00000 0.01375 2.01111 D9 -0.13798 0.00013 0.00877 0.00000 0.00877 -0.12921 D10 -0.88373 -0.00284 -0.02955 0.00000 -0.02954 -0.91327 D11 2.27738 -0.00275 -0.03005 0.00000 -0.03004 2.24734 D12 1.03774 0.00347 0.02198 0.00000 0.02197 1.05971 D13 -2.08434 0.00355 0.02148 0.00000 0.02147 -2.06287 D14 -3.06108 0.00008 -0.00570 0.00000 -0.00570 -3.06678 D15 0.10002 0.00016 -0.00620 0.00000 -0.00620 0.09382 D16 -3.06115 0.00008 -0.00563 0.00000 -0.00563 -3.06678 D17 0.09997 0.00016 -0.00615 0.00000 -0.00614 0.09382 D18 -0.88381 -0.00284 -0.02947 0.00000 -0.02946 -0.91327 D19 2.27730 -0.00275 -0.02998 0.00000 -0.02997 2.24733 D20 1.03766 0.00347 0.02206 0.00000 0.02205 1.05971 D21 -2.08441 0.00355 0.02155 0.00000 0.02154 -2.06287 D22 -0.01050 0.00034 0.00203 0.00000 0.00203 -0.00847 D23 3.12500 0.00031 0.00205 0.00000 0.00205 3.12706 D24 -3.13117 0.00033 0.00080 0.00000 0.00080 -3.13036 D25 0.00434 0.00030 0.00082 0.00000 0.00083 0.00516 D26 3.12502 0.00031 0.00203 0.00000 0.00204 3.12706 D27 -0.01044 0.00034 0.00197 0.00000 0.00197 -0.00847 D28 0.00437 0.00030 0.00080 0.00000 0.00080 0.00517 D29 -3.13110 0.00033 0.00073 0.00000 0.00073 -3.13036 D30 -0.04322 0.00021 0.00355 0.00000 0.00356 -0.03966 D31 3.10437 0.00024 0.00350 0.00000 0.00350 3.10787 D32 3.10441 0.00023 0.00346 0.00000 0.00346 3.10787 D33 -0.03118 0.00026 0.00341 0.00000 0.00341 -0.02777 Item Value Threshold Converged? Maximum Force 0.030014 0.000450 NO RMS Force 0.005356 0.000300 NO Maximum Displacement 0.140384 0.001800 NO RMS Displacement 0.038385 0.001200 NO Predicted change in Energy=-1.242881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227630 -0.779464 0.032822 2 1 0 -1.843520 -1.182750 -0.782835 3 1 0 -1.727884 -1.116372 0.952936 4 6 0 -1.227660 0.779417 -0.032801 5 1 0 -1.843551 1.182679 0.782867 6 1 0 -1.727942 1.116308 -0.952906 7 6 0 0.134622 -1.429615 -0.028025 8 1 0 0.153724 -2.517774 -0.056460 9 6 0 0.134569 1.429620 0.028023 10 1 0 0.153631 2.517780 0.056458 11 6 0 1.278930 0.733000 0.026004 12 1 0 2.236008 1.248539 0.057592 13 6 0 1.278958 -0.732952 -0.026022 14 1 0 2.236054 -1.248455 -0.057623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098752 0.000000 3 H 1.100168 1.740884 0.000000 4 C 1.560261 2.189049 2.194519 0.000000 5 H 2.189048 2.836666 2.308232 1.098752 0.000000 6 H 2.194520 2.308235 2.935488 1.100168 1.740884 7 C 1.510673 2.131603 2.128223 2.595315 3.375618 8 H 2.222124 2.509760 2.554067 3.574948 4.287999 9 C 2.595315 3.375619 3.287289 1.510673 2.131602 10 H 3.574948 4.288000 4.189370 2.222124 2.509760 11 C 2.927531 3.751535 3.649700 2.507710 3.244217 12 H 4.013751 4.822866 4.701796 3.496462 4.144052 13 C 2.507710 3.244218 3.185351 2.927531 3.751534 14 H 3.496462 4.144054 4.092857 4.013751 4.822864 6 7 8 9 10 6 H 0.000000 7 C 3.287290 0.000000 8 H 4.189372 1.088698 0.000000 9 C 2.128223 2.859785 3.948345 0.000000 10 H 2.554067 3.948345 5.036820 1.088698 0.000000 11 C 3.185353 2.447298 3.440991 1.339719 2.110134 12 H 4.092859 3.405241 4.305117 2.109434 2.438703 13 C 3.649702 1.339719 2.110134 2.447298 3.440991 14 H 4.701798 2.109434 2.438703 3.405241 4.305117 11 12 13 14 11 C 0.000000 12 H 1.087555 0.000000 13 C 1.466875 2.202100 0.000000 14 H 2.202100 2.499651 1.087555 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224628 -0.779079 0.040498 2 1 0 -1.840519 -1.190380 -0.771146 3 1 0 -1.724895 -1.106887 0.963886 4 6 0 -1.224629 0.779078 -0.040497 5 1 0 -1.840518 1.190377 0.771148 6 1 0 -1.724898 1.106886 -0.963884 7 6 0 0.137613 -1.429825 -0.013922 8 1 0 0.156696 -2.518211 -0.031623 9 6 0 0.137612 1.429825 0.013921 10 1 0 0.156693 2.518211 0.031622 11 6 0 1.281961 0.733198 0.018782 12 1 0 2.239048 1.249006 0.045291 13 6 0 1.281961 -0.733196 -0.018782 14 1 0 2.239049 -1.249003 -0.045289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0078809 4.9579900 2.5707381 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1305881693 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000000 0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707148 0.000612 -0.000610 -0.707065 Ang= 89.99 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.416052823 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055174 0.000221455 0.000030943 2 1 -0.000311780 -0.000088092 0.000306639 3 1 0.000229547 0.000084473 0.000130391 4 6 0.000055189 -0.000221438 -0.000031026 5 1 -0.000311843 0.000088168 -0.000306609 6 1 0.000229586 -0.000084556 -0.000130367 7 6 0.000000732 -0.000203343 -0.000244742 8 1 -0.000002852 0.000001485 -0.000163770 9 6 0.000000699 0.000203327 0.000244821 10 1 -0.000002841 -0.000001484 0.000163753 11 6 0.000035579 0.000014026 -0.000179784 12 1 -0.000006379 0.000007989 0.000052776 13 6 0.000035577 -0.000014012 0.000179809 14 1 -0.000006387 -0.000007997 -0.000052833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311843 RMS 0.000153324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246120 RMS 0.000090314 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 5 9 11 10 12 14 13 15 ITU= 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00138 0.00418 0.01283 0.01448 0.01648 Eigenvalues --- 0.02007 0.02056 0.02360 0.03466 0.03518 Eigenvalues --- 0.05326 0.06348 0.09930 0.10053 0.12523 Eigenvalues --- 0.12936 0.13863 0.15997 0.16000 0.18652 Eigenvalues --- 0.21820 0.21887 0.21999 0.28965 0.31389 Eigenvalues --- 0.32022 0.32491 0.32526 0.32527 0.34894 Eigenvalues --- 0.34951 0.35066 0.35085 0.45006 0.54265 Eigenvalues --- 0.78054 RFO step: Lambda=-1.67210928D-03 EMin=-1.38276151D-03 Quartic linear search produced a step of -0.00377. Iteration 1 RMS(Cart)= 0.05870524 RMS(Int)= 0.00177536 Iteration 2 RMS(Cart)= 0.00212525 RMS(Int)= 0.00051377 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00051377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07634 -0.00002 0.00000 -0.01119 -0.01119 2.06515 R2 2.07902 -0.00002 0.00000 -0.00830 -0.00830 2.07072 R3 2.94847 -0.00010 -0.00002 0.01121 0.01069 2.95916 R4 2.85476 0.00008 0.00001 0.01157 0.01139 2.86614 R5 2.07634 -0.00002 0.00000 -0.01119 -0.01119 2.06515 R6 2.07902 -0.00002 0.00000 -0.00830 -0.00830 2.07072 R7 2.85476 0.00008 0.00001 0.01157 0.01139 2.86615 R8 2.05734 0.00000 0.00000 0.00003 0.00003 2.05737 R9 2.53170 0.00007 0.00000 -0.00181 -0.00155 2.53015 R10 2.05734 0.00000 0.00000 0.00003 0.00003 2.05737 R11 2.53170 0.00007 0.00000 -0.00181 -0.00155 2.53015 R12 2.05518 0.00000 0.00000 -0.00026 -0.00026 2.05493 R13 2.77199 0.00011 0.00000 0.00587 0.00634 2.77833 R14 2.05518 0.00000 0.00000 -0.00026 -0.00026 2.05493 A1 1.82717 -0.00004 0.00001 -0.00290 -0.00316 1.82401 A2 1.91291 -0.00002 -0.00001 -0.00058 0.00014 1.91306 A3 1.89399 0.00000 0.00000 0.00357 0.00416 1.89815 A4 1.91891 -0.00001 -0.00001 0.00426 0.00470 1.92362 A5 1.88801 0.00000 0.00000 -0.00056 0.00021 1.88822 A6 2.01342 0.00006 0.00000 -0.00374 -0.00582 2.00760 A7 1.91291 -0.00002 -0.00001 -0.00059 0.00013 1.91304 A8 1.91892 -0.00002 -0.00001 0.00427 0.00471 1.92363 A9 2.01342 0.00006 0.00000 -0.00374 -0.00582 2.00760 A10 1.82717 -0.00004 0.00001 -0.00290 -0.00316 1.82401 A11 1.89399 0.00000 0.00000 0.00357 0.00415 1.89815 A12 1.88801 0.00000 0.00000 -0.00056 0.00021 1.88823 A13 2.03424 0.00005 0.00001 0.01849 0.01902 2.05326 A14 2.14884 -0.00009 0.00000 -0.00761 -0.00881 2.14003 A15 2.09995 0.00004 -0.00001 -0.01117 -0.01064 2.08931 A16 2.03424 0.00005 0.00001 0.01849 0.01902 2.05326 A17 2.14884 -0.00009 0.00000 -0.00761 -0.00881 2.14003 A18 2.09995 0.00004 -0.00001 -0.01117 -0.01064 2.08931 A19 2.10038 -0.00002 0.00000 -0.00798 -0.00774 2.09264 A20 2.11732 0.00002 0.00000 0.00400 0.00350 2.12082 A21 2.06548 0.00000 0.00000 0.00395 0.00419 2.06967 A22 2.11732 0.00002 0.00000 0.00400 0.00350 2.12082 A23 2.10038 -0.00002 0.00000 -0.00798 -0.00773 2.09264 A24 2.06548 0.00000 0.00000 0.00394 0.00419 2.06966 D1 1.86701 -0.00025 0.00000 -0.13438 -0.13411 1.73290 D2 -0.13237 -0.00018 0.00000 -0.13295 -0.13301 -0.26538 D3 -2.27269 -0.00022 0.00000 -0.13285 -0.13275 -2.40544 D4 -0.13237 -0.00018 0.00000 -0.13295 -0.13301 -0.26538 D5 -2.13176 -0.00011 0.00000 -0.13151 -0.13191 -2.26367 D6 2.01111 -0.00015 0.00000 -0.13141 -0.13165 1.87946 D7 -2.27269 -0.00022 0.00000 -0.13284 -0.13273 -2.40542 D8 2.01111 -0.00015 0.00000 -0.13140 -0.13164 1.87948 D9 -0.12921 -0.00019 0.00000 -0.13131 -0.13137 -0.26058 D10 -0.91327 0.00013 -0.00001 0.07612 0.07580 -0.83747 D11 2.24734 0.00015 -0.00001 0.09388 0.09360 2.34094 D12 1.05971 0.00008 0.00000 0.07424 0.07429 1.13400 D13 -2.06287 0.00010 0.00000 0.09200 0.09209 -1.97078 D14 -3.06678 0.00011 0.00000 0.07674 0.07650 -2.99027 D15 0.09382 0.00013 0.00000 0.09450 0.09431 0.18813 D16 -3.06678 0.00011 0.00000 0.07674 0.07651 -2.99027 D17 0.09382 0.00013 0.00000 0.09448 0.09429 0.18811 D18 -0.91327 0.00013 -0.00001 0.07611 0.07578 -0.83748 D19 2.24733 0.00015 -0.00001 0.09385 0.09357 2.34090 D20 1.05971 0.00008 0.00000 0.07422 0.07428 1.13399 D21 -2.06287 0.00010 0.00000 0.09196 0.09206 -1.97082 D22 -0.00847 -0.00001 0.00000 -0.00677 -0.00680 -0.01527 D23 3.12706 -0.00001 0.00000 -0.01278 -0.01272 3.11434 D24 -3.13036 0.00001 0.00000 0.01133 0.01105 -3.11931 D25 0.00516 0.00001 0.00000 0.00532 0.00512 0.01029 D26 3.12706 -0.00001 0.00000 -0.01276 -0.01270 3.11436 D27 -0.00847 -0.00001 0.00000 -0.00675 -0.00678 -0.01524 D28 0.00517 0.00001 0.00000 0.00531 0.00512 0.01029 D29 -3.13036 0.00001 0.00000 0.01133 0.01105 -3.11931 D30 -0.03966 -0.00006 0.00000 -0.04280 -0.04280 -0.08247 D31 3.10787 -0.00005 0.00000 -0.03687 -0.03691 3.07096 D32 3.10787 -0.00005 0.00000 -0.03687 -0.03691 3.07096 D33 -0.02777 -0.00005 0.00000 -0.03093 -0.03102 -0.05879 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.187234 0.001800 NO RMS Displacement 0.058756 0.001200 NO Predicted change in Energy=-5.265791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230444 -0.780142 0.066645 2 1 0 -1.897053 -1.212361 -0.683755 3 1 0 -1.667439 -1.078195 1.026293 4 6 0 -1.230474 0.780094 -0.066631 5 1 0 -1.897072 1.212279 0.683797 6 1 0 -1.667513 1.078145 -1.026261 7 6 0 0.132213 -1.434615 -0.056661 8 1 0 0.167245 -2.521168 -0.115609 9 6 0 0.132161 1.434619 0.056647 10 1 0 0.167153 2.521173 0.115596 11 6 0 1.272631 0.733221 0.053058 12 1 0 2.227098 1.250113 0.118606 13 6 0 1.272657 -0.733174 -0.053072 14 1 0 2.227145 -1.250029 -0.118621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092832 0.000000 3 H 1.095776 1.730603 0.000000 4 C 1.565918 2.189760 2.199695 0.000000 5 H 2.189751 2.783717 2.327296 1.092831 0.000000 6 H 2.199705 2.327320 2.977042 1.095777 1.730603 7 C 1.516698 2.135547 2.130392 2.600375 3.416478 8 H 2.240072 2.509400 2.598495 3.585296 4.340401 9 C 2.600377 3.416491 3.239291 1.516699 2.135543 10 H 3.585297 4.340413 4.141322 2.240072 2.509399 11 C 2.925036 3.791448 3.587816 2.506403 3.267162 12 H 4.009892 4.869926 4.627346 3.494286 4.162890 13 C 2.506403 3.267177 3.150910 2.925035 3.791431 14 H 3.494287 4.162908 4.063021 4.009892 4.869908 6 7 8 9 10 6 H 0.000000 7 C 3.239305 0.000000 8 H 4.141338 1.088714 0.000000 9 C 2.130397 2.871471 3.959691 0.000000 10 H 2.598493 3.959691 5.047639 1.088715 0.000000 11 C 3.150928 2.451959 3.441130 1.338896 2.103037 12 H 4.063039 3.409843 4.303535 2.103959 2.420532 13 C 3.587837 1.338897 2.103038 2.451958 3.441129 14 H 4.627371 2.103961 2.420536 3.409840 4.303532 11 12 13 14 11 C 0.000000 12 H 1.087420 0.000000 13 C 1.470231 2.207682 0.000000 14 H 2.207680 2.511371 1.087420 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224838 -0.778583 0.082441 2 1 0 -1.891459 -1.225902 -0.659047 3 1 0 -1.661850 -1.057103 1.047931 4 6 0 -1.224808 0.778630 -0.082439 5 1 0 -1.891395 1.225965 0.659068 6 1 0 -1.661831 1.057181 -1.047918 7 6 0 0.137794 -1.435474 -0.027563 8 1 0 0.172785 -2.523000 -0.064471 9 6 0 0.137851 1.435468 0.027552 10 1 0 0.172884 2.522993 0.064461 11 6 0 1.278294 0.734098 0.038191 12 1 0 2.232781 1.252177 0.093253 13 6 0 1.278266 -0.734147 -0.038188 14 1 0 2.232734 -1.252261 -0.093239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9770327 4.9630078 2.5691710 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9493063693 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.09D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002460 -0.000001 0.000010 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.416320543 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005151274 0.002829739 -0.000881834 2 1 -0.002354532 -0.000681024 -0.002423965 3 1 -0.000352036 0.000063659 0.003395457 4 6 0.005151151 -0.002829105 0.000880575 5 1 -0.002355128 0.000681901 0.002424229 6 1 -0.000351666 -0.000064629 -0.003394801 7 6 -0.002419425 0.002036391 -0.000047679 8 1 -0.001733442 0.000137293 -0.000263846 9 6 -0.002420849 -0.002036087 0.000048807 10 1 -0.001733500 -0.000137436 0.000263555 11 6 0.001131552 -0.002290116 -0.000513241 12 1 0.000578037 -0.000702010 0.000055532 13 6 0.001130966 0.002289610 0.000513121 14 1 0.000577598 0.000701814 -0.000055911 ------------------------------------------------------------------- Cartesian Forces: Max 0.005151274 RMS 0.001946585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004551156 RMS 0.001309882 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 15 16 DE= -2.68D-04 DEPred=-5.27D-04 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.4534D-01 1.5087D+00 Trust test= 5.08D-01 RLast= 5.03D-01 DXMaxT set to 1.45D-01 ITU= 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.01287 0.01424 0.01635 0.01999 Eigenvalues --- 0.02039 0.02356 0.03518 0.03536 0.05324 Eigenvalues --- 0.06387 0.09889 0.09989 0.12480 0.12818 Eigenvalues --- 0.13385 0.15231 0.15990 0.15999 0.21099 Eigenvalues --- 0.21730 0.21999 0.27620 0.31370 0.32390 Eigenvalues --- 0.32478 0.32526 0.32527 0.34893 0.34951 Eigenvalues --- 0.35066 0.35089 0.44481 0.54253 0.71543 Eigenvalues --- 0.80396 RFO step: Lambda=-8.18831547D-04 EMin= 4.19073667D-05 Quartic linear search produced a step of 0.56964. Iteration 1 RMS(Cart)= 0.09807981 RMS(Int)= 0.01732457 Iteration 2 RMS(Cart)= 0.01628041 RMS(Int)= 0.00214614 Iteration 3 RMS(Cart)= 0.00019698 RMS(Int)= 0.00213839 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00213839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 0.00337 -0.00637 -0.00252 -0.00889 2.05626 R2 2.07072 0.00310 -0.00473 0.00121 -0.00352 2.06720 R3 2.95916 -0.00455 0.00609 0.00246 0.00640 2.96555 R4 2.86614 -0.00321 0.00649 -0.00098 0.00475 2.87089 R5 2.06515 0.00337 -0.00637 -0.00252 -0.00889 2.05626 R6 2.07072 0.00310 -0.00473 0.00121 -0.00352 2.06720 R7 2.86615 -0.00321 0.00649 -0.00098 0.00475 2.87089 R8 2.05737 -0.00018 0.00002 0.00048 0.00050 2.05787 R9 2.53015 0.00155 -0.00088 0.00080 0.00098 2.53113 R10 2.05737 -0.00018 0.00002 0.00048 0.00050 2.05787 R11 2.53015 0.00155 -0.00089 0.00080 0.00098 2.53113 R12 2.05493 0.00018 -0.00015 -0.00026 -0.00040 2.05452 R13 2.77833 -0.00281 0.00361 0.00296 0.00848 2.78681 R14 2.05493 0.00018 -0.00015 -0.00026 -0.00040 2.05452 A1 1.82401 0.00057 -0.00180 -0.00182 -0.00476 1.81924 A2 1.91306 -0.00067 0.00008 -0.00061 0.00264 1.91570 A3 1.89815 0.00024 0.00237 0.00766 0.01258 1.91073 A4 1.92362 -0.00049 0.00268 0.00582 0.01024 1.93386 A5 1.88822 0.00009 0.00012 -0.00033 0.00287 1.89109 A6 2.00760 0.00030 -0.00332 -0.00992 -0.02191 1.98569 A7 1.91304 -0.00066 0.00007 -0.00060 0.00265 1.91569 A8 1.92363 -0.00049 0.00268 0.00581 0.01024 1.93386 A9 2.00760 0.00030 -0.00332 -0.00992 -0.02191 1.98569 A10 1.82401 0.00057 -0.00180 -0.00182 -0.00476 1.81924 A11 1.89815 0.00024 0.00237 0.00766 0.01258 1.91073 A12 1.88823 0.00009 0.00012 -0.00034 0.00286 1.89109 A13 2.05326 -0.00211 0.01084 0.00544 0.01837 2.07164 A14 2.14003 0.00072 -0.00502 -0.00890 -0.01878 2.12124 A15 2.08931 0.00140 -0.00606 0.00272 -0.00111 2.08820 A16 2.05326 -0.00211 0.01084 0.00544 0.01838 2.07164 A17 2.14003 0.00072 -0.00502 -0.00890 -0.01878 2.12124 A18 2.08931 0.00140 -0.00606 0.00272 -0.00111 2.08820 A19 2.09264 0.00144 -0.00441 -0.00065 -0.00402 2.08862 A20 2.12082 -0.00104 0.00199 -0.00050 -0.00062 2.12020 A21 2.06967 -0.00039 0.00239 0.00108 0.00450 2.07417 A22 2.12082 -0.00104 0.00199 -0.00049 -0.00061 2.12020 A23 2.09264 0.00144 -0.00441 -0.00065 -0.00402 2.08862 A24 2.06966 -0.00039 0.00238 0.00108 0.00450 2.07416 D1 1.73290 -0.00030 -0.07639 -0.17516 -0.25046 1.48245 D2 -0.26538 -0.00034 -0.07577 -0.17587 -0.25200 -0.51738 D3 -2.40544 -0.00029 -0.07562 -0.17271 -0.24767 -2.65311 D4 -0.26538 -0.00034 -0.07577 -0.17587 -0.25200 -0.51738 D5 -2.26367 -0.00038 -0.07514 -0.17659 -0.25354 -2.51721 D6 1.87946 -0.00033 -0.07499 -0.17342 -0.24921 1.63025 D7 -2.40542 -0.00029 -0.07561 -0.17272 -0.24768 -2.65310 D8 1.87948 -0.00033 -0.07499 -0.17344 -0.24922 1.63025 D9 -0.26058 -0.00028 -0.07484 -0.17027 -0.24490 -0.50548 D10 -0.83747 -0.00020 0.04318 0.09754 0.13958 -0.69788 D11 2.34094 -0.00023 0.05332 0.12079 0.17266 2.51359 D12 1.13400 0.00064 0.04232 0.09908 0.14184 1.27584 D13 -1.97078 0.00060 0.05246 0.12232 0.17491 -1.79586 D14 -2.99027 0.00028 0.04358 0.09943 0.14204 -2.84823 D15 0.18813 0.00024 0.05372 0.12268 0.17512 0.36325 D16 -2.99027 0.00028 0.04358 0.09946 0.14208 -2.84819 D17 0.18811 0.00024 0.05371 0.12272 0.17515 0.36326 D18 -0.83748 -0.00020 0.04317 0.09759 0.13962 -0.69786 D19 2.34090 -0.00023 0.05330 0.12085 0.17269 2.51359 D20 1.13399 0.00064 0.04231 0.09913 0.14188 1.27587 D21 -1.97082 0.00060 0.05244 0.12238 0.17495 -1.79587 D22 -0.01527 -0.00001 -0.00387 -0.01081 -0.01483 -0.03009 D23 3.11434 0.00002 -0.00725 -0.01741 -0.02436 3.08998 D24 -3.11931 0.00002 0.00629 0.01285 0.01816 -3.10115 D25 0.01029 0.00005 0.00292 0.00625 0.00863 0.01892 D26 3.11436 0.00002 -0.00724 -0.01743 -0.02437 3.08999 D27 -0.01524 -0.00001 -0.00386 -0.01086 -0.01486 -0.03010 D28 0.01029 0.00005 0.00292 0.00624 0.00862 0.01890 D29 -3.11931 0.00002 0.00629 0.01281 0.01813 -3.10119 D30 -0.08247 0.00002 -0.02438 -0.05264 -0.07657 -0.15904 D31 3.07096 -0.00002 -0.02103 -0.04611 -0.06706 3.00390 D32 3.07096 -0.00002 -0.02103 -0.04613 -0.06708 3.00388 D33 -0.05879 -0.00006 -0.01767 -0.03960 -0.05757 -0.11636 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.365491 0.001800 NO RMS Displacement 0.110392 0.001200 NO Predicted change in Energy=-6.283044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225196 -0.773774 0.130347 2 1 0 -1.980576 -1.251429 -0.490353 3 1 0 -1.539270 -0.995216 1.154539 4 6 0 -1.225226 0.773727 -0.130332 5 1 0 -1.980609 1.251348 0.490387 6 1 0 -1.539329 0.995167 -1.154517 7 6 0 0.120966 -1.435371 -0.110769 8 1 0 0.158355 -2.517419 -0.227592 9 6 0 0.120917 1.435374 0.110764 10 1 0 0.158263 2.517420 0.227620 11 6 0 1.259620 0.730159 0.102942 12 1 0 2.210351 1.241753 0.231006 13 6 0 1.259645 -0.730111 -0.102973 14 1 0 2.210397 -1.241668 -0.231038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088127 0.000000 3 H 1.093914 1.722227 0.000000 4 C 1.569304 2.191216 2.208772 0.000000 5 H 2.191209 2.688074 2.383889 1.088125 0.000000 6 H 2.208780 2.383906 3.048502 1.093917 1.722227 7 C 1.519210 2.143455 2.133336 2.587031 3.463591 8 H 2.254470 2.499361 2.666331 3.571470 4.392524 9 C 2.587032 3.463599 3.123051 1.519211 2.143452 10 H 3.571468 4.392533 4.009914 2.254471 2.499352 11 C 2.904631 3.844160 3.452037 2.496152 3.304669 12 H 3.984403 4.929522 4.462802 3.486087 4.198990 13 C 2.496153 3.304674 3.079860 2.904627 3.844151 14 H 3.486090 4.198999 4.005067 3.984402 4.929514 6 7 8 9 10 6 H 0.000000 7 C 3.123061 0.000000 8 H 4.009936 1.088979 0.000000 9 C 2.133339 2.879279 3.967425 0.000000 10 H 2.666342 3.967424 5.055376 1.088979 0.000000 11 C 3.079863 2.455957 3.445113 1.339416 2.103054 12 H 4.005070 3.413112 4.307247 2.101829 2.416279 13 C 3.452041 1.339418 2.103055 2.455954 3.445112 14 H 4.462812 2.101834 2.416284 3.413108 4.307245 11 12 13 14 11 C 0.000000 12 H 1.087207 0.000000 13 C 1.474717 2.214415 0.000000 14 H 2.214412 2.526037 1.087207 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215359 -0.767669 0.161595 2 1 0 -1.970810 -1.269975 -0.439240 3 1 0 -1.529470 -0.947365 1.193918 4 6 0 -1.215151 0.767994 -0.161597 5 1 0 -1.970463 1.270498 0.439244 6 1 0 -1.529218 0.947785 -1.193920 7 6 0 0.130703 -1.438700 -0.052492 8 1 0 0.167927 -2.524601 -0.125358 9 6 0 0.131091 1.438664 0.052493 10 1 0 0.168603 2.524553 0.125393 11 6 0 1.269688 0.733539 0.073274 12 1 0 2.220496 1.249758 0.180504 13 6 0 1.269490 -0.733878 -0.073280 14 1 0 2.220164 -1.250351 -0.180494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9940453 4.9554487 2.5941003 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1304484475 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.26D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004957 0.000000 0.000057 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.417168168 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007198618 0.006527163 -0.004359616 2 1 -0.004380941 -0.001069300 -0.004572114 3 1 0.000306087 0.001597916 0.005800845 4 6 0.007198928 -0.006526430 0.004357418 5 1 -0.004381918 0.001070146 0.004572723 6 1 0.000306528 -0.001598836 -0.005799337 7 6 -0.003610256 0.003119888 0.001156855 8 1 -0.002339598 0.000533546 -0.000364111 9 6 -0.003612854 -0.003118807 -0.001155691 10 1 -0.002339610 -0.000533691 0.000363123 11 6 0.001701675 -0.004647716 -0.001050312 12 1 0.001126702 -0.001295701 0.000144976 13 6 0.001700674 0.004646463 0.001050566 14 1 0.001125964 0.001295358 -0.000145325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198928 RMS 0.003447002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010796428 RMS 0.002398182 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.48D-04 DEPred=-6.28D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-01 DXNew= 2.4443D-01 2.8248D+00 Trust test= 1.35D+00 RLast= 9.42D-01 DXMaxT set to 2.44D-01 ITU= 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.01297 0.01440 0.01636 0.01996 Eigenvalues --- 0.02037 0.02355 0.03624 0.03658 0.05332 Eigenvalues --- 0.06457 0.09714 0.09798 0.11714 0.12316 Eigenvalues --- 0.13340 0.14443 0.15961 0.15998 0.20452 Eigenvalues --- 0.21192 0.21999 0.28158 0.31297 0.31766 Eigenvalues --- 0.32489 0.32526 0.32527 0.34894 0.34951 Eigenvalues --- 0.35066 0.35088 0.44362 0.54135 0.76664 Eigenvalues --- 0.89245 RFO step: Lambda=-9.90869580D-04 EMin= 4.35589769D-05 Quartic linear search produced a step of 0.50008. Iteration 1 RMS(Cart)= 0.09656223 RMS(Int)= 0.01144062 Iteration 2 RMS(Cart)= 0.01141027 RMS(Int)= 0.00267121 Iteration 3 RMS(Cart)= 0.00009476 RMS(Int)= 0.00266988 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00266988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 0.00612 -0.00445 0.00674 0.00229 2.05856 R2 2.06720 0.00502 -0.00176 0.00876 0.00700 2.07420 R3 2.96555 -0.01080 0.00320 -0.01490 -0.01435 2.95120 R4 2.87089 -0.00448 0.00237 -0.01081 -0.00939 2.86150 R5 2.05626 0.00612 -0.00445 0.00674 0.00229 2.05855 R6 2.06720 0.00502 -0.00176 0.00876 0.00700 2.07420 R7 2.87089 -0.00448 0.00237 -0.01081 -0.00939 2.86151 R8 2.05787 -0.00057 0.00025 -0.00001 0.00024 2.05811 R9 2.53113 0.00235 0.00049 0.00320 0.00502 2.53616 R10 2.05787 -0.00057 0.00025 -0.00001 0.00024 2.05811 R11 2.53113 0.00235 0.00049 0.00321 0.00503 2.53615 R12 2.05452 0.00039 -0.00020 0.00022 0.00002 2.05454 R13 2.78681 -0.00608 0.00424 -0.00358 0.00300 2.78981 R14 2.05452 0.00039 -0.00020 0.00022 0.00002 2.05455 A1 1.81924 0.00159 -0.00238 -0.00107 -0.00498 1.81426 A2 1.91570 -0.00148 0.00132 0.00200 0.00739 1.92309 A3 1.91073 0.00063 0.00629 0.00340 0.01301 1.92375 A4 1.93386 -0.00159 0.00512 0.00677 0.01388 1.94774 A5 1.89109 0.00031 0.00143 0.00240 0.00754 1.89863 A6 1.98569 0.00065 -0.01096 -0.01246 -0.03411 1.95157 A7 1.91569 -0.00148 0.00132 0.00198 0.00737 1.92306 A8 1.93386 -0.00159 0.00512 0.00678 0.01389 1.94776 A9 1.98569 0.00065 -0.01096 -0.01245 -0.03411 1.95158 A10 1.81924 0.00159 -0.00238 -0.00107 -0.00498 1.81426 A11 1.91073 0.00063 0.00629 0.00338 0.01299 1.92372 A12 1.89109 0.00031 0.00143 0.00242 0.00756 1.89865 A13 2.07164 -0.00288 0.00919 -0.00916 0.00264 2.07427 A14 2.12124 0.00117 -0.00939 -0.00520 -0.02054 2.10071 A15 2.08820 0.00172 -0.00055 0.01358 0.01580 2.10400 A16 2.07164 -0.00288 0.00919 -0.00916 0.00263 2.07427 A17 2.12124 0.00117 -0.00939 -0.00519 -0.02053 2.10071 A18 2.08820 0.00172 -0.00055 0.01358 0.01579 2.10399 A19 2.08862 0.00260 -0.00201 0.00930 0.00861 2.09723 A20 2.12020 -0.00178 -0.00031 -0.00598 -0.00896 2.11124 A21 2.07417 -0.00082 0.00225 -0.00339 0.00018 2.07434 A22 2.12020 -0.00178 -0.00031 -0.00599 -0.00897 2.11124 A23 2.08862 0.00260 -0.00201 0.00930 0.00861 2.09724 A24 2.07416 -0.00082 0.00225 -0.00338 0.00018 2.07434 D1 1.48245 -0.00024 -0.12525 -0.09883 -0.22272 1.25973 D2 -0.51738 -0.00040 -0.12602 -0.10254 -0.22908 -0.74646 D3 -2.65311 -0.00007 -0.12386 -0.10181 -0.22455 -2.87766 D4 -0.51738 -0.00040 -0.12602 -0.10254 -0.22908 -0.74646 D5 -2.51721 -0.00056 -0.12679 -0.10625 -0.23544 -2.75265 D6 1.63025 -0.00023 -0.12463 -0.10553 -0.23092 1.39933 D7 -2.65310 -0.00007 -0.12386 -0.10178 -0.22452 -2.87762 D8 1.63025 -0.00023 -0.12463 -0.10549 -0.23088 1.39937 D9 -0.50548 0.00009 -0.12247 -0.10476 -0.22636 -0.73183 D10 -0.69788 -0.00060 0.06980 0.05903 0.12762 -0.57026 D11 2.51359 -0.00087 0.08634 0.07142 0.15561 2.66920 D12 1.27584 0.00175 0.07093 0.06077 0.13255 1.40839 D13 -1.79586 0.00149 0.08747 0.07316 0.16054 -1.63533 D14 -2.84823 0.00038 0.07103 0.06270 0.13251 -2.71572 D15 0.36325 0.00012 0.08757 0.07509 0.16050 0.52374 D16 -2.84819 0.00038 0.07105 0.06255 0.13238 -2.71582 D17 0.36326 0.00012 0.08759 0.07496 0.16039 0.52364 D18 -0.69786 -0.00060 0.06982 0.05884 0.12745 -0.57040 D19 2.51359 -0.00087 0.08636 0.07125 0.15547 2.66906 D20 1.27587 0.00175 0.07095 0.06058 0.13238 1.40825 D21 -1.79587 0.00149 0.08749 0.07299 0.16039 -1.63547 D22 -0.03009 0.00022 -0.00741 -0.00629 -0.01383 -0.04392 D23 3.08998 0.00032 -0.01218 -0.01029 -0.02191 3.06807 D24 -3.10115 0.00013 0.00908 0.00711 0.01518 -3.08597 D25 0.01892 0.00023 0.00432 0.00311 0.00711 0.02603 D26 3.08999 0.00032 -0.01219 -0.01027 -0.02189 3.06810 D27 -0.03010 0.00022 -0.00743 -0.00616 -0.01372 -0.04382 D28 0.01890 0.00023 0.00431 0.00316 0.00715 0.02605 D29 -3.10119 0.00013 0.00906 0.00727 0.01532 -3.08586 D30 -0.15904 0.00029 -0.03829 -0.03236 -0.06944 -0.22849 D31 3.00390 0.00014 -0.03353 -0.02854 -0.06158 2.94232 D32 3.00388 0.00015 -0.03355 -0.02843 -0.06148 2.94240 D33 -0.11636 0.00000 -0.02879 -0.02461 -0.05361 -0.16997 Item Value Threshold Converged? Maximum Force 0.010796 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.355339 0.001800 NO RMS Displacement 0.104641 0.001200 NO Predicted change in Energy=-1.208292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210231 -0.757360 0.190209 2 1 0 -2.036483 -1.268625 -0.302316 3 1 0 -1.407406 -0.905297 1.259789 4 6 0 -1.210265 0.757309 -0.190197 5 1 0 -2.036499 1.268527 0.302401 6 1 0 -1.407527 0.905266 -1.259761 7 6 0 0.102493 -1.425663 -0.160583 8 1 0 0.115547 -2.501316 -0.330727 9 6 0 0.102445 1.425669 0.160547 10 1 0 0.115473 2.501337 0.330596 11 6 0 1.245759 0.722906 0.149357 12 1 0 2.194581 1.220345 0.334652 13 6 0 1.245789 -0.722870 -0.149317 14 1 0 2.194632 -1.220268 -0.334621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089341 0.000000 3 H 1.097618 1.722764 0.000000 4 C 1.561708 2.190803 2.214855 0.000000 5 H 2.190782 2.608223 2.457206 1.089339 0.000000 6 H 2.214873 2.457252 3.102623 1.097621 1.722764 7 C 1.514241 2.149411 2.137296 2.547465 3.471067 8 H 2.251764 2.480235 2.719633 3.520818 4.386784 9 C 2.547472 3.471091 2.986869 1.514244 2.149395 10 H 3.520840 4.386811 3.845481 2.251764 2.480242 11 C 2.867881 3.865658 3.305055 2.479623 3.330817 12 H 3.940168 4.950010 4.283520 3.476039 4.231477 13 C 2.479617 3.330850 3.009702 2.867891 3.865634 14 H 3.476035 4.231514 3.951712 3.940176 4.949986 6 7 8 9 10 6 H 0.000000 7 C 2.986902 0.000000 8 H 3.845472 1.089105 0.000000 9 C 2.137314 2.869358 3.957617 0.000000 10 H 2.719597 3.957620 5.046175 1.089105 0.000000 11 C 3.009783 2.453460 3.450140 1.342075 2.114997 12 H 3.951786 3.409317 4.314611 2.109384 2.442058 13 C 3.305147 1.342076 2.115000 2.453461 3.450137 14 H 4.283611 2.109388 2.442067 3.409313 4.314598 11 12 13 14 11 C 0.000000 12 H 1.087218 0.000000 13 C 1.476304 2.215968 0.000000 14 H 2.215969 2.530714 1.087219 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196287 -0.744345 0.236257 2 1 0 -2.022511 -1.284872 -0.224014 3 1 0 -1.393457 -0.826478 1.312892 4 6 0 -1.196402 0.744170 -0.236242 5 1 0 -2.022665 1.284566 0.224108 6 1 0 -1.393671 0.826303 -1.312862 7 6 0 0.116473 -1.432815 -0.072929 8 1 0 0.129585 -2.516872 -0.176845 9 6 0 0.116272 1.432835 0.072888 10 1 0 0.129242 2.516903 0.176708 11 6 0 1.259623 0.730768 0.104777 12 1 0 2.208418 1.238677 0.259242 13 6 0 1.259731 -0.730591 -0.104749 14 1 0 2.208601 -1.238358 -0.259229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0421853 4.9816831 2.6505591 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9127770047 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.44D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005653 -0.000002 -0.000103 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.417915674 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002159660 0.006015293 -0.008557434 2 1 -0.003854766 -0.000650434 -0.004636340 3 1 0.001773765 0.004026585 0.004149233 4 6 0.002158812 -0.006013862 0.008556856 5 1 -0.003856531 0.000651999 0.004636009 6 1 0.001774900 -0.004026763 -0.004148177 7 6 -0.001063146 0.001252759 0.003244187 8 1 -0.000681773 0.000882755 -0.000555759 9 6 -0.001065166 -0.001255278 -0.003244105 10 1 -0.000682547 -0.000883004 0.000557433 11 6 0.000800012 -0.004636292 -0.001415283 12 1 0.000869900 -0.001033615 0.000429550 13 6 0.000797394 0.004636050 0.001413324 14 1 0.000869484 0.001033807 -0.000429493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008557434 RMS 0.003297519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012316009 RMS 0.002289774 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -7.48D-04 DEPred=-1.21D-03 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 4.1108D-01 2.5902D+00 Trust test= 6.19D-01 RLast= 8.63D-01 DXMaxT set to 4.11D-01 ITU= 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.01309 0.01414 0.01660 0.02004 Eigenvalues --- 0.02034 0.02361 0.02787 0.03771 0.04395 Eigenvalues --- 0.05339 0.07132 0.09444 0.09641 0.12060 Eigenvalues --- 0.13129 0.14164 0.15916 0.15996 0.18577 Eigenvalues --- 0.20475 0.21999 0.26330 0.28463 0.31216 Eigenvalues --- 0.32493 0.32526 0.32527 0.34849 0.34951 Eigenvalues --- 0.35062 0.35066 0.35310 0.44290 0.53932 Eigenvalues --- 0.79358 RFO step: Lambda=-4.58200228D-03 EMin= 5.01923135D-04 Quartic linear search produced a step of -0.08283. Iteration 1 RMS(Cart)= 0.07066460 RMS(Int)= 0.00314964 Iteration 2 RMS(Cart)= 0.00328530 RMS(Int)= 0.00085889 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00085887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00533 -0.00019 0.06534 0.06515 2.12370 R2 2.07420 0.00318 -0.00058 0.06068 0.06010 2.13430 R3 2.95120 -0.01232 0.00119 -0.15179 -0.15136 2.79984 R4 2.86150 -0.00146 0.00078 -0.07105 -0.07003 2.79147 R5 2.05855 0.00533 -0.00019 0.06534 0.06515 2.12371 R6 2.07420 0.00318 -0.00058 0.06067 0.06009 2.13429 R7 2.86151 -0.00147 0.00078 -0.07102 -0.07001 2.79149 R8 2.05811 -0.00079 -0.00002 -0.00657 -0.00659 2.05152 R9 2.53616 0.00121 -0.00042 0.01369 0.01346 2.54961 R10 2.05811 -0.00079 -0.00002 -0.00657 -0.00659 2.05152 R11 2.53615 0.00121 -0.00042 0.01375 0.01349 2.54965 R12 2.05454 0.00036 0.00000 0.00518 0.00517 2.05972 R13 2.78981 -0.00614 -0.00025 -0.08140 -0.08168 2.70813 R14 2.05455 0.00036 0.00000 0.00517 0.00517 2.05972 A1 1.81426 0.00252 0.00041 0.01440 0.01402 1.82828 A2 1.92309 -0.00145 -0.00061 0.02282 0.02336 1.94644 A3 1.92375 0.00093 -0.00108 -0.04044 -0.04200 1.88175 A4 1.94774 -0.00322 -0.00115 0.00860 0.00694 1.95467 A5 1.89863 0.00027 -0.00062 -0.01492 -0.01437 1.88426 A6 1.95157 0.00107 0.00283 0.00854 0.01018 1.96176 A7 1.92306 -0.00145 -0.00061 0.02240 0.02295 1.94602 A8 1.94776 -0.00322 -0.00115 0.00897 0.00730 1.95506 A9 1.95158 0.00107 0.00283 0.00864 0.01028 1.96186 A10 1.81426 0.00252 0.00041 0.01438 0.01400 1.82827 A11 1.92372 0.00093 -0.00108 -0.04080 -0.04236 1.88136 A12 1.89865 0.00027 -0.00063 -0.01460 -0.01405 1.88459 A13 2.07427 -0.00077 -0.00022 -0.11770 -0.11832 1.95596 A14 2.10071 0.00054 0.00170 0.05250 0.05428 2.15499 A15 2.10400 0.00028 -0.00131 0.06773 0.06634 2.17033 A16 2.07427 -0.00077 -0.00022 -0.11777 -0.11838 1.95589 A17 2.10071 0.00054 0.00170 0.05263 0.05438 2.15510 A18 2.10399 0.00028 -0.00131 0.06767 0.06629 2.17029 A19 2.09723 0.00182 -0.00071 0.08457 0.08386 2.18109 A20 2.11124 -0.00101 0.00074 -0.03850 -0.03780 2.07343 A21 2.07434 -0.00081 -0.00001 -0.04603 -0.04600 2.02835 A22 2.11124 -0.00101 0.00074 -0.03857 -0.03787 2.07337 A23 2.09724 0.00182 -0.00071 0.08461 0.08390 2.18113 A24 2.07434 -0.00081 -0.00001 -0.04597 -0.04594 2.02841 D1 1.25973 -0.00008 0.01845 0.13645 0.15496 1.41469 D2 -0.74646 -0.00039 0.01897 0.09991 0.11858 -0.62788 D3 -2.87766 0.00082 0.01860 0.10614 0.12409 -2.75357 D4 -0.74646 -0.00039 0.01897 0.09986 0.11853 -0.62794 D5 -2.75265 -0.00070 0.01950 0.06332 0.08214 -2.67051 D6 1.39933 0.00051 0.01913 0.06955 0.08765 1.48698 D7 -2.87762 0.00082 0.01860 0.10684 0.12478 -2.75284 D8 1.39937 0.00051 0.01912 0.07030 0.08840 1.48777 D9 -0.73183 0.00172 0.01875 0.07653 0.09391 -0.63792 D10 -0.57026 -0.00074 -0.01057 -0.00507 -0.01734 -0.58761 D11 2.66920 -0.00141 -0.01289 -0.03810 -0.05139 2.61782 D12 1.40839 0.00289 -0.01098 -0.01753 -0.02961 1.37878 D13 -1.63533 0.00222 -0.01330 -0.05057 -0.06365 -1.69898 D14 -2.71572 -0.00029 -0.01098 -0.01139 -0.02417 -2.73989 D15 0.52374 -0.00096 -0.01329 -0.04443 -0.05822 0.46553 D16 -2.71582 -0.00029 -0.01096 -0.01339 -0.02619 -2.74201 D17 0.52364 -0.00096 -0.01328 -0.04634 -0.06015 0.46349 D18 -0.57040 -0.00074 -0.01056 -0.00780 -0.02006 -0.59047 D19 2.66906 -0.00141 -0.01288 -0.04075 -0.05402 2.61504 D20 1.40825 0.00289 -0.01096 -0.02030 -0.03237 1.37588 D21 -1.63547 0.00222 -0.01328 -0.05325 -0.06633 -1.70181 D22 -0.04392 0.00068 0.00115 0.01852 0.01975 -0.02418 D23 3.06807 0.00100 0.00181 0.02054 0.02285 3.09093 D24 -3.08597 0.00006 -0.00126 -0.00461 -0.00814 -3.09411 D25 0.02603 0.00038 -0.00059 -0.00260 -0.00503 0.02099 D26 3.06810 0.00100 0.00181 0.02114 0.02342 3.09152 D27 -0.04382 0.00068 0.00114 0.02054 0.02175 -0.02207 D28 0.02605 0.00038 -0.00059 -0.00190 -0.00438 0.02168 D29 -3.08586 0.00006 -0.00127 -0.00251 -0.00605 -3.09191 D30 -0.22849 0.00076 0.00575 0.00836 0.01370 -0.21478 D31 2.94232 0.00040 0.00510 0.00419 0.00868 2.95101 D32 2.94240 0.00040 0.00509 0.00558 0.00999 2.95239 D33 -0.16997 0.00004 0.00444 0.00141 0.00497 -0.16500 Item Value Threshold Converged? Maximum