Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4564. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_ anti2_2.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 0.16975 0.5274 H -0.64951 1.24674 0.60256 H -0.21005 -0.19759 1.49283 C 0.54387 -0.16975 -0.5274 H 0.21005 0.19759 -1.49283 H 0.64951 -1.24674 -0.60256 C 1.8702 0.45418 -0.16909 H 1.89026 1.53091 -0.16536 C 2.95624 -0.21895 0.14653 H 2.97488 -1.29341 0.15382 H 3.87296 0.27455 0.40775 C -1.8702 -0.45418 0.16909 H -1.89026 -1.53091 0.16536 C -2.95624 0.21895 -0.14653 H -2.97488 1.29341 -0.15382 H -3.87296 -0.27455 -0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5528 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4122 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.9612 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3445 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9726 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3445 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4122 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9726 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9612 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5065 estimate D2E/DX2 ! ! A14 A(4,7,9) 124.8058 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6797 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8227 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8675 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3095 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(1,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8228 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.2398 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8228 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.9374 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 58.9374 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -58.2398 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -174.2691 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 6.7722 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -55.8156 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 125.2257 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 64.2899 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -114.6688 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.2899 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 114.6688 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 55.8156 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -125.2257 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 174.2691 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -6.7722 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 1.0921 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.1081 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9897 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -0.1899 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 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 -0.543872 0.169748 0.527397 2 1 0 -0.649511 1.246742 0.602559 3 1 0 -0.210047 -0.197587 1.492832 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197587 -1.492832 6 1 0 0.649511 -1.246742 -0.602559 7 6 0 1.870201 0.454176 -0.169087 8 1 0 1.890260 1.530907 -0.165356 9 6 0 2.956243 -0.218949 0.146530 10 1 0 2.974882 -1.293409 0.153823 11 1 0 3.872959 0.274552 0.407748 12 6 0 -1.870201 -0.454176 0.169087 13 1 0 -1.890260 -1.530907 0.165356 14 6 0 -2.956243 0.218949 -0.146530 15 1 0 -2.974882 1.293409 -0.153823 16 1 0 -3.872959 -0.274552 -0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084770 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.552751 2.169656 2.156501 0.000000 5 H 2.156501 2.496043 3.040860 1.085559 0.000000 6 H 2.169656 3.058959 2.496043 1.084770 1.752655 7 C 2.528584 2.751825 2.741204 1.508912 2.138749 8 H 2.873614 2.668497 3.185681 2.199104 2.522508 9 C 3.542168 3.918887 3.440695 2.505221 3.225307 10 H 3.829101 4.448590 3.624575 2.763418 3.546668 11 H 4.419694 4.629885 4.251031 3.486361 4.127354 12 C 1.508912 2.138014 2.138749 2.528584 2.741204 13 H 2.199104 3.073424 2.522508 2.873614 3.185681 14 C 2.505221 2.634105 3.225307 3.542168 3.440695 15 H 2.763418 2.445740 3.546668 3.829101 3.624575 16 H 3.486361 3.704818 4.127354 4.419694 4.251031 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 H 3.073424 1.076924 0.000000 9 C 2.634105 1.316131 2.072581 0.000000 10 H 2.445740 2.092521 3.042210 1.074646 0.000000 11 H 3.704818 2.091900 2.416189 1.073380 1.824698 12 C 2.751825 3.863944 4.265380 4.832225 4.917252 13 H 2.668497 4.265380 4.876105 5.020974 4.870948 14 C 3.918887 4.832225 5.020974 5.935919 6.128269 15 H 4.448590 4.917252 4.870948 6.128269 6.495072 16 H 4.629885 5.794125 6.044264 6.851884 6.945959 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044264 1.076924 0.000000 14 C 6.851884 1.316131 2.072581 0.000000 15 H 6.945959 2.092521 3.042210 1.074646 0.000000 16 H 7.808059 2.091900 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.649511 1.246742 0.602559 3 1 0 -0.210047 -0.197587 1.492832 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197587 -1.492832 6 1 0 0.649511 -1.246742 -0.602559 7 6 0 1.870201 0.454176 -0.169087 8 1 0 1.890260 1.530907 -0.165356 9 6 0 2.956243 -0.218949 0.146530 10 1 0 2.974882 -1.293409 0.153823 11 1 0 3.872959 0.274552 0.407748 12 6 0 -1.870201 -0.454176 0.169087 13 1 0 -1.890260 -1.530907 0.165356 14 6 0 -2.956243 0.218949 -0.146530 15 1 0 -2.974882 1.293409 -0.153823 16 1 0 -3.872959 -0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053264 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976921768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609553572 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051638 0.369324 0.364680 0.355127 -0.043135 -0.038302 2 H 0.369324 0.594860 -0.035777 -0.038302 -0.004714 0.005537 3 H 0.364680 -0.035777 0.592128 -0.043135 0.006385 -0.004714 4 C 0.355127 -0.038302 -0.043135 5.051638 0.364680 0.369324 5 H -0.043135 -0.004714 0.006385 0.364680 0.592128 -0.035777 6 H -0.038302 0.005537 -0.004714 0.369324 -0.035777 0.594860 7 C -0.043173 -0.002162 0.000363 0.389212 -0.031327 -0.037344 8 H -0.001888 0.003953 -0.000183 -0.057387 -0.002378 0.005550 9 C -0.002432 0.000078 0.002030 -0.032578 0.001488 -0.007220 10 H 0.000234 0.000025 0.000101 -0.013614 0.000174 0.007242 11 H -0.000113 0.000005 -0.000066 0.005339 -0.000224 0.000047 12 C 0.389212 -0.037344 -0.031327 -0.043173 0.000363 -0.002162 13 H -0.057387 0.005550 -0.002378 -0.001888 -0.000183 0.003953 14 C -0.032578 -0.007220 0.001488 -0.002432 0.002030 0.000078 15 H -0.013614 0.007242 0.000174 0.000234 0.000101 0.000025 16 H 0.005339 0.000047 -0.000224 -0.000113 -0.000066 0.000005 7 8 9 10 11 12 1 C -0.043173 -0.001888 -0.002432 0.000234 -0.000113 0.389212 2 H -0.002162 0.003953 0.000078 0.000025 0.000005 -0.037344 3 H 0.000363 -0.000183 0.002030 0.000101 -0.000066 -0.031327 4 C 0.389212 -0.057387 -0.032578 -0.013614 0.005339 -0.043173 5 H -0.031327 -0.002378 0.001488 0.000174 -0.000224 0.000363 6 H -0.037344 0.005550 -0.007220 0.007242 0.000047 -0.002162 7 C 4.758323 0.368939 0.696101 -0.035491 -0.024941 0.004245 8 H 0.368939 0.610590 -0.049096 0.006652 -0.008986 0.000007 9 C 0.696101 -0.049096 4.993767 0.370517 0.366701 -0.000024 10 H -0.035491 0.006652 0.370517 0.575950 -0.045747 -0.000013 11 H -0.024941 -0.008986 0.366701 -0.045747 0.570548 0.000002 12 C 0.004245 0.000007 -0.000024 -0.000013 0.000002 4.758323 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 0.368939 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 