Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4176. 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 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\{parent file name}_B3L YP_6-31G.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g 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=6,11=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=6,11=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; ----------------------------------------------------- Optimisation of 1,5-hexadiene anti2 B3LYP/6-31G level ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54393 -0.16961 0.52764 C -0.54391 0.16945 -0.52756 H 0.64947 -1.24656 0.6033 H 0.20999 0.19833 1.49276 H -0.64929 1.24642 -0.60316 H -0.20993 -0.19846 -1.49271 C 1.87021 0.45426 0.16917 C 2.95615 -0.21896 -0.14674 H 1.8903 1.531 0.16531 H 3.8728 0.27451 -0.40818 H 2.97495 -1.29344 -0.15332 C -1.87018 -0.45423 -0.16895 C -2.95626 0.21909 0.14632 H -1.89039 -1.53097 -0.16491 H -3.8728 -0.27433 0.40825 H -2.97484 1.29357 0.15337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.0855 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0848 estimate D2E/DX2 ! ! R6 R(2,6) 1.0855 estimate D2E/DX2 ! ! R7 R(2,12) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.3162 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4084 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3374 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3471 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7234 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.971 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9672 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3999 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3362 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3452 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7232 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9717 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9781 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.8035 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5078 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6803 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8646 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8244 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3105 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.8064 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6761 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8633 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.825 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3115 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9968 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8213 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.2404 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8221 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.9976 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.9407 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.228 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.9475 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -179.9908 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -114.6338 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 64.3096 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 6.8078 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -174.2488 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 125.2743 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -55.7823 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 114.6686 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -64.3072 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -6.7617 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 174.2625 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -125.2351 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 55.7891 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1002 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.1474 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1978 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9502 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.0775 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 1.0716 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1414 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543932 -0.169610 0.527637 2 6 0 -0.543909 0.169448 -0.527563 3 1 0 0.649466 -1.246559 0.603303 4 1 0 0.209994 0.198326 1.492763 5 1 0 -0.649290 1.246424 -0.603158 6 1 0 -0.209926 -0.198464 -1.492705 7 6 0 1.870215 0.454257 0.169167 8 6 0 2.956153 -0.218965 -0.146735 9 1 0 1.890304 1.530997 0.165310 10 1 0 3.872804 0.274512 -0.408178 11 1 0 2.974952 -1.293440 -0.153317 12 6 0 -1.870180 -0.454230 -0.168948 13 6 0 -2.956256 0.219091 0.146320 14 1 0 -1.890392 -1.530974 -0.164912 15 1 0 -3.872799 -0.274334 0.408248 16 1 0 -2.974839 1.293565 0.153374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552999 0.000000 3 H 1.084750 2.169811 0.000000 4 H 1.085522 2.156599 1.752703 0.000000 5 H 2.169707 1.084757 3.058968 2.495949 0.000000 6 H 2.156599 1.085543 2.496058 3.040854 1.752723 7 C 1.508886 2.528743 2.138101 2.138631 2.751713 8 C 2.505200 3.542079 2.634257 3.225442 3.918534 9 H 2.199105 2.873896 3.073489 2.522219 2.668532 10 H 3.486314 4.419575 3.704950 4.127416 4.629467 11 H 2.763431 3.829162 2.445926 3.546821 4.448415 12 C 2.528671 1.508833 2.751867 2.741210 2.138068 13 C 3.542288 2.505196 3.918954 3.440709 2.634241 14 H 2.873825 2.199084 2.668693 3.185904 3.073489 15 H 4.419585 3.486287 4.629703 4.250738 3.704950 16 H 3.829190 2.763464 4.448624 3.624454 2.445964 6 7 8 9 10 6 H 0.000000 7 C 2.741322 0.000000 8 C 3.440365 1.316162 0.000000 9 H 3.186066 1.076935 2.072625 0.000000 10 H 4.250716 2.091889 1.073369 2.416185 0.000000 11 H 3.624414 2.092578 1.074660 3.042274 1.824710 12 C 2.138737 3.863965 4.832115 4.265454 5.793976 13 C 3.225382 4.832251 5.935854 5.021016 6.851759 14 H 2.522416 4.265549 5.021025 4.876307 6.044285 15 H 4.127471 5.793981 6.851690 6.044137 7.807826 16 H 3.546896 4.917238 6.128170 4.870947 6.945791 11 12 13 14 15 11 H 0.000000 12 C 4.917298 0.000000 13 C 6.128357 1.316175 0.000000 14 H 4.871152 1.076941 2.072597 0.000000 15 H 6.945907 2.091889 1.073370 2.416112 0.000000 16 H 6.495126 2.092594 1.074658 3.042261 1.824719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543932 -0.169610 0.527637 2 6 0 -0.543909 0.169448 -0.527563 3 1 0 0.649466 -1.246559 0.603303 4 1 0 0.209994 0.198326 1.492763 5 1 0 -0.649290 1.246424 -0.603158 6 1 0 -0.209926 -0.198464 -1.492705 7 6 0 1.870215 0.454257 0.169167 8 6 0 2.956153 -0.218965 -0.146735 9 1 0 1.890304 1.530997 0.165310 10 1 0 3.872804 0.274512 -0.408178 11 1 0 2.974952 -1.293440 -0.153317 12 6 0 -1.870180 -0.454230 -0.168948 13 6 0 -2.956256 0.219091 0.146320 14 1 0 -1.890392 -1.530974 -0.164912 15 1 0 -3.872799 -0.274334 0.408248 16 1 0 -2.974839 1.293565 0.153374 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9018508 1.3639183 1.3467046 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0946579764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557113321 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17992 -10.17990 -10.17860 -10.17849 -10.16621 Alpha occ. eigenvalues -- -10.16621 -0.81460 -0.77661 -0.71653 -0.63461 Alpha occ. eigenvalues -- -0.56062 -0.55133 -0.48198 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40528 -0.40443 -0.38292 -0.35185 -0.34131 Alpha occ. eigenvalues -- -0.32689 -0.26401 -0.24939 Alpha virt. eigenvalues -- 0.02317 0.03306 0.11039 0.11726 0.13205 Alpha virt. eigenvalues -- 0.15037 0.15613 0.16254 0.19147 0.19228 Alpha virt. eigenvalues -- 0.19727 0.20877 0.24110 0.29807 0.31773 Alpha virt. eigenvalues -- 0.37879 0.38372 0.50824 0.52695 0.54485 Alpha virt. eigenvalues -- 0.55118 0.57350 0.59554 0.62660 0.62795 Alpha virt. eigenvalues -- 0.66328 0.67511 0.70948 0.71515 0.73279 Alpha virt. eigenvalues -- 0.77172 0.80028 0.82140 0.86079 0.88069 Alpha virt. eigenvalues -- 0.91131 0.91508 0.95374 0.96586 0.97885 Alpha virt. eigenvalues -- 0.98278 1.00361 1.01666 1.03991 1.15607 Alpha virt. eigenvalues -- 1.23490 1.24692 1.37367 1.39245 1.43269 Alpha virt. eigenvalues -- 1.62234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131049 0.309651 0.376175 0.367660 -0.042008 -0.046204 2 C 0.309651 5.131021 -0.041998 -0.046204 0.376182 0.367670 3 H 0.376175 -0.041998 0.608155 -0.037023 0.005578 -0.005061 4 H 0.367660 -0.046204 -0.037023 0.605514 -0.005061 0.006435 5 H -0.042008 0.376182 0.005578 -0.005061 0.608158 -0.037022 6 H -0.046204 0.367670 -0.005061 0.006435 -0.037022 0.605476 7 C 0.350107 -0.046909 -0.044629 -0.035329 -0.001755 0.000396 8 C -0.039175 -0.002067 -0.005623 0.001570 0.000081 0.002115 9 H -0.054048 -0.001978 0.005200 -0.002632 0.003854 -0.000253 10 H 0.005277 -0.000118 0.000116 -0.000234 0.000009 -0.000073 11 H -0.012797 0.000236 0.006371 0.000213 0.000021 0.000114 12 C -0.046905 0.350107 -0.001755 0.000398 -0.044640 -0.035320 13 C -0.002067 -0.039171 0.000081 