Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2128. 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 24-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_dft_opt.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- JS_anti_react_dft_OPT --------------------- 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 0.64951 1.24674 -0.60256 H 0.21005 -0.19759 -1.49283 C 1.8702 -0.45418 -0.16909 H 1.89026 -1.53091 -0.16536 C -1.8702 0.45418 0.16909 H -1.89026 1.53091 0.16536 C -2.95624 -0.21895 -0.14653 C 2.95624 0.21895 0.14653 H -2.97488 -1.29341 -0.15382 H -3.87296 0.27455 -0.40775 H 3.87296 -0.27455 0.40775 H 2.97488 1.29341 0.15382 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(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0856 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,12) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,13) 1.0746 estimate D2E/DX2 ! ! R13 R(11,14) 1.0734 estimate D2E/DX2 ! ! R14 R(12,15) 1.0734 estimate D2E/DX2 ! ! R15 R(12,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7151 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4122 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9611 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3445 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9726 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7151 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9611 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9726 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5065 estimate D2E/DX2 ! ! A14 A(4,7,12) 124.8058 estimate D2E/DX2 ! ! A15 A(8,7,12) 119.6796 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5065 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6796 estimate D2E/DX2 ! ! A19 A(9,11,13) 121.8228 estimate D2E/DX2 ! ! A20 A(9,11,14) 121.8675 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3095 estimate D2E/DX2 ! ! A22 A(7,12,15) 121.8675 estimate D2E/DX2 ! ! A23 A(7,12,16) 121.8228 estimate D2E/DX2 ! ! A24 A(15,12,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 62.8227 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -58.2398 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -62.8227 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 58.9374 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 58.2398 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -58.9374 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 174.2692 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -6.7722 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 55.8156 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -125.2258 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -64.2899 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 114.6687 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 64.2899 estimate D2E/DX2 ! ! D17 D(1,4,7,12) -114.6687 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -174.2692 estimate D2E/DX2 ! ! D19 D(5,4,7,12) 6.7722 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -55.8156 estimate D2E/DX2 ! ! D21 D(6,4,7,12) 125.2258 estimate D2E/DX2 ! ! D22 D(4,7,12,15) 179.1081 estimate D2E/DX2 ! ! D23 D(4,7,12,16) -1.0921 estimate D2E/DX2 ! ! D24 D(8,7,12,15) 0.1899 estimate D2E/DX2 ! ! D25 D(8,7,12,16) 179.9897 estimate D2E/DX2 ! ! D26 D(1,9,11,13) 1.0921 estimate D2E/DX2 ! ! D27 D(1,9,11,14) -179.1081 estimate D2E/DX2 ! ! D28 D(10,9,11,13) -179.9897 estimate D2E/DX2 ! ! D29 D(10,9,11,14) -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 0.649511 1.246742 -0.602559 6 1 0 0.210047 -0.197587 -1.492832 7 6 0 1.870201 -0.454176 -0.169087 8 1 0 1.890260 -1.530907 -0.165356 9 6 0 -1.870201 0.454176 0.169087 10 1 0 -1.890260 1.530907 0.165356 11 6 0 -2.956243 -0.218949 -0.146530 12 6 0 2.956243 0.218949 0.146530 13 1 0 -2.974882 -1.293409 -0.153823 14 1 0 -3.872959 0.274552 -0.407748 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084770 0.000000 3 H 1.085559 1.752656 0.000000 4 C 1.552751 2.169656 2.156501 0.000000 5 H 2.169656 3.058959 2.496043 1.084770 0.000000 6 H 2.156501 2.496043 3.040860 1.085559 1.752656 7 C 2.528584 2.751826 2.741205 1.508912 2.138014 8 H 2.873615 2.668498 3.185682 2.199105 3.073425 9 C 1.508912 2.138014 2.138750 2.528584 2.751826 10 H 2.199105 3.073425 2.522509 2.873615 2.668498 11 C 2.505221 2.634104 3.225307 3.542168 3.918887 12 C 3.542168 3.918887 3.440695 2.505221 2.634104 13 H 2.763419 2.445740 3.546668 3.829101 4.448591 14 H 3.486362 3.704818 4.127354 4.419694 4.629886 15 H 4.419694 4.629886 4.251031 3.486362 3.704818 16 H 3.829101 4.448591 3.624575 2.763419 2.445740 6 7 8 9 10 6 H 0.000000 7 C 2.138750 0.000000 8 H 2.522509 1.076924 0.000000 9 C 2.741205 3.863945 4.265381 0.000000 10 H 3.185682 4.265381 4.876106 1.076924 0.000000 11 C 3.440695 4.832226 5.020974 1.316130 2.072580 12 C 3.225307 1.316130 2.072580 4.832226 5.020974 13 H 3.624575 4.917253 4.870949 2.092521 3.042210 14 H 4.251031 5.794126 6.044265 2.091900 2.416190 15 H 4.127354 2.091900 2.416190 5.794126 6.044265 16 H 3.546668 2.092521 3.042210 4.917253 4.870949 11 12 13 14 15 11 C 0.000000 12 C 5.935919 0.000000 13 H 1.074646 6.128270 0.000000 14 H 1.073381 6.851885 1.824698 0.000000 15 H 6.851885 1.073381 6.945960 7.808060 0.000000 16 H 6.128270 1.074646 6.495073 6.945960 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 0.649511 1.246742 -0.602559 6 1 0 0.210047 -0.197587 -1.492832 7 6 0 1.870201 -0.454176 -0.169087 8 1 0 1.890260 -1.530907 -0.165356 9 6 0 -1.870201 0.454176 0.169087 10 1 0 -1.890260 1.530907 0.165356 11 6 0 -2.956243 -0.218949 -0.146530 12 6 0 2.956243 0.218949 0.146530 13 1 0 -2.974882 -1.293409 -0.153823 14 1 0 -3.872959 0.274552 -0.407748 