0.696101 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035491 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024941 13 14 15 16 1 C -0.057387 -0.032578 -0.013614 0.005339 2 H 0.005550 -0.007220 0.007242 0.000047 3 H -0.002378 0.001488 0.000174 -0.000224 4 C -0.001888 -0.002432 0.000234 -0.000113 5 H -0.000183 0.002030 0.000101 -0.000066 6 H 0.003953 0.000078 0.000025 0.000005 7 C 0.000007 -0.000024 -0.000013 0.000002 8 H 0.000006 0.000001 0.000000 0.000000 9 C 0.000001 -0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.368939 0.696101 -0.035491 -0.024941 13 H 0.610590 -0.049096 0.006652 -0.008986 14 C -0.049096 4.993767 0.370517 0.366701 15 H 0.006652 0.370517 0.575950 -0.045747 16 H -0.008986 0.366701 -0.045747 0.570548 Mulliken charges: 1 1 C -0.302932 2 H 0.138898 3 H 0.150458 4 C -0.302932 5 H 0.150458 6 H 0.138898 7 C -0.042718 8 H 0.124220 9 C -0.339331 10 H 0.133970 11 H 0.137433 12 C -0.042718 13 H 0.124220 14 C -0.339331 15 H 0.133970 16 H 0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013575 4 C -0.013575 7 C 0.081502 9 C -0.067927 12 C 0.081502 14 C -0.067927 Electronic spatial extent (au): = 908.1607 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= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= 0.1192 XZ= 1.2059 YZ= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2018 XY= 0.1192 XZ= 1.2059 YZ= -0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9052 YYYY= -98.7789 ZZZZ= -86.3311 XXXY= 6.2960 XXXZ= 27.8051 YYYX= -0.9407 YYYZ= -0.2305 ZZZX= -0.1016 ZZZY= -1.1441 XXYY= -182.6309 XXZZ= -209.6563 YYZZ= -33.1645 XXYZ= 1.1650 YYXZ= 0.2581 ZZXY= 0.1613 N-N= 2.130976921768D+02 E-N=-9.683960259977D+02 KE= 2.325014122805D+02 Symmetry AG KE= 1.178149085783D+02 Symmetry AU KE= 1.146865037022D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003629326 -0.008503062 -0.012468445 2 1 -0.000976766 0.008106397 0.001389146 3 1 0.002818706 -0.002102669 0.007751472 4 6 0.003629326 0.008503062 0.012468445 5 1 -0.002818706 0.002102669 -0.007751472 6 1 0.000976766 -0.008106397 -0.001389146 7 6 -0.019031553 -0.001584157 -0.007155021 8 1 0.000418882 0.010243960 0.000312348 9 6 0.010371121 -0.004732752 0.002938507 10 1 0.000138913 -0.010014707 -0.000023880 11 1 0.008655246 0.004418836 0.002542828 12 6 0.019031553 0.001584157 0.007155021 13 1 -0.000418882 -0.010243960 -0.000312348 14 6 -0.010371121 0.004732752 -0.002938507 15 1 -0.000138913 0.010014707 0.000023880 16 1 -0.008655246 -0.004418836 -0.002542828 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031553 RMS 0.007196395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022405985 RMS 0.005333489 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 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.26742695D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375317 RMS(Int)= 0.00008839 Iteration 2 RMS(Cart)= 0.00009137 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 2.63D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R2 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R3 2.93427 0.00014 0.00000 0.00049 0.00049 2.93477 R4 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R5 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R8 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R9 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R10 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R11 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R12 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R13 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R14 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R15 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 A1 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A2 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A3 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A4 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A5 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A6 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A7 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A8 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A9 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A10 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A11 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A12 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A13 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A14 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A15 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A16 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A17 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A18 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 A19 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A20 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A21 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A22 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A23 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 D1 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D6 -1.02865 0.00050 0.00000 0.00608 0.00605 -1.02260 D7 1.02865 -0.00050 0.00000 -0.00608 -0.00605 1.02260 D8 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D11 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D12 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D13 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D14 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D15 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01329 D16 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D17 2.00135 0.00030 0.00000 0.01195 0.01194 2.01329 D18 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D19 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D20 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D21 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D22 0.01906 0.00010 0.00000 0.00328 0.00328 0.02234 D23 -3.12603 0.00009 0.00000 0.00313 0.00313 -3.12290 D24 -3.14141 0.00004 0.00000 0.00048 0.00048 -3.14093 D25 -0.00331 0.00004 0.00000 0.00033 0.00033 -0.00299 D26 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D27 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D28 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 D29 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078497 0.001800 NO RMS Displacement 0.023719 0.001200 NO Predicted change in Energy=-2.160851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551348 0.169117 0.519979 2 1 0 -0.661059 1.257789 0.597533 3 1 0 -0.216901 -0.193468 1.501047 4 6 0 0.551348 -0.169117 -0.519979 5 1 0 0.216901 0.193468 -1.501047 6 1 0 0.661059 -1.257789 -0.597533 7 6 0 1.879457 0.452292 -0.167668 8 1 0 1.898202 1.543762 -0.158838 9 6 0 2.986867 -0.224054 0.145430 10 1 0 3.011690 -1.312708 0.148376 11 1 0 3.914498 0.279345 0.408261 12 6 0 -1.879457 -0.452292 0.167668 13 1 0 -1.898202 -1.543762 0.158838 14 6 0 -2.986867 0.224054 -0.145430 15 1 0 -3.011690 1.312708 -0.148376 16 1 0 -3.914498 -0.279345 -0.408261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096931 0.000000 3 H 1.098097 1.766284 0.000000 4 C 1.553013 2.180556 2.162254 0.000000 5 H 2.162254 2.511500 3.057854 1.098097 0.000000 6 H 2.180556 3.082907 2.511500 1.096931 1.766284 7 C 2.542018 2.772829 2.756144 1.508027 2.146854 8 H 2.889764 2.683970 3.201069 2.208708 2.539999 9 C 3.579641 3.963284 3.478902 2.525379 3.249296 10 H 3.876743 4.505362 3.675081 2.794241 3.577710 11 H 4.468602 4.682830 4.299557 3.517602 4.162338 12 C 1.508027 2.143281 2.146854 2.542018 2.756144 13 H 2.208708 