Force 0.012316 0.000450 NO RMS Force 0.002290 0.000300 NO Maximum Displacement 0.216745 0.001800 NO RMS Displacement 0.071258 0.001200 NO Predicted change in Energy=-2.825307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195573 -0.722753 0.162777 2 1 0 -1.990563 -1.274246 -0.408893 3 1 0 -1.439339 -0.911548 1.249298 4 6 0 -1.195663 0.722626 -0.162891 5 1 0 -1.990080 1.273808 0.409877 6 1 0 -1.440637 0.911881 -1.249058 7 6 0 0.101213 -1.366019 -0.131541 8 1 0 0.000850 -2.436610 -0.280969 9 6 0 0.101177 1.366069 0.130861 10 1 0 0.000985 2.436964 0.278206 11 6 0 1.276667 0.703808 0.134629 12 1 0 2.251132 1.161792 0.303968 13 6 0 1.276802 -0.703962 -0.133528 14 1 0 2.251338 -1.161849 -0.302706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123815 0.000000 3 H 1.129422 1.784655 0.000000 4 C 1.481614 2.163303 2.173518 0.000000 5 H 2.162997 2.676371 2.404938 1.123816 0.000000 6 H 2.173790 2.405711 3.093004 1.129419 1.784641 7 C 1.477183 2.112078 2.118151 2.458721 3.411060 8 H 2.136737 2.309368 2.596474 3.380290 4.267116 9 C 2.458812 3.411447 2.968440 1.477195 2.111805 10 H 3.380663 4.267487 3.772279 2.136700 2.309677 11 C 2.854442 3.857837 3.350903 2.490239 3.327507 12 H 3.930804 4.943119 4.337276 3.505884 4.244012 13 C 2.490138 3.328171 3.054951 2.854663 3.857380 14 H 3.505806 4.244718 4.011542 3.930981 4.942654 6 7 8 9 10 6 H 0.000000 7 C 2.969003 0.000000 8 H 3.771933 1.085618 0.000000 9 C 2.118408 2.744661 3.826230 0.000000 10 H 2.595513 3.826306 4.905548 1.085617 0.000000 11 C 3.056408 2.395146 3.415063 1.349215 2.156805 12 H 4.012917 3.346886 4.284205 2.166564 2.586482 13 C 3.352586 1.349197 2.156817 2.395209 3.415062 14 H 4.338965 2.166568 2.586539 3.346870 4.284040 11 12 13 14 11 C 0.000000 12 H 1.089957 0.000000 13 C 1.433082 2.149828 0.000000 14 H 2.149865 2.401532 1.089955 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191535 -0.713094 0.202006 2 1 0 -1.986501 -1.295012 -0.338697 3 1 0 -1.435047 -0.842643 1.297229 4 6 0 -1.192038 0.712459 -0.201699 5 1 0 -1.986479 1.293758 0.340445 6 1 0 -1.437267 0.842374 -1.296492 7 6 0 0.105350 -1.371098 -0.057199 8 1 0 0.005218 -2.448249 -0.148228 9 6 0 0.104702 1.371210 0.056400 10 1 0 0.004279 2.448505 0.145374 11 6 0 1.280354 0.710404 0.095898 12 1 0 2.254740 1.177136 0.239908 13 6 0 1.280778 -0.709855 -0.095388 14 1 0 2.255392 -1.176030 -0.239643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3675058 5.0007095 2.7302504 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7869852624 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.22D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001314 -0.000046 -0.000090 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.408211471 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026701777 -0.029613308 0.009938850 2 1 0.007802129 0.009109479 0.009422690 3 1 0.002566496 0.004477075 -0.012382266 4 6 -0.026742290 0.029625419 -0.009875712 5 1 0.007773772 -0.009080562 -0.009454540 6 1 0.002599244 -0.004483800 0.012374101 7 6 0.016968196 -0.019678781 -0.004627868 8 1 0.010811756 -0.003516255 -0.001862644 9 6 0.016973460 0.019623585 0.004607957 10 1 0.010799104 0.003512098 0.001903915 11 6 -0.006088682 0.019239873 0.001797961 12 1 -0.005321515 0.006597743 0.000775387 13 6 -0.006121225 -0.019224158 -0.001832358 14 1 -0.005318668 -0.006588409 -0.000785473 ------------------------------------------------------------------- Cartesian Forces: Max 0.029625419 RMS 0.012748351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033780610 RMS 0.008822534 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 9.70D-03 DEPred=-2.83D-03 R=-3.43D+00 Trust test=-3.43D+00 RLast= 5.16D-01 DXMaxT set to 2.06D-01 ITU= -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83368. Iteration 1 RMS(Cart)= 0.05981163 RMS(Int)= 0.00206477 Iteration 2 RMS(Cart)= 0.00224417 RMS(Int)= 0.00012661 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00012658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12370 -0.01478 -0.05431 0.00000 -0.05431 2.06939 R2 2.13430 -0.01321 -0.05010 0.00000 -0.05010 2.08419 R3 2.79984 0.03378 0.12618 0.00000 0.12631 2.92616 R4 2.79147 0.02361 0.05838 0.00000 0.05835 2.84982 R5 2.12371 -0.01477 -0.05432 0.00000 -0.05432 2.06939 R6 2.13429 -0.01322 -0.05010 0.00000 -0.05010 2.08420 R7 2.79149 0.02360 0.05837 0.00000 0.05834 2.84983 R8 2.05152 0.00272 0.00549 0.00000 0.00549 2.05701 R9 2.54961 -0.00762 -0.01122 0.00000 -0.01125 2.53836 R10 2.05152 0.00273 0.00549 0.00000 0.00549 2.05701 R11 2.54965 -0.00762 -0.01125 0.00000 -0.01128 2.53837 R12 2.05972 -0.00186 -0.00431 0.00000 -0.00431 2.05541 R13 2.70813 0.03058 0.06809 0.00000 0.06808 2.77621 R14 2.05972 -0.00187 -0.00431 0.00000 -0.00431 2.05541 A1 1.82828 0.00023 -0.01169 0.00000 -0.01157 1.81672 A2 1.94644 -0.00049 -0.01947 0.00000 -0.01966 1.92678 A3 1.88175 0.00082 0.03502 0.00000 0.03505 1.91680 A4 1.95467 -0.00357 -0.00578 0.00000 -0.00573 1.94895 A5 1.88426 0.00157 0.01198 0.00000 0.01180 1.89606 A6 1.96176 0.00154 -0.00849 0.00000 -0.00825 1.95351 A7 1.94602 -0.00048 -0.01914 0.00000 -0.01933 1.92669 A8 1.95506 -0.00355 -0.00608 0.00000 -0.00602 1.94903 A9 1.96186 0.00150 -0.00857 0.00000 -0.00832 1.95353 A10 1.82827 0.00022 -0.01167 0.00000 -0.01155 1.81671 A11 1.88136 0.00084 0.03531 0.00000 0.03535 1.91672 A12 1.88459 0.00156 0.01172 0.00000 0.01153 1.89613 A13 1.95596 0.01621 0.09864 0.00000 0.09869 2.05464 A14 2.15499 -0.00965 -0.04525 0.00000 -0.04522 2.10976 A15 2.17033 -0.00655 -0.05530 0.00000 -0.05532 2.11502 A16 1.95589 0.01619 0.09869 0.00000 0.09874 2.05463 A17 2.15510 -0.00962 -0.04534 0.00000 -0.04531 2.10979 A18 2.17029 -0.00656 -0.05526 0.00000 -0.05528 2.11500 A19 2.18109 -0.01284 -0.06991 0.00000 -0.06992 2.11117 A20 2.07343 0.00855 0.03152 0.00000 0.03155 2.10498 A21 2.02835 0.00430 0.03835 0.00000 0.03833 2.06667 A22 2.07337 0.00856 0.03157 0.00000 0.03160 2.10497 A23 2.18113 -0.01283 -0.06994 0.00000 -0.06995 2.11118 A24 2.02841 0.00429 0.03830 0.00000 0.03828 2.06668 D1 1.41469 -0.00394 -0.12919 0.00000 -0.12921 1.28548 D2 -0.62788 -0.00160 -0.09886 0.00000 -0.09881 -0.72669 D3 -2.75357 -0.00213 -0.10345 0.00000 -0.10338 -2.85695 D4 -0.62794 -0.00159 -0.09881 0.00000 -0.09877 -0.72670 D5 -2.67051 0.00075 -0.06848 0.00000 -0.06837 -2.73888 D6 1.48698 0.00022 -0.07307 0.00000 -0.07293 1.41405 D7 -2.75284 -0.00214 -0.10403 0.00000 -0.10395 -2.85679 D8 1.48777 0.00020 -0.07369 0.00000 -0.07355 1.41422 D9 -0.63792 -0.00033 -0.07829 0.00000 -0.07812 -0.71605 D10 -0.58761 -0.00118 0.01446 0.00000 0.01469 -0.57292 D11 2.61782 -0.00124 0.04284 0.00000 0.04292 2.66073 D12 1.37878 0.00023 0.02469 0.00000 0.02482 1.40360 D13 -1.69898 0.00018 0.05307 0.00000 0.05305 -1.64593 D14 -2.73989 -0.00215 0.02015 0.00000 0.02040 -2.71949 D15 0.46553 -0.00221 0.04853 0.00000 0.04863 0.51416 D16 -2.74201 -0.00213 0.02183 0.00000 0.02209 -2.71992 D17 0.46349 -0.00219 0.05014 0.00000 0.05025 0.51374 D18 -0.59047 -0.00116 0.01673 0.00000 0.01696 -0.57351 D19 2.61504 -0.00121 0.04504 0.00000 0.04512 2.66015 D20 1.37588 0.00025 0.02699 0.00000 0.02712 1.40300 D21 -1.70181 0.00020 0.05530 0.00000 0.05528 -1.64653 D22 -0.02418 -0.00084 -0.01646 0.00000 -0.01648 -0.04066 D23 3.09093 -0.00006 -0.01905 0.00000 -0.01913 3.07179 D24 -3.09411 -0.00170 0.00679 0.00000 0.00712 -3.08699 D25 0.02099 -0.00091 0.00420 0.00000 0.00447 0.02546 D26 3.09152 -0.00006 -0.01952 0.00000 -0.01960 3.07192 D27 -0.02207 -0.00086 -0.01813 0.00000 -0.01815 -0.04022 D28 0.02168 -0.00091 0.00365 0.00000 0.00392 0.02560 D29 -3.09191 -0.00172 0.00504 0.00000 0.00537 -3.08654 D30 -0.21478 0.00002 -0.01142 0.00000 -0.01138 -0.22616 D31 2.95101 -0.00043 -0.00724 0.00000 -0.00716 2.94385 D32 2.95239 -0.00043 -0.00833 0.00000 -0.00824 2.94415 D33 -0.16500 -0.00088 -0.00414 0.00000 -0.00403 -0.16903 Item Value Threshold Converged? Maximum Force 0.033781 0.000450 NO RMS Force 0.008823 0.000300 NO Maximum Displacement 0.180915 0.001800 NO RMS Displacement 0.059477 0.001200 NO Predicted change in Energy=-7.544626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207854 -0.751730 0.185413 2 1 0 -2.029519 -1.269611 -0.320409 3 1 0 -1.412712 -0.906565 1.258010 4 6 0 -1.207901 0.751666 -0.185422 5 1 0 -2.029467 1.269458 0.320648 6 1 0 -1.413032 0.906594 -1.257955 7 6 0 0.102396 -1.415889 -0.155741 8 1 0 0.096586 -2.491583 -0.322277 9 6 0 0.102350 1.415906 0.155594 10 1 0 0.096552 2.491664 0.321717 11 6 0 1.251079 0.719734 0.146915 12 1 0 2.204312 1.210702 0.329484 13 6 0 1.251128 -0.719733 -0.146699 14 1 0 2.204390 -1.210651 -0.329249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095075 0.000000 3 H 1.102908 1.733107 0.000000 4 C 1.548456 2.186055 2.207979 0.000000 5 H 2.185986 2.618745 2.448287 1.095073 0.000000 6 H 2.208041 2.448452 3.101230 1.102910 1.733104 7 C 1.508061 2.143262 2.133930 2.532993 3.461629 8 H 2.233026 2.452253 2.699551 3.498440 4.367938 9 C 2.533016 3.461712 2.984058 1.508067 2.143206 10 H 3.498522 4.368031 3.834381 2.233021 2.452294 11 C 2.865840 3.864998 3.312878 2.481542 3.330819 12 H 3.938880 4.949711 4.292767 3.481241 4.234196 13 C 2.481514 3.330943 3.017309 2.865892 3.864918 14 H 3.481221 4.234329 3.961728 3.938922 4.949631 6 7 8 9 10 6 H 0.000000 7 C 2.984179 0.000000 8 H 3.834325 1.088525 0.000000 9 C 2.133988 2.848858 3.936606 0.000000 10 H 2.699381 3.936620 5.024688 1.088525 0.000000 11 C 3.017626 2.443760 3.444642 1.343245 2.122080 12 H 3.962023 3.398894 4.309782 2.119101 2.466491 13 C 3.313243 1.343242 2.122085 2.443773 3.444638 14 H 4.293130 2.119105 2.466510 3.398889 4.309742 11 12 13 14 11 C 0.000000 12 H 1.087674 0.000000 13 C 1.469108 2.204970 0.000000 14 H 2.204977 2.509359 1.087674 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195484 -0.739514 0.230320 2 1 0 -2.017027 -1.287087 -0.243412 3 1 0 -1.400282 -0.829615 1.310295 4 6 0 -1.195920 0.738857 -0.230258 5 1 0 -2.017608 1.285940 0.243784 6 1 0 -1.401112 0.828951 -1.310160 7 6 0 0.114928 -1.422658 -0.070319 8 1 0 0.109389 -2.506422 -0.171861 9 6 0 0.114168 1.422735 0.070148 10 1 0 0.108100 2.506535 0.171274 11 6 0 1.263074 0.727592 0.103313 12 1 0 2.216186 1.228892 0.255990 13 6 0 1.263483 -0.726928 -0.103200 14 1 0 2.216866 -1.227696 -0.255929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0422078 5.0350375 2.6631753 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3633539721 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 -0.000007 -0.000100 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001083 0.000039 -0.000010 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418293531 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641283 0.001005598 -0.005335806 2 1 -0.001472603 0.001068699 -0.002276486 3 1 0.001808271 0.004102285 0.001120575 4 6 -0.002647988 -0.001001063 0.005340368 5 1 -0.001476541 -0.001064016 0.002272686 6 1 0.001811961 -0.004102562 -0.001121264 7 6 0.001720666 -0.001911072 0.001898572 8 1 0.001171079 0.000352861 -0.000788543 9 6 0.001721001 0.001898165 -0.001899205 10 1 0.001168508 -0.000353698 0.000796599 11 6 -0.000348099 -0.001064968 -0.000921665 12 1 -0.000230330 0.000203111 0.000479473 13 6 -0.000354513 0.001068143 0.000914974 14 1 -0.000230129 -0.000201483 -0.000480278 ------------------------------------------------------------------- Cartesian Forces: Max 0.005340368 RMS 0.001965035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005959283 RMS 0.001390798 Search for a local minimum. Step number 20 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 ITU= 0 -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.01307 0.01482 0.01674 0.02017 Eigenvalues --- 0.02038 0.02369 0.03768 0.04115 0.05321 Eigenvalues --- 0.06790 0.09389 0.09473 0.11697 0.12078 Eigenvalues --- 0.13125 0.15421 0.15926 0.15996 0.20535 Eigenvalues --- 0.21546 0.21999 0.26034 0.31206 0.32254 Eigenvalues --- 0.32506 0.32526 0.32527 0.34136 0.34951 Eigenvalues --- 0.35066 0.35073 0.35254 0.44281 0.53895 Eigenvalues --- 0.79602 RFO step: Lambda=-1.02887542D-03 EMin= 7.73465611D-04 Quartic linear search produced a step of -0.00294. Iteration 1 RMS(Cart)= 0.03632590 RMS(Int)= 0.00091733 Iteration 2 RMS(Cart)= 0.00091562 RMS(Int)= 0.00012358 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06939 0.00165 -0.00003 0.00226 0.00222 2.07162 R2 2.08419 0.00018 -0.00003 -0.00029 -0.00032 2.08387 R3 2.92616 -0.00596 0.00007 -0.02347 -0.02336 2.90280 R4 2.84982 0.00231 0.00003 0.00677 0.00678 2.85660 R5 2.06939 0.00166 -0.00003 0.00227 0.00223 2.07162 R6 2.08420 0.00018 -0.00003 -0.00029 -0.00032 2.08387 R7 2.84983 0.00231 0.00003 0.00674 0.00675 2.85658 R8 2.05701 -0.00023 0.00000 -0.00106 -0.00106 2.05596 R9 2.53836 -0.00038 -0.00001 -0.00070 -0.00071 2.53765 R10 2.05701 -0.00023 0.00000 -0.00106 -0.00106 2.05596 R11 2.53837 -0.00038 -0.00001 -0.00071 -0.00072 2.53765 R12 2.05541 -0.00003 0.00000 -0.00015 -0.00015 2.05525 R13 2.77621 -0.00069 0.00004 -0.00565 -0.00559 2.77062 R14 2.05541 -0.00003 0.00000 -0.00015 -0.00016 2.05525 A1 1.81672 0.00214 -0.00001 0.02360 0.02371 1.84043 A2 1.92678 -0.00129 -0.00001 0.00521 0.00518 1.93196 A3 1.91680 0.00090 0.00002 0.01640 0.01647 1.93327 A4 1.94895 -0.00330 0.00000 -0.02934 -0.02952 1.91943 A5 1.89606 0.00052 0.00001 -0.00998 -0.01048 1.88557 A6 1.95351 0.00114 -0.00001 -0.00377 -0.00403 1.94948 A7 1.92669 -0.00128 -0.00001 0.00525 0.00522 1.93191 A8 1.94903 -0.00330 0.00000 -0.02932 -0.02951 1.91953 A9 1.95353 0.00113 -0.00001 -0.00380 -0.00406 1.94948 A10 1.81671 0.00213 -0.00001 0.02360 0.02370 1.84042 A11 1.91672 0.00090 0.00002 0.01642 0.01649 1.93321 A12 1.89613 0.00052 0.00001 -0.01000 -0.01051 1.88561 A13 2.05464 0.00187 0.00006 0.01596 0.01602 2.07067 A14 2.10976 -0.00102 -0.00003 -0.00897 -0.00911 2.10065 A15 2.11502 -0.00080 -0.00003 -0.00566 -0.00570 2.10931 A16 2.05463 0.00186 0.00006 0.01594 0.01601 2.07064 A17 2.10979 -0.00101 -0.00003 -0.00897 -0.00911 2.10068 A18 2.11500 -0.00080 -0.00003 -0.00565 -0.00569 2.10931 A19 2.11117 -0.00056 -0.00004 -0.00373 -0.00378 2.10739 A20 2.10498 0.00045 0.00002 0.00033 0.00031 2.10529 A21 2.06667 0.00013 0.00002 0.00366 0.00368 2.07035 A22 2.10497 0.00045 0.00002 0.00035 0.00032 2.10529 A23 2.11118 -0.00056 -0.00004 -0.00373 -0.00377 2.10740 A24 2.06668 0.00012 0.00002 0.00364 0.00366 2.07035 D1 1.28548 -0.00070 -0.00008 -0.08218 -0.08230 1.20319 D2 -0.72669 -0.00056 -0.00006 -0.09691 -0.09683 -0.82352 D3 -2.85695 0.00034 -0.00006 -0.05997 -0.06011 -2.91706 D4 -0.72670 -0.00056 -0.00006 -0.09688 -0.09681 -0.82351 D5 -2.73888 -0.00042 -0.00004 -0.11161 -0.11135 -2.85022 D6 1.41405 0.00048 -0.00004 -0.07467 -0.07463 1.33942 D7 -2.85679 0.00034 -0.00006 -0.06001 -0.06015 -2.91694 D8 1.41422 0.00047 -0.00004 -0.07473 -0.07468 1.33953 D9 -0.71605 0.00137 -0.00005 -0.03779 -0.03796 -0.75401 D10 -0.57292 -0.00080 0.00001 0.05581 0.05590 -0.51701 D11 2.66073 -0.00136 0.00002 0.03995 0.04000 2.70074 D12 1.40360 0.00247 0.00001 0.08696 0.08703 1.49063 D13 -1.64593 0.00191 0.00003 0.07110 0.07113 -1.57481 D14 -2.71949 -0.00059 0.00001 0.04003 0.04016 -2.67933 D15 0.51416 -0.00115 0.00003 0.02417 0.02426 0.53842 D16 -2.71992 -0.00059 0.00001 0.04025 0.04037 -2.67954 D17 0.51374 -0.00114 0.00003 0.02443 0.02452 0.53826 D18 -0.57351 -0.00080 0.00001 0.05607 0.05617 -0.51734 D19 2.66015 -0.00136 0.00003 0.04026 0.04031 2.70046 D20 1.40300 0.00248 0.00002 0.08721 0.08728 1.49028 D21 -1.64653 0.00192 0.00003 0.07140 0.07142 -1.57510 D22 -0.04066 0.00047 -0.00001 0.00429 0.00429 -0.03637 D23 3.07179 0.00086 -0.00001 0.01483 0.01478 3.08657 D24 -3.08699 -0.00024 0.00000 -0.01326 -0.01311 -3.10011 D25 0.02546 0.00014 0.00000 -0.00272 -0.00262 0.02284 D26 3.07192 0.00086 -0.00001 0.01476 0.01471 3.08663 D27 -0.04022 0.00047 -0.00001 0.00401 0.00400 -0.03622 D28 0.02560 0.00014 0.00000 -0.00274 -0.00264 0.02296 D29 -3.08654 -0.00025 0.00000 -0.01349 -0.01335 -3.09989 D30 -0.22616 0.00065 -0.00001 -0.01761 -0.01758 -0.24373 D31 2.94385 0.00029 0.00000 -0.02776 -0.02773 2.91612 D32 2.94415 0.00028 -0.00001 -0.02797 -0.02794 2.91621 D33 -0.16903 -0.00008 0.00000 -0.03812 -0.03809 -0.20712 Item Value Threshold Converged? Maximum Force 0.005959 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.108500 0.001800 NO RMS Displacement 0.036393 0.001200 NO Predicted change in Energy=-5.674472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209563 -0.743245 0.193711 2 1 0 -2.055078 -1.264491 -0.270160 3 1 0 -1.359937 -0.849149 1.281001 4 6 0 -1.209602 0.743189 -0.193720 5 1 0 -2.055070 1.264376 0.270311 6 1 0 -1.360133 0.849195 -1.280980 7 6 0 0.096352 -1.414422 -0.165711 8 1 0 0.096337 -2.484902 -0.359983 9 6 0 0.096297 1.414406 0.165652 10 1 0 0.096256 2.484922 0.359725 11 6 0 1.243309 0.716140 0.156733 12 1 0 2.192861 1.204024 0.364519 13 6 0 1.243347 -0.716126 -0.156654 14 1 0 2.192932 -1.203956 -0.364414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096252 0.000000 3 H 1.102737 1.749808 0.000000 4 C 1.536095 2.179782 2.175533 0.000000 5 H 2.179745 2.585977 2.443704 1.096256 0.000000 6 H 2.175604 2.443845 3.073780 1.102738 1.749804 7 C 1.511647 2.159175 2.129152 2.522218 3.463335 8 H 2.246179 2.475087 2.736650 3.486214 4.368398 9 C 2.522205 3.463356 2.913469 1.511639 2.159130 10 H 3.486228 4.368419 3.753035 2.246152 2.475062 11 C 2.854427 3.870980 3.238981 2.477967 3.345559 12 H 3.923968 4.953925 4.204502 3.478614 4.249404 13 C 2.477954 3.345623 2.976850 2.854458 