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974882 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639165 1.3466839 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 213.0976885192 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -234.609546953 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -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 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 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 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051629 0.369321 0.364679 0.355126 -0.038300 -0.043136 2 H 0.369321 0.594867 -0.035778 -0.038300 0.005537 -0.004714 3 H 0.364679 -0.035778 0.592129 -0.043136 -0.004714 0.006384 4 C 0.355126 -0.038300 -0.043136 5.051629 0.369321 0.364679 5 H -0.038300 0.005537 -0.004714 0.369321 0.594867 -0.035778 6 H -0.043136 -0.004714 0.006384 0.364679 -0.035778 0.592129 7 C -0.043179 -0.002162 0.000363 0.389218 -0.037343 -0.031323 8 H -0.001888 0.003953 -0.000183 -0.057386 0.005550 -0.002378 9 C 0.389218 -0.037343 -0.031323 -0.043179 -0.002162 0.000363 10 H -0.057386 0.005550 -0.002378 -0.001888 0.003953 -0.000183 11 C -0.032575 -0.007222 0.001487 -0.002432 0.000078 0.002029 12 C -0.002432 0.000078 0.002029 -0.032575 -0.007222 0.001487 13 H -0.013615 0.007242 0.000174 0.000234 0.000025 0.000101 14 H 0.005339 0.000047 -0.000224 -0.000113 0.000005 -0.000066 15 H -0.000113 0.000005 -0.000066 0.005339 0.000047 -0.000224 16 H 0.000234 0.000025 0.000101 -0.013615 0.007242 0.000174 7 8 9 10 11 12 1 C -0.043179 -0.001888 0.389218 -0.057386 -0.032575 -0.002432 2 H -0.002162 0.003953 -0.037343 0.005550 -0.007222 0.000078 3 H 0.000363 -0.000183 -0.031323 -0.002378 0.001487 0.002029 4 C 0.389218 -0.057386 -0.043179 -0.001888 -0.002432 -0.032575 5 H -0.037343 0.005550 -0.002162 0.003953 0.000078 -0.007222 6 H -0.031323 -0.002378 0.000363 -0.000183 0.002029 0.001487 7 C 4.758323 0.368938 0.004245 0.000007 -0.000024 0.696107 8 H 0.368938 0.610586 0.000007 0.000006 0.000001 -0.049094 9 C 0.004245 0.000007 4.758323 0.368938 0.696107 -0.000024 10 H 0.000007 0.000006 0.368938 0.610586 -0.049094 0.000001 11 C -0.000024 0.000001 0.696107 -0.049094 4.993751 -0.000002 12 C 0.696107 -0.049094 -0.000024 0.000001 -0.000002 4.993751 13 H -0.000013 0.000000 -0.035490 0.006652 0.370517 0.000000 14 H 0.000002 0.000000 -0.024943 -0.008986 0.366701 0.000000 15 H -0.024943 -0.008986 0.000002 0.000000 0.000000 0.366701 16 H -0.035490 0.006652 -0.000013 0.000000 0.000000 0.370517 13 14 15 16 1 C -0.013615 0.005339 -0.000113 0.000234 2 H 0.007242 0.000047 0.000005 0.000025 3 H 0.000174 -0.000224 -0.000066 0.000101 4 C 0.000234 -0.000113 0.005339 -0.013615 5 H 0.000025 0.000005 0.000047 0.007242 6 H 0.000101 -0.000066 -0.000224 0.000174 7 C -0.000013 0.000002 -0.024943 -0.035490 8 H 0.000000 0.000000 -0.008986 0.006652 9 C -0.035490 -0.024943 0.000002 -0.000013 10 H 0.006652 -0.008986 0.000000 0.000000 11 C 0.370517 0.366701 0.000000 0.000000 12 C 0.000000 0.000000 0.366701 0.370517 13 H 0.575951 -0.045748 0.000000 0.000000 14 H -0.045748 0.570552 0.000000 0.000000 15 H 0.000000 0.000000 0.570552 -0.045748 16 H 0.000000 0.000000 -0.045748 0.575951 Mulliken charges: 1 1 C -0.302923 2 H 0.138893 3 H 0.150457 4 C -0.302923 5 H 0.138893 6 H 0.150457 7 C -0.042728 8 H 0.124223 9 C -0.042728 10 H 0.124223 11 C -0.339323 12 C -0.339323 13 H 0.133969 14 H 0.137432 15 H 0.137432 16 H 0.133969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013573 4 C -0.013573 7 C 0.081495 9 C 0.081495 11 C -0.067922 12 C -0.067922 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= 1.2060 YZ= 0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3023 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= 1.2060 YZ= 0.2611 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= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2959 XXXZ= 27.8050 YYYX= 0.9406 YYYZ= 0.2305 ZZZX= -0.1012 ZZZY= 1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= -1.1649 YYXZ= 0.2583 ZZXY= -0.1613 N-N= 2.130976885192D+02 E-N=-9.683960509671D+02 KE= 2.325014260411D+02 Symmetry AG KE= 1.178149137360D+02 Symmetry AU KE= 1.146865123051D+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 -0.003641991 0.008506695 -0.012490154 2 1 -0.000975667 -0.008108355 0.001376123 3 1 0.002843627 0.002113252 0.007755206 4 6 0.003641991 -0.008506695 0.012490154 5 1 0.000975667 0.008108355 -0.001376123 6 1 -0.002843627 -0.002113252 -0.007755206 7 6 -0.019035882 0.001573552 -0.007180378 8 1 0.000419729 -0.010247949 0.000314333 9 6 0.019035882 -0.001573552 0.007180378 10 1 -0.000419729 0.010247949 -0.000314333 11 6 -0.010378900 -0.004743387 -0.002938151 12 6 0.010378900 0.004743387 0.002938151 13 1 -0.000128120 -0.010017096 0.000021934 14 1 -0.008663308 0.004420264 -0.002541572 15 1 0.008663308 -0.004420264 0.002541572 16 1 0.000128120 0.010017096 -0.000021934 ------------------------------------------------------------------- Cartesian Forces: Max 0.019035882 RMS 0.007202073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022417647 RMS 0.005336372 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=-4.27046970D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358244 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 2.23D-09 for atom 5. 