3.093810 2.539999 2.889764 3.201069 14 C 2.525379 2.651412 3.249296 3.579641 3.478902 15 H 2.794241 2.466752 3.577710 3.876743 3.675081 16 H 3.517602 3.736210 4.162338 4.468602 4.299557 6 7 8 9 10 6 H 0.000000 7 C 2.143281 0.000000 8 H 3.093810 1.091666 0.000000 9 C 2.651412 1.334853 2.098319 0.000000 10 H 2.466752 2.120628 3.081178 1.088941 0.000000 11 H 3.736210 2.122027 2.446589 1.087653 1.848576 12 C 2.772829 3.880742 4.285037 4.871724 4.966287 13 H 2.683970 4.285037 4.903714 5.060208 4.915337 14 C 3.963284 4.871724 5.060208 5.997574 6.199246 15 H 4.505362 4.966287 4.915337 6.199246 6.577384 16 H 4.682830 5.844920 6.097000 6.923761 7.024939 11 12 13 14 15 11 H 0.000000 12 C 5.844920 0.000000 13 H 6.097000 1.091666 0.000000 14 C 6.923761 1.334853 2.098319 0.000000 15 H 7.024939 2.120628 3.081178 1.088941 0.000000 16 H 7.891262 2.122027 2.446589 1.087653 1.848576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551348 0.169117 0.519979 2 1 0 -0.661059 1.257789 0.597533 3 1 0 -0.216901 -0.193468 1.501047 4 6 0 0.551348 -0.169117 -0.519979 5 1 0 0.216901 0.193468 -1.501047 6 1 0 0.661059 -1.257789 -0.597533 7 6 0 1.879457 0.452292 -0.167668 8 1 0 1.898202 1.543762 -0.158838 9 6 0 2.986867 -0.224054 0.145430 10 1 0 3.011690 -1.312708 0.148376 11 1 0 3.914498 0.279345 0.408261 12 6 0 -1.879457 -0.452292 0.167668 13 1 0 -1.898202 -1.543762 0.158838 14 6 0 -2.986867 0.224054 -0.145430 15 1 0 -3.011690 1.312708 -0.148376 16 1 0 -3.914498 -0.279345 -0.408261 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669257 1.3407110 1.3225943 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4157455378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000102 0.000325 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618621 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045579 -0.001729798 -0.002969793 2 1 0.000190709 0.000443678 0.000372492 3 1 -0.000044791 0.000275226 0.000768618 4 6 0.001045579 0.001729798 0.002969793 5 1 0.000044791 -0.000275226 -0.000768618 6 1 -0.000190709 -0.000443678 -0.000372492 7 6 -0.000947895 -0.001802119 -0.000340319 8 1 0.000666141 0.000004033 0.000381479 9 6 -0.000555023 0.000966291 -0.000252801 10 1 -0.000346492 0.000284628 -0.000039061 11 1 -0.000527310 0.000035464 -0.000313741 12 6 0.000947895 0.001802119 0.000340319 13 1 -0.000666141 -0.000004033 -0.000381479 14 6 0.000555023 -0.000966291 0.000252801 15 1 0.000346492 -0.000284628 0.000039061 16 1 0.000527310 -0.000035464 0.000313741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969793 RMS 0.000928324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979143 RMS 0.000582267 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3753D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27328 0.30856 0.31460 Eigenvalues --- 0.34860 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37721 Eigenvalues --- 0.62905 0.67128 RFO step: Lambda=-9.93961498D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00896579 RMS(Int)= 0.00003476 Iteration 2 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 7.42D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R2 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R3 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R4 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R5 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R6 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R7 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R8 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R9 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R10 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R11 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R12 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R13 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R14 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A2 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A3 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A4 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A5 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A6 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A7 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A8 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A11 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A12 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A13 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A14 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A15 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A16 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A17 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A18 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 A19 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A20 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A22 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 D1 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D6 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D7 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D8 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D11 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D12 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D13 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D14 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D15 -2.01329 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D16 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D17 2.01329 0.00010 -0.00021 0.01788 0.01767 2.03096 D18 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D19 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D20 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D21 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D22 0.02234 -0.00008 -0.00006 -0.00316 -0.00321 0.01913 D23 -3.12290 -0.00017 -0.00006 -0.00593 -0.00598 -3.12887 D24 -3.14093 -0.00001 -0.00001 0.00033 0.00032 -3.14061 D25 -0.00299 -0.00010 -0.00001 -0.00243 -0.00245 -0.00543 D26 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D27 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D28 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 D29 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025783 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-5.127722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554035 0.171583 0.514121 2 1 0 -0.662832 1.261569 0.587156 3 1 0 -0.226174 -0.182921 1.501588 4 6 0 0.554035 -0.171583 -0.514121 5 1 0 0.226174 0.182921 -1.501588 6 1 0 0.662832 -1.261569 -0.587156 7 6 0 1.878304 0.450248 -0.161232 8 1 0 1.899034 1.541925 -0.145194 9 6 0 2.988063 -0.223962 0.142696 10 1 0 3.014407 -1.312453 0.138906 11 1 0 3.915189 0.281558 0.401431 12 6 0 -1.878304 -0.450248 0.161232 13 1 0 -1.899034 -1.541925 0.145194 14 6 0 -2.988063 0.223962 -0.142696 15 1 0 -3.014407 1.312453 -0.138906 16 1 0 -3.915189 -0.281558 -0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097834 0.000000 3 H 1.099208 1.764484 0.000000 4 C 1.550117 2.178876 2.161466 0.000000 5 H 2.161466 2.513298 3.059007 1.099208 0.000000 6 H 2.178876 3.082632 2.513298 1.097834 1.764484 7 C 2.539691 2.770505 2.755849 1.504956 2.144190 8 H 2.886188 2.679197 3.194291 2.209353 2.546598 9 C 3.583416 3.966532 3.489927 2.521635 3.239946 10 H 3.882902 4.510942 3.692439 2.789526 3.563931 11 H 4.471998 4.685424 4.310102 3.512966 4.152113 12 C 1.504956 2.142218 2.144190 2.539691 2.755849 13 H 2.209353 3.095659 2.546598 2.886188 3.194291 14 C 2.521635 2.648775 3.239946 3.583416 3.489927 15 H 2.789526 2.461637 3.563931 3.882902 