3.870948 14 H 3.478611 4.249487 3.931432 3.923996 4.953893 6 7 8 9 10 6 H 0.000000 7 C 2.913613 0.000000 8 H 3.753098 1.087965 0.000000 9 C 2.129177 2.848170 3.934577 0.000000 10 H 2.736528 3.934586 5.021665 1.087965 0.000000 11 C 2.977017 2.441060 3.439361 1.342867 2.117906 12 H 3.931582 3.395992 4.304474 2.116457 2.456924 13 C 3.239204 1.342869 2.117910 2.441059 3.439356 14 H 4.204735 2.116466 2.456940 3.395978 4.304445 11 12 13 14 11 C 0.000000 12 H 1.087592 0.000000 13 C 1.466150 2.204581 0.000000 14 H 2.204574 2.515892 1.087591 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193600 -0.728448 0.244756 2 1 0 -2.038926 -1.280879 -0.181872 3 1 0 -1.343950 -0.758813 1.336774 4 6 0 -1.194156 0.727568 -0.244737 5 1 0 -2.039812 1.279358 0.182077 6 1 0 -1.344711 0.757932 -1.336727 7 6 0 0.112555 -1.422458 -0.067312 8 1 0 0.112918 -2.503825 -0.186946 9 6 0 0.111503 1.422531 0.067247 10 1 0 0.111084 2.503921 0.186680 11 6 0 1.258760 0.725728 0.106717 12 1 0 2.208139 1.227170 0.280187 13 6 0 1.259304 -0.724810 -0.106676 14 1 0 2.209063 -1.225530 -0.280147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0661914 5.0488604 2.6821965 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7575915897 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003430 0.000006 -0.000049 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418840179 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330696 -0.002119776 0.000142110 2 1 -0.000178211 0.000863463 -0.001031987 3 1 -0.000156574 0.001111206 0.000888916 4 6 -0.000339351 0.002122237 -0.000138125 5 1 -0.000178996 -0.000863373 0.001028435 6 1 -0.000154174 -0.001114708 -0.000888746 7 6 0.000015414 -0.000846146 0.000058400 8 1 0.000068146 0.000090034 -0.000199149 9 6 0.000016237 0.000848916 -0.000062313 10 1 0.000068446 -0.000090422 0.000203993 11 6 0.000451882 0.000207673 0.000258675 12 1 0.000134680 0.000044019 -0.000101301 13 6 0.000448756 -0.000208470 -0.000258511 14 1 0.000134442 -0.000044652 0.000099602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122237 RMS 0.000677562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859408 RMS 0.000425062 Search for a local minimum. Step number 21 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 21 DE= -5.47D-04 DEPred=-5.67D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 3.4568D-01 9.7843D-01 Trust test= 9.63D-01 RLast= 3.26D-01 DXMaxT set to 3.46D-01 ITU= 1 0 -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.01307 0.01433 0.01662 0.02011 Eigenvalues --- 0.02041 0.02366 0.03816 0.04320 0.05425 Eigenvalues --- 0.05769 0.09213 0.09358 0.11803 0.12016 Eigenvalues --- 0.12705 0.15114 0.15948 0.15998 0.20429 Eigenvalues --- 0.20763 0.21999 0.25218 0.31192 0.31878 Eigenvalues --- 0.32284 0.32526 0.32527 0.34374 0.34951 Eigenvalues --- 0.35066 0.35082 0.35133 0.44221 0.53859 Eigenvalues --- 0.79569 RFO step: Lambda=-1.61123704D-04 EMin= 1.06276933D-03 Quartic linear search produced a step of 0.05119. Iteration 1 RMS(Cart)= 0.02890771 RMS(Int)= 0.00046066 Iteration 2 RMS(Cart)= 0.00053065 RMS(Int)= 0.00012695 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07162 0.00016 0.00011 0.00031 0.00043 2.07204 R2 2.08387 0.00079 -0.00002 0.00187 0.00186 2.08573 R3 2.90280 0.00027 -0.00120 0.00339 0.00206 2.90486 R4 2.85660 0.00072 0.00035 0.00317 0.00349 2.86008 R5 2.07162 0.00016 0.00011 0.00031 0.00043 2.07205 R6 2.08387 0.00079 -0.00002 0.00187 0.00185 2.08573 R7 2.85658 0.00072 0.00035 0.00319 0.00350 2.86009 R8 2.05596 -0.00005 -0.00005 -0.00035 -0.00041 2.05555 R9 2.53765 0.00079 -0.00004 -0.00115 -0.00113 2.53652 R10 2.05596 -0.00005 -0.00005 -0.00035 -0.00040 2.05555 R11 2.53765 0.00079 -0.00004 -0.00114 -0.00112 2.53653 R12 2.05525 0.00012 -0.00001 0.00047 0.00047 2.05572 R13 2.77062 0.00081 -0.00029 -0.00243 -0.00262 2.76801 R14 2.05525 0.00012 -0.00001 0.00047 0.00047 2.05572 A1 1.84043 0.00064 0.00121 0.00922 0.01035 1.85078 A2 1.93196 -0.00084 0.00027 -0.01059 -0.01011 1.92185 A3 1.93327 0.00037 0.00084 -0.00595 -0.00494 1.92832 A4 1.91943 -0.00086 -0.00151 -0.00614 -0.00761 1.91182 A5 1.88557 0.00051 -0.00054 0.00287 0.00251 1.88808 A6 1.94948 0.00022 -0.00021 0.01068 0.00996 1.95945 A7 1.93191 -0.00084 0.00027 -0.01061 -0.01013 1.92178 A8 1.91953 -0.00086 -0.00151 -0.00613 -0.00760 1.91192 A9 1.94948 0.00021 -0.00021 0.01068 0.00996 1.95944 A10 1.84042 0.00064 0.00121 0.00922 0.01035 1.85076 A11 1.93321 0.00038 0.00084 -0.00595 -0.00494 1.92827 A12 1.88561 0.00051 -0.00054 0.00287 0.00252 1.88813 A13 2.07067 0.00023 0.00082 -0.00458 -0.00367 2.06700 A14 2.10065 -0.00025 -0.00047 0.00830 0.00756 2.10821 A15 2.10931 0.00003 -0.00029 -0.00289 -0.00308 2.10623 A16 2.07064 0.00023 0.00082 -0.00458 -0.00367 2.06697 A17 2.10068 -0.00025 -0.00047 0.00831 0.00757 2.10824 A18 2.10931 0.00003 -0.00029 -0.00290 -0.00309 2.10622 A19 2.10739 0.00000 -0.00019 0.00018 0.00005 2.10744 A20 2.10529 0.00008 0.00002 0.00200 0.00189 2.10718 A21 2.07035 -0.00008 0.00019 -0.00219 -0.00195 2.06841 A22 2.10529 0.00008 0.00002 0.00199 0.00189 2.10718 A23 2.10740 0.00000 -0.00019 0.00018 0.00005 2.10745 A24 2.07035 -0.00008 0.00019 -0.00219 -0.00194 2.06841 D1 1.20319 -0.00007 -0.00421 0.07613 0.07200 1.27519 D2 -0.82352 0.00016 -0.00496 0.07480 0.06982 -0.75370 D3 -2.91706 -0.00004 -0.00308 0.06836 0.06532 -2.85175 D4 -0.82351 0.00016 -0.00496 0.07479 0.06982 -0.75370 D5 -2.85022 0.00038 -0.00570 0.07347 0.06764 -2.78259 D6 1.33942 0.00018 -0.00382 0.06702 0.06313 1.40255 D7 -2.91694 -0.00004 -0.00308 0.06837 0.06532 -2.85162 D8 1.33953 0.00018 -0.00382 0.06704 0.06314 1.40268 D9 -0.75401 -0.00002 -0.00194 0.06060 0.05864 -0.69537 D10 -0.51701 -0.00061 0.00286 -0.04082 -0.03802 -0.55503 D11 2.70074 -0.00075 0.00205 -0.05299 -0.05107 2.64967 D12 1.49063 0.00065 0.00445 -0.03134 -0.02687 1.46376 D13 -1.57481 0.00051 0.00364 -0.04352 -0.03992 -1.61472 D14 -2.67933 0.00006 0.00206 -0.03045 -0.02845 -2.70778 D15 0.53842 -0.00008 0.00124 -0.04262 -0.04150 0.49692 D16 -2.67954 0.00006 0.00207 -0.03060 -0.02859 -2.70813 D17 0.53826 -0.00008 0.00126 -0.04280 -0.04166 0.49660 D18 -0.51734 -0.00060 0.00288 -0.04099 -0.03818 -0.55552 D19 2.70046 -0.00074 0.00206 -0.05319 -0.05125 2.64921 D20 1.49028 0.00066 0.00447 -0.03151 -0.02702 1.46326 D21 -1.57510 0.00052 0.00366 -0.04371 -0.04009 -1.61520 D22 -0.03637 0.00002 0.00022 0.00521 0.00542 -0.03096 D23 3.08657 0.00003 0.00076 0.00445 0.00523 3.09181 D24 -3.10011 -0.00013 -0.00067 -0.00718 -0.00792 -3.10802 D25 0.02284 -0.00012 -0.00013 -0.00794 -0.00810 0.01474 D26 3.08663 0.00003 0.00075 0.00447 0.00526 3.09189 D27 -0.03622 0.00002 0.00020 0.00539 0.00558 -0.03063 D28 0.02296 -0.00012 -0.00014 -0.00794 -0.00810 0.01486 D29 -3.09989 -0.00013 -0.00068 -0.00703 -0.00778 -3.10766 D30 -0.24373 0.00007 -0.00090 0.01571 0.01488 -0.22885 D31 2.91612 0.00007 -0.00142 0.01643 0.01504 2.93115 D32 2.91621 0.00007 -0.00143 0.01658 0.01517 2.93139 D33 -0.20712 0.00006 -0.00195 0.01730 0.01533 -0.19179 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.110500 0.001800 NO RMS Displacement 0.028849 0.001200 NO Predicted change in Energy=-8.577920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214029 -0.747409 0.179324 2 1 0 -2.041394 -1.257074 -0.328586 3 1 0 -1.399629 -0.867576 1.260669 4 6 0 -1.214080 0.747352 -0.179331 5 1 0 -2.041374 1.256934 0.328784 6 1 0 -1.399896 0.867629 -1.260627 7 6 0 0.102783 -1.416415 -0.150969 8 1 0 0.107150 -2.488447 -0.335166 9 6 0 0.102732 1.416410 0.150860 10 1 0 0.107094 2.488499 0.334731 11 6 0 1.248957 0.717964 0.144694 12 1 0 2.200461 1.208952 0.336955 13 6 0 1.249000 -0.717963 -0.144530 14 1 0 2.200535 -1.208894 -0.336781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096478 0.000000 3 H 1.103719 1.757641 0.000000 4 C 1.537187 2.173580 2.171640 0.000000 5 H 2.173529 2.598532 2.407029 1.096480 0.000000 6 H 2.171717 2.407194 3.060698 1.103719 1.757635 7 C 1.513492 2.157413 2.133351 2.533145 3.460400 8 H 2.245313 2.476401 2.728424 3.498619 4.368623 9 C 2.533137 3.460442 2.950483 1.513492 2.157378 10 H 3.498659 4.368673 3.793522 2.245296 2.476430 11 C 2.866150 3.866675 3.282429 2.484434 3.339260 12 H 3.938393 4.951521 4.257447 3.484066 4.242115 13 C 2.484404 3.339343 3.002033 2.866204 3.866628 14 H 3.484047 4.242211 3.953420 3.938438 4.951473 6 7 8 9 10 6 H 0.000000 7 C 2.950635 0.000000 8 H 3.793536 1.087750 0.000000 9 C 2.133389 2.848859 3.934990 0.000000 10 H 2.728261 3.935007 5.021828 1.087751 0.000000 11 C 3.002291 2.440636 3.437305 1.342273 2.115363 12 H 3.953649 3.395714 4.301681 2.116161 2.453453 13 C 3.282747 1.342271 2.115367 2.440642 3.437302 14 H 4.257763 2.116165 2.453471 3.395702 4.301644 11 12 13 14 11 C 0.000000 12 H 1.087839 0.000000 13 C 1.464765 2.202296 0.000000 14 H 2.202295 2.509960 1.087838 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199802 -0.734954 0.226299 2 1 0 -2.026998 -1.276025 -0.248308 3 1 0 -1.385356 -0.786493 1.313088 4 6 0 -1.200358 0.734107 -0.226254 5 1 0 -2.027821 1.274552 0.248607 6 1 0 -1.386219 0.785634 -1.312991 7 6 0 0.117233 -1.423084 -0.061017 8 1 0 0.121960 -2.504625 -0.176985 9 6 0 0.116230 1.423165 0.060889 10 1 0 0.120232 2.504745 0.176529 11 6 0 1.262691 0.726114 0.098918 12 1 0 2.214030 1.228607 0.259689 13 6 0 1.263216 -0.725241 -0.098833 14 1 0 2.214915 -1.227037 -0.259646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0663186 5.0268063 2.6656759 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5160972727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001488 -0.000003 0.000008 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418854144 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001197043 -0.001824304 0.001322302 2 1 -0.000285921 0.000316162 0.000345094 3 1 -0.000249227 -0.000173424 -0.000130022 4 6 0.001192736 0.001826742 -0.001319119 5 1 -0.000286650 -0.000313577 -0.000348383 6 1 -0.000246511 0.000170161 0.000129308 7 6 -0.000965723 -0.000554037 -0.000673354 8 1 -0.000110134 -0.000167724 0.000021926 9 6 -0.000965188 0.000551468 0.000673133 10 1 -0.000110917 0.000166558 -0.000015491 11 6 0.000528004 0.000780417 0.000177496 12 1 -0.000111996 0.000139844 -0.000073304 13 6 0.000526409 -0.000778884 -0.000182156 14 1 -0.000111925 -0.000139402 0.000072568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826742 RMS 0.000676144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904211 RMS 0.000374702 Search for a local minimum. Step number 22 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 20 21 22 DE= -1.40D-05 DEPred=-8.58D-05 R= 1.63D-01 Trust test= 1.63D-01 RLast= 2.44D-01 DXMaxT set to 3.46D-01 ITU= 0 1 0 -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00193 0.01304 0.01447 0.01657 0.02008 Eigenvalues --- 0.02045 0.02367 0.03798 0.04412 0.05448 Eigenvalues --- 0.05505 0.09400 0.09404 0.11206 0.11751 Eigenvalues --- 0.12076 0.15368 0.15965 0.15998 0.20569 Eigenvalues --- 0.20654 0.21999 0.25854 0.30738 0.31208 Eigenvalues --- 0.32526 0.32527 0.32686 0.33342 0.34936 Eigenvalues --- 0.34951 0.35066 0.35097 0.44621 0.53912 Eigenvalues --- 0.79480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.02798475D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56198 0.43802 Iteration 1 RMS(Cart)= 0.02070574 RMS(Int)= 0.00021468 Iteration 2 RMS(Cart)= 0.00026964 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07204 -0.00009 -0.00019 -0.00061 -0.00079 2.07125 R2 2.08573 -0.00007 -0.00081 0.00083 0.00002 2.08575 R3 2.90486 0.00190 -0.00090 0.00216 0.00124 2.90611 R4 2.86008 -0.00042 -0.00153 0.00115 -0.00038 2.85970 R5 2.07205 -0.00009 -0.00019 -0.00061 -0.00079 2.07125 R6 2.08573 -0.00007 -0.00081 0.00083 0.00002 2.08575 R7 2.86009 -0.00042 -0.00153 0.00115 -0.00038 2.85970 R8 2.05555 0.00016 0.00018 -0.00008 0.00010 2.05565 R9 2.53652 0.00070 0.00050 0.00064 0.00114 2.53767 R10 2.05555 0.00016 0.00018 -0.00008 0.00010 2.05565 R11 2.53653 0.00070 0.00049 0.00064 0.00114 2.53767 R12 2.05572 -0.00005 -0.00020 0.00018 -0.00003 2.05569 R13 2.76801 0.00159 0.00115 0.00156 0.00272 2.77072 R14 2.05572 -0.00005 -0.00020 0.00018 -0.00002 2.05569 A1 1.85078 -0.00016 -0.00453 0.00541 0.00087 1.85164 A2 1.92185 -0.00031 0.00443 -0.00517 -0.00071 1.92114 A3 1.92832 0.00002 0.00217 0.00263 0.00479 1.93312 A4 1.91182 0.00008 0.00333 -0.00306 0.00030 1.91212 A5 1.88808 0.00021 -0.00110 0.00402 0.00292 1.89100 A6 1.95945 0.00016 -0.00436 -0.00322 -0.00765 1.95180 A7 1.92178 -0.00031 0.00444 -0.00516 -0.00069 1.92109 A8 1.91192 0.00008 0.00333 -0.00308 0.00027 1.91219 A9 1.95944 0.00016 -0.00436 -0.00322 -0.00765 1.95179 A10 1.85076 -0.00016 -0.00453 0.00541 0.00087 1.85163 A11 1.92827 0.00002 0.00216 0.00265 0.00481 1.93308 A12 1.88813 0.00021 -0.00110 0.00401 0.00290 1.89103 A13 2.06700 0.00004 0.00161 0.00232 0.00395 2.07095 A14 2.10821 -0.00034 -0.00331 -0.00262 -0.00596 2.10225 A15 2.10623 0.00029 0.00135 0.00040 0.00178 2.10801 A16 2.06697 0.00004 0.00161 0.00232 0.00396 2.07093 A17 2.10824 -0.00034 -0.00331 -0.00262 -0.00596 2.10228 A18 2.10622 0.00029 0.00135 0.00040 0.00178 2.10800 A19 2.10744 -0.00021 -0.00002 0.00001 0.00000 2.10744 A20 2.10718 0.00007 -0.00083 -0.00012 -0.00097 2.10621 A21 2.06841 0.00014 0.00085 0.00009 0.00095 2.06936 A22 2.10718 0.00007 -0.00083 -0.00012 -0.00097 2.10621 A23 2.10745 -0.00021 -0.00002 0.00000 -0.00001 2.10745 A24 2.06841 0.00014 0.00085 0.00009 0.00095 2.06936 D1 1.27519 -0.00040 -0.03154 -0.01308 -0.04464 1.23055 D2 -0.75370 -0.00007 -0.03058 -0.01486 -0.04545 -0.79915 D3 -2.85175 -0.00048 -0.02861 -0.01572 -0.04434 -2.89609 D4 -0.75370 -0.00006 -0.03058 -0.01486 -0.04545 -0.79915 D5 -2.78259 0.00027 -0.02963 -0.01664 -0.04626 -2.82885 D6 1.40255 -0.00015 -0.02765 -0.01751 -0.04515 1.35740 D7 -2.85162 -0.00048 -0.02861 -0.01576 -0.04438 -2.89600 D8 1.40268 -0.00015 -0.02766 -0.01754 -0.04519 1.35748 D9 -0.69537 -0.00057 -0.02568 -0.01840 -0.04408 -0.73945 D10 -0.55503 -0.00014 0.01665 0.00716 0.02379 -0.53124 D11 2.64967 -0.00008 0.02237 0.00534 0.02769 2.67735 D12 1.46376 -0.00021 0.01177 0.01737 0.02915 1.49292 D13 -1.61472 -0.00015 0.01748 0.01555 0.03305 -1.58168 D14 -2.70778 0.00013 0.01246 0.01423 0.02668 -2.68110 D15 0.49692 0.00019 0.01818 0.01241 0.03057 0.52749 D16 -2.70813 0.00013 0.01252 0.01429 0.02680 -2.68133 D17 0.49660 0.00019 0.01825 0.01246 0.03069 0.52729 D18 -0.55552 -0.00014 0.01672 0.00725 0.02395 -0.53157 D19 2.64921 -0.00008 0.02245 0.00542 0.02785 2.67706 D20 1.46326 -0.00020 0.01184 0.01747 0.02932 1.49257 D21 -1.61520 -0.00014 0.01756 0.01563 0.03321 -1.58199 D22 -0.03096 -0.00014 -0.00237 0.00017 -0.00220 -0.03316 D23 3.09181 -0.00015 -0.00229 -0.00155 -0.00385 3.08796 D24 -3.10802 -0.00007 0.00347 -0.00175 0.00170 -3.10632 D25 0.01474 -0.00008 0.00355 -0.00348 0.00006 0.01480 D26 3.09189 -0.00015 -0.00230 -0.00157 -0.00388 3.08801 D27 -0.03063 -0.00014 -0.00244 0.00012 -0.00233 -0.03296 D28 0.01486 -0.00008 0.00355 -0.00351 0.00003 0.01489 D29 -3.10766 -0.00007 0.00341 -0.00182 0.00158 -3.10609 D30 -0.22885 -0.00005 -0.00652 -0.00741 -0.01392 -0.24278 D31 2.93115 -0.00004 -0.00659 -0.00572 -0.01231 2.91885 D32 2.93139 -0.00004 -0.00665 -0.00574 -0.01239 2.91899 D33 -0.19179 -0.00003 -0.00672 -0.00406 -0.01078 -0.20257 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.071934 0.001800 NO RMS Displacement 0.020774 0.001200 NO Predicted change in Energy=-4.858699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211087 -0.744773 0.191294 2 1 0 -2.051800 -1.256973 -0.290574 3 1 0 -1.372984 -0.847022 1.278287 4 6 0 -1.211133 0.744721 -0.191293 5 1 0 -2.051807 1.256853 0.290719 6 1 0 -1.373180 0.847050 -1.278257 7 6 0 0.098768 -1.416060 -0.160420 8 1 0 0.100542 -2.486140 -0.355965 9 6 0 0.098716 1.416053 0.160353 10 1 0 0.100476 2.486173 0.355685 11 6 0 1.245176 0.716838 0.153643 12 1 0 2.195672 1.205237 0.357083 13 6 0 1.245213 -0.716825 -0.153544 14 1 0 2.195737 -1.205172 -0.356980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096058 0.000000 3 H 1.103730 1.757889 0.000000 4 C 1.537845 2.173328 2.172443 0.000000 5 H 2.173294 2.580159 2.421236 1.096060 0.000000 6 H 2.172500 2.421354 3.066887 1.103730 1.757884 7 C 1.513290 2.160368 2.135354 2.527007 3.460197 8 H 2.247714 2.479456 2.743859 3.490855 4.365868 9 C 2.526996 3.460219 2.921846 1.513290 2.160345 10 H 3.490879 4.365900 3.759317 2.247701 2.479470 11 C 2.858488 3.868244 3.250422 2.480567 3.343726 12 H 3.928872 4.952065 4.218494 3.481252 4.248311 13 C 2.480545 3.343775 2.986979 2.858528 3.868219 14 H 3.481238 4.248371 3.941844 3.928905 4.952041 6 7 8 9 10 6 H 0.000000 7 C 2.921961 0.000000 8 H 3.759340 1.087802 0.000000 9 C 2.135378 2.850221 3.936203 0.000000 10 H 2.743748 3.936215 5.022982 1.087803 0.000000 11 C 2.987153 2.441750 3.439325 1.342877 2.117004 12 H 3.941997 3.396471 4.303983 2.116689 2.455737 13 C 3.250642 1.342875 2.117007 2.441753 3.439322 14 H 4.218713 2.116693 2.455753 3.396462 4.303957 11 12 13 14 11 C 0.000000 12 H 1.087825 0.000000 13 C 1.466205 2.204186 0.000000 14 H 2.204184 2.513953 1.087825 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195787 -0.730453 0.241328 2 1 0 -2.036343 -1.274376 -0.204717 3 1 0 -1.357660 -0.758867 1.332753 4 6 0 -1.196277 0.729696 -0.241300 5 1 0 -2.037108 1.273058 0.204917 6 1 0 -1.358349 0.758095 -1.332696 7 6 0 0.114271 -1.423635 -0.064114 8 1 0 0.116367 -2.504505 -0.186706 9 6 0 0.113368 1.423703 0.064034 10 1 0 0.114806 2.504600 0.186412 11 6 0 1.260038 0.725984 