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 0.00849 0.00000 0.02373 0.02373 2.07514 R3 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R6 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R8 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R9 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R10 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R11 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R12 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R13 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A2 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A3 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A4 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A5 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A6 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A7 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A8 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A9 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A10 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A11 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A12 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A13 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A14 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A15 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A16 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A17 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A18 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A19 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A20 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A21 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09646 0.00083 0.00000 0.01310 0.01311 1.10957 D3 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D4 -1.09646 -0.00083 0.00000 -0.01310 -0.01311 -1.10957 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D7 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D8 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D11 -0.11820 -0.00060 0.00000 0.00065 0.00065 -0.11754 D12 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D13 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D14 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D15 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D16 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D17 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D18 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D19 0.11820 0.00060 0.00000 -0.00065 -0.00065 0.11754 D20 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D21 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D22 3.12603 -0.00010 0.00000 -0.00335 -0.00335 3.12267 D23 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D24 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 D25 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 D26 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D27 -3.12603 0.00010 0.00000 0.00335 0.00335 -3.12267 D28 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D29 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 Item Value Threshold Converged? Maximum Force 0.022418 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551266 -0.168976 0.520069 2 1 0 -0.661034 -1.257639 0.597674 3 1 0 -0.216486 0.193708 1.501010 4 6 0 0.551266 0.168976 -0.520069 5 1 0 0.661034 1.257639 -0.597674 6 1 0 0.216486 -0.193708 -1.501010 7 6 0 1.879408 -0.452447 -0.167890 8 1 0 1.898223 -1.543923 -0.159064 9 6 0 -1.879408 0.452447 0.167890 10 1 0 -1.898223 1.543923 0.159064 11 6 0 -2.986686 -0.224018 -0.145455 12 6 0 2.986686 0.224018 0.145455 13 1 0 -3.011224 -1.312680 -0.148680 14 1 0 -3.914378 0.279236 -0.408398 15 1 0 3.914378 -0.279236 0.408398 16 1 0 3.011224 1.312680 0.148680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096931 0.000000 3 H 1.098118 1.766366 0.000000 4 C 1.552956 2.180424 2.162132 0.000000 5 H 2.180424 3.082750 2.511268 1.096931 0.000000 6 H 2.162132 2.511268 3.057726 1.098118 1.766366 7 C 2.542010 2.772772 2.755996 1.508032 2.143255 8 H 2.889930 2.684102 3.201125 2.208765 3.093827 9 C 1.508032 2.143255 2.146966 2.542010 2.772772 10 H 2.208765 3.093827 2.540106 2.889930 2.684102 11 C 2.525317 2.651277 3.249515 3.579369 3.963038 12 C 3.579369 3.963038 3.478327 2.525317 2.651277 13 H 2.794044 2.466468 3.577883 3.876154 4.504844 14 H 3.517594 3.736096 4.162638 4.468400 4.682680 15 H 4.468400 4.682680 4.299014 3.517594 3.736096 16 H 3.876154 4.504844 3.674100 2.794044 2.466468 6 7 8 9 10 6 H 0.000000 7 C 2.146966 0.000000 8 H 2.540106 1.091674 0.000000 9 C 2.755996 3.880757 4.285194 0.000000 10 H 3.201125 4.285194 4.903978 1.091674 0.000000 11 C 3.478327 4.871504 5.060106 1.334861 2.098357 12 C 3.249515 1.334861 2.098357 4.871504 5.060106 13 H 3.674100 4.965748 4.914901 2.120589 3.081179 14 H 4.299014 5.844755 6.096918 2.122077 2.446697 15 H 4.162638 2.122077 2.446697 5.844755 6.096918 16 H 3.577883 2.120589 3.081179 4.965748 4.914901 11 12 13 14 15 11 C 0.000000 12 C 5.997211 0.000000 13 H 1.088943 6.198619 0.000000 14 H 1.087665 6.923474 1.848604 0.000000 15 H 6.923474 1.087665 7.024408 7.891037 0.000000 16 H 6.198619 1.088943 6.576536 7.024408 1.848604 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 -0.551266 -0.168976 0.520069 2 1 0 -0.661034 -1.257639 0.597674 3 1 0 -0.216486 0.193708 1.501010 4 6 0 0.551266 0.168976 -0.520069 5 1 0 0.661034 1.257639 -0.597674 6 1 0 0.216486 -0.193708 -1.501010 7 6 0 1.879408 -0.452447 -0.167890 8 1 0 1.898223 -1.543923 -0.159064 9 6 0 -1.879408 0.452447 0.167890 10 1 0 -1.898223 1.543923 0.159064 11 6 0 -2.986686 -0.224018 -0.145455 12 6 0 2.986686 0.224018 0.145455 13 1 0 -3.011224 -1.312680 -0.148680 14 1 0 -3.914378 0.279236 -0.408398 15 1 0 3.914378 -0.279236 0.408398 16 1 0 3.011224 1.312680 0.148680 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635592 1.3408389 1.3227249 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 211.4188902095 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_dft_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000093 -0.000315 