3.692439 16 H 3.512966 3.733145 4.152113 4.471998 4.310102 6 7 8 9 10 6 H 0.000000 7 C 2.142218 0.000000 8 H 3.095659 1.091992 0.000000 9 C 2.648775 1.333602 2.094569 0.000000 10 H 2.461637 2.118472 3.077701 1.088816 0.000000 11 H 3.733145 2.119893 2.439714 1.087225 1.849648 12 C 2.770505 3.876464 4.281464 4.871660 4.968150 13 H 2.679197 4.281464 4.900998 5.061695 4.918800 14 C 3.966532 4.871660 5.061695 5.999680 6.202379 15 H 4.510942 4.968150 4.918800 6.202379 6.581329 16 H 4.685424 5.844467 6.098848 6.924903 7.026664 11 12 13 14 15 11 H 0.000000 12 C 5.844467 0.000000 13 H 6.098848 1.091992 0.000000 14 C 6.924903 1.333602 2.094569 0.000000 15 H 7.026664 2.118472 3.077701 1.088816 0.000000 16 H 7.891547 2.119893 2.439714 1.087225 1.849648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554035 0.171583 0.514121 2 1 0 -0.662832 1.261569 0.587156 3 1 0 -0.226174 -0.182921 1.501588 4 6 0 0.554035 -0.171583 -0.514121 5 1 0 0.226174 0.182921 -1.501588 6 1 0 0.662832 -1.261569 -0.587156 7 6 0 1.878304 0.450248 -0.161232 8 1 0 1.899034 1.541925 -0.145194 9 6 0 2.988063 -0.223962 0.142696 10 1 0 3.014407 -1.312453 0.138906 11 1 0 3.915189 0.281558 0.401431 12 6 0 -1.878304 -0.450248 0.161232 13 1 0 -1.899034 -1.541925 0.145194 14 6 0 -2.988063 0.223962 -0.142696 15 1 0 -3.014407 1.312453 -0.138906 16 1 0 -3.915189 -0.281558 -0.401431 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0099117 1.3408935 1.3220116 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5661749161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000187 0.000082 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686546 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121595 -0.000553698 -0.000958127 2 1 0.000020498 -0.000016093 0.000096422 3 1 -0.000048510 0.000182479 0.000194219 4 6 0.000121595 0.000553698 0.000958127 5 1 0.000048510 -0.000182479 -0.000194219 6 1 -0.000020498 0.000016093 -0.000096422 7 6 -0.000284927 -0.000298557 -0.000182419 8 1 0.000113231 -0.000136215 0.000186699 9 6 0.000273697 0.000061303 -0.000123099 10 1 -0.000070440 0.000192882 0.000052379 11 1 -0.000233265 -0.000049728 -0.000097935 12 6 0.000284927 0.000298557 0.000182419 13 1 -0.000113231 0.000136215 -0.000186699 14 6 -0.000273697 -0.000061303 0.000123099 15 1 0.000070440 -0.000192882 -0.000052379 16 1 0.000233265 0.000049728 0.000097935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958127 RMS 0.000273691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405883 RMS 0.000141867 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= -6.79D-05 DEPred=-5.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.6765D-01 1.8094D-01 Trust test= 1.32D+00 RLast= 6.03D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04992 0.05405 0.09176 0.09292 Eigenvalues --- 0.12813 0.12879 0.15567 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21284 0.21947 Eigenvalues --- 0.22000 0.22033 0.27182 0.31460 0.31865 Eigenvalues --- 0.35056 0.35331 0.35424 0.35482 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62905 0.68150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74090895D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51009 -0.51009 Iteration 1 RMS(Cart)= 0.01156277 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R2 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R3 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R4 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R5 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R6 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R7 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R8 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R9 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R10 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R11 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R12 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R14 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 A1 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A2 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A3 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A4 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A5 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A6 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A7 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A8 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A9 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A11 1.91755 -0.00010 -0.00057 -0.00011 -0.00069 1.91687 A12 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A13 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A14 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A15 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A16 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A17 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A18 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 A19 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A20 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A21 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D6 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D7 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D8 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D11 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D12 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D13 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D14 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D15 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D16 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D17 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D18 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D19 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D20 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D21 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D22 0.01913 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D23 -3.12887 -0.00004 -0.00305 0.00008 -0.00296 -3.13184 D24 -3.14061 -0.00005 0.00016 -0.00212 -0.00196 3.14061 D25 -0.00543 -0.00002 -0.00125 0.00032 -0.00093 -0.00636 D26 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D27 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D28 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 D29 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031696 0.001800 NO RMS Displacement 0.011555 0.001200 NO Predicted change in Energy=-1.682085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557556 0.175178 0.507839 2 1 0 -0.666186 1.265896 0.573619 3 1 0 -0.236768 -0.169621 1.501652 4 6 0 0.557556 -0.175178 -0.507839 5 1 0 0.236768 0.169621 -1.501652 6 1 0 0.666186 -1.265896 -0.573619 7 6 0 1.879916 0.447265 -0.154292 8 1 0 1.899088 1.538713 -0.128421 9 6 0 2.993965 -0.224545 0.138241 10 1 0 3.024019 -1.312608 0.126862 11 1 0 3.919722 0.283354 0.395386 12 6 0 -1.879916 -0.447265 0.154292 13 1 0 -1.899088 -1.538713 0.128421 14 6 0 -2.993965 0.224545 -0.138241 15 1 0 -3.024019 1.312608 -0.126862 16 1 0 -3.919722 -0.283354 -0.395386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098086 0.000000 3 H 1.099753 1.762485 0.000000 4 C 1.548491 2.178024 2.160794 0.000000 5 H 2.160794 2.514735 3.059273 1.099753 0.000000 6 H 2.178024 3.082424 2.514735 1.098086 1.762485 7 C 2.540417 2.771759 2.757362 1.503684 2.142988 8 H 2.880825 2.673560 3.183932 2.209319 2.554111 9 C 3.593004 3.975887 3.507070 2.521100 3.232144 10 H 3.896964 4.523924 3.718762 2.789271 3.552158 11 H 4.479996 4.693369 4.324976 3.511443 4.144375 12 C 1.503684 2.141003 