0.002113 -0.005620 0.001568 14 H -0.001977 -0.054049 0.003852 -0.000253 0.005200 -0.002632 15 H -0.000118 0.005277 0.000010 -0.000073 0.000117 -0.000234 16 H 0.000236 -0.012796 0.000021 0.000114 0.006370 0.000213 7 8 9 10 11 12 1 C 0.350107 -0.039175 -0.054048 0.005277 -0.012797 -0.046905 2 C -0.046909 -0.002067 -0.001978 -0.000118 0.000236 0.350107 3 H -0.044629 -0.005623 0.005200 0.000116 0.006371 -0.001755 4 H -0.035329 0.001570 -0.002632 -0.000234 0.000213 0.000398 5 H -0.001755 0.000081 0.003854 0.000009 0.000021 -0.044640 6 H 0.000396 0.002115 -0.000253 -0.000073 0.000114 -0.035320 7 C 4.844015 0.659998 0.372554 -0.026521 -0.040950 0.005391 8 C 0.659998 4.985727 -0.047339 0.367118 0.377154 -0.000057 9 H 0.372554 -0.047339 0.610757 -0.008332 0.006135 0.000041 10 H -0.026521 0.367118 -0.008332 0.584155 -0.043007 0.000003 11 H -0.040950 0.377154 0.006135 -0.043007 0.586802 -0.000009 12 C 0.005391 -0.000057 0.000041 0.000003 -0.000009 4.843985 13 C -0.000057 -0.000001 0.000002 0.000000 0.000000 0.659996 14 H 0.000041 0.000002 0.000004 0.000000 -0.000001 0.372553 15 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.026518 16 H -0.000009 0.000000 -0.000001 0.000000 0.000000 -0.040950 13 14 15 16 1 C -0.002067 -0.001977 -0.000118 0.000236 2 C -0.039171 -0.054049 0.005277 -0.012796 3 H 0.000081 0.003852 0.000010 0.000021 4 H 0.002113 -0.000253 -0.000073 0.000114 5 H -0.005620 0.005200 0.000117 0.006370 6 H 0.001568 -0.002632 -0.000234 0.000213 7 C -0.000057 0.000041 0.000003 -0.000009 8 C -0.000001 0.000002 0.000000 0.000000 9 H 0.000002 0.000004 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 12 C 0.659996 0.372553 -0.026518 -0.040950 13 C 4.985741 -0.047339 0.367116 0.377153 14 H -0.047339 0.610758 -0.008333 0.006135 15 H 0.367116 -0.008333 0.584154 -0.043006 16 H 0.377153 0.006135 -0.043006 0.586803 Mulliken charges: 1 1 C -0.294855 2 C -0.294854 3 H 0.130531 4 H 0.142792 5 H 0.130536 6 H 0.142810 7 C -0.036346 8 C -0.299504 9 H 0.116039 10 H 0.121606 11 H 0.119717 12 C -0.036320 13 C -0.299515 14 H 0.116041 15 H 0.121606 16 H 0.119716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021531 2 C -0.021509 7 C 0.079693 8 C -0.058181 12 C 0.079720 13 C -0.058192 Electronic spatial extent (au): = 908.6224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6577 YY= -35.8305 ZZ= -40.5265 XY= 0.1815 XZ= -1.1951 YZ= 0.2245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3195 YY= 2.5078 ZZ= -2.1882 XY= 0.1815 XZ= -1.1951 YZ= 0.2245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= 0.0002 ZZZ= 0.0013 XYY= 0.0004 XXY= -0.0010 XXZ= 0.0092 XZZ= -0.0007 YZZ= 0.0000 YYZ= 0.0014 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.4780 YYYY= -99.1411 ZZZZ= -86.7093 XXXY= 6.2110 XXXZ= -27.9100 YYYX= -0.8869 YYYZ= 0.2637 ZZZX= 0.0783 ZZZY= 1.0345 XXYY= -183.2445 XXZZ= -210.5438 YYZZ= -33.2349 XXYZ= -1.0906 YYXZ= -0.3215 ZZXY= 0.1060 N-N= 2.130946579764D+02 E-N=-9.691980586138D+02 KE= 2.334759952870D+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 0.004674144 0.008033346 -0.010287647 2 6 -0.004628895 -0.008011159 0.010306518 3 1 0.000849264 -0.008524501 0.001355943 4 1 -0.003127865 0.002138938 0.008109389 5 1 -0.000854743 0.008520933 -0.001364623 6 1 0.003110267 -0.002141218 -0.008096175 7 6 -0.021721470 0.002432508 0.007910584 8 6 0.015592215 -0.007914828 -0.004339610 9 1 -0.000157114 0.010176539 -0.000108599 10 1 0.008310746 0.003602514 -0.002461729 11 1 0.000581299 -0.009442243 -0.000127150 12 6 0.021668151 -0.002450763 -0.007965098 13 6 -0.015547220 0.007909565 0.004435764 14 1 0.000161591 -0.010173397 0.000113112 15 1 -0.008317766 -0.003599786 0.002433252 16 1 -0.000592606 0.009443551 0.000086070 ------------------------------------------------------------------- Cartesian Forces: Max 0.021721470 RMS 0.007885348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028899897 RMS 0.006187346 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27398 0.31463 0.31468 Eigenvalues --- 0.35333 0.35335 0.35426 0.35426 0.36366 Eigenvalues --- 0.36367 0.36647 0.36648 0.36807 0.36808 Eigenvalues --- 0.62894 0.62897 RFO step: Lambda=-5.36140835D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03021645 RMS(Int)= 0.00010040 Iteration 2 RMS(Cart)= 0.00009884 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93474 0.00343 0.00000 0.01227 0.01227 2.94701 R2 2.04988 0.00864 0.00000 0.02403 0.02403 2.07391 R3 2.05134 0.00890 0.00000 0.02480 0.02480 2.07614 R4 2.85138 0.00161 0.00000 0.00503 0.00503 2.85641 R5 2.04989 0.00864 0.00000 0.02402 0.02402 2.07391 R6 2.05138 0.00888 0.00000 0.02476 0.02476 2.07614 R7 2.85128 0.00163 0.00000 0.00509 0.00509 2.85637 R8 2.48719 0.02890 0.00000 0.04556 0.04556 2.53274 R9 2.03511 0.01017 0.00000 0.02756 0.02756 2.06268 R10 2.02837 0.00935 0.00000 0.02505 0.02505 2.05342 R11 2.03081 0.00945 0.00000 0.02542 0.02542 2.05623 R12 2.48721 0.02888 0.00000 0.04554 0.04554 2.53275 R13 2.03512 0.01017 0.00000 0.02756 0.02756 2.06268 R14 2.02838 0.00935 0.00000 0.02504 0.02504 2.05342 R15 2.03081 0.00945 0.00000 0.02542 0.02542 2.05623 A1 1.90954 -0.00051 0.00000 0.00009 0.00006 1.90960 A2 1.89084 -0.00126 0.00000 -0.00591 -0.00596 1.88489 A3 1.94337 0.00345 0.00000 0.01828 0.01824 1.96162 A4 1.88013 -0.00003 0.00000 -0.01019 -0.01021 1.86991 A5 1.91936 -0.00122 0.00000 -0.00399 -0.00404 1.91532 A6 1.91929 -0.00054 0.00000 0.00075 0.00075 1.92004 A7 1.90939 -0.00050 0.00000 0.00022 0.00019 1.90958 A8 1.89082 -0.00126 0.00000 -0.00590 -0.00595 1.88488 A9 1.94334 0.00346 0.00000 0.01833 0.01829 1.96163 A10 1.88012 -0.00003 0.00000 -0.01020 -0.01022 1.86990 A11 1.91937 -0.00123 0.00000 -0.00398 -0.00403 1.91534 A12 1.91948 -0.00056 0.00000 0.00057 0.00056 1.92004 A13 2.17823 0.00171 0.00000 0.00757 0.00757 2.18580 A14 2.01599 -0.00118 0.00000 -0.00574 -0.00574 2.01025 A15 2.08882 -0.00053 0.00000 -0.00184 -0.00184 2.08697 A16 2.12694 0.00078 0.00000 0.00472 0.00472 2.13165 A17 2.12624 0.00004 0.00000 0.00021 0.00021 2.12645 A18 2.03000 -0.00081 0.00000 -0.00493 -0.00493 2.02507 A19 2.17828 0.00170 0.00000 0.00753 0.00753 2.18581 A20 2.01602 -0.00118 0.00000 -0.00575 -0.00575 2.01027 A21 2.08874 -0.00052 0.00000 -0.00180 -0.00180 2.08694 A22 2.12692 0.00078 0.00000 0.00472 0.00472 2.13164 A23 2.12625 0.00003 0.00000 0.00021 0.00021 2.12646 A24 2.03002 -0.00082 0.00000 -0.00493 -0.00493 2.02508 D1 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D2 -1.09644 -0.00103 0.00000 -0.01542 -0.01541 -1.11185 D3 1.01649 -0.00039 0.00000 -0.00718 -0.00720 1.00928 D4 1.09645 0.00103 0.00000 0.01548 0.01548 1.11193 D5 3.14155 0.00001 0.00000 0.00006 0.00006 -3.14157 D6 -1.02871 0.00065 0.00000 0.00831 0.00828 -1.02043 D7 -1.01627 0.00038 0.00000 0.00705 0.00707 -1.00920 D8 1.02883 -0.00065 0.00000 -0.00837 -0.00834 1.02049 D9 -3.14143 -0.00001 0.00000 -0.00013 -0.00013 -3.14156 D10 -2.00074 -0.00029 0.00000 -0.01152 -0.01150 -2.01224 D11 1.12241 -0.00030 0.00000 -0.01225 -0.01223 1.11018 D12 0.11882 0.00053 0.00000 -0.00196 -0.00196 0.11686 D13 -3.04122 0.00052 0.00000 -0.00269 -0.00269 -3.04391 D14 2.18645 -0.00059 0.00000 -0.01643 -0.01644 2.17001 D15 -0.97358 -0.00060 0.00000 -0.01716 -0.01718 -0.99076 D16 2.00134 0.00029 0.00000 0.01139 0.01137 2.01272 D17 -1.12237 0.00031 0.00000 0.01249 0.01248 -1.10990 D18 -0.11801 -0.00054 0.00000 0.00163 0.00163 -0.11638 D19 3.04146 -0.00052 0.00000 0.00273 0.00274 3.04419 D20 -2.18576 0.00059 0.00000 0.01622 0.01624 -2.16953 D21 0.97370 0.00061 0.00000 0.01733 0.01734 0.99105 D22 3.12589 -0.00008 0.00000 -0.00237 -0.00237 3.12352 D23 -0.02003 -0.00005 0.00000 -0.00152 -0.00152 -0.02154 D24 0.00345 -0.00006 0.00000 -0.00157 -0.00157 0.00188 D25 3.14072 -0.00003 0.00000 -0.00072 -0.00072 3.14000 D26 -3.12549 0.00006 0.00000 0.00179 0.00179 -3.12370 D27 0.01870 0.00010 0.00000 0.00280 0.00280 0.02151 D28 -0.00247 0.00003 0.00000 0.00061 0.00061 -0.00186 D29 -3.14146 0.00007 0.00000 0.00162 0.00162 -3.13983 Item Value Threshold Converged? Maximum Force 0.028900 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.100384 0.001800 NO RMS Displacement 0.030206 0.001200 NO Predicted change in Energy=-2.719749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554595 -0.168189 0.521881 2 6 0 -0.554507 0.168147 -0.521569 3 1 0 0.663632 -1.257423 0.600026 4 1 0 0.218898 0.194786 1.502994 5 1 0 -0.663490 1.257388 -0.599739 6 1 0 -0.218811 -0.194852 -1.502671 7 6 0 1.885887 0.454066 0.167993 8 6 0 2.997795 -0.225090 -0.146225 9 1 0 1.901204 1.545459 0.161147 10 1 0 3.925830 0.275292 -0.409125 11 1 0 3.024248 -1.312874 -0.149723 12 6 0 -1.885803 -0.454053 -0.167683 13 6 0 -2.997838 0.225138 0.146011 14 1 0 -1.901104 -1.545446 -0.160541 15 1 0 -3.925920 -0.275227 0.408772 16 1 0 -3.024387 1.312921 0.149060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559493 0.000000 3 H 1.097464 2.184969 0.000000 4 H 1.098648 2.167423 1.766933 0.000000 5 H 2.184956 1.097467 3.086254 2.515794 0.000000 6 H 2.167413 1.098645 2.515770 3.062259 1.766926 7 C 1.511548 2.552012 2.147035 2.151350 2.781018 8 C 2.533541 