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.611612478 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.001053599 0.001717846 -0.002956358 2 1 0.000188487 -0.000443023 0.000374515 3 1 -0.000041358 -0.000276914 0.000764874 4 6 0.001053599 -0.001717846 0.002956358 5 1 -0.000188487 0.000443023 -0.000374515 6 1 0.000041358 0.000276914 -0.000764874 7 6 -0.000956222 0.001787365 -0.000346674 8 1 0.000668415 0.000003627 0.000371688 9 6 0.000956222 -0.001787365 0.000346674 10 1 -0.000668415 -0.000003627 -0.000371688 11 6 0.000548856 0.000959943 0.000245133 12 6 -0.000548856 -0.000959943 -0.000245133 13 1 0.000348283 0.000287435 0.000044746 14 1 0.000530945 0.000032485 0.000320309 15 1 -0.000530945 -0.000032485 -0.000320309 16 1 -0.000348283 -0.000287435 -0.000044746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956358 RMS 0.000924776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974971 RMS 0.000581614 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= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3639D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-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 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79903345D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874304 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R2 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R3 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R8 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R9 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R10 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R11 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R12 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R13 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A2 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A3 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A4 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A5 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A8 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A12 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A13 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A14 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A15 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A16 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A17 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A18 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A19 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A20 2.12913 -0.00018 -0.00004 -0.00105 -0.00110 2.12804 A21 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00110 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D3 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D4 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D7 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D8 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D11 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D12 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D13 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D14 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D15 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D16 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D17 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D18 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D19 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D20 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D21 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D22 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D23 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D24 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 D25 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D26 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D27 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D28 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D29 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553898 -0.171349 0.514322 2 1 0 -0.662808 -1.261303 0.587590 3 1 0 -0.225566 0.183401 1.501559 4 6 0 0.553898 0.171349 -0.514322 5 1 0 0.662808 1.261303 -0.587590 6 1 0 0.225566 -0.183401 -1.501559 7 6 0 1.878208 -0.450488 -0.161600 8 1 0 1.899099 -1.542160 -0.145766 9 6 0 -1.878208 0.450488 0.161600 10 1 0 -1.899099 1.542160 0.145766 11 6 0 -2.987730 -0.223907 -0.142818 12 6 0 2.987730 0.223907 0.142818 13 1 0 -3.013660 -1.312404 -0.139450 14 1 0 -3.914947 0.281394 -0.401664 15 1 0 3.914947 -0.281394 0.401664 16 1 0 3.013660 1.312404 0.139450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097829 0.000000 3 H 1.099221 1.764565 0.000000 4 C 1.550085 2.178779 2.161362 0.000000 5 H 2.178779 3.082507 2.513091 1.097829 0.000000 6 H 2.161362 2.513091 3.058886 1.099221 1.764565 7 C 2.539671 2.770463 2.755680 1.504955 2.142171 8 H 2.886526 2.679563 3.194595 2.209415 3.095647 9 C 1.504955 2.142171 2.144307 2.539671 2.770463 10 H 2.209415 3.095647 2.546589 2.886526 2.679563 11 C 2.521533 2.648575 3.240282 3.582928 3.966118 12 C 3.582928 3.966118 3.488995 2.521533 2.648575 13 H 2.789239 2.461241 3.564241 3.881949 4.510124 14 H 3.512927 3.732954 4.152516 4.471619 4.685150 15 H 4.471619 4.685150 4.309252 3.512927 3.732954 16 H 3.881949 4.510124 3.690877 2.789239 2.461241 6 7 8 9 10 6 H 0.000000 7 C 2.144307 0.000000 8 H 2.546589 1.091987 0.000000 9 C 2.755680 3.876451 4.281724 0.000000 10 H 3.194595 4.281724 4.901462 1.091987 0.000000 11 C 3.488995 4.871246 5.061511 1.333611 2.094610 12 C 3.240282 1.333611 2.094610 4.871246 5.061511 13 H 3.690877 4.967269 4.918133 2.118413 3.077683 14 H 4.309252 5.844136 6.098685 2.119945 2.439847 15 H 