2.142988 2.540417 2.757362 13 H 2.209319 3.095816 2.554111 2.880825 3.183932 14 C 2.521100 2.647586 3.232144 3.593004 3.507070 15 H 2.789271 2.460128 3.552158 3.896964 3.718762 16 H 3.511443 3.731574 4.144375 4.479996 4.324976 6 7 8 9 10 6 H 0.000000 7 C 2.141003 0.000000 8 H 3.095816 1.091923 0.000000 9 C 2.647586 1.333420 2.092593 0.000000 10 H 2.460128 2.117822 3.075820 1.088537 0.000000 11 H 3.731574 2.118921 2.435829 1.086790 1.849725 12 C 2.771759 3.877079 4.278423 4.878993 4.979774 13 H 2.673560 4.278423 4.895167 5.066468 4.928297 14 C 3.975887 4.878993 5.066468 6.011109 6.216852 15 H 4.523924 4.979774 4.928297 6.216852 6.598098 16 H 4.693369 5.850447 6.103258 6.934500 7.039009 11 12 13 14 15 11 H 0.000000 12 C 5.850447 0.000000 13 H 6.103258 1.091923 0.000000 14 C 6.934500 1.333420 2.092593 0.000000 15 H 7.039009 2.117822 3.075820 1.088537 0.000000 16 H 7.899581 2.118921 2.435829 1.086790 1.849725 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557556 0.175178 0.507839 2 1 0 -0.666186 1.265896 0.573619 3 1 0 -0.236768 -0.169621 1.501652 4 6 0 0.557556 -0.175178 -0.507839 5 1 0 0.236768 0.169621 -1.501652 6 1 0 0.666186 -1.265896 -0.573619 7 6 0 1.879916 0.447265 -0.154292 8 1 0 1.899088 1.538713 -0.128421 9 6 0 2.993965 -0.224545 0.138241 10 1 0 3.024019 -1.312608 0.126862 11 1 0 3.919722 0.283354 0.395386 12 6 0 -1.879916 -0.447265 0.154292 13 1 0 -1.899088 -1.538713 0.128421 14 6 0 -2.993965 0.224545 -0.138241 15 1 0 -3.024019 1.312608 -0.126862 16 1 0 -3.919722 -0.283354 -0.395386 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767089 1.3373617 1.3176430 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5455485477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000101 0.000181 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706239 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326058 0.000224196 0.000254808 2 1 -0.000022253 -0.000068160 -0.000079523 3 1 -0.000067006 -0.000000566 -0.000047472 4 6 -0.000326058 -0.000224196 -0.000254808 5 1 0.000067006 0.000000566 0.000047472 6 1 0.000022253 0.000068160 0.000079523 7 6 0.000193811 0.000250367 0.000145884 8 1 -0.000114494 -0.000030418 0.000018767 9 6 0.000032198 -0.000151612 -0.000066436 10 1 0.000048945 0.000003311 0.000031955 11 1 0.000037220 0.000000487 -0.000017144 12 6 -0.000193811 -0.000250367 -0.000145884 13 1 0.000114494 0.000030418 -0.000018767 14 6 -0.000032198 0.000151612 0.000066436 15 1 -0.000048945 -0.000003311 -0.000031955 16 1 -0.000037220 -0.000000487 0.000017144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326058 RMS 0.000130571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230173 RMS 0.000063946 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= -1.97D-05 DEPred=-1.68D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6765D-01 2.2112D-01 Trust test= 1.17D+00 RLast= 7.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05422 0.09194 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16880 0.21795 0.21943 Eigenvalues --- 0.22000 0.22037 0.27212 0.31460 0.33663 Eigenvalues --- 0.35277 0.35331 0.35424 0.35804 0.36369 Eigenvalues --- 0.36526 0.36649 0.36755 0.36806 0.37470 Eigenvalues --- 0.62905 0.69592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94274717D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35660 -0.47941 0.12281 Iteration 1 RMS(Cart)= 0.00600129 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R2 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R3 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R4 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R5 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R8 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R9 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R10 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R11 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A2 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A3 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A4 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A5 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A6 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A7 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A8 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A9 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A10 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A11 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A12 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A13 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A14 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A15 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A16 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A17 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A18 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A19 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A20 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D6 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D7 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D8 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D11 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D12 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D13 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D14 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D15 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D16 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D17 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D18 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D19 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D20 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D21 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D22 0.01514 -0.00003 -0.00103 -0.00113 -0.00216 0.01298 D23 -3.13184 -0.00003 -0.00032 -0.00231 -0.00264 -3.13448 D24 3.14061 0.00000 -0.00074 0.00086 0.00012 3.14073 D25 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D26 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D27 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D28 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 D29 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015846 0.001800 NO RMS Displacement 0.006000 0.001200 NO Predicted change in Energy=-2.401774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558970 0.177536 0.505148 2 1 0 -0.667572 1.268515 0.566105 3 1 0 -0.242025 -0.163214 1.501631 4 6 0 0.558970 -0.177536 -0.505148 5 1 0 0.242025 0.163214 -1.501631 6 1 0 0.667572 -1.268515 -0.566105 7 6 0 1.880644 0.445873 -0.150234 8 1 0 1.897573 1.537226 -0.120036 9 6 0 2.996898 -0.225008 0.136277 10 1 0 3.029409 -1.312920 0.120371 11 1 0 3.922363 0.283926 0.392390 12 6 0 -1.880644 -0.445873 0.150234 13 1 0 -1.897573 -1.537226 0.120036 14 6 0 -2.996898 0.225008 -0.136277 15 1 0 -3.029409 1.312920 -0.120371 16 1 0 -3.922363 -0.283926 -0.392390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098064 0.000000 3 H 1.099792 1.762427 0.000000 4 C 1.548084 2.177855 2.160777 0.000000 5 H 2.160777 2.514874 3.059484 1.099792 0.000000 6 H 2.177855 3.082375 2.514874 1.098064 1.762427 7 C 2.540324 2.771874 2.757783 1.503803 2.142718 8 H 2.876493 2.668888 3.177920 2.209203 2.556864 9 C 3.597541 3.980415 3.515484 2.521343 3.228434 10 H 3.904610 4.531021 3.732557 2.789882 3.546741 11 H 4.484014 4.697563 4.332721 3.511543 4.140866 12 C 1.503803 2.140939 2.142718 2.540324 2.757783 13 H 2.209203 3.095814 2.556864 2.876493 3.177920 14 C 2.521343 2.647264 3.228434 3.597541 3.515484 