3.593657 2.659120 3.258602 3.975981 9 H 2.209089 2.897172 3.095214 2.540674 2.690648 10 H 3.525433 4.483029 3.742932 4.171814 4.697095 11 H 2.803666 3.890910 2.477440 3.588105 4.517540 12 C 2.552010 1.511528 2.781078 2.764402 2.147034 13 C 3.593851 2.533530 3.976239 3.491378 2.659109 14 H 2.897067 2.209088 2.690593 3.207830 3.095233 15 H 4.483220 3.525414 4.697368 4.312511 3.742921 16 H 3.891246 2.803669 4.517912 3.688125 2.477422 6 7 8 9 10 6 H 0.000000 7 C 2.764411 0.000000 8 C 3.491048 1.340271 0.000000 9 H 3.208027 1.091521 2.105192 0.000000 10 H 4.312184 2.127533 1.086622 2.457162 0.000000 11 H 3.687530 2.125768 1.088111 3.086735 1.844563 12 C 2.151335 3.893970 4.889009 4.295067 5.862194 13 C 3.258456 4.889137 6.019611 5.073863 6.946069 14 H 2.540773 4.295030 5.073732 4.910675 6.109832 15 H 4.171658 5.862332 6.946104 6.109958 7.913407 16 H 3.587876 4.984855 6.222488 4.931092 7.049381 11 12 13 14 15 11 H 0.000000 12 C 4.984626 0.000000 13 C 6.222416 1.340271 0.000000 14 H 4.930852 1.091523 2.105177 0.000000 15 H 7.049359 2.127524 1.086621 2.457123 0.000000 16 H 6.600762 2.125771 1.088111 3.086727 1.844567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554850 -0.167213 0.521847 2 6 0 -0.554800 0.167165 -0.521650 3 1 0 0.666251 -1.256241 0.599527 4 1 0 0.218190 0.194593 1.503062 5 1 0 -0.666147 1.256200 -0.599355 6 1 0 -0.218141 -0.194664 -1.502854 7 6 0 1.884842 0.458105 0.168469 8 6 0 2.998286 -0.218483 -0.145854 9 1 0 1.897778 1.549531 0.162111 10 1 0 3.925273 0.284041 -0.408368 11 1 0 3.027114 -1.306205 -0.149830 12 6 0 -1.884796 -0.458098 -0.168274 13 6 0 -2.998367 0.218525 0.145525 14 1 0 -1.897717 -1.549525 -0.161620 15 1 0 -3.925400 -0.283982 0.407900 16 1 0 -3.027292 1.306246 0.149052 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8084598 1.3312966 1.3134826 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8403391325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\{parent file name}_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000059 -0.000784 Ang= 0.09 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=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559604346 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0062 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 0.001419606 0.001222029 -0.002481855 2 6 -0.001408296 -0.001216184 0.002487007 3 1 -0.000293540 -0.000520377 0.000280526 4 1 -0.000001532 -0.000181324 0.000692742 5 1 0.000290846 0.000518343 -0.000281382 6 1 0.000002037 0.000179311 -0.000694932 7 6 -0.000545571 -0.001823821 -0.000032344 8 6 -0.001380672 0.001220757 0.000509741 9 1 0.000739127 0.000001601 -0.000402167 10 1 -0.000480163 0.000193576 0.000315237 11 1 -0.000459783 0.000175548 0.000051822 12 6 0.000531882 0.001820484 0.000023050 13 6 0.001380081 -0.001220846 -0.000515427 14 1 -0.000735038 -0.000000629 0.000405921 15 1 0.000480173 -0.000192835 -0.000311056 16 1 0.000460843 -0.000175632 -0.000046884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487007 RMS 0.000894274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936353 RMS 0.000715523 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.72D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6150D-01 Trust test= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04078 Eigenvalues --- 0.04079 0.05389 0.05420 0.09264 0.09265 Eigenvalues --- 0.12798 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.21940 0.21957 Eigenvalues --- 0.22000 0.22093 0.27513 0.31199 0.31465 Eigenvalues --- 0.34744 0.35334 0.35386 0.35426 0.36359 Eigenvalues --- 0.36367 0.36647 0.36680 0.36807 0.37128 Eigenvalues --- 0.62896 0.68088 RFO step: Lambda=-9.85434250D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.05257. Iteration 1 RMS(Cart)= 0.00831486 RMS(Int)= 0.00002725 Iteration 2 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94701 -0.00149 -0.00065 -0.00433 -0.00497 2.94204 R2 2.07391 0.00051 -0.00126 0.00297 0.00171 2.07561 R3 2.07614 0.00056 -0.00130 0.00316 0.00186 2.07800 R4 2.85641 -0.00207 -0.00026 -0.00590 -0.00617 2.85024 R5 2.07391 0.00051 -0.00126 0.00296 0.00170 2.07561 R6 2.07614 0.00056 -0.00130 0.00317 0.00187 2.07801 R7 2.85637 -0.00206 -0.00027 -0.00587 -0.00614 2.85023 R8 2.53274 -0.00294 -0.00240 -0.00132 -0.00372 2.52903 R9 2.06268 0.00001 -0.00145 0.00189 0.00044 2.06312 R10 2.05342 -0.00040 -0.00132 0.00066 -0.00066 2.05276 R11 2.05623 -0.00019 -0.00134 0.00123 -0.00011 2.05612 R12 2.53275 -0.00294 -0.00239 -0.00132 -0.00372 2.52903 R13 2.06268 0.00001 -0.00145 0.00189 0.00044 2.06312 R14 2.05342 -0.00040 -0.00132 0.00066 -0.00065 2.05276 R15 2.05623 -0.00019 -0.00134 0.00123 -0.00011 2.05612 A1 1.90960 -0.00008 0.00000 -0.00009 -0.00010 1.90950 A2 1.88489 0.00018 0.00031 0.00047 0.00079 1.88568 A3 1.96162 -0.00005 -0.00096 0.00172 0.00076 1.96237 A4 1.86991 -0.00023 0.00054 -0.00421 -0.00368 1.86624 A5 1.91532 0.00025 0.00021 0.00254 0.00275 1.91807 A6 1.92004 -0.00009 -0.00004 -0.00075 -0.00079 1.91924 A7 1.90958 -0.00007 -0.00001 -0.00007 -0.00008 1.90949 A8 1.88488 0.00018 0.00031 0.00048 0.00079 1.88567 A9 1.96163 -0.00005 -0.00096 0.00172 0.00076 1.96239 A10 1.86990 -0.00023 0.00054 -0.00421 -0.00367 1.86623 A11 1.91534 0.00025 0.00021 0.00252 0.00274 1.91807 A12 1.92004 -0.00009 -0.00003 -0.00077 -0.00080 1.91924 A13 2.18580 -0.00039 -0.00040 -0.00119 -0.00159 2.18422 A14 2.01025 0.00104 0.00030 0.00549 0.00579 2.01604 A15 2.08697 -0.00065 0.00010 -0.00424 -0.00415 2.08282 A16 2.13165 -0.00027 -0.00025 -0.00130 -0.00155 2.13011 A17 2.12645 -0.00033 -0.00001 -0.00194 -0.00195 2.12450 A18 2.02507 0.00060 0.00026 0.00323 0.00349 2.02856 A19 2.18581 -0.00039 -0.00040 -0.00119 -0.00159 2.18423 A20 2.01027 0.00104 0.00030 0.00547 0.00577 2.01605 A21 2.08694 -0.00064 0.00009 -0.00422 -0.00413 2.08281 A22 2.13164 -0.00027 -0.00025 -0.00129 -0.00154 2.13010 A23 2.12646 -0.00033 -0.00001 -0.00194 -0.00195 2.12450 A24 2.02508 0.00060 0.00026 0.00322 0.00348 2.02857 D1 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D2 -1.11185 -0.00022 0.00081 -0.00480 -0.00399 -1.11584 D3 1.00928 -0.00024 0.00038 -0.00435 -0.00397 1.00531 D4 1.11193 0.00022 -0.00081 0.00477 0.00396 1.11589 D5 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D6 -1.02043 -0.00002 -0.00044 0.00044 0.00001 -1.02042 D7 -1.00920 0.00023 -0.00037 0.00431 0.00393 -1.00526 D8 1.02049 0.00002 0.00044 -0.00047 -0.00003 1.02046 D9 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14157 D10 -2.01224 -0.00011 0.00060 -0.01774 -0.01715 -2.02938 D11 1.11018 -0.00005 0.00064 -0.01385 -0.01321 1.09697 D12 0.11686 -0.00006 0.00010 -0.01490 -0.01479 0.10207 D13 -3.04391 0.00000 0.00014 -0.01100 -0.01085 -3.05476 D14 2.17001 -0.00025 0.00086 -0.01896 -0.01810 2.15190 D15 -0.99076 -0.00018 0.00090 -0.01507 -0.01416 -1.00493 D16 2.01272 0.00011 -0.00060 0.01752 0.01693 2.02965 D17 -1.10990 0.00005 -0.00066 0.01386 0.01320 -1.09670 D18 -0.11638 0.00006 -0.00009 0.01465 0.01457 -0.10181 D19 3.04419 0.00000 -0.00014 0.01099 0.01084 3.05503 D20 -2.16953 0.00024 -0.00085 0.01874 0.01789 -2.15164 D21 0.99105 0.00018 -0.00091 0.01507 0.01415 1.00520 D22 3.12352 0.00019 0.00012 0.00644 0.00656 3.13007 D23 -0.02154 0.00011 0.00008 0.00393 0.00401 -0.01754 D24 0.00188 0.00011 0.00008 0.00229 0.00238 0.00425 D25 3.14000 0.00002 0.00004 -0.00022 -0.00017 3.13983 D26 -3.12370 -0.00019 -0.00009 -0.00626 -0.00635 -3.13005 D27 0.02151 -0.00011 -0.00015 -0.00389 -0.00403 0.01748 D28 -0.00186 -0.00011 -0.00003 -0.00235 -0.00238 -0.00424 D29 -3.13983 -0.00003 -0.00009 0.00003 -0.00007 -3.13990 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.024676 0.001800 NO RMS Displacement 0.008320 0.001200 NO Predicted change in Energy=-5.890273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556563 -0.170951 0.516815 2 6 0 -0.556504 0.170929 -0.516632 3 1 0 0.664061 -1.261591 0.590014 4 1 0 0.226295 0.185152 1.503377 5 1 0 -0.663979 1.261571 -0.589854 6 1 0 -0.226237 -0.185192 -1.503189 7 6 0 1.883059 0.452919 0.161683 8 6 0 2.996000 -0.224700 -0.143683 9 1 0 1.900696 1.544447 0.148090 10 1 0 3.923778 0.277454 -0.402652 11 1 0 3.022534 -1.312425 -0.140757 12 6 0 -1.883012 -0.452907 -0.161510 13 6 0 -2.996024 0.224730 0.143563 14 1 0 -1.900605 -1.544433 -0.147644 15 1 0 -3.923799 -0.277413 0.402560 16 1 0 -3.022599 1.312454 0.140428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556860 0.000000 3 H 1.098367 2.183245 0.000000 4 H 1.099632 2.166429 1.766050 0.000000 5 H 2.183244 1.098367 3.085793 2.516522 0.000000 6 H 2.166424 1.099633 2.516498 3.062904 1.766047 7 C 1.508285 2.547763 2.146851 2.148652 2.775991 8 C 2.527845 3.593870 2.655447 3.248392 3.975364 9 H 2.210258 2.892445 3.098130 2.547176 2.683679 10 H 3.519179 4.482997 3.738957 4.160870 4.695854 11 H 2.795779 3.892447 2.469617 3.572795 4.518576 12 C 2.547773 1.508279 2.776028 2.761909 2.146847 13 C 3.593989 2.527846 3.975511 3.497714 2.655442 14 H 2.892341 2.210255 2.683589 3.200162 3.098137 15 H 4.483083 3.519176 4.695977 4.318454 3.738955 16 H 3.892629 2.795788 4.518771 3.699156 2.469613 6 7 8 9 10 6 H 