4.152516 2.119945 2.439847 5.844136 6.098685 16 H 3.564241 2.118413 3.077683 4.967269 4.918133 11 12 13 14 15 11 C 0.000000 12 C 5.999020 0.000000 13 H 1.088811 6.201339 0.000000 14 H 1.087227 6.924356 1.849666 0.000000 15 H 6.924356 1.087227 7.025766 7.891090 0.000000 16 H 6.201339 1.088811 6.579969 7.025766 1.849666 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 -0.553898 -0.171349 0.514322 2 1 0 -0.662808 -1.261303 0.587590 3 1 0 -0.225566 0.183401 1.501559 4 6 0 0.553898 0.171349 -0.514322 5 1 0 0.662808 1.261303 -0.587590 6 1 0 0.225566 -0.183401 -1.501559 7 6 0 1.878208 -0.450488 -0.161600 8 1 0 1.899099 -1.542160 -0.145766 9 6 0 -1.878208 0.450488 0.161600 10 1 0 -1.899099 1.542160 0.145766 11 6 0 -2.987730 -0.223907 -0.142818 12 6 0 2.987730 0.223907 0.142818 13 1 0 -3.013660 -1.312404 -0.139450 14 1 0 -3.914947 0.281394 -0.401664 15 1 0 3.914947 -0.281394 0.401664 16 1 0 3.013660 1.312404 0.139450 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032668 1.3411167 1.3222543 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 211.5715526131 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_dft_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000186 -0.000076 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.611679289 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000127290 0.000549873 -0.000952834 2 1 0.000021247 0.000014015 0.000095352 3 1 -0.000045113 -0.000183684 0.000192409 4 6 0.000127290 -0.000549873 0.000952834 5 1 -0.000021247 -0.000014015 -0.000095352 6 1 0.000045113 0.000183684 -0.000192409 7 6 -0.000290869 0.000293855 -0.000188152 8 1 0.000115308 0.000135413 0.000178346 9 6 0.000290869 -0.000293855 0.000188152 10 1 -0.000115308 -0.000135413 -0.000178346 11 6 -0.000276438 0.000057904 0.000121452 12 6 0.000276438 -0.000057904 -0.000121452 13 1 0.000071408 0.000189847 -0.000048707 14 1 0.000231153 -0.000049412 0.000102021 15 1 -0.000231153 0.000049412 -0.000102021 16 1 -0.000071408 -0.000189847 0.000048707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952834 RMS 0.000272573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399962 RMS 0.000140720 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= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09176 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31842 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63832436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124729 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 5.47D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R2 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R3 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R4 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R5 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R6 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R7 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R8 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R9 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R10 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R11 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R12 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R13 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A2 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A3 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A4 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A5 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A6 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A7 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A8 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A9 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A10 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A11 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A12 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A13 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A14 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A15 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A16 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A17 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A18 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A19 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A20 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A21 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D3 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D4 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D7 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D8 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D11 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D12 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D13 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D14 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D15 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D16 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D17 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D18 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D19 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D20 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D21 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D22 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D23 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D24 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 D25 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 D26 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D27 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D28 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D29 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557351 -0.174820 0.508188 2 1 0 -0.666133 -1.265486 0.574422 3 1 0 -0.235899 0.170449 1.501625 4 6 0 0.557351 0.174820 -0.508188 5 1 0 0.666133 1.265486 -0.574422 6 1 0 0.235899 -0.170449 -1.501625 7 6 0 1.879783 -0.447617 -0.154852 8 1 0 1.899223 -1.539065 -0.129468 9 6 0 -1.879783 0.447617 0.154852 10 1 0 -1.899223 1.539065 0.129468 11 6 0 -2.993471 -0.224470 -0.138485 12 6 0 2.993471 0.224470 0.138485 13 1 0 -3.022961 -1.312552 -0.127727 14 1 0 -3.919362 0.283125 -0.395767 15 1 0 3.919362 -0.283125 0.395767 16 1 0 3.022961 1.312552 0.127727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098076 0.000000 3 H 1.099754 1.762588 0.000000 4 C 1.548493 2.177944 2.160697 0.000000 5 H 2.177944 3.082304 2.514506 1.098076 0.000000 6 H 2.160697 2.514506 3.059136 1.099754 1.762588 7 C 2.540406 2.771721 2.757178 1.503695 2.140959 8 H 2.881410 2.674203 3.184595 2.209401 3.095803 9 C 1.503695 2.140959 2.143122 2.540406 2.771721 10 H 2.209401 3.095803 2.553932 2.881410 2.674203 11 C 2.520978 2.647348 3.232665 3.592276 3.975262 12 C 3.592276 3.975262 3.505695 2.520978 2.647348 13 H 2.788916 2.459648 3.552717 3.895596 4.522746 14 H 3.511405 3.731348 4.144960 4.479435 4.692944 15 H 4.479435 4.692944 4.323754 3.511405 3.731348 16 H 3.895596 4.522746 3.716472 2.788916 2.459648 6 7 8 9 10 6 H 0.000000 7 C 2.143122 0.000000 8 H 2.553932 1.091916 0.000000 9 C 2.757178 3.877073 4.278858 0.000000 10 H 3.184595 4.278858 4.895929 1.091916 0.000000 11 C 3.505695 4.878387 5.066230 1.333435 2.092661 12 C 3.232665 1.333435 2.092661 4.878387 5.066230 13 H 3.716472 4.978528 4.927394 2.117759 3.075818 14 H 4.323754 5.849966 6.103051 2.118991 2.436026 15 H 4.144960 2.118991 2.436026 5.849966 6.103051 16 H 3.552717 2.117759 3.075818 4.978528 4.927394 11 12 13 14 15 11 C 0.000000 12 C 6.010135 0.000000 13 H 1.088535 6.215365 0.000000 14 H 1.086794 6.933695 1.849747 0.000000 15 H 6.933695 1.086794 7.037729 7.898910 0.000000 16 H 6.215365 1.088535 6.596181 7.037729 1.849747 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 -0.557351 -0.174820 0.508188 2 1 0 -0.666133 -1.265486 0.574422 3 1 0 -0.235899 0.170449 1.501625 4 6 0 0.557351 0.174820 -0.508188 5 1 0 0.666133 1.265486 -0.574422 6 1 0 0.235899 -0.170449 -1.501625 7 6 0 1.879783 -0.447617 -0.154852 8 1 0 1.899223 -1.539065 -0.129468 9 6 0 -1.879783 0.447617 0.154852 10 1 0 -1.899223 1.539065 0.129468 11 6 0 -2.993471 -0.224470 -0.138485 12 6 0 2.993471 0.224470 0.138485 13 1 0 -3.022961 -1.312552 -0.127727 14 1 0 -3.919362 0.283125 -0.395767 15 1 0 3.919362 -0.283125 0.395767 16 1 0 3.022961 1.312552 0.127727 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656690 1.3376746 1.3180010 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 211.5520289362 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_dft_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000099 -0.000174 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -234.611698336 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000321982 -0.000217841 0.000245230 2 1 -0.000021695 0.000064559 -0.000080543 3 1 -0.000064967 -0.000003281 -0.000044922 4 6 -0.000321982 0.000217841 -0.000245230 5 1 0.000021695 -0.000064559 0.000080543 6 1 0.000064967 0.000003281 0.000044922 7 6 0.000187512 -0.000243016 0.000139022 8 1 -0.000112246 0.000029090 0.000013911 9 6 -0.000187512 0.000243016 -0.000139022 10 1 0.000112246 -0.000029090 -0.000013911 11 6 -0.000032445 -0.000150353 0.000069408 12 6 0.000032445 0.000150353 -0.000069408 13 1 -0.000048050 0.000001171 -0.000030676 14 1 -0.000037865 0.000000840 0.000022194 15 1 0.000037865 -0.000000840 -0.000022194 16 1 0.000048050 -0.000001171 0.000030676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321982 RMS 0.000127390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224047 RMS 0.000062743 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= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78310342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47860 0.11864 Iteration 1 RMS(Cart)= 0.00604101 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R2 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R3 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R6 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R7 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R8 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R9 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R10 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R11 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R12 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R13 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A2 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A3 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A4 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A5 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A6 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A7 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A8 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A12 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A13 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A14 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A15 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A16 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A17 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A18 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A19 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A20 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A21 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A22 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D3 