15 H 2.789882 2.459979 3.546741 3.904610 3.732557 16 H 3.511543 3.731280 4.140866 4.484014 4.332721 6 7 8 9 10 6 H 0.000000 7 C 2.140939 0.000000 8 H 3.095814 1.091902 0.000000 9 C 2.647264 1.333490 2.092769 0.000000 10 H 2.459979 2.118075 3.076066 1.088513 0.000000 11 H 3.731280 2.118793 2.435799 1.086781 1.849669 12 C 2.771874 3.877212 4.275587 4.882559 4.986109 13 H 2.668888 4.275587 4.890094 5.067348 4.932085 14 C 3.980415 4.882559 5.067348 6.016842 6.224746 15 H 4.531021 4.986109 4.932085 6.224746 6.607743 16 H 4.697563 5.853728 6.104295 6.939678 7.046197 11 12 13 14 15 11 H 0.000000 12 C 5.853728 0.000000 13 H 6.104295 1.091902 0.000000 14 C 6.939678 1.333490 2.092769 0.000000 15 H 7.046197 2.118075 3.076066 1.088513 0.000000 16 H 7.904306 2.118793 2.435799 1.086781 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558970 0.177536 0.505148 2 1 0 -0.667572 1.268515 0.566105 3 1 0 -0.242025 -0.163214 1.501631 4 6 0 0.558970 -0.177536 -0.505148 5 1 0 0.242025 0.163214 -1.501631 6 1 0 0.667572 -1.268515 -0.566105 7 6 0 1.880644 0.445873 -0.150234 8 1 0 1.897573 1.537226 -0.120036 9 6 0 2.996898 -0.225008 0.136277 10 1 0 3.029409 -1.312920 0.120371 11 1 0 3.922363 0.283926 0.392390 12 6 0 -1.880644 -0.445873 0.150234 13 1 0 -1.897573 -1.537226 0.120036 14 6 0 -2.996898 0.225008 -0.136277 15 1 0 -3.029409 1.312920 -0.120371 16 1 0 -3.922363 -0.283926 -0.392390 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494261 1.3356558 1.3154599 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5126915187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000084 0.000105 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611709818 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179213 0.000183072 0.000217610 2 1 -0.000015883 -0.000051523 -0.000055731 3 1 -0.000033538 -0.000017251 -0.000053008 4 6 -0.000179213 -0.000183072 -0.000217610 5 1 0.000033538 0.000017251 0.000053008 6 1 0.000015883 0.000051523 0.000055731 7 6 0.000224434 0.000128848 0.000049236 8 1 -0.000080571 -0.000015038 0.000009788 9 6 -0.000029451 -0.000045234 -0.000062165 10 1 0.000024300 -0.000003412 0.000021690 11 1 0.000041288 -0.000005728 0.000026455 12 6 -0.000224434 -0.000128848 -0.000049236 13 1 0.000080571 0.000015038 -0.000009788 14 6 0.000029451 0.000045234 0.000062165 15 1 -0.000024300 0.000003412 -0.000021690 16 1 -0.000041288 0.000005728 -0.000026455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224434 RMS 0.000093481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193301 RMS 0.000045640 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= -3.58D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6765D-01 1.1255D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05319 0.05392 0.09197 0.09337 Eigenvalues --- 0.12843 0.12903 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16144 0.21761 0.21943 Eigenvalues --- 0.22000 0.22063 0.27541 0.31460 0.32430 Eigenvalues --- 0.35102 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36417 0.36649 0.36706 0.36806 0.37783 Eigenvalues --- 0.62905 0.68537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15463159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48428 -0.43196 -0.16025 0.10793 Iteration 1 RMS(Cart)= 0.00293305 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 4.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R3 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R4 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R5 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R8 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R10 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R11 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A2 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A3 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A4 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A5 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A6 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A7 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A8 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A9 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A10 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A11 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A12 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A13 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A14 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A15 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A16 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A17 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A18 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A19 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A20 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A21 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D6 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D7 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D8 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D11 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D12 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D13 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D14 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D15 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D16 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D17 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D18 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D19 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D20 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D21 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D22 0.01298 -0.00001 -0.00091 0.00017 -0.00073 0.01225 D23 -3.13448 0.00002 -0.00079 0.00098 0.00019 -3.13428 D24 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 D25 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D26 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D27 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D28 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 D29 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-7.172928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559543 0.178873 0.504100 2 1 0 -0.668160 1.269908 0.562278 3 1 0 -0.244290 -0.160072 1.501649 4 6 0 0.559543 -0.178873 -0.504100 5 1 0 0.244290 0.160072 -1.501649 6 1 0 0.668160 -1.269908 -0.562278 7 6 0 1.881231 0.445212 -0.148773 8 1 0 1.896375 1.536483 -0.115940 9 6 0 2.998477 -0.225208 0.135002 10 1 0 3.032167 -1.313045 0.117043 11 1 0 3.923679 0.284031 0.391712 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896375 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 15 1 0 -3.032167 1.313045 -0.117043 16 1 0 -3.923679 -0.284031 -0.391712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.548161 2.177930 2.160909 0.000000 5 H 2.160909 2.514775 3.059575 1.099715 0.000000 6 H 2.177930 3.082375 2.514775 1.097971 1.762648 7 C 2.540582 2.772203 2.758278 1.504194 2.142698 8 H 2.873863 2.666061 3.174483 2.209125 2.558141 9 C 3.599864 3.982733 3.519589 2.521705 3.226858 10 H 3.908454 4.534567 3.739205 2.790347 3.544362 11 H 4.485863 4.699578 4.336029 3.512004 4.139818 12 C 1.504194 2.141066 2.142698 2.540582 2.758278 13 H 2.209125 3.095733 2.558141 2.873863 3.174483 14 C 2.521705 2.647258 3.226858 3.599864 3.519589 15 H 2.790347 2.460055 3.544362 3.908454 3.739205 16 H 3.512004 3.731384 4.139818 4.485863 4.336029 6 7 8 9 10 6 H 0.000000 7 C 2.141066 0.000000 8 H 3.095733 1.091869 0.000000 9 C 2.647258 1.333503 2.093121 0.000000 10 H 2.460055 2.118202 3.076380 1.088507 