0.104698 12 1 0 2.210386 1.227329 0.274566 13 6 0 1.260507 -0.725198 -0.104645 14 1 0 2.211178 -1.225922 -0.274540 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0627092 5.0382547 2.6762171 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6156782829 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001368 0.000003 0.000018 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418905947 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807874 -0.000844801 0.000178787 2 1 -0.000247568 0.000033474 0.000045499 3 1 -0.000181132 -0.000017346 -0.000095346 4 6 0.000805465 0.000846180 -0.000176601 5 1 -0.000247772 -0.000031997 -0.000047623 6 1 -0.000179217 0.000014721 0.000094961 7 6 -0.000657505 -0.000310645 -0.000067906 8 1 -0.000046837 -0.000075359 0.000043457 9 6 -0.000657217 0.000310565 0.000067400 10 1 -0.000047220 0.000074403 -0.000039210 11 6 0.000374036 0.000268089 0.000062511 12 1 -0.000048182 0.000020629 -0.000009062 13 6 0.000373551 -0.000267442 -0.000065375 14 1 -0.000048275 -0.000020470 0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846180 RMS 0.000328384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807750 RMS 0.000179343 Search for a local minimum. Step number 23 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 DE= -5.18D-05 DEPred=-4.86D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.8135D-01 5.1163D-01 Trust test= 1.07D+00 RLast= 1.71D-01 DXMaxT set to 5.12D-01 ITU= 1 0 1 0 -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01307 0.01457 0.01659 0.02016 Eigenvalues --- 0.02044 0.02367 0.03835 0.04361 0.05466 Eigenvalues --- 0.05920 0.09325 0.09342 0.10328 0.11910 Eigenvalues --- 0.12014 0.15282 0.15960 0.15998 0.20499 Eigenvalues --- 0.20514 0.21999 0.26520 0.31196 0.31977 Eigenvalues --- 0.32526 0.32527 0.32558 0.34329 0.34951 Eigenvalues --- 0.35055 0.35066 0.35139 0.43782 0.53876 Eigenvalues --- 0.74145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-3.53033745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03931 -0.04335 0.00404 Iteration 1 RMS(Cart)= 0.00131155 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07125 0.00015 -0.00003 0.00008 0.00005 2.07130 R2 2.08575 -0.00007 -0.00001 -0.00062 -0.00063 2.08512 R3 2.90611 0.00081 0.00004 0.00292 0.00296 2.90907 R4 2.85970 -0.00032 -0.00003 -0.00057 -0.00060 2.85911 R5 2.07125 0.00015 -0.00003 0.00008 0.00005 2.07130 R6 2.08575 -0.00007 -0.00001 -0.00062 -0.00062 2.08512 R7 2.85970 -0.00032 -0.00003 -0.00057 -0.00060 2.85911 R8 2.05565 0.00007 0.00001 0.00010 0.00011 2.05576 R9 2.53767 0.00049 0.00005 0.00027 0.00032 2.53799 R10 2.05565 0.00007 0.00001 0.00010 0.00011 2.05576 R11 2.53767 0.00049 0.00005 0.00027 0.00032 2.53799 R12 2.05569 -0.00003 0.00000 -0.00006 -0.00006 2.05563 R13 2.77072 0.00068 0.00012 0.00108 0.00120 2.77193 R14 2.05569 -0.00003 0.00000 -0.00006 -0.00006 2.05563 A1 1.85164 -0.00006 -0.00001 -0.00100 -0.00101 1.85063 A2 1.92114 -0.00010 0.00001 -0.00108 -0.00106 1.92008 A3 1.93312 0.00000 0.00021 0.00022 0.00043 1.93354 A4 1.91212 -0.00009 0.00004 0.00026 0.00030 1.91242 A5 1.89100 0.00009 0.00010 0.00077 0.00088 1.89188 A6 1.95180 0.00016 -0.00034 0.00078 0.00043 1.95223 A7 1.92109 -0.00009 0.00001 -0.00107 -0.00105 1.92004 A8 1.91219 -0.00009 0.00004 0.00024 0.00029 1.91248 A9 1.95179 0.00016 -0.00034 0.00078 0.00043 1.95222 A10 1.85163 -0.00006 -0.00001 -0.00100 -0.00101 1.85062 A11 1.93308 0.00000 0.00021 0.00022 0.00043 1.93352 A12 1.89103 0.00009 0.00010 0.00076 0.00087 1.89190 A13 2.07095 0.00003 0.00017 -0.00009 0.00008 2.07103 A14 2.10225 -0.00018 -0.00026 -0.00013 -0.00041 2.10184 A15 2.10801 0.00015 0.00008 0.00018 0.00027 2.10828 A16 2.07093 0.00003 0.00017 -0.00009 0.00009 2.07101 A17 2.10228 -0.00018 -0.00027 -0.00014 -0.00041 2.10187 A18 2.10800 0.00015 0.00008 0.00018 0.00027 2.10827 A19 2.10744 -0.00005 0.00000 -0.00012 -0.00012 2.10732 A20 2.10621 0.00003 -0.00005 0.00048 0.00043 2.10664 A21 2.06936 0.00003 0.00005 -0.00036 -0.00031 2.06904 A22 2.10621 0.00003 -0.00005 0.00048 0.00043 2.10664 A23 2.10745 -0.00005 0.00000 -0.00012 -0.00012 2.10733 A24 2.06936 0.00003 0.00005 -0.00036 -0.00032 2.06904 D1 1.23055 -0.00020 -0.00205 0.00290 0.00086 1.23141 D2 -0.79915 -0.00002 -0.00207 0.00459 0.00252 -0.79663 D3 -2.89609 -0.00016 -0.00201 0.00296 0.00096 -2.89513 D4 -0.79915 -0.00002 -0.00207 0.00459 0.00252 -0.79663 D5 -2.82885 0.00017 -0.00209 0.00627 0.00418 -2.82467 D6 1.35740 0.00002 -0.00203 0.00465 0.00262 1.36002 D7 -2.89600 -0.00016 -0.00201 0.00295 0.00094 -2.89506 D8 1.35748 0.00002 -0.00203 0.00463 0.00260 1.36009 D9 -0.73945 -0.00012 -0.00197 0.00301 0.00104 -0.73841 D10 -0.53124 -0.00005 0.00109 -0.00387 -0.00278 -0.53402 D11 2.67735 -0.00006 0.00129 -0.00312 -0.00183 2.67552 D12 1.49292 -0.00008 0.00125 -0.00451 -0.00325 1.48966 D13 -1.58168 -0.00009 0.00146 -0.00376 -0.00230 -1.58398 D14 -2.68110 -0.00004 0.00116 -0.00319 -0.00202 -2.68313 D15 0.52749 -0.00005 0.00137 -0.00244 -0.00108 0.52641 D16 -2.68133 -0.00004 0.00117 -0.00313 -0.00197 -2.68330 D17 0.52729 -0.00005 0.00137 -0.00239 -0.00102 0.52627 D18 -0.53157 -0.00005 0.00110 -0.00380 -0.00270 -0.53427 D19 2.67706 -0.00006 0.00130 -0.00305 -0.00175 2.67530 D20 1.49257 -0.00007 0.00126 -0.00443 -0.00317 1.48940 D21 -1.58199 -0.00009 0.00147 -0.00369 -0.00222 -1.58421 D22 -0.03316 -0.00005 -0.00011 0.00007 -0.00004 -0.03320 D23 3.08796 -0.00001 -0.00017 -0.00004 -0.00021 3.08775 D24 -3.10632 -0.00005 0.00010 0.00084 0.00094 -3.10538 D25 0.01480 -0.00002 0.00004 0.00073 0.00077 0.01557 D26 3.08801 -0.00002 -0.00017 -0.00005 -0.00023 3.08779 D27 -0.03296 -0.00005 -0.00011 0.00001 -0.00010 -0.03306 D28 0.01489 -0.00002 0.00003 0.00072 0.00075 0.01564 D29 -3.10609 -0.00005 0.00009 0.00079 0.00088 -3.10521 D30 -0.24278 0.00003 -0.00061 0.00098 0.00038 -0.24240 D31 2.91885 0.00000 -0.00054 0.00108 0.00054 2.91939 D32 2.91899 0.00000 -0.00055 0.00105 0.00050 2.91949 D33 -0.20257 -0.00003 -0.00049 0.00115 0.00066 -0.20191 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.003789 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-3.240112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210670 -0.745661 0.190988 2 1 0 -2.051467 -1.256635 -0.292094 3 1 0 -1.374665 -0.849027 1.277224 4 6 0 -1.210713 0.745610 -0.190984 5 1 0 -2.051482 1.256526 0.292211 6 1 0 -1.374823 0.849040 -1.277197 7 6 0 0.098952 -1.416963 -0.160202 8 1 0 0.100984 -2.487337 -0.354453 9 6 0 0.098900 1.416957 0.160155 10 1 0 0.100912 2.487360 0.354248 11 6 0 1.245240 0.717222 0.153377 12 1 0 2.195904 1.205463 0.356239 13 6 0 1.245274 -0.717201 -0.153309 14 1 0 2.195963 -1.205392 -0.356173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096085 0.000000 3 H 1.103399 1.756976 0.000000 4 C 1.539412 2.173954 2.173794 0.000000 5 H 2.173928 2.580192 2.421092 1.096086 0.000000 6 H 2.173841 2.421186 3.067328 1.103399 1.756973 7 C 1.512975 2.160417 2.135484 2.528417 3.460721 8 H 2.247527 2.480234 2.742986 3.492738 4.366669 9 C 2.528407 3.460737 2.924709 1.512974 2.160398 10 H 3.492754 4.366691 3.763070 2.247517 2.480242 11 C 2.858835 3.868182 3.252702 2.480140 3.343426 12 H 3.929242 4.952012 4.221150 3.480798 4.248175 13 C 2.480124 3.343464 2.987957 2.858864 3.868163 14 H 3.480789 4.248222 3.942635 3.929267 4.951993 6 7 8 9 10 6 H 0.000000 7 C 2.924801 0.000000 8 H 3.763094 1.087859 0.000000 9 C 2.135502 2.851970 3.938063 0.000000 10 H 2.742900 3.938071 5.024925 1.087860 0.000000 11 C 2.988085 2.442755 3.440408 1.343045 2.117363 12 H 3.942745 3.397210 4.304712 2.116744 2.456065 13 C 3.252867 1.343045 2.117366 2.442757 3.440405 14 H 4.221314 2.116748 2.456078 3.397202 4.304690 11 12 13 14 11 C 0.000000 12 H 1.087793 0.000000 13 C 1.466842 2.204535 0.000000 14 H 2.204532 2.513912 1.087793 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195563 -0.731368 0.240854 2 1 0 -2.036230 -1.273968 -0.206656 3 1 0 -1.359541 -0.761272 1.331590 4 6 0 -1.195967 0.730742 -0.240834 5 1 0 -2.036865 1.272880 0.206805 6 1 0 -1.360093 0.760631 -1.331549 7 6 0 0.114227 -1.424509 -0.064267 8 1 0 0.116523 -2.505547 -0.185879 9 6 0 0.113478 1.424565 0.064211 10 1 0 0.115227 2.505623 0.185663 11 6 0 1.259990 0.726247 0.104637 12 1 0 2.210533 1.227292 0.274097 13 6 0 1.260377 -0.725595 -0.104599 14 1 0 2.211188 -1.226125 -0.274080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570760 5.0393739 2.6746488 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5717124017 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000001 0.000027 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910170 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560783 -0.000191216 -0.000225471 2 1 -0.000208599 0.000013134 -0.000012894 3 1 -0.000106274 0.000033465 0.000100025 4 6 0.000558889 0.000192355 0.000227567 5 1 -0.000208937 -0.000012199 0.000011167 6 1 -0.000104818 -0.000035669 -0.000100208 7 6 -0.000422659 -0.000115509 0.000015368 8 1 -0.000028982 -0.000026566 0.000014375 9 6 -0.000422304 0.000116109 -0.000016660 10 1 -0.000029310 0.000025881 -0.000011039 11 6 0.000230762 0.000050199 -0.000008923 12 1 -0.000024382 0.000016241 -0.000007396 13 6 0.000230366 -0.000049905 0.000007105 14 1 -0.000024536 -0.000016320 0.000006985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560783 RMS 0.000184941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276198 RMS 0.000089785 Search for a local minimum. Step number 24 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 24 DE= -4.22D-06 DEPred=-3.24D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.6045D-01 3.4686D-02 Trust test= 1.30D+00 RLast= 1.16D-02 DXMaxT set to 5.12D-01 ITU= 1 1 0 1 0 -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00243 0.01306 0.01444 0.01659 0.02017 Eigenvalues --- 0.02053 0.02367 0.03832 0.04577 0.05465 Eigenvalues --- 0.05783 0.08156 0.09328 0.09486 0.11943 Eigenvalues --- 0.12018 0.15240 0.15959 0.15998 0.20255 Eigenvalues --- 0.20503 0.21999 0.27356 0.31198 0.31882 Eigenvalues --- 0.32526 0.32527 0.33169 0.34794 0.34951 Eigenvalues --- 0.35066 0.35086 0.37475 0.41522 0.53881 Eigenvalues --- 0.62961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.00808327D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45781 -0.42562 -0.00816 -0.02403 Iteration 1 RMS(Cart)= 0.00075972 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07130 0.00016 0.00001 0.00027 0.00027 2.07157 R2 2.08512 0.00011 -0.00024 0.00033 0.00009 2.08521 R3 2.90907 0.00007 0.00145 -0.00054 0.00091 2.90997 R4 2.85911 -0.00024 -0.00020 -0.00058 -0.00079 2.85832 R5 2.07130 0.00016 0.00001 0.00027 0.00027 2.07158 R6 2.08512 0.00011 -0.00024 0.00033 0.00009 2.08521 R7 2.85911 -0.00024 -0.00020 -0.00058 -0.00079 2.85832 R8 2.05576 0.00002 0.00004 0.00000 0.00004 2.05580 R9 2.53799 0.00028 0.00016 0.00021 0.00036 2.53835 R10 2.05576 0.00002 0.00004 0.00000 0.00004 2.05580 R11 2.53799 0.00028 0.00016 0.00021 0.00036 2.53835 R12 2.05563 -0.00002 -0.00002 -0.00002 -0.00003 2.05560 R13 2.77193 0.00025 0.00058 0.00010 0.00068 2.77261 R14 2.05563 -0.00002 -0.00002 -0.00002 -0.00003 2.05560 A1 1.85063 -0.00001 -0.00019 -0.00036 -0.00055 1.85008 A2 1.92008 -0.00008 -0.00075 -0.00027 -0.00102 1.91906 A3 1.93354 0.00002 0.00023 0.00051 0.00074 1.93428 A4 1.91242 -0.00010 -0.00004 -0.00032 -0.00036 1.91206 A5 1.89188 0.00005 0.00056 0.00009 0.00065 1.89252 A6 1.95223 0.00012 0.00019 0.00031 0.00050 1.95272 A7 1.92004 -0.00008 -0.00075 -0.00025 -0.00100 1.91904 A8 1.91248 -0.00010 -0.00004 -0.00034 -0.00038 1.91210 A9 1.95222 0.00012 0.00019 0.00031 0.00050 1.95272 A10 1.85062 -0.00001 -0.00019 -0.00036 -0.00055 1.85008 A11 1.93352 0.00002 0.00023 0.00052 0.00075 1.93427 A12 1.89190 0.00005 0.00055 0.00008 0.00063 1.89254 A13 2.07103 0.00001 0.00008 -0.00001 0.00007 2.07110 A14 2.10184 -0.00008 -0.00020 -0.00016 -0.00035 2.10149 A15 2.10828 0.00007 0.00011 0.00014 0.00024 2.10852 A16 2.07101 0.00001 0.00008 0.00000 0.00008 2.07109 A17 2.10187 -0.00008 -0.00020 -0.00016 -0.00036 2.10150 A18 2.10827 0.00007 0.00011 0.00014 0.00025 2.10852 A19 2.10732 -0.00001 -0.00005 0.00002 -0.00003 2.10729 A20 2.10664 -0.00002 0.00021 0.00001 0.00022 2.10686 A21 2.06904 0.00004 -0.00016 -0.00003 -0.00019 2.06886 A22 2.10664 -0.00002 0.00021 0.00001 0.00022 2.10686 A23 2.10733 -0.00001 -0.00005 0.00002 -0.00003 2.10730 A24 2.06904 0.00004 -0.00016 -0.00003 -0.00019 2.06885 D1 1.23141 -0.00014 0.00069 -0.00115 -0.00046 1.23095 D2 -0.79663 -0.00002 0.00137 -0.00037 0.00100 -0.79563 D3 -2.89513 -0.00009 0.00058 -0.00044 0.00014 -2.89499 D4 -0.79663 -0.00002 0.00137 -0.00037 0.00100 -0.79563 D5 -2.82467 0.00010 0.00205 0.00041 0.00246 -2.82221 D6 1.36002 0.00003 0.00126 0.00033 0.00160 1.36162 D7 -2.89506 -0.00009 0.00057 -0.00047 0.00011 -2.89495 D8 1.36009 0.00003 0.00125 0.00031 0.00157 1.36165 D9 -0.73841 -0.00004 0.00047 0.00024 0.00071 -0.73771 D10 -0.53402 -0.00003 -0.00142 -0.00030 -0.00173 -0.53575 D11 2.67552 -0.00005 -0.00117 0.00010 -0.00108 2.67445 D12 1.48966 0.00000 -0.00120 -0.00041 -0.00160 1.48806 D13 -1.58398 -0.00002 -0.00095 0.00000 -0.00095 -1.58493 D14 -2.68313 -0.00002 -0.00075 -0.00055 -0.00130 -2.68443 D15 0.52641 -0.00004 -0.00051 -0.00015 -0.00065 0.52576 D16 -2.68330 -0.00002 -0.00072 -0.00050 -0.00122 -2.68452 D17 0.52627 -0.00004 -0.00048 -0.00011 -0.00059 0.52569 D18 -0.53427 -0.00003 -0.00138 -0.00023 -0.00161 -0.53588 D19 2.67530 -0.00005 -0.00114 0.00016 -0.00098 2.67433 D20 1.48940 0.00000 -0.00116 -0.00032 -0.00148 1.48792 D21 -1.58421 -0.00002 -0.00091 0.00007 -0.00085 -1.58505 D22 -0.03320 -0.00002 0.00004 -0.00042 -0.00038 -0.03358 D23 3.08775 0.00001 -0.00009 -0.00011 -0.00020 3.08755 D24 -3.10538 -0.00003 0.00029 0.00000 0.00029 -3.10509 D25 0.01557 0.00000 0.00016 0.00031 0.00047 0.01605 D26 3.08779 0.00001 -0.00010 -0.00011 -0.00021 3.08757 D27 -0.03306 -0.00002 0.00001 -0.00046 -0.00045 -0.03351 D28 0.01564 0.00000 0.00015 0.00029 0.00044 0.01608 D29 -3.10521 -0.00003 0.00027 -0.00006 0.00021 -3.10500 D30 -0.24240 0.00005 0.00008 0.00080 0.00089 -0.24151 D31 2.91939 0.00002 0.00021 0.00050 0.00071 2.92010 D32 2.91949 0.00002 0.00019 0.00046 0.00066 2.92015 D33 -0.20191 0.00000 0.00032 0.00016 0.00048 -0.20143 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002024 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-1.103243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210189 -0.746008 0.190596 2 1 0 -2.051533 -1.255749 -0.293165 3 1 0 -1.375496 -0.849698 1.276651 4 6 0 -1.210227 0.745960 -0.190585 5 1 0 -2.051561 1.255654 0.293244 6 1 0 -1.375606 0.849685 -1.276626 7 6 0 0.098992 -1.417449 -0.160180 8 1 0 0.101013 -2.487979 -0.353702 9 6 0 0.098940 1.417446 0.160155 10 1 0 0.100934 2.487991 0.353593 11 6 0 1.245356 0.717470 0.153081 12 1 0 2.196126 1.205658 0.355474 13 6 0 1.245385 -0.717439 -0.153055 14 1 0 2.196177 -1.205583 -0.355452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096230 0.000000 3 H 1.103446 1.756766 0.000000 4 C 1.539892 2.173742 2.173987 0.000000 5 H 2.173728 2.578957 2.420054 1.096231 0.000000 6 H 2.174015 2.420108 3.067104 1.103446 1.756764 7 C 1.512559 2.160692 2.135636 2.528897 3.460629 8 H 2.247215 2.481030 2.742643 3.493468 4.366566 9 C 2.528889 3.460636 2.925828 1.512558 2.160682 10 H 3.493474 4.366577 3.764578 2.247208 2.481034 11 C 2.858825 3.868101 3.253812 2.479679 3.343494 12 H 3.929271 4.951955 4.222504 3.480337 4.248437 13 C 2.479669 3.343513 2.988406 2.858842 3.868092 14 H 3.480332 4.248462 3.943002 3.929286 4.951947 6 7 8 9 10 6 H 0.000000 7 C 2.925883 0.000000 8 H 3.764597 1.087882 0.000000 9 C 2.135645 2.852937 3.939086 0.000000 10 H 2.742595 3.939090 5.025987 1.087883 0.000000 11 C 2.988475 2.443392 3.441112 1.343237 2.117700 12 H 3.943062 3.397729 4.305274 2.116882 2.456463 13 C 3.253903 1.343236 2.117702 2.443393 3.441111 14 H 4.222596 2.116885 2.456472 3.397725 4.305262 11 12 13 14 11 C 0.000000 12 H 1.087775 0.000000 13 C 1.467202 2.204725 0.000000 14 H 2.204723 2.513862 1.087775 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195295 -0.731653 0.240418 2 1 0 -2.036556 -1.272955 -0.207903 3 1 0 -1.360597 -0.761967 1.330992 4 6 0 -1.195557 0.731246 -0.240408 5 1 0 -2.036974 1.272248 0.207985 6 1 0 -1.360941 0.761545 -1.330970 7 6 0 0.113992 -1.425000 -0.064328 8 1 0 0.116179 -2.506134 -0.185289 9 6 0 0.113504 1.425036 0.064298 10 1 0 0.115332 2.506181 0.185175 11 6 0 1.260027 0.726349 0.104396 12 1 0 2.210720 1.227209 0.273440 13 6 0 1.260279 -0.725924 -0.104377 14 1 0 2.211147 -1.226449 -0.273429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545654 5.0405590 2.6740202 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5561516116 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000002 0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911548 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225106 0.000066353 -0.000235983 2 1 -0.000098985 -0.000011464 0.000002318 3 1 -0.000038244 0.000011571 0.000085537 4 6 0.000224366 -0.000065747 0.000237160 5 1 -0.000098966 0.000011890 -0.000003275 6 1 -0.000037562 -0.000013023 -0.000085753 7 6 -0.000146050 -0.000002024 0.000045388 8 1 -0.000004248 -0.000004206 0.000002353 9 6 -0.000145761 0.000002790 -0.000046011 10 1 -0.000004381 0.000003786 -0.000000589 11 6 0.000076936 -0.000038174 -0.000007415 12 1 -0.000014581 0.000016548 -0.000006700 13 6 0.000077088 0.000038361 0.000006626 14 1 -0.000014718 -0.000016662 0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237160 