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D4 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D7 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D8 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D11 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D12 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D13 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D14 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D15 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D16 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D17 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D18 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D19 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D20 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D21 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D22 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D23 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D24 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D25 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 D26 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D27 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D28 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D29 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-2.414460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558788 -0.177182 0.505467 2 1 0 -0.667563 -1.268116 0.566857 3 1 0 -0.241203 0.163989 1.501609 4 6 0 0.558788 0.177182 -0.505467 5 1 0 0.667563 1.268116 -0.566857 6 1 0 0.241203 -0.163989 -1.501609 7 6 0 1.880513 -0.446224 -0.150774 8 1 0 1.897727 -1.537581 -0.121033 9 6 0 -1.880513 0.446224 0.150774 10 1 0 -1.897727 1.537581 0.121033 11 6 0 -2.996418 -0.224936 -0.136506 12 6 0 2.996418 0.224936 0.136506 13 1 0 -3.028369 -1.312871 -0.121182 14 1 0 -3.922016 0.283698 -0.392749 15 1 0 3.922016 -0.283698 0.392749 16 1 0 3.028369 1.312871 0.121182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098061 0.000000 3 H 1.099799 1.762518 0.000000 4 C 1.548075 2.177774 2.160674 0.000000 5 H 2.177774 3.082262 2.514657 1.098061 0.000000 6 H 2.160674 2.514657 3.059346 1.099799 1.762518 7 C 2.540320 2.771857 2.757609 1.503795 2.140872 8 H 2.877091 2.669554 3.178573 2.209290 3.095803 9 C 1.503795 2.140872 2.142837 2.540320 2.771857 10 H 2.209290 3.095803 2.556720 2.877091 2.669554 11 C 2.521201 2.646982 3.228916 3.596849 3.979844 12 C 3.596849 3.979844 3.514173 2.521201 2.646982 13 H 2.789499 2.459432 3.547233 3.903284 4.529904 14 H 3.511482 3.731011 4.141414 4.483487 4.697194 15 H 4.483487 4.697194 4.331557 3.511482 3.731011 16 H 3.903284 4.529904 3.730362 2.789499 2.459432 6 7 8 9 10 6 H 0.000000 7 C 2.142837 0.000000 8 H 2.556720 1.091898 0.000000 9 C 2.757609 3.877204 4.276033 0.000000 10 H 3.178573 4.276033 4.890878 1.091898 0.000000 11 C 3.514173 4.881970 5.067143 1.333503 2.092824 12 C 3.228916 1.333503 2.092824 4.881970 5.067143 13 H 3.730362 4.984884 4.931218 2.118006 3.076052 14 H 4.331557 5.853263 6.104122 2.118860 2.435968 15 H 4.141414 2.118860 2.435968 5.853263 6.104122 16 H 3.547233 2.118006 3.076052 4.984884 4.931218 11 12 13 14 15 11 C 0.000000 12 C 6.015897 0.000000 13 H 1.088512 6.223288 0.000000 14 H 1.086785 6.938898 1.849700 0.000000 15 H 6.938898 1.086785 7.044939 7.903657 0.000000 16 H 6.223288 1.088512 6.605855 7.044939 1.849700 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 -0.558788 -0.177182 0.505467 2 1 0 -0.667563 -1.268116 0.566857 3 1 0 -0.241203 0.163989 1.501609 4 6 0 0.558788 0.177182 -0.505467 5 1 0 0.667563 1.268116 -0.566857 6 1 0 0.241203 -0.163989 -1.501609 7 6 0 1.880513 -0.446224 -0.150774 8 1 0 1.897727 -1.537581 -0.121033 9 6 0 -1.880513 0.446224 0.150774 10 1 0 -1.897727 1.537581 0.121033 11 6 0 -2.996418 -0.224936 -0.136506 12 6 0 2.996418 0.224936 0.136506 13 1 0 -3.028369 -1.312871 -0.121182 14 1 0 -3.922016 0.283698 -0.392749 15 1 0 3.922016 -0.283698 0.392749 16 1 0 3.028369 1.312871 0.121182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390038 1.3359583 1.3158066 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 211.5194933517 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_dft_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 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) = -234.611701940 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000183629 -0.000185993 0.000221052 2 1 -0.000015313 0.000050308 -0.000059162 3 1 -0.000032569 0.000013930 -0.000052994 4 6 -0.000183629 0.000185993 -0.000221052 5 1 0.000015313 -0.000050308 0.000059162 6 1 0.000032569 -0.000013930 0.000052994 7 6 0.000226835 -0.000129038 0.000047925 8 1 -0.000081314 0.000015093 0.000004224 9 6 -0.000226835 0.000129038 -0.000047925 10 1 0.000081314 -0.000015093 -0.000004224 11 6 0.000030560 -0.000046433 0.000066056 12 6 -0.000030560 0.000046433 -0.000066056 13 1 -0.000024968 -0.000005119 -0.000021331 14 1 -0.000042980 -0.000005910 -0.000021385 15 1 0.000042980 0.000005910 0.000021385 16 1 0.000024968 0.000005119 0.000021331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226835 RMS 0.000094794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195782 RMS 0.000046246 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= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1323D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23464422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50985 -0.46038 -0.15869 0.10922 Iteration 1 RMS(Cart)= 0.00308991 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 2.44D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R3 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R8 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R10 