0.000000 11 H 3.731384 2.118891 2.436454 1.086841 1.849564 12 C 2.772203 3.877823 4.274050 4.884685 4.989551 13 H 2.666061 4.274050 4.886906 5.067483 4.933605 14 C 3.982733 4.884685 5.067483 6.019904 6.228838 15 H 4.534567 4.989551 4.933605 6.228838 6.612662 16 H 4.699578 5.855578 6.104372 6.942416 7.049929 11 12 13 14 15 11 H 0.000000 12 C 5.855578 0.000000 13 H 6.104372 1.091869 0.000000 14 C 6.942416 1.333503 2.093121 0.000000 15 H 7.049929 2.118202 3.076380 1.088507 0.000000 16 H 7.906800 2.118891 2.436454 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559543 0.178873 0.504100 2 1 0 -0.668160 1.269908 0.562278 3 1 0 -0.244290 -0.160072 1.501649 4 6 0 0.559543 -0.178873 -0.504100 5 1 0 0.244290 0.160072 -1.501649 6 1 0 0.668160 -1.269908 -0.562278 7 6 0 1.881231 0.445212 -0.148773 8 1 0 1.896375 1.536483 -0.115940 9 6 0 2.998477 -0.225208 0.135002 10 1 0 3.032167 -1.313045 0.117043 11 1 0 3.923679 0.284031 0.391712 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896375 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 15 1 0 -3.032167 1.313045 -0.117043 16 1 0 -3.923679 -0.284031 -0.391712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4827644056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000007 0.000053 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710627 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012980 0.000013178 0.000033830 2 1 -0.000002202 -0.000005267 -0.000006171 3 1 0.000006835 0.000000082 -0.000002605 4 6 -0.000012980 -0.000013178 -0.000033830 5 1 -0.000006835 -0.000000082 0.000002605 6 1 0.000002202 0.000005267 0.000006171 7 6 0.000019381 -0.000005686 0.000029624 8 1 -0.000008186 0.000002977 -0.000010370 9 6 -0.000013953 0.000014689 0.000008774 10 1 0.000002801 -0.000004247 -0.000004872 11 1 0.000008520 -0.000006089 -0.000004424 12 6 -0.000019381 0.000005686 -0.000029624 13 1 0.000008186 -0.000002977 0.000010370 14 6 0.000013953 -0.000014689 -0.000008774 15 1 -0.000002801 0.000004247 0.000004872 16 1 -0.000008520 0.000006089 0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033830 RMS 0.000012493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014748 RMS 0.000006215 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= -8.08D-07 DEPred=-7.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03141 0.03198 0.03198 0.03344 0.04028 Eigenvalues --- 0.04033 0.04847 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14613 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21604 0.21944 Eigenvalues --- 0.22000 0.22049 0.27280 0.30132 0.31460 Eigenvalues --- 0.35054 0.35331 0.35415 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37858 Eigenvalues --- 0.62905 0.68106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.09358507D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90118 0.19915 -0.13207 0.02791 0.00384 Iteration 1 RMS(Cart)= 0.00008069 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.16D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R2 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R3 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R10 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R11 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A2 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A3 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A4 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A5 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A6 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A7 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A9 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A12 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A13 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A14 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A15 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A16 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A17 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A18 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A19 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A20 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D6 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D7 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D8 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D11 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D12 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D13 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D14 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D15 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D16 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D17 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D18 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D19 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D20 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D21 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D22 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D23 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D24 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D25 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D26 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D27 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D28 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.502726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7472 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.197 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7727 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6708 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.197 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6708 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6521 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7727 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7472 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7191 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.2997 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9768 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.659 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8653 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4752 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.7191 -DE/DX = 0.0 ! ! A20 A(1,12,14) 125.2997 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0654 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4837 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0654 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4509 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.4509 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -57.4837 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -176.9343 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 3.8402 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -60.0245 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 120.75 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 60.6259 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -118.5996 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6259 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 118.5996 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 60.0245 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -120.75 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 176.9343 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -3.8402 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 0.7016 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.5813 