RMS 0.000087586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121956 RMS 0.000037215 Search for a local minimum. Step number 25 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 DE= -1.38D-06 DEPred=-1.10D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 8.6045D-01 1.9808D-02 Trust test= 1.25D+00 RLast= 6.60D-03 DXMaxT set to 5.12D-01 ITU= 1 1 1 0 1 0 -1 1 1 1 0 0 0 0 0 0 0 0 -1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00239 0.01306 0.01425 0.01659 0.02027 Eigenvalues --- 0.02057 0.02367 0.03829 0.04525 0.05467 Eigenvalues --- 0.05614 0.07635 0.09330 0.09448 0.12022 Eigenvalues --- 0.12103 0.15226 0.15958 0.15998 0.19955 Eigenvalues --- 0.20504 0.21999 0.28199 0.30764 0.31199 Eigenvalues --- 0.32526 0.32527 0.33834 0.34722 0.34951 Eigenvalues --- 0.35066 0.35080 0.35132 0.38090 0.53884 Eigenvalues --- 0.60591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.98656947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86571 -1.22549 0.30815 0.02683 0.02480 Iteration 1 RMS(Cart)= 0.00056558 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 0.00008 0.00025 0.00001 0.00026 2.07183 R2 2.08521 0.00009 0.00026 0.00007 0.00032 2.08553 R3 2.90997 -0.00012 -0.00040 0.00009 -0.00031 2.90967 R4 2.85832 -0.00010 -0.00053 0.00002 -0.00052 2.85780 R5 2.07158 0.00008 0.00025 0.00001 0.00025 2.07183 R6 2.08521 0.00009 0.00026 0.00007 0.00032 2.08553 R7 2.85832 -0.00010 -0.00053 0.00002 -0.00052 2.85780 R8 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R9 2.53835 0.00007 0.00017 -0.00001 0.00016 2.53851 R10 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R11 2.53835 0.00007 0.00017 -0.00001 0.00016 2.53851 R12 2.05560 -0.00001 -0.00002 -0.00001 -0.00002 2.05557 R13 2.77261 0.00002 0.00008 -0.00004 0.00004 2.77265 R14 2.05560 -0.00001 -0.00002 -0.00001 -0.00002 2.05557 A1 1.85008 -0.00001 -0.00041 -0.00011 -0.00052 1.84956 A2 1.91906 -0.00002 -0.00021 0.00002 -0.00019 1.91887 A3 1.93428 0.00002 0.00036 0.00021 0.00057 1.93486 A4 1.91206 -0.00004 -0.00025 -0.00007 -0.00032 1.91174 A5 1.89252 0.00001 0.00003 -0.00007 -0.00004 1.89248 A6 1.95272 0.00004 0.00042 0.00000 0.00043 1.95316 A7 1.91904 -0.00002 -0.00020 0.00003 -0.00018 1.91887 A8 1.91210 -0.00004 -0.00026 -0.00008 -0.00035 1.91175 A9 1.95272 0.00004 0.00043 0.00001 0.00044 1.95316 A10 1.85008 -0.00001 -0.00041 -0.00010 -0.00051 1.84956 A11 1.93427 0.00002 0.00037 0.00021 0.00058 1.93485 A12 1.89254 0.00001 0.00002 -0.00007 -0.00005 1.89249 A13 2.07110 0.00000 -0.00008 0.00008 -0.00001 2.07109 A14 2.10149 -0.00001 -0.00004 0.00006 0.00002 2.10151 A15 2.10852 0.00001 0.00010 -0.00013 -0.00003 2.10849 A16 2.07109 0.00000 -0.00008 0.00008 0.00000 2.07109 A17 2.10150 -0.00001 -0.00004 0.00005 0.00001 2.10152 A18 2.10852 0.00001 0.00010 -0.00012 -0.00003 2.10849 A19 2.10729 -0.00001 0.00002 -0.00018 -0.00016 2.10713 A20 2.10686 -0.00002 0.00004 -0.00001 0.00003 2.10689 A21 2.06886 0.00003 -0.00005 0.00018 0.00013 2.06898 A22 2.10686 -0.00002 0.00004 -0.00001 0.00003 2.10689 A23 2.10730 -0.00001 0.00001 -0.00018 -0.00016 2.10713 A24 2.06885 0.00003 -0.00005 0.00018 0.00013 2.06898 D1 1.23095 -0.00006 -0.00019 -0.00040 -0.00059 1.23037 D2 -0.79563 -0.00001 0.00057 -0.00024 0.00034 -0.79530 D3 -2.89499 -0.00002 0.00045 -0.00010 0.00035 -2.89464 D4 -0.79563 -0.00001 0.00057 -0.00024 0.00033 -0.79529 D5 -2.82221 0.00003 0.00134 -0.00008 0.00125 -2.82096 D6 1.36162 0.00002 0.00121 0.00006 0.00127 1.36288 D7 -2.89495 -0.00002 0.00043 -0.00010 0.00032 -2.89463 D8 1.36165 0.00002 0.00119 0.00005 0.00124 1.36289 D9 -0.73771 0.00001 0.00106 0.00020 0.00125 -0.73645 D10 -0.53575 0.00000 -0.00078 0.00011 -0.00066 -0.53641 D11 2.67445 -0.00001 -0.00043 -0.00002 -0.00046 2.67399 D12 1.48806 0.00000 -0.00105 0.00006 -0.00099 1.48707 D13 -1.58493 0.00000 -0.00071 -0.00008 -0.00079 -1.58571 D14 -2.68443 -0.00001 -0.00107 -0.00008 -0.00115 -2.68558 D15 0.52576 -0.00002 -0.00073 -0.00021 -0.00094 0.52482 D16 -2.68452 -0.00001 -0.00103 -0.00006 -0.00108 -2.68561 D17 0.52569 -0.00002 -0.00069 -0.00019 -0.00088 0.52480 D18 -0.53588 0.00000 -0.00071 0.00014 -0.00057 -0.53645 D19 2.67433 -0.00001 -0.00038 0.00001 -0.00037 2.67396 D20 1.48792 0.00001 -0.00098 0.00009 -0.00089 1.48703 D21 -1.58505 0.00000 -0.00065 -0.00004 -0.00069 -1.58575 D22 -0.03358 0.00000 -0.00033 0.00024 -0.00010 -0.03368 D23 3.08755 0.00001 -0.00003 -0.00015 -0.00018 3.08737 D24 -3.10509 -0.00001 0.00003 0.00009 0.00012 -3.10497 D25 0.01605 0.00000 0.00033 -0.00030 0.00003 0.01608 D26 3.08757 0.00001 -0.00003 -0.00017 -0.00020 3.08738 D27 -0.03351 0.00000 -0.00037 0.00021 -0.00016 -0.03366 D28 0.01608 0.00000 0.00031 -0.00031 0.00000 0.01609 D29 -3.10500 -0.00001 -0.00002 0.00007 0.00005 -3.10495 D30 -0.24151 0.00003 0.00098 -0.00025 0.00074 -0.24078 D31 2.92010 0.00002 0.00068 0.00014 0.00082 2.92092 D32 2.92015 0.00002 0.00065 0.00013 0.00078 2.92093 D33 -0.20143 0.00001 0.00035 0.00051 0.00087 -0.20056 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001583 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-2.268075D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1034 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5399 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5126 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0962 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.1034 -DE/DX = 0.0001 ! ! R7 R(4,9) 1.5126 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,13) 1.3432 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3432 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4672 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9541 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8263 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5529 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.4337 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8829 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9529 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.555 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8824 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0015 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.8255 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.4344 -DE/DX = 0.0 ! ! A13 A(1,7,8) 118.6653 -DE/DX = 0.0 ! ! A14 A(1,7,13) 120.4066 -DE/DX = 0.0 ! ! A15 A(8,7,13) 120.8093 -DE/DX = 0.0 ! ! A16 A(4,9,10) 118.6647 -DE/DX = 0.0 ! ! A17 A(4,9,11) 120.4073 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.8091 -DE/DX = 0.0 ! ! A19 A(9,11,12) 120.7389 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7143 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5367 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.7142 -DE/DX = 0.0 ! ! A23 A(7,13,14) 120.7391 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5365 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 70.5284 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -45.5863 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -165.8706 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -45.5861 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -161.7008 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 78.0149 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -165.8684 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 78.0169 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -42.2675 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -30.696 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 153.2345 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 85.2598 -DE/DX = 0.0 ! ! D13 D(3,1,7,13) -90.8097 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -153.8067 -DE/DX = 0.0 ! ! D15 D(4,1,7,13) 30.1238 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -153.8119 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 30.1196 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -30.7037 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 153.2278 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 85.2517 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -90.8168 -DE/DX = 0.0 ! ! D22 D(1,7,13,11) -1.924 -DE/DX = 0.0 ! ! D23 D(1,7,13,14) 176.9038 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -177.9085 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.9194 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 176.905 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -1.9198 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.9216 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -177.9032 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -13.8376 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 167.3091 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) 167.3121 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -11.5411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210189 -0.746008 0.190596 2 1 0 -2.051533 -1.255749 -0.293165 3 1 0 -1.375496 -0.849698 1.276651 4 6 0 -1.210227 0.745960 -0.190585 5 1 0 -2.051561 1.255654 0.293244 6 1 0 -1.375606 0.849685 -1.276626 7 6 0 0.098992 -1.417449 -0.160180 8 1 0 0.101013 -2.487979 -0.353702 9 6 0 0.098940 1.417446 0.160155 10 1 0 0.100934 2.487991 0.353593 11 6 0 1.245356 0.717470 0.153081 12 1 0 2.196126 1.205658 0.355474 13 6 0 1.245385 -0.717439 -0.153055 14 1 0 2.196177 -1.205583 -0.355452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096230 0.000000 3 H 1.103446 1.756766 0.000000 4 C 1.539892 2.173742 2.173987 0.000000 5 H 2.173728 2.578957 2.420054 1.096231 0.000000 6 H 2.174015 2.420108 3.067104 1.103446 1.756764 7 C 1.512559 2.160692 2.135636 2.528897 3.460629 8 H 2.247215 2.481030 2.742643 3.493468 4.366566 9 C 2.528889 3.460636 2.925828 1.512558 2.160682 10 H 3.493474 4.366577 3.764578 2.247208 2.481034 11 C 2.858825 3.868101 3.253812 2.479679 3.343494 12 H 3.929271 4.951955 4.222504 3.480337 4.248437 13 C 2.479669 3.343513 2.988406 2.858842 3.868092 14 H 3.480332 4.248462 3.943002 3.929286 4.951947 6 7 8 9 10 6 H 0.000000 7 C 2.925883 0.000000 8 H 3.764597 1.087882 0.000000 9 C 2.135645 2.852937 3.939086 0.000000 10 H 2.742595 3.939090 5.025987 1.087883 0.000000 11 C 2.988475 2.443392 3.441112 1.343237 2.117700 12 H 3.943062 3.397729 4.305274 2.116882 2.456463 13 C 3.253903 1.343236 2.117702 2.443393 3.441111 14 H 4.222596 2.116885 2.456472 3.397725 4.305262 11 12 13 14 11 C 0.000000 12 H 1.087775 0.000000 13 C 1.467202 2.204725 0.000000 14 H 2.204723 2.513862 1.087775 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195295 -0.731653 0.240418 2 1 0 -2.036556 -1.272955 -0.207903 3 1 0 -1.360597 -0.761967 1.330992 4 6 0 -1.195557 0.731246 -0.240408 5 1 0 -2.036974 1.272248 0.207985 6 1 0 -1.360941 0.761545 -1.330970 7 6 0 0.113992 -1.425000 -0.064328 8 1 0 0.116179 -2.506134 -0.185289 9 6 0 0.113504 1.425036 0.064298 10 1 0 0.115332 2.506181 0.185175 11 6 0 1.260027 0.726349 0.104396 12 1 0 2.210720 1.227209 0.273440 13 6 0 1.260279 -0.725924 -0.104377 14 1 0 2.211147 -1.226449 -0.273429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545654 5.0405590 2.6740202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18127 -10.18127 -10.17873 Alpha occ. eigenvalues -- -10.17841 -0.83028 -0.73480 -0.73431 -0.61259 Alpha occ. eigenvalues -- -0.58236 -0.50038 -0.48287 -0.43745 -0.41421 Alpha occ. eigenvalues -- -0.40954 -0.38580 -0.36481 -0.32807 -0.31318 Alpha occ. eigenvalues -- -0.29945 -0.20558 Alpha virt. eigenvalues -- -0.01707 0.08744 0.09763 0.13981 0.14125 Alpha virt. eigenvalues -- 0.15348 0.16850 0.17390 0.19455 0.21220 Alpha virt. eigenvalues -- 0.23447 0.25624 0.26978 0.34221 0.40881 Alpha virt. eigenvalues -- 0.48227 0.48786 0.53097 0.55218 0.58231 Alpha virt. eigenvalues -- 0.58615 0.60157 0.60879 0.63742 0.64295 Alpha virt. eigenvalues -- 0.64829 0.66197 0.72455 0.73460 0.76565 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85176 0.86527 0.87670 Alpha virt. eigenvalues -- 0.90958 0.91260 0.94339 0.95279 0.96504 Alpha virt. eigenvalues -- 1.06319 1.06655 1.08660 1.16665 1.25069 Alpha virt. eigenvalues -- 1.34517 1.38608 1.41107 1.50858 1.51748 Alpha virt. eigenvalues -- 1.57891 1.59881 1.70377 1.72747 1.85293 Alpha virt. eigenvalues -- 1.86090 1.90222 1.93330 1.94350 2.00703 Alpha virt. eigenvalues -- 2.03643 2.05480 2.18154 2.18769 2.22659 Alpha virt. eigenvalues -- 2.23833 2.32797 2.38327 2.38979 2.52021 Alpha virt. eigenvalues -- 2.53000 2.55997 2.60906 2.67925 2.69184 Alpha virt. eigenvalues -- 2.74456 2.94588 3.17473 4.09926 4.16097 Alpha virt. eigenvalues -- 4.17202 4.37337 4.38660 4.60232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030998 0.364905 0.359914 0.372954 -0.032900 -0.036855 2 H 0.364905 0.599554 -0.037704 -0.032899 -0.000084 -0.006958 3 H 0.359914 -0.037704 0.606257 -0.036859 -0.006959 0.006685 4 C 0.372954 -0.032899 -0.036859 5.031005 0.364906 0.359910 5 H -0.032900 -0.000084 -0.006959 0.364906 0.599555 -0.037704 6 H -0.036855 -0.006958 0.006685 0.359910 -0.037704 0.606256 7 C 0.371901 -0.029626 -0.041236 -0.028049 0.003796 0.001476 8 H -0.051519 -0.004162 0.002547 0.003774 -0.000140 0.000036 9 C -0.028050 0.003796 0.001476 0.371899 -0.029627 -0.041234 10 H 0.003774 -0.000140 0.000036 -0.051519 -0.004162 0.002546 11 C -0.027362 0.000779 0.003808 -0.035437 0.003143 -0.007362 12 H -0.000094 0.000009 0.000007 0.006480 -0.000148 -0.000178 13 C -0.035437 0.003143 -0.007364 -0.027364 0.000779 0.003808 14 H 0.006480 -0.000148 -0.000178 -0.000094 0.000009 0.000007 7 8 9 10 11 12 1 C 0.371901 -0.051519 -0.028050 0.003774 -0.027362 -0.000094 2 H -0.029626 -0.004162 0.003796 -0.000140 0.000779 0.000009 3 H -0.041236 0.002547 0.001476 0.000036 0.003808 0.000007 4 C -0.028049 0.003774 0.371899 -0.051519 -0.035437 0.006480 5 H 0.003796 -0.000140 -0.029627 -0.004162 0.003143 -0.000148 6 H 0.001476 0.000036 -0.041234 0.002546 -0.007362 -0.000178 7 C 4.934402 0.361427 -0.039860 0.000278 -0.032225 0.005829 8 H 0.361427 0.600699 0.000278 0.000013 0.005069 -0.000168 9 C -0.039860 0.000278 4.934402 0.361426 0.665173 -0.050025 10 H 0.000278 0.000013 0.361426 0.600700 -0.035830 -0.008025 11 C -0.032225 0.005069 0.665173 -0.035830 4.826429 0.361580 12 H 0.005829 -0.000168 -0.050025 -0.008025 0.361580 0.615008 13 C 0.665170 -0.035830 -0.032224 0.005069 0.435990 -0.047893 14 H -0.050025 -0.008025 0.005829 -0.000168 -0.047893 -0.005103 13 14 1 C -0.035437 0.006480 2 H 0.003143 -0.000148 3 H -0.007364 -0.000178 4 C -0.027364 -0.000094 5 H 0.000779 0.000009 6 H 0.003808 0.000007 7 C 0.665170 -0.050025 8 H -0.035830 -0.008025 9 C -0.032224 0.005829 10 H 0.005069 -0.000168 11 C 0.435990 -0.047893 12 H -0.047893 -0.005103 13 C 4.826434 0.361580 14 H 0.361580 0.615007 Mulliken charges: 1 1 C -0.298709 2 H 0.139536 3 H 0.149569 4 C -0.298706 5 H 0.139538 6 H 0.149567 7 C -0.123258 8 H 0.126002 9 C -0.123258 10 H 0.126002 11 C -0.115862 12 H 0.122721 13 C -0.115863 14 H 0.122722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009604 4 C -0.009601 7 C 0.002744 9 C 0.002743 11 C 0.006859 13 C 0.006859 Electronic spatial extent (au): = 508.2497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3773 Y= 0.0000 Z= 0.0000 Tot= 0.