0.000000 7 C 2.761904 0.000000 8 C 3.497518 1.338303 0.000000 9 H 3.200346 1.091755 2.101120 0.000000 10 H 4.318315 2.124570 1.086276 2.449785 0.000000 11 H 3.698836 2.122809 1.088053 3.082803 1.846225 12 C 2.148645 3.886935 4.884379 4.289722 5.857506 13 C 3.248314 4.884449 6.015717 5.071443 6.941526 14 H 2.547263 4.289663 5.071337 4.906987 6.108006 15 H 4.160811 5.857559 6.941526 6.108082 7.908268 16 H 3.572682 4.980435 6.218288 4.928764 7.044026 11 12 13 14 15 11 H 0.000000 12 C 4.980320 0.000000 13 C 6.218258 1.338304 0.000000 14 H 4.928608 1.091756 2.101115 0.000000 15 H 7.044004 2.124567 1.086275 2.449771 0.000000 16 H 6.596415 2.122811 1.088052 3.082800 1.846226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556838 -0.180921 0.513058 2 6 0 -0.556807 0.180891 -0.512954 3 1 0 0.666897 -1.272646 0.562377 4 1 0 0.225512 0.152703 1.507095 5 1 0 -0.666843 1.272618 -0.562295 6 1 0 -0.225481 -0.152752 -1.506985 7 6 0 1.881933 0.453706 0.172039 8 6 0 2.996541 -0.214435 -0.147795 9 1 0 1.896993 1.545308 0.182365 10 1 0 3.923185 0.295459 -0.395450 11 1 0 3.025645 -1.301897 -0.168692 12 6 0 -1.881914 -0.453702 -0.171943 13 6 0 -2.996592 0.214463 0.147598 14 1 0 -1.896930 -1.545308 -0.181997 15 1 0 -3.923235 -0.295421 0.395281 16 1 0 -3.025738 1.301928 0.168285 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9250829 1.3338848 1.3152678 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0804690083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\{parent file name}_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010553 -0.000156 -0.000063 Ang= -1.21 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=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559677557 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0061 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 0.000340666 0.000588658 -0.000920448 2 6 -0.000339394 -0.000586921 0.000918746 3 1 -0.000023171 0.000014016 0.000079857 4 1 -0.000006288 -0.000192073 0.000226566 5 1 0.000022608 -0.000014369 -0.000080313 6 1 0.000006852 0.000191808 -0.000226498 7 6 -0.000336880 -0.000371468 0.000218706 8 6 0.000272363 0.000083516 0.000141216 9 1 0.000105183 -0.000116697 -0.000197764 10 1 -0.000184901 -0.000024067 0.000058949 11 1 -0.000094057 0.000152992 -0.000039044 12 6 0.000334227 0.000370156 -0.000215264 13 6 -0.000269820 -0.000083823 -0.000136398 14 1 -0.000105012 0.000116762 0.000195208 15 1 0.000184224 0.000024359 -0.000060472 16 1 0.000093401 -0.000152847 0.000036954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920448 RMS 0.000283885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366351 RMS 0.000137430 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.32D-05 DEPred=-5.89D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 6.0796D-01 1.6876D-01 Trust test= 1.24D+00 RLast= 5.63D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00499 0.00649 0.01711 0.01715 Eigenvalues --- 0.03160 0.03198 0.03198 0.03222 0.04065 Eigenvalues --- 0.04084 0.05105 0.05415 0.09265 0.09277 Eigenvalues --- 0.12808 0.12910 0.15458 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21804 0.21950 Eigenvalues --- 0.22000 0.22653 0.27512 0.31212 0.31465 Eigenvalues --- 0.34881 0.35334 0.35426 0.35495 0.36367 Eigenvalues --- 0.36377 0.36647 0.36672 0.36807 0.36835 Eigenvalues --- 0.62896 0.69774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.54085210D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34368 -0.34368 Iteration 1 RMS(Cart)= 0.01082154 RMS(Int)= 0.00004191 Iteration 2 RMS(Cart)= 0.00005800 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94204 -0.00026 -0.00171 -0.00038 -0.00209 2.93995 R2 2.07561 -0.00001 0.00059 -0.00016 0.00042 2.07604 R3 2.07800 0.00014 0.00064 0.00041 0.00105 2.07906 R4 2.85024 -0.00037 -0.00212 -0.00049 -0.00261 2.84763 R5 2.07561 -0.00001 0.00058 -0.00016 0.00042 2.07604 R6 2.07801 0.00014 0.00064 0.00041 0.00105 2.07906 R7 2.85023 -0.00036 -0.00211 -0.00049 -0.00260 2.84764 R8 2.52903 -0.00015 -0.00128 0.00066 -0.00061 2.52841 R9 2.06312 -0.00011 0.00015 -0.00030 -0.00014 2.06297 R10 2.05276 -0.00018 -0.00023 -0.00038 -0.00061 2.05215 R11 2.05612 -0.00016 -0.00004 -0.00037 -0.00041 2.05571 R12 2.52903 -0.00015 -0.00128 0.00066 -0.00062 2.52841 R13 2.06312 -0.00011 0.00015 -0.00030 -0.00015 2.06297 R14 2.05276 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R15 2.05612 -0.00016 -0.00004 -0.00037 -0.00041 2.05571 A1 1.90950 -0.00004 -0.00003 0.00019 0.00015 1.90965 A2 1.88568 -0.00007 0.00027 -0.00016 0.00011 1.88579 A3 1.96237 0.00034 0.00026 0.00283 0.00308 1.96546 A4 1.86624 -0.00006 -0.00126 -0.00224 -0.00351 1.86273 A5 1.91807 -0.00013 0.00095 -0.00118 -0.00024 1.91783 A6 1.91924 -0.00007 -0.00027 0.00033 0.00006 1.91930 A7 1.90949 -0.00004 -0.00003 0.00019 0.00016 1.90966 A8 1.88567 -0.00007 0.00027 -0.00016 0.00011 1.88578 A9 1.96239 0.00034 0.00026 0.00281 0.00307 1.96546 A10 1.86623 -0.00006 -0.00126 -0.00224 -0.00350 1.86273 A11 1.91807 -0.00013 0.00094 -0.00118 -0.00024 1.91783 A12 1.91924 -0.00007 -0.00028 0.00034 0.00006 1.91930 A13 2.18422 0.00015 -0.00055 0.00125 0.00070 2.18492 A14 2.01604 0.00009 0.00199 -0.00013 0.00186 2.01790 A15 2.08282 -0.00023 -0.00143 -0.00112 -0.00255 2.08028 A16 2.13011 -0.00004 -0.00053 -0.00005 -0.00058 2.12953 A17 2.12450 -0.00006 -0.00067 -0.00016 -0.00083 2.12367 A18 2.02856 0.00010 0.00120 0.00022 0.00142 2.02998 A19 2.18423 0.00015 -0.00055 0.00124 0.00070 2.18492 A20 2.01605 0.00008 0.00198 -0.00013 0.00185 2.01790 A21 2.08281 -0.00023 -0.00142 -0.00112 -0.00254 2.08028 A22 2.13010 -0.00004 -0.00053 -0.00005 -0.00057 2.12953 A23 2.12450 -0.00006 -0.00067 -0.00016 -0.00083 2.12367 A24 2.02857 0.00010 0.00120 0.00022 0.00141 2.02998 D1 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D2 -1.11584 -0.00013 -0.00137 -0.00266 -0.00403 -1.11987 D3 1.00531 -0.00005 -0.00136 -0.00055 -0.00192 1.00340 D4 1.11589 0.00013 0.00136 0.00264 0.00400 1.11989 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 -1.02042 0.00009 0.00000 0.00210 0.00210 -1.01832 D7 -1.00526 0.00005 0.00135 0.00053 0.00188 -1.00338 D8 1.02046 -0.00009 -0.00001 -0.00211 -0.00213 1.01833 D9 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D10 -2.02938 -0.00009 -0.00589 -0.01443 -0.02033 -2.04971 D11 1.09697 -0.00009 -0.00454 -0.01481 -0.01935 1.07762 D12 0.10207 0.00001 -0.00508 -0.01309 -0.01818 0.08389 D13 -3.05476 0.00001 -0.00373 -0.01347 -0.01720 -3.07197 D14 2.15190 -0.00018 -0.00622 -0.01633 -0.02256 2.12935 D15 -1.00493 -0.00018 -0.00487 -0.01672 -0.02158 -1.02651 D16 2.02965 0.00009 0.00582 0.01437 0.02019 2.04984 D17 -1.09670 0.00009 0.00454 0.01464 0.01918 -1.07752 D18 -0.10181 -0.00001 0.00501 0.01304 0.01805 -0.08377 D19 3.05503 -0.00001 0.00372 0.01331 0.01703 3.07206 D20 -2.15164 0.00018 0.00615 0.01627 0.02242 -2.12922 D21 1.00520 0.00018 0.00486 0.01655 0.02141 1.02661 D22 3.13007 0.00001 0.00225 -0.00068 0.00157 3.13164 D23 -0.01754 0.00006 0.00138 0.00174 0.00311 -0.01443 D24 0.00425 0.00000 0.00082 -0.00030 0.00052 0.00477 D25 3.13983 0.00005 -0.00006 0.00212 0.00207 -3.14129 D26 -3.13005 -0.00001 -0.00218 0.00055 -0.00163 -3.13168 D27 0.01748 -0.00005 -0.00138 -0.00169 -0.00307 0.01441 D28 -0.00424 0.00000 -0.00082 0.00028 -0.00054 -0.00479 D29 -3.13990 -0.00005 -0.00002 -0.00197 -0.00199 3.14130 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.030452 0.001800 NO RMS Displacement 0.010816 0.001200 NO Predicted change in Energy=-1.603078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559895 -0.174463 0.511143 2 6 0 -0.559849 0.174462 -0.511012 3 1 0 0.667219 -1.265824 0.576835 4 1 0 0.235464 0.172112 1.503638 5 1 0 -0.667173 1.265822 -0.576715 6 1 0 -0.235417 -0.172120 -1.503506 7 6 0 1.884260 0.450279 0.155463 8 6 0 3.000997 -0.225161 -0.139265 9 1 0 1.900202 1.541588 0.131975 10 1 0 3.927414 0.279004 -0.397846 11 1 0 3.030554 -1.312543 -0.128627 12 6 0 -1.884220 -0.450271 -0.155329 13 6 0 -3.000991 0.225173 0.139261 14 1 0 -1.900138 -1.541578 -0.131740 15 1 0 -3.927418 -0.278987 0.397817 16 1 0 -3.030572 1.312553 0.128514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555756 0.000000 3 H 1.098591 2.182552 0.000000 4 H 1.100189 2.165951 1.764380 0.000000 5 H 2.182557 1.098591 3.085533 2.517702 0.000000 6 H 2.165950 1.100191 2.517689 3.063191 1.764379 7 C 1.506902 2.548319 2.145635 2.147901 2.776870 8 C 2.526773 3.602432 2.653732 3.241162 3.983700 9 H 2.210209 2.886922 3.098340 2.555049 2.677631 10 H 3.517397 4.489907 3.737026 4.154222 4.702769 11 H 2.794403 3.904920 2.466822 3.561042 4.530115 12 C 2.548323 1.506904 2.776875 2.762714 2.145634 13 C 3.602487 2.526777 3.983756 3.512688 2.653729 14 H 2.886878 2.210208 2.677582 3.189356 3.098339 15 H 4.489960 3.517401 4.702827 4.330810 3.737023 16 H 3.905007 2.794409 4.530197 3.722709 2.466817 6 7 8 9 10 6 H 0.000000 7 C 2.762714 0.000000 8 C 3.512598 1.337978 0.000000 9 H 3.189430 1.091678 2.099220 0.000000 10 H 4.330722 2.123668 1.085954 2.446307 0.000000 11 H 3.722556 2.121848 1.087835 3.080855 1.846580 12 C 2.147906 3.887032 