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.904 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.3789 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -0.7016 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 179.5813 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.904 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559543 0.178873 0.504100 2 1 0 -0.668160 1.269908 0.562278 3 1 0 -0.244290 -0.160072 1.501649 4 6 0 0.559543 -0.178873 -0.504100 5 1 0 0.244290 0.160072 -1.501649 6 1 0 0.668160 -1.269908 -0.562278 7 6 0 1.881231 0.445212 -0.148773 8 1 0 1.896375 1.536483 -0.115940 9 6 0 2.998477 -0.225208 0.135002 10 1 0 3.032167 -1.313045 0.117043 11 1 0 3.923679 0.284031 0.391712 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896375 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 15 1 0 -3.032167 1.313045 -0.117043 16 1 0 -3.923679 -0.284031 -0.391712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.548161 2.177930 2.160909 0.000000 5 H 2.160909 2.514775 3.059575 1.099715 0.000000 6 H 2.177930 3.082375 2.514775 1.097971 1.762648 7 C 2.540582 2.772203 2.758278 1.504194 2.142698 8 H 2.873863 2.666061 3.174483 2.209125 2.558141 9 C 3.599864 3.982733 3.519589 2.521705 3.226858 10 H 3.908454 4.534567 3.739205 2.790347 3.544362 11 H 4.485863 4.699578 4.336029 3.512004 4.139818 12 C 1.504194 2.141066 2.142698 2.540582 2.758278 13 H 2.209125 3.095733 2.558141 2.873863 3.174483 14 C 2.521705 2.647258 3.226858 3.599864 3.519589 15 H 2.790347 2.460055 3.544362 3.908454 3.739205 16 H 3.512004 3.731384 4.139818 4.485863 4.336029 6 7 8 9 10 6 H 0.000000 7 C 2.141066 0.000000 8 H 3.095733 1.091869 0.000000 9 C 2.647258 1.333503 2.093121 0.000000 10 H 2.460055 2.118202 3.076380 1.088507 0.000000 11 H 3.731384 2.118891 2.436454 1.086841 1.849564 12 C 2.772203 3.877823 4.274050 4.884685 4.989551 13 H 2.666061 4.274050 4.886906 5.067483 4.933605 14 C 3.982733 4.884685 5.067483 6.019904 6.228838 15 H 4.534567 4.989551 4.933605 6.228838 6.612662 16 H 4.699578 5.855578 6.104372 6.942416 7.049929 11 12 13 14 15 11 H 0.000000 12 C 5.855578 0.000000 13 H 6.104372 1.091869 0.000000 14 C 6.942416 1.333503 2.093121 0.000000 15 H 7.049929 2.118202 3.076380 1.088507 0.000000 16 H 7.906800 2.118891 2.436454 1.086841 1.849564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559543 0.178873 0.504100 2 1 0 -0.668160 1.269908 0.562278 3 1 0 -0.244290 -0.160072 1.501649 4 6 0 0.559543 -0.178873 -0.504100 5 1 0 0.244290 0.160072 -1.501649 6 1 0 0.668160 -1.269908 -0.562278 7 6 0 1.881231 0.445212 -0.148773 8 1 0 1.896375 1.536483 -0.115940 9 6 0 2.998477 -0.225208 0.135002 10 1 0 3.032167 -1.313045 0.117043 11 1 0 3.923679 0.284031 0.391712 12 6 0 -1.881231 -0.445212 0.148773 13 1 0 -1.896375 -1.536483 0.115940 14 6 0 -2.998477 0.225208 -0.135002 15 1 0 -3.032167 1.313045 -0.117043 16 1 0 -3.923679 -0.284031 -0.391712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792277 1.3346641 1.3142554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054554 0.367800 0.363115 0.351914 -0.043985 -0.038444 2 H 0.367800 0.597679 -0.035500 -0.038444 -0.004588 0.005349 3 H 0.363115 -0.035500 0.596246 -0.043985 0.006297 -0.004588 4 C 0.351914 -0.038444 -0.043985 5.054554 0.363115 0.367800 5 H -0.043985 -0.004588 0.006297 0.363115 0.596246 -0.035500 6 H -0.038444 0.005349 -0.004588 0.367800 -0.035500 0.597679 7 C -0.041024 -0.002063 0.000499 0.388351 -0.032401 -0.037931 8 H -0.002109 0.004043 -0.000168 -0.056905 -0.001955 0.005400 9 C -0.001591 0.000083 0.001649 -0.032352 0.000816 -0.006769 10 H 0.000191 0.000020 0.000066 -0.012404 0.000154 0.007085 11 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 12 C 0.388351 -0.037931 -0.032401 -0.041024 0.000499 -0.002063 13 H -0.056905 0.005400 -0.001955 -0.002109 -0.000168 0.004043 14 C -0.032352 -0.006769 0.000816 -0.001591 0.001649 0.000083 15 H -0.012404 0.007085 0.000154 0.000191 0.000066 0.000020 16 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C -0.041024 -0.002109 -0.001591 0.000191 -0.000103 0.388351 2 H -0.002063 0.004043 0.000083 0.000020 0.000005 -0.037931 3 H 0.000499 -0.000168 0.001649 0.000066 -0.000051 -0.032401 4 C 0.388351 -0.056905 -0.032352 -0.012404 0.004904 -0.041024 5 H -0.032401 -0.001955 0.000816 0.000154 -0.000207 0.000499 6 H -0.037931 0.005400 -0.006769 0.007085 0.000054 -0.002063 7 C 4.770338 0.367101 0.685002 -0.035267 -0.024692 0.003959 8 H 0.367101 0.610171 -0.047491 0.006120 -0.008205 0.000030 9 C 0.685002 -0.047491 5.007053 0.368719 0.365374 -0.000045 10 H -0.035267 0.006120 0.368719 0.574893 -0.043779 -0.000008 11 H -0.024692 -0.008205 0.365374 -0.043779 0.568448 0.000002 12 C 0.003959 0.000030 -0.000045 -0.000008 0.000002 4.770338 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367101 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.685002 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035267 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 13 14 15 16 1 C -0.056905 -0.032352 -0.012404 0.004904 2 H 0.005400 -0.006769 0.007085 0.000054 3 H -0.001955 0.000816 0.000154 -0.000207 4 C -0.002109 -0.001591 0.000191 -0.000103 5 H -0.000168 0.001649 0.000066 -0.000051 6 H 0.004043 0.000083 0.000020 0.000005 7 C 0.000030 -0.000045 -0.000008 0.000002 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367101 0.685002 -0.035267 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007053 0.368719 0.365374 15 H 0.006120 0.368719 0.574893 -0.043779 16 H -0.008205 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.301914 2 H 0.137778 3 H 0.150014 4 C -0.301914 5 H 0.150014 6 H 0.137778 7 C -0.041852 8 H 0.123961 9 C -0.340448 10 H 0.134210 11 H 0.138250 12 C -0.041852 13 H 0.123961 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C -0.014122 7 C 0.082109 9 C -0.067987 12 C 0.082109 14 C -0.067987 Electronic spatial extent (au): = 926.3294 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= -38.3815 YY= -35.7642 ZZ= -40.5724 XY= 0.0852 XZ= 1.1489 YZ= -0.1016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4752 ZZ= -2.3330 XY= 0.0852 XZ= 1.1489 YZ= -0.1016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4854 YYYY= -100.1659 ZZZZ= -84.1703 XXXY= 8.2093 XXXZ= 27.8928 YYYX= 0.5444 YYYZ= -0.9708 ZZZX= -0.2431 ZZZY= -2.0619 XXYY= -187.2942 XXZZ= -215.8122 YYZZ= -33.3347 XXYZ= 1.7387 YYXZ= 0.3391 ZZXY= 0.8992 N-N= 2.114827644056D+02 E-N=-9.649320730738D+02 KE= 2.322230576736D+02 Symmetry AG KE= 1.176806071151D+02 Symmetry AU KE= 1.145424505584D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H10|AM6913|07-De c-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.5595428986,0.1788726838,0.5040998159 |H,-0.6681595995,1.2699077179,0.562277568|H,-0.2442895765,-0.160072054 4,1.5016491175|C,0.5595428955,-0.1788726864,-0.5040998164|H,0.24428957 35,0.1600720517,-1.5016491179|H,0.6681595965,-1.2699077205,-0.56227756 84|C,1.8812309374,0.4452123857,-0.1487727563|H,1.8963754544,1.53648292 44,-0.1159398401|C,2.9984772564,-0.2252078432,0.1350015226|H,3.0321674 299,-1.3130449434,0.1170429595|H,3.9236792442,0.2840307133,0.391712495 6|C,-1.8812309404,-0.4452123883,0.1487727559|H,-1.8963754574,-1.536482 927,0.1159398396|C,-2.9984772594,0.2252078406,-0.135001523|H,-3.032167 4329,1.3130449408,-0.1170429599|H,-3.9236792472,-0.2840307159,-0.39171 24961||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.590e -009|RMSF=1.249e-005|Dipole=0.,0.,0.|Quadrupole=-0.105689,1.8402536,-1 .7345645,0.0633409,0.8541624,-0.0755149|PG=CI [X(C6H10)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:55:49 2015.