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2400 YY= -34.5698 ZZ= -38.5545 XY= 0.0001 XZ= -0.0001 YZ= 0.4023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5481 YY= 1.2183 ZZ= -2.7664 XY= 0.0001 XZ= -0.0001 YZ= 0.4023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8115 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2219 XXY= 0.0007 XXZ= -0.0002 XZZ= -2.6603 YZZ= -0.0004 YYZ= -0.0002 XYZ= 0.6699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9003 YYYY= -295.4404 ZZZZ= -60.8459 XXXY= 0.0006 XXXZ= -0.0016 YYYX= -0.0011 YYYZ= 4.1444 ZZZX= 0.0003 ZZZY= -1.8269 XXYY= -102.0984 XXZZ= -65.2227 YYZZ= -67.0409 XXYZ= 3.0050 YYXZ= 0.0002 ZZXY= 0.0003 N-N= 2.185561516116D+02 E-N=-9.769022234988D+02 KE= 2.310704308662D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C6H8|CT1515|14-Dec -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.2101894884,-0.7460080149,0.19059 58114|H,-2.051532948,-1.2557486801,-0.2931653802|H,-1.375496297,-0.849 6979935,1.2766510943|C,-1.2102272677,0.745959992,-0.1905847766|H,-2.05 15614798,1.255654131,0.2932442676|H,-1.3756059363,0.8496854049,-1.2766 257993|C,0.0989919682,-1.4174492661,-0.160180479|H,0.1010129055,-2.487 9786985,-0.3537016701|C,0.0989402035,1.4174460919,0.1601553903|H,0.100 9336622,2.4879911861,0.353593176|C,1.2453557946,0.7174702508,0.1530814 821|H,2.196125793,1.20565835,0.3554740227|C,1.2453853888,-0.7174385647 ,-0.1530547865|H,2.1961767015,-1.2055831888,-0.3554523529||Version=EM6 4W-G09RevD.01|State=1-A|HF=-233.4189115|RMSD=7.493e-009|RMSF=8.759e-00 5|Dipole=-0.1484462,0.0000076,-0.0000087|Quadrupole=1.1509606,0.852138 3,-2.003099,0.0000075,-0.0000085,0.4955024|PG=C01 [X(C6H8)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 21 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:29:14 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2101894884,-0.7460080149,0.1905958114 H,0,-2.051532948,-1.2557486801,-0.2931653802 H,0,-1.375496297,-0.8496979935,1.2766510943 C,0,-1.2102272677,0.745959992,-0.1905847766 H,0,-2.0515614798,1.255654131,0.2932442676 H,0,-1.3756059363,0.8496854049,-1.2766257993 C,0,0.0989919682,-1.4174492661,-0.160180479 H,0,0.1010129055,-2.4879786985,-0.3537016701 C,0,0.0989402035,1.4174460919,0.1601553903 H,0,0.1009336622,2.4879911861,0.353593176 C,0,1.2453557946,0.7174702508,0.1530814821 H,0,2.196125793,1.20565835,0.3554740227 C,0,1.2453853888,-0.7174385647,-0.1530547865 H,0,2.1961767015,-1.2055831888,-0.3554523529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1034 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5399 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5126 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0962 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1034 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5126 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3432 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4672 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0018 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.9541 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.8263 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.5529 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.4337 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.8829 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.9529 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.555 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 111.8824 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.0015 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 110.8255 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 108.4344 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 118.6653 calculate D2E/DX2 analytically ! ! A14 A(1,7,13) 120.4066 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 120.8093 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 118.6647 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 120.4073 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 120.8091 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 120.7389 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.7143 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.5367 calculate D2E/DX2 analytically ! ! A22 A(7,13,11) 120.7142 calculate D2E/DX2 analytically ! ! A23 A(7,13,14) 120.7391 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 118.5365 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 70.5284 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -45.5863 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -165.8706 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -45.5861 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -161.7008 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 78.0149 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -165.8684 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 78.0169 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) -42.2675 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -30.696 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 153.2345 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 85.2598 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,13) -90.8097 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -153.8067 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,13) 30.1238 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) -153.8119 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,11) 30.1196 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -30.7037 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,11) 153.2278 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) 85.2517 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,11) -90.8168 calculate D2E/DX2 analytically ! ! D22 D(1,7,13,11) -1.924 calculate D2E/DX2 analytically ! ! D23 D(1,7,13,14) 176.9038 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,11) -177.9085 calculate D2E/DX2 analytically ! ! D25 D(8,7,13,14) 0.9194 calculate D2E/DX2 analytically ! ! D26 D(4,9,11,12) 176.905 calculate D2E/DX2 analytically ! ! D27 D(4,9,11,13) -1.9198 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.9216 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -177.9032 calculate D2E/DX2 analytically ! ! D30 D(9,11,13,7) -13.8376 calculate D2E/DX2 analytically ! ! D31 D(9,11,13,14) 167.3091 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,7) 167.3121 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -11.5411 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210189 -0.746008 0.190596 2 1 0 -2.051533 -1.255749 -0.293165 3 1 0 -1.375496 -0.849698 1.276651 4 6 0 -1.210227 0.745960 -0.190585 5 1 0 -2.051561 1.255654 0.293244 6 1 0 -1.375606 0.849685 -1.276626 7 6 0 0.098992 -1.417449 -0.160180 8 1 0 0.101013 -2.487979 -0.353702 9 6 0 0.098940 1.417446 0.160155 10 1 0 0.100934 2.487991 0.353593 11 6 0 1.245356 0.717470 0.153081 12 1 0 2.196126 1.205658 0.355474 13 6 0 1.245385 -0.717439 -0.153055 14 1 0 2.196177 -1.205583 -0.355452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096230 0.000000 3 H 1.103446 1.756766 0.000000 4 C 1.539892 2.173742 2.173987 0.000000 5 H 2.173728 2.578957 2.420054 1.096231 0.000000 6 H 2.174015 2.420108 3.067104 1.103446 1.756764 7 C 1.512559 2.160692 2.135636 2.528897 3.460629 8 H 2.247215 2.481030 2.742643 3.493468 4.366566 9 C 2.528889 3.460636 2.925828 1.512558 2.160682 10 H 3.493474 4.366577 3.764578 2.247208 2.481034 11 C 2.858825 3.868101 3.253812 2.479679 3.343494 12 H 3.929271 4.951955 4.222504 3.480337 4.248437 13 C 2.479669 3.343513 2.988406 2.858842 3.868092 14 H 3.480332 4.248462 3.943002 3.929286 4.951947 6 7 8 9 10 6 H 0.000000 7 C 2.925883 0.000000 8 H 3.764597 1.087882 0.000000 9 C 2.135645 2.852937 3.939086 0.000000 10 H 2.742595 3.939090 5.025987 1.087883 0.000000 11 C 2.988475 2.443392 3.441112 1.343237 2.117700 12 H 3.943062 3.397729 4.305274 2.116882 2.456463 13 C 3.253903 1.343236 2.117702 2.443393 3.441111 14 H 4.222596 2.116885 2.456472 3.397725 4.305262 11 12 13 14 11 C 0.000000 12 H 1.087775 0.000000 13 C 1.467202 2.204725 0.000000 14 H 2.204723 2.513862 1.087775 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195295 -0.731653 0.240418 2 1 0 -2.036556 -1.272955 -0.207903 3 1 0 -1.360597 -0.761967 1.330992 4 6 0 -1.195557 0.731246 -0.240408 5 1 0 -2.036974 1.272248 0.207985 6 1 0 -1.360941 0.761545 -1.330970 7 6 0 0.113992 -1.425000 -0.064328 8 1 0 0.116179 -2.506134 -0.185289 9 6 0 0.113504 1.425036 0.064298 10 1 0 0.115332 2.506181 0.185175 11 6 0 1.260027 0.726349 0.104396 12 1 0 2.210720 1.227209 0.273440 13 6 0 1.260279 -0.725924 -0.104377 14 1 0 2.211147 -1.226449 -0.273429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545654 5.0405590 2.6740202 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5561516116 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\Cyclohexadiene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911548 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.76D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.16D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.98D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.92D-08 5.49D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.69D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 3.96D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18127 -10.18127 -10.17873 Alpha occ. eigenvalues -- -10.17841 -0.83028 -0.73480 -0.73431 -0.61259 Alpha occ. eigenvalues -- -0.58236 -0.50038 -0.48287 -0.43745 -0.41421 Alpha occ. eigenvalues -- -0.40954 -0.38580 -0.36481 -0.32807 -0.31318 Alpha occ. eigenvalues -- -0.29945 -0.20558 Alpha virt. eigenvalues -- -0.01707 0.08744 0.09763 0.13981 0.14125 Alpha virt. eigenvalues -- 0.15348 0.16850 0.17390 0.19455 0.21220 Alpha virt. eigenvalues -- 0.23447 0.25624 0.26978 0.34221 0.40881 Alpha virt. eigenvalues -- 0.48227 0.48786 0.53097 0.55218 0.58231 Alpha virt. eigenvalues -- 0.58615 0.60157 0.60879 0.63742 0.64295 Alpha virt. eigenvalues -- 0.64829 0.66197 0.72455 0.73460 0.76565 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85176 0.86527 0.87670 Alpha virt. eigenvalues -- 0.90958 0.91260 0.94339 0.95279 0.96504 Alpha virt. eigenvalues -- 1.06319 1.06655 1.08660 1.16665 1.25069 Alpha virt. eigenvalues -- 1.34517 1.38608 1.41107 1.50858 1.51748 Alpha virt. eigenvalues -- 1.57891 1.59881 1.70377 1.72747 1.85293 Alpha virt. eigenvalues -- 1.86090 1.90222 1.93330 1.94350 2.00703 Alpha virt. eigenvalues -- 2.03643 2.05480 2.18154 2.18769 2.22659 Alpha virt. eigenvalues -- 2.23833 2.32797 2.38327 2.38979 2.52021 Alpha virt. eigenvalues -- 2.53000 2.55997 2.60906 2.67925 2.69184 Alpha virt. eigenvalues -- 2.74456 2.94588 3.17473 4.09926 4.16097 Alpha virt. eigenvalues -- 4.17202 4.37337 4.38660 4.60232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030998 0.364905 0.359914 0.372954 -0.032900 -0.036855 2 H 0.364905 0.599554 -0.037704 -0.032899 -0.000084 -0.006958 3 H 0.359914 -0.037704 0.606257 -0.036859 -0.006959 0.006685 4 C 0.372954 -0.032899 -0.036859 5.031005 0.364906 0.359910 5 H -0.032900 -0.000084 -0.006959 0.364906 0.599555 -0.037704 6 H -0.036855 -0.006958 0.006685 0.359910 -0.037704 0.606256 7 C 0.371901 -0.029626 -0.041236 -0.028049 0.003796 0.001476 8 H -0.051519 -0.004162 0.002547 0.003774 -0.000140 0.000036 9 C -0.028050 0.003796 0.001476 0.371899 -0.029627 -0.041234 10 H 0.003774 -0.000140 0.000036 -0.051519 -0.004162 0.002546 11 C -0.027362 0.000779 0.003808 -0.035437 0.003143 -0.007362 12 H -0.000094 0.000009 0.000007 0.006480 -0.000148 -0.000178 13 C -0.035437 0.003143 -0.007364 -0.027364 0.000779 0.003808 14 H 0.006480 -0.000148 -0.000178 -0.000094 0.000009 0.000007 7 8 9 10 11 12 1 C 0.371901 -0.051519 -0.028050 0.003774 -0.027362 -0.000094 2 H -0.029626 -0.004162 0.003796 -0.000140 0.000779 0.000009 3 H -0.041236 0.002547 0.001476 0.000036 0.003808 0.000007 4 C -0.028049 0.003774 0.371899 -0.051519 -0.035437 0.006480 5 H 0.003796 -0.000140 -0.029627 -0.004162 0.003143 -0.000148 6 H 0.001476 0.000036 -0.041234 0.002546 -0.007362 -0.000178 7 C 4.934402 0.361427 -0.039860 0.000278 -0.032225 0.005829 8 H 0.361427 0.600698 0.000278 0.000013 0.005069 -0.000168 9 C -0.039860 0.000278 4.934402 0.361426 0.665173 -0.050025 10 H 0.000278 0.000013 0.361426 0.600699 -0.035830 -0.008025 11 C -0.032225 0.005069 0.665173 -0.035830 4.826430 0.361580 12 H 0.005829 -0.000168 -0.050025 -0.008025 0.361580 0.615008 13 C 0.665170 -0.035830 -0.032224 0.005069 0.435990 -0.047893 14 H -0.050025 -0.008025 0.005829 -0.000168 -0.047893 -0.005103 13 14 1 C -0.035437 0.006480 2 H 0.003143 -0.000148 3 H -0.007364 -0.000178 4 C -0.027364 -0.000094 5 H 0.000779 0.000009 6 H 0.003808 0.000007 7 C 0.665170 -0.050025 8 H -0.035830 -0.008025 9 C -0.032224 0.005829 10 H 0.005069 -0.000168 11 C 0.435990 -0.047893 12 H -0.047893 -0.005103 13 C 4.826435 0.361580 14 H 0.361580 0.615007 Mulliken charges: 1 1 C -0.298708 2 H 0.139536 3 H 0.149569 4 C -0.298706 5 H 0.139538 6 H 0.149567 7 C -0.123258 8 H 0.126002 9 C -0.123259 10 H 0.126002 11 C -0.115862 12 H 0.122721 13 C -0.115863 14 H 0.122722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009604 4 C -0.009601 7 C 0.002743 9 C 0.002743 11 C 0.006859 13 C 0.006859 APT charges: 1 1 C 0.103851 2 H -0.030974 3 H -0.043191 4 C 0.103847 5 H -0.030973 6 H -0.043191 7 C -0.029455 8 H -0.002486 9 C -0.029451 10 H -0.002488 11 C 0.000923 12 H 0.001331 13 C 0.000926 14 H 0.001331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029685 4 C 0.029683 7 C -0.031941 9 C -0.031938 11 C 0.002254 13 C 0.002257 Electronic spatial extent (au): = 508.2497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3773 Y= 0.0000 Z= 0.0000 Tot= 0.3773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2400 YY= -34.5698 ZZ= -38.5545 XY= 0.0001 XZ= -0.0001 YZ= 0.4023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5481 YY= 1.2183 ZZ= -2.7664 XY= 0.0001 XZ= -0.0001 YZ= 0.4023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8115 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2219 XXY= 0.0007 XXZ= -0.0002 XZZ= -2.6603 YZZ= -0.0004 YYZ= -0.0002 XYZ= 0.6699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9003 YYYY= -295.4404 ZZZZ= -60.8459 XXXY= 0.0006 XXXZ= -0.0016 YYYX= -0.0011 YYYZ= 4.1444 ZZZX= 0.0003 ZZZY= -1.8269 XXYY= -102.0984 XXZZ= -65.2227 YYZZ= -67.0409 XXYZ= 3.0050 YYXZ= 0.0002 ZZXY= 0.0003 N-N= 2.185561516116D+02 E-N=-9.769022245218D+02 KE= 2.310704311614D+02 Exact polarizability: 69.189 0.000 69.197 0.000 1.592 34.740 Approx polarizability: 104.967 0.000 105.288 0.000 2.455 51.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.7830 -8.1054 -6.3622 -0.0005 0.0006 0.0008 Low frequencies --- 188.8684 300.5964 480.7997 Diagonal vibrational polarizability: 0.9955631 1.1427468 3.9874047 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 A A A Frequencies -- 188.8683 300.5961 480.7996 Red. masses -- 1.7760 2.2123 2.7268 Frc consts -- 0.0373 0.1178 0.3714 IR Inten -- 0.5319 0.7639 5.2711 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.14 0.05 0.01 0.04 0.13 0.13 -0.07 2 1 -0.07 0.00 0.41 -0.07 0.00 0.29 0.09 0.00 0.19 3 1 0.29 0.29 0.18 0.34 0.08 0.09 0.30 0.33 -0.03 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 5 1 -0.07 0.00 -0.41 0.07 0.00 0.29 -0.09 0.00 0.19 6 1 0.29 -0.29 -0.18 -0.34 0.08 0.09 -0.30 0.33 -0.03 7 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 8 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 9 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 10 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 11 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 12 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 13 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 14 1 -0.04 0.04 -0.24 0.04 0.01 0.13 0.17 -0.06 0.15 4 5 6 A A A Frequencies -- 519.0869 572.4342 674.6953 Red. masses -- 2.1598 5.4022 1.2812 Frc consts -- 0.3429 1.0430 0.3436 IR Inten -- 0.2263 0.1697 51.7718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 2 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 3 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 4 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 5 1 0.13 0.05 0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 6 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 7 6 0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 8 1 0.01 0.01 -0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 9 6 0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 10 1 0.01 -0.01 0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 11 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 12 1 -0.04 -0.08 0.52 0.06 0.22 0.05 0.03 -0.07 0.43 13 6 0.00 0.02 -0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 14 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 7 8 9 A A A Frequencies -- 764.8148 781.6825 858.3420 Red. masses -- 1.6607 1.4980 3.3417 Frc consts -- 0.5723 0.5393 1.4506 IR Inten -- 8.1065 0.7997 0.5509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 2 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 3 1 -0.22 -0.42 0.04 0.10 0.00 -0.01 -0.05 0.04 -0.10 4 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 5 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 6 1 0.22 -0.42 0.04 0.10 0.00 0.01 -0.05 -0.04 0.10 7 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 8 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 9 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 10 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 11 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 12 1 -0.13 -0.06 0.23 0.03 0.03 -0.26 -0.14 0.05 0.05 13 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 14 1 0.13 -0.06 0.23 0.03 -0.03 0.26 -0.14 -0.05 -0.05 10 11 12 A A A Frequencies -- 937.7777 971.1913 972.5982 Red. masses -- 2.2709 2.7592 1.3142 Frc consts -- 1.1766 1.5334 0.7325 IR Inten -- 5.3680 0.6475 2.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 2 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 -0.02 -0.08 0.05 3 1 -0.13 0.16 0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 4 6 0.15 0.05 0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 5 1 0.33 0.34 0.04 -0.11 -0.19 0.02 0.02 -0.08 0.05 6 1 0.13 0.16 0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 7 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 8 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 9 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 10 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 11 6 -0.05 0.04 -0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 12 1 -0.18 0.24 0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 13 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 14 1 0.18 0.24 0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 13 14 15 A A A Frequencies -- 989.3159 1012.4616 1053.2185 Red. masses -- 1.2517 3.2612 2.0013 Frc consts -- 0.7218 1.9696 1.3080 IR Inten -- 0.0418 2.6363 1.0948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 2 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 3 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 5 1 0.01 -0.03 0.02 0.26 -0.19 0.26 0.28 0.02 0.29 6 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 7 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 8 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 9 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 10 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 11 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 12 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 13 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 14 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 16 17 18 A A A Frequencies -- 1077.5206 1182.4600 1200.7751 Red. masses -- 1.7051 1.0324 1.1383 Frc consts -- 1.1664 0.8505 0.9670 IR Inten -- 2.0229 0.0098 4.