4.890427 4.286245 5.862230 13 C 3.241130 4.890461 6.025300 5.074908 6.949401 14 H 2.555084 4.286216 5.074853 4.900821 6.111113 15 H 4.154193 5.862266 6.949409 6.111163 7.914721 16 H 3.560988 4.989972 6.230257 4.936092 7.053995 11 12 13 14 15 11 H 0.000000 12 C 4.989913 0.000000 13 C 6.230239 1.337978 0.000000 14 H 4.936010 1.091679 2.099221 0.000000 15 H 7.053989 2.123668 1.085954 2.446309 0.000000 16 H 6.610182 2.121848 1.087835 3.080857 1.846579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560440 -0.196663 0.502354 2 6 0 -0.560424 0.196653 -0.502307 3 1 0 0.671167 -1.289569 0.516448 4 1 0 0.234968 0.101646 1.510072 5 1 0 -0.671150 1.289559 -0.516412 6 1 0 -0.234951 -0.101663 -1.510024 7 6 0 1.882839 0.448299 0.176718 8 6 0 3.001664 -0.208989 -0.149454 9 1 0 1.895380 1.539544 0.204791 10 1 0 3.926496 0.309707 -0.383838 11 1 0 3.034609 -1.295563 -0.190173 12 6 0 -1.882829 -0.448300 -0.176667 13 6 0 -3.001688 0.208999 0.149368 14 1 0 -1.895346 -1.539548 -0.204640 15 1 0 -3.926530 -0.309691 0.383726 16 1 0 -3.034657 1.295576 0.189978 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0743340 1.3310301 1.3116495 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0772873774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\{parent file name}_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012532 -0.000188 -0.000225 Ang= -1.44 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=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559698226 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0060 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 -0.000339901 -0.000088160 0.000093783 2 6 0.000338932 0.000088326 -0.000093355 3 1 0.000031633 0.000051927 -0.000059524 4 1 0.000052122 -0.000026512 -0.000011247 5 1 -0.000031219 -0.000051574 0.000059574 6 1 -0.000052727 0.000026333 0.000012164 7 6 0.000012761 0.000228057 -0.000076239 8 6 0.000228515 -0.000197531 0.000016438 9 1 -0.000121360 -0.000010402 -0.000031128 10 1 0.000030914 -0.000025116 0.000024731 11 1 0.000063180 0.000007749 -0.000031637 12 6 -0.000011661 -0.000228489 0.000074563 13 6 -0.000228476 0.000197493 -0.000017221 14 1 0.000120923 0.000010501 0.000031160 15 1 -0.000030539 0.000025089 -0.000023856 16 1 -0.000063096 -0.000007691 0.000031795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339901 RMS 0.000114557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375683 RMS 0.000086712 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.07D-05 DEPred=-1.60D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 6.0796D-01 2.1033D-01 Trust test= 1.29D+00 RLast= 7.01D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00299 0.00649 0.01708 0.01710 Eigenvalues --- 0.03144 0.03198 0.03198 0.03230 0.04040 Eigenvalues --- 0.04062 0.05406 0.05434 0.09271 0.09312 Eigenvalues --- 0.12832 0.12931 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17051 0.21946 0.22000 Eigenvalues --- 0.22029 0.22456 0.27376 0.31465 0.33478 Eigenvalues --- 0.35253 0.35334 0.35426 0.35900 0.36367 Eigenvalues --- 0.36507 0.36647 0.36778 0.36807 0.37798 Eigenvalues --- 0.62896 0.71777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.11244975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45906 -0.54705 0.08799 Iteration 1 RMS(Cart)= 0.00843360 RMS(Int)= 0.00002365 Iteration 2 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93995 -0.00007 -0.00052 -0.00076 -0.00128 2.93868 R2 2.07604 -0.00005 0.00004 0.00008 0.00012 2.07616 R3 2.07906 -0.00003 0.00032 0.00000 0.00032 2.07937 R4 2.84763 0.00021 -0.00066 0.00044 -0.00022 2.84741 R5 2.07604 -0.00005 0.00004 0.00008 0.00012 2.07616 R6 2.07906 -0.00003 0.00032 0.00000 0.00032 2.07937 R7 2.84764 0.00021 -0.00065 0.00044 -0.00022 2.84742 R8 2.52841 0.00038 0.00005 0.00034 0.00039 2.52880 R9 2.06297 -0.00001 -0.00011 0.00015 0.00005 2.06302 R10 2.05215 0.00001 -0.00022 0.00013 -0.00009 2.05206 R11 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R12 2.52841 0.00038 0.00004 0.00034 0.00039 2.52880 R13 2.06297 -0.00001 -0.00011 0.00015 0.00005 2.06302 R14 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R15 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 A1 1.90965 0.00002 0.00008 0.00028 0.00035 1.91000 A2 1.88579 0.00000 -0.00002 0.00029 0.00027 1.88606 A3 1.96546 0.00001 0.00135 -0.00072 0.00063 1.96609 A4 1.86273 0.00001 -0.00129 0.00057 -0.00072 1.86201 A5 1.91783 -0.00004 -0.00035 0.00011 -0.00024 1.91759 A6 1.91930 -0.00002 0.00010 -0.00045 -0.00036 1.91894 A7 1.90966 0.00002 0.00008 0.00027 0.00035 1.91001 A8 1.88578 0.00001 -0.00002 0.00030 0.00028 1.88606 A9 1.96546 0.00001 0.00134 -0.00071 0.00063 1.96609 A10 1.86273 0.00001 -0.00129 0.00057 -0.00072 1.86201 A11 1.91783 -0.00004 -0.00035 0.00011 -0.00024 1.91759 A12 1.91930 -0.00002 0.00010 -0.00047 -0.00037 1.91894 A13 2.18492 0.00007 0.00046 -0.00005 0.00041 2.18533 A14 2.01790 -0.00015 0.00034 -0.00057 -0.00022 2.01768 A15 2.08028 0.00008 -0.00081 0.00065 -0.00016 2.08012 A16 2.12953 0.00000 -0.00013 -0.00016 -0.00029 2.12924 A17 2.12367 0.00007 -0.00021 0.00047 0.00026 2.12393 A18 2.02998 -0.00007 0.00034 -0.00032 0.00003 2.03001 A19 2.18492 0.00007 0.00046 -0.00005 0.00040 2.18533 A20 2.01790 -0.00015 0.00034 -0.00056 -0.00022 2.01768 A21 2.08028 0.00008 -0.00080 0.00065 -0.00016 2.08012 A22 2.12953 0.00000 -0.00013 -0.00016 -0.00029 2.12924 A23 2.12367 0.00007 -0.00021 0.00047 0.00026 2.12393 A24 2.02998 -0.00007 0.00034 -0.00032 0.00002 2.03000 D1 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D2 -1.11987 0.00003 -0.00150 0.00098 -0.00052 -1.12039 D3 1.00340 0.00002 -0.00053 0.00014 -0.00039 1.00301 D4 1.11989 -0.00003 0.00149 -0.00098 0.00050 1.12039 D5 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D6 -1.01832 -0.00001 0.00096 -0.00084 0.00013 -1.01819 D7 -1.00338 -0.00002 0.00052 -0.00016 0.00036 -1.00302 D8 1.01833 0.00001 -0.00097 0.00083 -0.00015 1.01818 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -2.04971 -0.00006 -0.00782 -0.00856 -0.01638 -2.06608 D11 1.07762 -0.00004 -0.00772 -0.00598 -0.01371 1.06392 D12 0.08389 -0.00005 -0.00704 -0.00862 -0.01566 0.06823 D13 -3.07197 -0.00002 -0.00694 -0.00605 -0.01299 -3.08496 D14 2.12935 -0.00006 -0.00876 -0.00813 -0.01690 2.11245 D15 -1.02651 -0.00004 -0.00866 -0.00556 -0.01422 -1.04073 D16 2.04984 0.00006 0.00778 0.00848 0.01625 2.06609 D17 -1.07752 0.00004 0.00764 0.00600 0.01364 -1.06388 D18 -0.08377 0.00005 0.00700 0.00854 0.01554 -0.06823 D19 3.07206 0.00002 0.00687 0.00606 0.01293 3.08499 D20 -2.12922 0.00006 0.00872 0.00805 0.01677 -2.11245 D21 1.02661 0.00004 0.00858 0.00557 0.01416 1.04077 D22 3.13164 0.00004 0.00014 0.00318 0.00332 3.13496 D23 -0.01443 0.00002 0.00108 0.00147 0.00255 -0.01188 D24 0.00477 0.00002 0.00003 0.00053 0.00056 0.00533 D25 -3.14129 0.00000 0.00096 -0.00117 -0.00021 -3.14150 D26 -3.13168 -0.00004 -0.00019 -0.00306 -0.00325 -3.13492 D27 0.01441 -0.00002 -0.00106 -0.00148 -0.00253 0.01187 D28 -0.00479 -0.00001 -0.00004 -0.00051 -0.00055 -0.00534 D29 3.14130 0.00000 -0.00091 0.00107 0.00017 3.14146 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.022547 0.001800 NO RMS Displacement 0.008430 0.001200 NO Predicted change in Energy=-4.263973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561958 -0.177679 0.507201 2 6 0 -0.561930 0.177692 -0.507127 3 1 0 0.669144 -1.269492 0.566373 4 1 0 0.242484 0.162869 1.503569 5 1 0 -0.669123 1.269504 -0.566302 6 1 0 -0.242457 -0.162856 -1.503496 7 6 0 1.885207 0.448203 0.149862 8 6 0 3.005239 -0.225776 -0.136517 9 1 0 1.898248 1.539421 0.120044 10 1 0 3.931168 0.279851 -0.393786 11 1 0 3.038230 -1.312949 -0.119324 12 6 0 -1.885179 -0.448199 -0.149794 13 6 0 -3.005214 0.225776 0.136581 14 1 0 -1.898203 -1.539416 -0.119947 15 1 0 -3.931135 -0.279853 0.393876 16 1 0 -3.038208 1.312948 0.119393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555080 0.000000 3 H 1.098657 2.182267 0.000000 4 H 1.100357 2.165687 1.764095 0.000000 5 H 2.182271 1.098656 3.085517 2.517942 0.000000 6 H 2.165688 1.100357 2.517939 3.063283 1.764096 7 C 1.506787 2.548193 2.145406 2.147667 2.777054 8 C 2.527115 3.608993 2.653439 3.236315 3.990177 9 H 2.209976 2.880994 3.098371 2.559412 2.671202 10 H 3.517483 4.495688 3.736733 4.149702 4.708700 11 H 2.795227 3.915808 2.466706 3.553591 4.540190 12 C 2.548195 1.506789 2.777046 2.762963 2.145407 13 C 3.608996 2.527115 3.990169 3.524224 2.653438 14 H 2.880977 2.209976 2.671172 3.180585 3.098371 15 H 4.495683 3.517485 4.708684 4.341258 3.736733 16 H 3.915809 2.795226 4.540182 3.741867 2.466704 6 7 8 9 10 6 H 0.000000 7 C 2.762959 0.000000 8 C 3.524219 1.338183 0.000000 9 H 3.180605 1.091703 2.099327 0.000000 10 H 4.341266 2.123641 1.085906 2.446079 0.000000 11 H 3.741865 2.122164 1.087809 3.081050 1.846531 12 C 2.147665 3.887047 4.895491 4.282261 5.866812 13 C 3.236312 4.895494 6.033575 5.076404 6.956839 14 H 2.559418 4.282244 5.076383 4.893861 6.112797 15 H 4.149706 5.866809 6.956833 6.112810 7.921458 16 H 3.553589 4.998873 6.241507 4.941648 7.064195 11 12 13 14 15 11 H 0.000000 12 C 4.998867 0.000000 13 C 6.241504 1.338182 0.000000 14 H 4.941625 1.091703 2.099329 0.000000 15 H 7.064185 2.123642 1.085906 2.446084 0.000000 16 H 6.623853 2.122163 1.087809 3.081051 1.846531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562638 -0.208522 0.494495 2 6 0 -0.562637 0.208529 -0.494493 3 1 0 0.673998 -1.301446 0.481724 4 1 0 0.241902 0.064507 1.511043 5 1 0 -0.674005 1.301452 -0.481723 6 1 0 -0.241902 -0.064500 -1.511041 7 6 0 1.883472 0.444561 0.179397 8 6 0 3.006061 -0.204836 -0.150467 9 1 0 1.892342 1.535418 0.221446 10 1 0 3.930042 0.320153 -0.373711 11 1 0 3.043207 -1.290650 -0.204838 12 6 0 -1.883471 -0.444562 -0.179400 13 6 0 -3.006064 0.204830 0.150460 14 1 0 -1.892324 -1.535420 -0.221421 15 1 0 -3.930036 -0.320162 0.373729 16 1 0 -3.043213 1.290644 0.204836 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1791380 1.3286028 1.3085753 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0331819851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\{parent file name}_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009186 -0.000105 -0.000213 Ang= -1.05 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=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559704226 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0060 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 -0.000306341 -0.000202159 0.000235411 2 6 0.000304581 0.000201221 -0.000236823 3 1 0.000027710 0.000068494 -0.000059927 4 1 0.000061805 0.000016416 -0.000062252 5 1 -0.000027404 -0.000068427 0.000060081 6 1 -0.000061342 -0.000016098 0.000062406 7 6 0.000282660 0.000157913 -0.000040044 8 6 -0.000009184 -0.000062191 0.000069512 9 1 -0.000106201 -0.000014335 -0.000013349 10 1 0.000048552 -0.000017093 -0.000033747 11 1 0.000042688 -0.000000216 -0.000029934 12 6 -0.000280401 -0.000157299 0.000042167 13 6 0.000008998 0.000062345 -0.000067487 14 1 0.000105504 0.000014280 0.000012252 15 1 -0.000048720 0.000016988 0.000032811 16 1 -0.000042906 0.000000161 0.000028924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306341 RMS 0.000118885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265086 RMS 0.000062577 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.00D-06 DEPred=-4.26D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 6.0796D-01 1.5703D-01 Trust test= 1.41D+00 RLast= 5.23D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00649 0.01708 0.01759 Eigenvalues --- 0.03146 0.03198 0.03198 0.03308 0.04034 Eigenvalues --- 0.04056 0.05403 0.05606 0.09243 0.09320 Eigenvalues --- 0.12837 0.12966 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16777 0.21945 0.22000 Eigenvalues --- 0.22025 0.22777 0.27623 0.31465 0.33719 Eigenvalues --- 0.35334 0.35355 0.35426 0.36105 0.36367 Eigenvalues --- 0.36561 0.36647 0.36807 0.36990 0.37786 Eigenvalues --- 0.62896 0.68454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.29134142D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41806 -0.40886 -0.09263 0.08342 Iteration 1 RMS(Cart)= 0.00383257 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93868 0.00008 -0.00014 0.00006 -0.00007 2.93860 R2 2.07616 -0.00007 -0.00009 -0.00007 -0.00016 2.07601 R3 2.07937 -0.00007 -0.00001 -0.00010 -0.00012 2.07926 R4 2.84741 0.00027 0.00040 0.00040 0.00080 2.84821 R5 2.07616 -0.00007 -0.00009 -0.00007 -0.00016 2.07600 R6 2.07937 -0.00007 -0.00001 -0.00010 -0.00012 2.07926 R7 2.84742 0.00026 0.00040 0.00040 0.00080 2.84822 R8 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R9 2.06302 -0.00002 -0.00002 -0.00001 -0.00003 2.06299 R10 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R11 2.05566 0.00000 -0.00002 0.00000 -0.00001 2.05565 R12 2.52880 0.00011 0.00047 -0.00036 0.00010 2.52890 R13 2.06302 -0.00002 -0.00002 -0.00001 -0.00003 2.06299 R14 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R15 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 A1 1.91000 0.00001 0.00016 0.00005 0.00021 1.91021 A2 1.88606 0.00002 0.00005 0.00028 0.00033 1.88639 A3 1.96609 0.00000 0.00023 -0.00023 0.00000 1.96608 A4 1.86201 0.00003 -0.00003 0.00041 0.00039 1.86240 A5 1.91759 -0.00002 -0.00033 0.00006 -0.00027 1.91732 A6 1.91894 -0.00003 -0.00008 -0.00053 -0.00061 1.91833 A7 1.91001 0.00001 0.00016 0.00004 0.00020 1.91021 A8 1.88606 0.00002 0.00005 0.00028 0.00033 1.88639 A9 1.96609 0.00000 0.00023 -0.00023 -0.00001 1.96608 A10 1.86201 0.00003 -0.00003 0.00041 0.00039 1.86240 A11 1.91759 -0.00002 -0.00033 0.00006 -0.00027 1.91731 A12 1.91894 -0.00003 -0.00009 -0.00052 -0.00060 1.91834 A13 2.18533 0.00003 0.00031 -0.00014 0.00017 2.18550 A14 2.01768 -0.00012 -0.00056 -0.00015 -0.00071 2.01697 A15 2.08012 0.00009 0.00026 0.00029 0.00054 2.08066 A16 2.12924 0.00002 0.00000 0.00006 0.00006 2.12929 A17 2.12393 0.00004 0.00027 0.00002 0.00029 2.12422 A18 2.03001 -0.00006 -0.00027 -0.00007 -0.00034 2.02966 A19 2.18533 0.00003 0.00031 -0.00014 0.00017 2.18550 A20 2.01768 -0.00012 -0.00056 -0.00015 -0.00071 2.01697 A21 2.08012 0.00009 0.00026 0.00028 0.00054 2.08066 A22 2.12924 0.00002 0.00000 0.00006 0.00006 2.12929 A23 2.12393 0.00004 0.00027 0.00002 0.00029 2.12422 A24 2.03000 -0.00006 -0.00027 -0.00007 -0.00034 2.02966 D1 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D2 -1.12039 0.00005 0.00008 0.00067 0.00075 -1.11965 D3 1.00301 0.00002 0.00015 0.00006 0.00021 1.00322 D4 1.12039 -0.00005 -0.00008 -0.00066 -0.00075 1.11964 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01819 -0.00003 0.00007 -0.00061 -0.00053 -1.01873 D7 -1.00302 -0.00002 -0.00016 -0.00004 -0.00020 -1.00322 D8 1.01818 0.00003 -0.00008 0.00062 0.00054 1.01873 D9 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D10 -2.06608 -0.00001 -0.00560 -0.00138 -0.00698 -2.07307 D11 1.06392 -0.00002 -0.00481 -0.00241 -0.00721 1.05670 D12 0.06823 -0.00001 -0.00548 -0.00144 -0.00692 0.06131 D13 -3.08496 -0.00002 -0.00468 -0.00246 -0.00715 -3.09211 D14 2.11245 -0.00001 -0.00576 -0.00121 -0.00697 2.10548 D15 -1.04073 -0.00002 -0.00496 -0.00224 -0.00720 -1.04794 D16 2.06609 0.00001 0.00557 0.00139 0.00696 2.07305 D17 -1.06388 0.00002 0.00478 0.00237 0.00715 -1.05673 D18 -0.06823 0.00001 0.00545 0.00146 0.00690 -0.06133 D19 3.08499 0.00002 0.00466 0.00244 0.00709 3.09208 D20 -2.11245 0.00001 0.00573 0.00123 0.00695 -2.10550 D21 1.04077 0.00002 0.00493 0.00221 0.00714 1.04791 D22 3.13496 -0.00002 0.00086 -0.00116 -0.00030 3.13465 D23 -0.01188 0.00001 0.00076 0.00010 0.00086 -0.01102 D24 0.00533 -0.00001 0.00004 -0.00009 -0.00005 0.00528 D25 -3.14150 0.00002 -0.00005 0.00116 0.00111 -3.14039 D26 -3.13492 0.00002 -0.00084 0.00110 0.00026 -3.13467 D27 0.01187 -0.00001 -0.00075 -0.00010 -0.00085 0.01102 D28 -0.00534 0.00001 -0.00004 0.00009 0.00005 -0.00528 D29 3.14146 -0.00002 0.00006 -0.00111 -0.00106 3.14041 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010164 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-1.077395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562701 -0.179373 0.505747 2 6 0 -0.562674 0.179378 -0.505679 3 1 0 0.669876 -1.271283 0.561536 4 1 0 0.245547 0.158733 1.503619 5 1 0 -0.669850 1.271287 -0.561467 6 1 0 -0.245521 -0.158728 -1.503552 7 6 0 1.885970 0.447243 0.147986 8 6 0 3.007386 -0.226037 -0.134856 9 1 0 1.896836 1.538370 0.114665 10 1 0 3.932912 0.280084 -0.392837 11 1 0 3.042026 -1.313108 -0.115039 12 6 0 -1.885943 -0.447239 -0.147914 13 6 0 -3.007353 0.226043 0.134950 14 1 0 -1.896814 -1.538366 -0.114617 15 1 0 -3.932882 -0.280076 0.392922 16 1 0 -3.041988 1.313114 0.115143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555041 0.000000 3 H 1.098575 2.182324 0.000000 4 H 1.100296 2.165854 1.764234 0.000000 5 H 2.182324 1.098574 3.085557 2.517997 0.000000 6 H 2.165855 1.100296 2.517998 3.063496 1.764234 7 C 1.507210 2.548507 2.145517 2.147549 2.777515 8 C 2.527654 3.612090 2.653574 3.234255 3.993249 9 H 2.209865 2.877651 3.098270 2.561123 2.667651 10 H 3.518079 4.498129 3.736974 4.148245 4.711299 11 H 2.796030 3.920965 2.467103 3.550586 4.544933 12 C 2.548506 1.507211 2.777513 2.763695 2.145516 13 C 3.612081 2.527655 3.993240 3.529751 2.653574 14 H 2.877660 2.209865 2.667660 3.176247 3.098269 15 H 4.498126 3.518080 4.711295 4.345742 3.736973 16 H 3.920953 2.796029 4.544921 3.750780 2.467102 6 7 8 9 10 6 H 0.000000 7 C 2.763699 0.000000 8 C 3.529768 1.338237 0.000000 9 H 3.176234 1.091690 2.099694 0.000000 10 H 4.345750 2.123771 1.085961 2.446722 0.000000 11 H 3.750803 2.122377 1.087803 3.081420 1.846377 12 C 2.147552 3.887800 4.898344 4.280305 5.869247 13 C 3.234262 4.898337 6.037736 5.076778 6.960514 14 H 2.561115 4.280311 5.076790 4.889852 6.113090 15 H 4.148249 5.869244 6.960516 6.113083 7.924766 16 H 3.550594 5.003557 6.247112 4.943958 7.069259 11 12 13 14 15 11 H 0.000000 12 C 5.003567 0.000000 13 C 6.247116 1.338237 0.000000 14 H 4.943974 1.091690 2.099695 0.000000 15 H 7.069266 2.123772 1.085961 2.446725 0.000000 16 H 6.630630 2.122376 1.087803 3.081421 1.846377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563505 -0.213936 0.491146 2 6 0 -0.563507 0.213937 -0.491156 3 1 0 0.675230 -1.306527 0.466059 4 1 0 0.245102 0.048135 1.511239 5 1 0 -0.675232 1.306527 -0.466068 6 1 0 -0.245105 -0.048135 -1.511249 7 6 0 1.884102 0.442917 0.180903 8 6 0 3.008265 -0.202936 -0.150778 9 1 0 1.890424 1.533556 0.228356 10 1 0 3.931638 0.324720 -0.370486 11 1 0 3.047428 -1.288343 -0.211391 12 6 0 -1.884104 -0.442917 -0.180908 13 6 0 -3.008260 0.202935 0.150794 14 1 0 -1.890431 -1.533555 -0.228386 15 1 0 -3.931637 -0.324719 0.370493 16 1 0 -3.047420 1.288342 0.211419 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2200145 1.3272692 1.3069735 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9944803038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\{parent file name}_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004085 -0.000043 -0.000100 Ang= -0.47 deg. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559705592 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0061 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 -0.000095003 -0.000065013 0.000094730 2 6 0.000094828 0.000064895 -0.000094125 3 1 0.000008806 0.000023928 -0.000017894 4 1 0.000003460 0.000006087 -0.000020470 5 1 -0.000008697 -0.000023747 0.000017917 6 1 -0.000003685 -0.000006138 0.000020566 7 6 0.000102891 0.000025847 -0.000064727 8 6 -0.000046990 0.000009658 -0.000004421 9 1 -0.000026643 -0.000005179 0.000017626 10 1 0.000017633 -0.000009227 0.000005747 11 1 0.000013196 -0.000001079 0.000005524 12 6 -0.000102553 -0.000025795 0.000063646 13 6 0.000046672 -0.000009651 0.000003401 14 1 0.000026584 0.000005123 -0.000017135 15 1 -0.000017427 0.000009172 -0.000005289 16 1 -0.000013072 0.000001120 -0.000005096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102891 RMS 0.000042271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070794 RMS 0.000017559 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.37D-06 DEPred=-1.08D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 6.0796D-01 7.3956D-02 Trust test= 1.27D+00 RLast= 2.47D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00230 0.00649 0.01709 0.01792 Eigenvalues --- 0.03152 0.03198 0.03198 0.03397 0.04035 Eigenvalues --- 0.04064 0.05177 0.05403 0.09263 0.09321 Eigenvalues --- 0.12836 0.13008 0.14874 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16035 0.21934 0.21946 Eigenvalues --- 0.22000 0.22887 0.27664 0.29731 0.31465 Eigenvalues --- 0.35046 0.35334 0.35426 0.35498 0.36367 Eigenvalues --- 0.36451 0.36647 0.36723 0.36807 0.37839 Eigenvalues --- 0.62896 0.69382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.19243587D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06117 0.03504 -0.19074 0.10243 -0.00790 Iteration 1 RMS(Cart)= 0.00019372 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93860 0.00000 0.00003 0.00000 0.00003 2.93863 R2 2.07601 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R3 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R4 2.84821 0.00007 0.00023 0.00009 0.00032 2.84853 R5 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R6 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R7 2.84822 0.00007 0.00022 0.00009 0.00031 2.84853 R8 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R9 2.06299 -0.00001 0.00002 -0.00004 -0.00002 2.06297 R10 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R11 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R12 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R13 2.06299 -0.00001 0.00002 -0.00004 -0.00002 2.06297 R14 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R15 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 A1 1.91021 0.00001 0.00003 -0.00002 0.00002 1.91023 A2 1.88639 0.00000 0.00004 0.00001 0.00005 1.88644 A3 1.96608 -0.00003 -0.00023 0.00002 -0.00020 1.96588 A4 1.86240 0.00001 0.00026 0.00000 0.00026 1.86266 A5 1.91732 0.00000 0.00000 -0.00011 -0.00010 1.91721 A6 1.91833 0.00001 -0.00008 0.00009 0.00001 1.91834 A7 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A8 1.88639 0.00000 0.00004 0.00001 0.00005 1.88644 A9 1.96608 -0.00003 -0.00022 0.00002 -0.00020 1.96588 A10 1.86240 0.00001 0.00026 0.00000 0.00026 1.86266 A11 1.91731 0.00000 0.00000 -0.00011 -0.00010 1.91721 A12 1.91834 0.00001 -0.00008 0.00009 0.00000 1.91834 A13 2.18550 0.00000 -0.00003 0.00002 -0.00001 2.18549 A14 2.01697 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A15 2.08066 0.00003 0.00023 0.00004 0.00026 2.08092 A16 2.12929 0.00001 0.00002 0.00009 0.00010 2.12940 A17 2.12422 0.00000 0.00011 -0.00006 0.00005 2.12427 A18 2.02966 -0.00002 -0.00012 -0.00003 -0.00015 2.02951 A19 2.18550 0.00000 -0.00003 0.00002 -0.00001 2.18549 A20 2.01697 -0.00003 -0.00019 -0.00006 -0.00025 2.01671 A21 2.08066 0.00003 0.00023 0.00004 0.00026 2.08092 A22 2.12929 0.00001 0.00002 0.00009 0.00010 2.12940 A23 2.12422 0.00000 0.00011 -0.00006 0.00005 2.12427 A24 2.02966 -0.00002 -0.00012 -0.00003 -0.00015 2.02951 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11965 0.00001 0.00035 0.00000 0.00035 -1.11930 D3 1.00322 0.00001 0.00013 0.00013 0.00026 1.00348 D4 1.11964 -0.00001 -0.00034 0.00000 -0.00035 1.11930 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01873 0.00000 -0.00022 0.00013 -0.00009 -1.01882 D7 -1.00322 -0.00001 -0.00012 -0.00013 -0.00026 -1.00348 D8 1.01873 0.00000 0.00022 -0.00013 0.00009 1.01881 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.07307 0.00000 -0.00022 -0.00009 -0.00030 -2.07337 D11 1.05670 0.00000 -0.00004 0.00008 0.00005 1.05675 D12 0.06131 -0.00001 -0.00033 -0.00017 -0.00050 0.06081 D13 -3.09211 0.00000 -0.00015 0.00000 -0.00015 -3.09225 D14 2.10548 0.00000 -0.00006 -0.00018 -0.00024 2.10524 D15 -1.04794 0.00001 0.00012 0.00000 0.00012 -1.04782 D16 2.07305 0.00000 0.00021 0.00009 0.00031 2.07336 D17 -1.05673 0.00000 0.00004 -0.00007 -0.00003 -1.05676 D18 -0.06133 0.00001 0.00033 0.00017 0.00050 -0.06083 D19 3.09208 0.00000 0.00015 0.00001 0.00016 3.09224 D20 -2.10550 0.00000 0.00006 0.00018 0.00024 -2.10526 D21 1.04791 -0.00001 -0.00011 0.00001 -0.00010 1.04781 D22 3.13465 0.00001 0.00020 0.00016 0.00037 3.13502 D23 -0.01102 0.00000 0.00004 -0.00005 -0.00002 -0.01104 D24 0.00528 0.00000 0.00002 -0.00001 0.00001 0.00528 D25 -3.14039 -0.00001 -0.00015 -0.00023 -0.00038 -3.14077 D26 -3.13467 -0.00001 -0.00019 -0.00016 -0.00035 -3.13502 D27 0.01102 0.00000 -0.00004 0.00005 0.00002 0.01104 D28 -0.00528 0.00000 -0.00002 0.00002 0.00000 -0.00528 D29 3.14041 0.00001 0.00014 0.00023 0.00036 3.14077 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-7.646274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.555 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1003 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5072 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0986 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5072 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.3382 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(8,10) 1.086 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3382 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R14 R(13,15) 1.086 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0821 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6484 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.7075 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8541 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9125 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.447 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.0822 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6482 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.7076 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.854 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9126 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2198 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5637 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.2131 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.9995 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.709 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2911 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2198 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5637 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2132 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.9996 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7089 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2911 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9999 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.151 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.4803 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.1509 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.3687 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.4803 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.3688 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0001 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -118.778 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.5447 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.5128 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -177.1646 