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 2 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 3 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.38 0.47 0.00 4 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 5 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.21 -0.23 -0.05 6 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.38 0.47 0.00 7 6 0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 8 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 9 6 0.05 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 10 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 11 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 0.15 -0.34 0.04 -0.22 0.39 0.03 0.03 -0.07 0.05 13 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 0.15 0.34 -0.04 -0.22 -0.39 -0.03 -0.03 -0.07 0.05 19 20 21 A A A Frequencies -- 1213.4679 1280.5369 1369.5296 Red. masses -- 1.1001 1.2132 1.2880 Frc consts -- 0.9544 1.1722 1.4233 IR Inten -- 0.9066 5.0287 0.5188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 2 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 3 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 5 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 6 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 7 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 8 1 -0.53 -0.04 0.07 0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 10 1 0.53 -0.04 0.07 0.20 0.02 0.00 -0.33 0.00 -0.04 11 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 12 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 13 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 14 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 22 23 24 A A A Frequencies -- 1378.6788 1418.1056 1455.9727 Red. masses -- 1.5646 1.5830 1.6787 Frc consts -- 1.7522 1.8756 2.0967 IR Inten -- 2.7440 1.4460 0.0657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.03 0.10 -0.06 0.00 0.01 0.00 0.00 2 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 0.08 -0.04 -0.06 3 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 0.10 0.01 0.00 4 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 0.01 0.00 0.00 5 1 0.12 0.10 0.00 0.16 0.36 -0.03 0.08 0.04 0.06 6 1 0.26 0.59 -0.05 0.12 0.13 -0.03 0.10 -0.01 0.00 7 6 0.03 -0.03 0.01 -0.09 0.04 0.02 -0.10 0.04 0.02 8 1 0.13 -0.02 -0.02 0.31 0.06 -0.03 0.49 0.05 -0.06 9 6 0.03 0.03 -0.01 0.09 0.04 0.02 -0.10 -0.04 -0.02 10 1 0.13 0.02 0.02 -0.31 0.06 -0.03 0.49 -0.05 0.06 11 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 0.01 0.14 0.02 12 1 -0.06 0.08 0.02 -0.22 0.38 0.03 0.28 -0.35 -0.03 13 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.14 -0.02 14 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 0.28 0.35 0.03 25 26 27 A A A Frequencies -- 1498.7517 1510.2821 1659.8053 Red. masses -- 1.0804 1.1067 7.0723 Frc consts -- 1.4299 1.4872 11.4795 IR Inten -- 1.7460 2.1635 1.6112 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 2 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 3 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.02 -0.01 4 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 5 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 6 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.02 0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 8 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 10 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 11 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 12 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 13 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 14 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 28 29 30 A A A Frequencies -- 1724.5942 2981.8542 2992.9035 Red. masses -- 5.3637 1.0748 1.0698 Frc consts -- 9.3991 5.6306 5.6460 IR Inten -- 0.5210 14.9220 62.7210 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 2 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 3 1 0.07 0.01 0.01 -0.10 -0.01 0.69 -0.09 -0.01 0.68 4 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 5 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 6 1 -0.07 0.01 0.01 -0.10 0.01 -0.69 0.09 -0.01 0.68 7 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3077.0529 3077.2971 3166.0351 Red. masses -- 1.0924 1.0861 1.0837 Frc consts -- 6.0938 6.0599 6.4000 IR Inten -- 25.4069 41.8064 0.1801 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 -0.05 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.51 -0.32 -0.28 0.55 0.36 0.30 -0.02 -0.01 -0.01 3 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 4 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 1 0.54 -0.34 -0.29 0.52 -0.34 -0.28 0.02 -0.01 -0.01 6 1 -0.04 0.01 -0.16 -0.02 0.01 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.42 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 34 35 36 A A A Frequencies -- 3173.1782 3187.6695 3196.9823 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4419 6.5643 6.6159 IR Inten -- 7.4645 58.3263 23.4278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.02 0.01 0.02 0.01 0.01 0.02 0.01 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 8 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 9 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 10 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 11 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 0.05 0.02 0.01 12 1 0.36 0.19 0.06 0.37 0.19 0.07 -0.50 -0.27 -0.09 13 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 0.05 -0.02 -0.01 14 1 0.36 -0.19 -0.06 -0.37 0.19 0.07 -0.50 0.27 0.09 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.05171 358.04386 674.91682 X 1.00000 0.00096 0.00000 Y -0.00096 1.00000 0.00113 Z 0.00000 -0.00113 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24191 0.12833 Rotational constants (GHZ): 5.05457 5.04056 2.67402 Zero-point vibrational energy 322401.6 (Joules/Mol) 77.05583 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.74 432.49 691.76 746.85 823.60 (Kelvin) 970.73 1100.40 1124.67 1234.96 1349.25 1397.33 1399.35 1423.40 1456.70 1515.34 1550.31 1701.29 1727.65 1745.91 1842.40 1970.45 1983.61 2040.34 2094.82 2156.37 2172.96 2388.09 2481.30 4290.22 4306.12 4427.19 4427.54 4555.21 4565.49 4586.34 4599.74 Zero-point correction= 0.122796 (Hartree/Particle) Thermal correction to Energy= 0.127977 Thermal correction to Enthalpy= 0.128921 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296115 Sum of electronic and thermal Energies= -233.290935 Sum of electronic and thermal Enthalpies= -233.289991 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.307 19.971 72.368 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.529 14.010 7.354 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.673 1.414 Vibration 3 0.837 1.293 0.708 Vibration 4 0.874 1.208 0.612 Vibration 5 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.328399D-43 -43.483599 -100.124686 Total V=0 0.996892D+13 12.998648 29.930493 Vib (Bot) 0.110917D-55 -55.955004 -128.841157 Vib (Bot) 1 0.106012D+01 0.025354 0.058379 Vib (Bot) 2 0.632453D+00 -0.198972 -0.458149 Vib (Bot) 3 0.347612D+00 -0.458905 -1.056667 Vib (Bot) 4 0.311218D+00 -0.506936 -1.167263 Vib (Bot) 5 0.268215D+00 -0.571518 -1.315968 Vib (V=0) 0.336700D+01 0.527243 1.214022 Vib (V=0) 1 0.167211D+01 0.223265 0.514088 Vib (V=0) 2 0.130622D+01 0.116018 0.267141 Vib (V=0) 3 0.110896D+01 0.044917 0.103424 Vib (V=0) 4 0.108895D+01 0.037006 0.085209 Vib (V=0) 5 0.106740D+01 0.028326 0.065223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105149D+06 5.021805 11.563134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225091 0.000066378 -0.000235993 2 1 -0.000098976 -0.000011463 0.000002321 3 1 -0.000038239 0.000011567 0.000085538 4 6 0.000224349 -0.000065773 0.000237170 5 1 -0.000098957 0.000011889 -0.000003279 6 1 -0.000037557 -0.000013019 -0.000085754 7 6 -0.000146083 -0.000002044 0.000045388 8 1 -0.000004242 -0.000004203 0.000002357 9 6 -0.000145795 0.000002812 -0.000046010 10 1 -0.000004376 0.000003784 -0.000000592 11 6 0.000076966 -0.000038155 -0.000007407 12 1 -0.000014579 0.000016548 -0.000006703 13 6 0.000077116 0.000038342 0.000006617 14 1 -0.000014716 -0.000016662 0.000006349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237170 RMS 0.000087589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121970 RMS 0.000037217 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03807 0.04126 0.04524 Eigenvalues --- 0.05234 0.07526 0.08048 0.09372 0.10155 Eigenvalues --- 0.11041 0.11481 0.12465 0.12501 0.18100 Eigenvalues --- 0.18332 0.20181 0.25942 0.27250 0.28398 Eigenvalues --- 0.31800 0.31948 0.32930 0.33668 0.33945 Eigenvalues --- 0.35730 0.35764 0.35863 0.35909 0.56539 Eigenvalues --- 0.57633 Angle between quadratic step and forces= 62.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056191 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 0.00008 0.00000 0.00025 0.00025 2.07183 R2 2.08521 0.00009 0.00000 0.00036 0.00036 2.08557 R3 2.90997 -0.00012 0.00000 -0.00042 -0.00042 2.90955 R4 2.85832 -0.00010 0.00000 -0.00053 -0.00053 2.85779 R5 2.07158 0.00008 0.00000 0.00025 0.00025 2.07183 R6 2.08521 0.00009 0.00000 0.00036 0.00036 2.08557 R7 2.85832 -0.00010 0.00000 -0.00053 -0.00053 2.85779 R8 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R9 2.53835 0.00007 0.00000 0.00016 0.00016 2.53851 R10 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R11 2.53835 0.00007 0.00000 0.00016 0.00016 2.53851 R12 2.05560 -0.00001 0.00000 -0.00003 -0.00003 2.05557 R13 2.77261 0.00002 0.00000 0.00003 0.00003 2.77264 R14 2.05560 -0.00001 0.00000 -0.00003 -0.00003 2.05557 A1 1.85008 -0.00001 0.00000 -0.00057 -0.00057 1.84951 A2 1.91906 -0.00002 0.00000 -0.00017 -0.00017 1.91889 A3 1.93428 0.00002 0.00000 0.00061 0.00061 1.93489 A4 1.91206 -0.00004 0.00000 -0.00032 -0.00032 1.91174 A5 1.89252 0.00001 0.00000 -0.00006 -0.00006 1.89247 A6 1.95272 0.00004 0.00000 0.00044 0.00044 1.95317 A7 1.91904 -0.00002 0.00000 -0.00015 -0.00015 1.91889 A8 1.91210 -0.00004 0.00000 -0.00036 -0.00036 1.91174 A9 1.95272 0.00004 0.00000 0.00045 0.00045 1.95317 A10 1.85008 -0.00001 0.00000 -0.00056 -0.00056 1.84951 A11 1.93427 0.00002 0.00000 0.00062 0.00062 1.93489 A12 1.89254 0.00001 0.00000 -0.00007 -0.00007 1.89247 A13 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A14 2.10149 -0.00001 0.00000 0.00002 0.00002 2.10151 A15 2.10852 0.00001 0.00000 -0.00004 -0.00004 2.10848 A16 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 A17 2.10150 -0.00001 0.00000 0.00000 0.00000 2.10151 A18 2.10852 0.00001 0.00000 -0.00003 -0.00003 2.10848 A19 2.10729 -0.00001 0.00000 -0.00020 -0.00020 2.10709 A20 2.10686 -0.00002 0.00000 0.00003 0.00003 2.10689 A21 2.06886 0.00003 0.00000 0.00017 0.00017 2.06903 A22 2.10686 -0.00002 0.00000 0.00003 0.00003 2.10689 A23 2.10730 -0.00001 0.00000 -0.00021 -0.00021 2.10709 A24 2.06885 0.00003 0.00000 0.00018 0.00018 2.06903 D1 1.23095 -0.00006 0.00000 -0.00076 -0.00076 1.23019 D2 -0.79563 -0.00001 0.00000 0.00021 0.00021 -0.79542 D3 -2.89499 -0.00002 0.00000 0.00025 0.00025 -2.89474 D4 -0.79563 -0.00001 0.00000 0.00021 0.00021 -0.79542 D5 -2.82221 0.00003 0.00000 0.00118 0.00118 -2.82103 D6 1.36162 0.00002 0.00000 0.00122 0.00122 1.36283 D7 -2.89495 -0.00002 0.00000 0.00021 0.00021 -2.89474 D8 1.36165 0.00002 0.00000 0.00118 0.00118 1.36283 D9 -0.73771 0.00001 0.00000 0.00122 0.00122 -0.73648 D10 -0.53575 0.00000 0.00000 -0.00057 -0.00057 -0.53632 D11 2.67445 -0.00001 0.00000 -0.00035 -0.00035 2.67410 D12 1.48806 0.00000 0.00000 -0.00095 -0.00095 1.48711 D13 -1.58493 0.00000 0.00000 -0.00073 -0.00073 -1.58566 D14 -2.68443 -0.00001 0.00000 -0.00112 -0.00112 -2.68555 D15 0.52576 -0.00002 0.00000 -0.00089 -0.00089 0.52487 D16 -2.68452 -0.00001 0.00000 -0.00102 -0.00102 -2.68555 D17 0.52569 -0.00002 0.00000 -0.00082 -0.00082 0.52487 D18 -0.53588 0.00000 0.00000 -0.00044 -0.00044 -0.53632 D19 2.67433 -0.00001 0.00000 -0.00023 -0.00023 2.67410 D20 1.48792 0.00001 0.00000 -0.00081 -0.00081 1.48711 D21 -1.58505 0.00000 0.00000 -0.00061 -0.00061 -1.58566 D22 -0.03358 0.00000 0.00000 -0.00018 -0.00018 -0.03376 D23 3.08755 0.00001 0.00000 -0.00027 -0.00027 3.08729 D24 -3.10509 -0.00001 0.00000 0.00004 0.00004 -3.10504 D25 0.01605 0.00000 0.00000 -0.00004 -0.00004 0.01601 D26 3.08757 0.00001 0.00000 -0.00029 -0.00029 3.08729 D27 -0.03351 0.00000 0.00000 -0.00025 -0.00025 -0.03376 D28 0.01608 0.00000 0.00000 -0.00008 -0.00008 0.01601 D29 -3.10500 -0.00001 0.00000 -0.00005 -0.00005 -3.10504 D30 -0.24151 0.00003 0.00000 0.00086 0.00086 -0.24065 D31 2.92010 0.00002 0.00000 0.00095 0.00095 2.92104 D32 2.92015 0.00002 0.00000 0.00090 0.00090 2.92104 D33 -0.20143 0.00001 0.00000 0.00098 0.00098 -0.20045 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-3.275946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1034 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5399 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5126 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0962 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.1034 -DE/DX = 0.0001 ! ! R7 R(4,9) 1.5126 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,13) 1.3432 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3432 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4672 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9541 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8263 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5529 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.4337 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8829 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9529 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.555 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8824 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0015 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.8255 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.4344 -DE/DX = 0.0 ! ! A13 A(1,7,8) 118.6653 -DE/DX = 0.0 ! ! A14 A(1,7,13) 120.4066 -DE/DX = 0.0 ! ! A15 A(8,7,13) 120.8093 -DE/DX = 0.0 ! ! A16 A(4,9,10) 118.6647 -DE/DX = 0.0 ! ! A17 A(4,9,11) 120.4073 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.8091 -DE/DX = 0.0 ! ! A19 A(9,11,12) 120.7389 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7143 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5367 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.7142 -DE/DX = 0.0 ! ! A23 A(7,13,14) 120.7391 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5365 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 70.5284 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) -45.5863 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -165.8706 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -45.5861 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -161.7008 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 78.0149 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -165.8684 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 78.0169 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -42.2675 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -30.696 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 153.2345 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 85.2598 -DE/DX = 0.0 ! ! D13 D(3,1,7,13) -90.8097 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -153.8067 -DE/DX = 0.0 ! ! D15 D(4,1,7,13) 30.1238 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -153.8119 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 30.1196 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -30.7037 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 153.2278 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 85.2517 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -90.8168 -DE/DX = 0.0 ! ! D22 D(1,7,13,11) -1.924 -DE/DX = 0.0 ! ! D23 D(1,7,13,14) 176.9038 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -177.9085 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.9194 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 176.905 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -1.9198 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.9216 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -177.9032 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -13.8376 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 167.3091 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) 167.3121 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -11.5411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C6H8|CT1515|14-Dec -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2101894884,-0.7460080149,0.1905 958114|H,-2.051532948,-1.2557486801,-0.2931653802|H,-1.375496297,-0.84 96979935,1.2766510943|C,-1.2102272677,0.745959992,-0.1905847766|H,-2.0 515614798,1.255654131,0.2932442676|H,-1.3756059363,0.8496854049,-1.276 6257993|C,0.0989919682,-1.4174492661,-0.160180479|H,0.1010129055,-2.48 79786985,-0.3537016701|C,0.0989402035,1.4174460919,0.1601553903|H,0.10 09336622,2.4879911861,0.353593176|C,1.2453557946,0.7174702508,0.153081 4821|H,2.196125793,1.20565835,0.3554740227|C,1.2453853888,-0.717438564 7,-0.1530547865|H,2.1961767015,-1.2055831888,-0.3554523529||Version=EM 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:36:47 2017.