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.6351 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.0423 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 118.7769 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -60.5463 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -3.5137 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 177.1631 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -120.6361 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 60.0407 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.6024 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.6312 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3025 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9311 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.6031 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.6316 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3027 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562701 -0.179373 0.505747 2 6 0 -0.562674 0.179378 -0.505679 3 1 0 0.669876 -1.271283 0.561536 4 1 0 0.245547 0.158733 1.503619 5 1 0 -0.669850 1.271287 -0.561467 6 1 0 -0.245521 -0.158728 -1.503552 7 6 0 1.885970 0.447243 0.147986 8 6 0 3.007386 -0.226037 -0.134856 9 1 0 1.896836 1.538370 0.114665 10 1 0 3.932912 0.280084 -0.392837 11 1 0 3.042026 -1.313108 -0.115039 12 6 0 -1.885943 -0.447239 -0.147914 13 6 0 -3.007353 0.226043 0.134950 14 1 0 -1.896814 -1.538366 -0.114617 15 1 0 -3.932882 -0.280076 0.392922 16 1 0 -3.041988 1.313114 0.115143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555041 0.000000 3 H 1.098575 2.182324 0.000000 4 H 1.100296 2.165854 1.764234 0.000000 5 H 2.182324 1.098574 3.085557 2.517997 0.000000 6 H 2.165855 1.100296 2.517998 3.063496 1.764234 7 C 1.507210 2.548507 2.145517 2.147549 2.777515 8 C 2.527654 3.612090 2.653574 3.234255 3.993249 9 H 2.209865 2.877651 3.098270 2.561123 2.667651 10 H 3.518079 4.498129 3.736974 4.148245 4.711299 11 H 2.796030 3.920965 2.467103 3.550586 4.544933 12 C 2.548506 1.507211 2.777513 2.763695 2.145516 13 C 3.612081 2.527655 3.993240 3.529751 2.653574 14 H 2.877660 2.209865 2.667660 3.176247 3.098269 15 H 4.498126 3.518080 4.711295 4.345742 3.736973 16 H 3.920953 2.796029 4.544921 3.750780 2.467102 6 7 8 9 10 6 H 0.000000 7 C 2.763699 0.000000 8 C 3.529768 1.338237 0.000000 9 H 3.176234 1.091690 2.099694 0.000000 10 H 4.345750 2.123771 1.085961 2.446722 0.000000 11 H 3.750803 2.122377 1.087803 3.081420 1.846377 12 C 2.147552 3.887800 4.898344 4.280305 5.869247 13 C 3.234262 4.898337 6.037736 5.076778 6.960514 14 H 2.561115 4.280311 5.076790 4.889852 6.113090 15 H 4.148249 5.869244 6.960516 6.113083 7.924766 16 H 3.550594 5.003557 6.247112 4.943958 7.069259 11 12 13 14 15 11 H 0.000000 12 C 5.003567 0.000000 13 C 6.247116 1.338237 0.000000 14 H 4.943974 1.091690 2.099695 0.000000 15 H 7.069266 2.123772 1.085961 2.446725 0.000000 16 H 6.630630 2.122376 1.087803 3.081421 1.846377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563505 -0.213936 0.491146 2 6 0 -0.563507 0.213937 -0.491156 3 1 0 0.675230 -1.306527 0.466059 4 1 0 0.245102 0.048135 1.511239 5 1 0 -0.675232 1.306527 -0.466068 6 1 0 -0.245105 -0.048135 -1.511249 7 6 0 1.884102 0.442917 0.180903 8 6 0 3.008265 -0.202936 -0.150778 9 1 0 1.890424 1.533556 0.228356 10 1 0 3.931638 0.324720 -0.370486 11 1 0 3.047428 -1.288343 -0.211391 12 6 0 -1.884104 -0.442917 -0.180908 13 6 0 -3.008260 0.202935 0.150794 14 1 0 -1.890431 -1.533555 -0.228386 15 1 0 -3.931637 -0.324719 0.370493 16 1 0 -3.047420 1.288342 0.211419 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2200145 1.3272692 1.3069735 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40361 -0.40284 -0.38157 -0.35140 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02599 0.10948 0.11310 0.12773 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59159 0.62541 0.62966 Alpha virt. eigenvalues -- 0.66086 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79258 0.81434 0.85459 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90669 0.94141 0.95225 0.96387 Alpha virt. eigenvalues -- 0.96970 0.99069 1.00335 1.03519 1.14084 Alpha virt. eigenvalues -- 1.22045 1.23455 1.36525 1.37192 1.41496 Alpha virt. eigenvalues -- 1.61969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139061 0.303387 0.374507 0.366611 -0.041861 -0.046741 2 C 0.303387 5.139060 -0.041861 -0.046741 0.374507 0.366611 3 H 0.374507 -0.041861 0.608858 -0.036578 0.005277 -0.004790 4 H 0.366611 -0.046741 -0.036578 0.606963 -0.004790 0.006206 5 H -0.041861 0.374507 0.005277 -0.004790 0.608858 -0.036578 6 H -0.046741 0.366611 -0.004790 0.006206 -0.036578 0.606963 7 C 0.346884 -0.043395 -0.044649 -0.036542 -0.001581 0.000633 8 C -0.038250 -0.001162 -0.005178 0.000859 0.000086 0.001682 9 H -0.053853 -0.002137 0.005020 -0.002145 0.003890 -0.000237 10 H 0.004762 -0.000107 0.000114 -0.000208 0.000008 -0.000053 11 H -0.011369 0.000190 0.006146 0.000182 0.000016 0.000071 12 C -0.043396 0.346884 -0.001581 0.000633 -0.044649 -0.036541 13 C -0.001162 -0.038250 0.000086 0.001682 -0.005178 0.000859 14 H -0.002136 -0.053852 0.003890 -0.000237 0.005020 -0.002145 15 H -0.000107 0.004762 0.000008 -0.000053 0.000114 -0.000208 16 H 0.000190 -0.011369 0.000016 0.000071 0.006146 0.000182 7 8 9 10 11 12 1 C 0.346884 -0.038250 -0.053853 0.004762 -0.011369 -0.043396 2 C -0.043395 -0.001162 -0.002137 -0.000107 0.000190 0.346884 3 H -0.044649 -0.005178 0.005020 0.000114 0.006146 -0.001581 4 H -0.036542 0.000859 -0.002145 -0.000208 0.000182 0.000633 5 H -0.001581 0.000086 0.003890 0.000008 0.000016 -0.044649 6 H 0.000633 0.001682 -0.000237 -0.000053 0.000071 -0.036541 7 C 4.860327 0.648070 0.370679 -0.026326 -0.040186 0.004858 8 C 0.648070 4.999681 -0.045469 0.365961 0.374874 -0.000072 9 H 0.370679 -0.045469 0.609012 -0.007380 0.005558 0.000060 10 H -0.026326 0.365961 -0.007380 0.581274 -0.041579 0.000002 11 H -0.040186 0.374874 0.005558 -0.041579 0.585066 -0.000004 12 C 0.004858 -0.000072 0.000060 0.000002 -0.000004 4.860327 13 C -0.000072 0.000000 0.000001 0.000000 0.000000 0.648070 14 H 0.000060 0.000001 0.000004 0.000000 -0.000001 0.370679 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026326 16 H -0.000004 0.000000 -0.000001 0.000000 0.000000 -0.040186 13 14 15 16 1 C -0.001162 -0.002136 -0.000107 0.000190 2 C -0.038250 -0.053852 0.004762 -0.011369 3 H 0.000086 0.003890 0.000008 0.000016 4 H 0.001682 -0.000237 -0.000053 0.000071 5 H -0.005178 0.005020 0.000114 0.006146 6 H 0.000859 -0.002145 -0.000208 0.000182 7 C -0.000072 0.000060 0.000002 -0.000004 8 C 0.000000 0.000001 0.000000 0.000000 9 H 0.000001 0.000004 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 12 C 0.648070 0.370679 -0.026326 -0.040186 13 C 4.999680 -0.045469 0.365961 0.374874 14 H -0.045469 0.609012 -0.007380 0.005558 15 H 0.365961 -0.007380 0.581274 -0.041579 16 H 0.374874 0.005558 -0.041579 0.585066 Mulliken charges: 1 1 C -0.296525 2 C -0.296526 3 H 0.130716 4 H 0.144086 5 H 0.130716 6 H 0.144086 7 C -0.038758 8 C -0.301082 9 H 0.116996 10 H 0.123531 11 H 0.121036 12 C -0.038758 13 C -0.301082 14 H 0.116997 15 H 0.123531 16 H 0.121036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021723 2 C -0.021724 7 C 0.078239 8 C -0.056515 12 C 0.078239 13 C -0.056515 Electronic spatial extent (au): = 931.2138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5772 YY= -35.9993 ZZ= -40.7606 XY= 0.1848 XZ= -1.1426 YZ= 0.4145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1315 YY= 2.4464 ZZ= -2.3149 XY= 0.1848 XZ= -1.1426 YZ= 0.4145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5712 YYYY= -100.9523 ZZZZ= -84.2840 XXXY= 7.5748 XXXZ= -27.8813 YYYX= -1.1492 YYYZ= 1.0140 ZZZX= 0.2693 ZZZY= 0.8145 XXYY= -188.7693 XXZZ= -218.0840 YYZZ= -33.5343 XXYZ= 0.3935 YYXZ= -0.4917 ZZXY= 0.0231 N-N= 2.109944803038D+02 E-N=-9.647284375807D+02 KE= 2.331488349734D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RB3LYP|6-31G|C6H10|JL8913|02-Feb-2 016|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||Op timisation of 1,5-hexadiene anti2 B3LYP/6-31G level||0,1|C,0.562700615 1,-0.1793728222,0.5057467359|C,-0.562673709,0.1793776009,-0.505678966| H,0.6698755699,-1.2712827405,0.5615355083|H,0.2455468399,0.1587326389, 1.503619142|H,-0.6698496181,1.271287213,-0.5614670261|H,-0.2455209819, -0.1587277334,-1.503551795|C,1.8859702074,0.4472434944,0.1479863912|C, 3.0073858569,-0.2260366245,-0.1348563095|H,1.8968357951,1.5383704123,0 .1146650371|H,3.9329120344,0.280083783,-0.3928369022|H,3.0420255568,-1 .3131076339,-0.1150386885|C,-1.8859431282,-0.4472385224,-0.1479138353| C,-3.0073526204,0.226042868,0.1349500027|H,-1.8968141127,-1.5383659924 ,-0.1146172496|H,-3.9328821483,-0.2800760882,0.3929216496|H,-3.0419881 469,1.3131141969,0.1151432754||Version=EM64W-G09RevD.01|State=1-A|HF=- 234.5597056|RMSD=3.651e-009|RMSF=4.227e-005|Dipole=-0.0000036,-0.00000 04,-0.0000072|Quadrupole=-0.0968618,1.8442911,-1.7474293,0.0822525,-0. 8568956,0.0473702|PG=C01 [X(C6H10)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 14:14:14 2016.