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R12 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R13 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A2 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A3 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A4 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A5 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A6 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A7 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A8 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A12 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A13 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A14 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A15 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A16 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A17 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A18 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A19 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A20 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A21 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D3 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D4 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D7 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D8 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D11 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D12 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D13 -2.11432 0.00000 0.00518 0.00038 0.00555 -2.10877 D14 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D15 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D16 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D17 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D18 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D19 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D20 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D21 2.11432 0.00000 -0.00518 -0.00038 -0.00555 2.10877 D22 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D23 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D24 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D25 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D26 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D27 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D28 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D29 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008147 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 -0.178580 0.504350 2 1 0 -0.668198 -1.269577 0.562825 3 1 0 -0.243603 0.160676 1.501629 4 6 0 0.559400 0.178580 -0.504350 5 1 0 0.668198 1.269577 -0.562825 6 1 0 0.243603 -0.160676 -1.501629 7 6 0 1.881123 -0.445530 -0.149215 8 1 0 1.896493 -1.536804 -0.116721 9 6 0 -1.881123 0.445530 0.149215 10 1 0 -1.896493 1.536804 0.116721 11 6 0 -2.998074 -0.225147 -0.135175 12 6 0 2.998074 0.225147 0.135175 13 1 0 -3.031268 -1.313007 -0.117672 14 1 0 -3.923401 0.283813 -0.392009 15 1 0 3.923401 -0.283813 0.392009 16 1 0 3.031268 1.313007 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762741 0.000000 4 C 1.548145 2.177847 2.160806 0.000000 5 H 2.177847 3.082263 2.514560 1.097967 0.000000 6 H 2.160806 2.514560 3.059442 1.099721 1.762741 7 C 2.540582 2.772200 2.758120 1.504189 2.140992 8 H 2.874354 2.666615 3.174981 2.209212 3.095721 9 C 1.504189 2.140992 2.142810 2.540582 2.772200 10 H 2.209212 3.095721 2.558075 2.874354 2.666615 11 C 2.521566 2.646953 3.227244 3.599293 3.982291 12 C 3.599293 3.982291 3.518497 2.521566 2.646953 13 H 2.789977 2.459484 3.544708 3.907332 4.533647 14 H 3.511947 3.731095 4.140283 4.485443 4.699329 15 H 4.485443 4.699329 4.335060 3.511947 3.731095 16 H 3.907332 4.533647 3.737376 2.789977 2.459484 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 H 2.558075 1.091866 0.000000 9 C 2.758120 3.877826 4.274430 0.000000 10 H 3.174981 4.274430 4.887567 1.091866 0.000000 11 C 3.518497 4.884192 5.067305 1.333517 2.093181 12 C 3.227244 1.333517 2.093181 4.884192 5.067305 13 H 3.737376 4.988496 4.932840 2.118140 3.076374 14 H 4.335060 5.855201 6.104228 2.118957 2.436626 15 H 4.140283 2.118957 2.436626 5.855201 6.104228 16 H 3.544708 2.118140 3.076374 4.988496 4.932840 11 12 13 14 15 11 C 0.000000 12 C 6.019108 0.000000 13 H 1.088507 6.227585 0.000000 14 H 1.086846 6.941771 1.849594 0.000000 15 H 6.941771 1.086846 7.048860 7.906275 0.000000 16 H 6.227585 1.088507 6.611027 7.048860 1.849594 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 -0.559400 -0.178580 0.504350 2 1 0 -0.668198 -1.269577 0.562825 3 1 0 -0.243603 0.160676 1.501629 4 6 0 0.559400 0.178580 -0.504350 5 1 0 0.668198 1.269577 -0.562825 6 1 0 0.243603 -0.160676 -1.501629 7 6 0 1.881123 -0.445530 -0.149215 8 1 0 1.896493 -1.536804 -0.116721 9 6 0 -1.881123 0.445530 0.149215 10 1 0 -1.896493 1.536804 0.116721 11 6 0 -2.998074 -0.225147 -0.135175 12 6 0 2.998074 0.225147 0.135175 13 1 0 -3.031268 -1.313007 -0.117672 14 1 0 -3.923401 0.283813 -0.392009 15 1 0 3.923401 -0.283813 0.392009 16 1 0 3.031268 1.313007 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706360 1.3349196 1.3145438 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 211.4886134826 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_REACT_ANIT_dft_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000006 -0.000055 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) = -234.611702795 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000014854 -0.000015739 0.000035899 2 1 -0.000001373 0.000004094 -0.000008750 3 1 0.000008516 -0.000003552 -0.000002373 4 6 -0.000014854 0.000015739 -0.000035899 5 1 0.000001373 -0.000004094 0.000008750 6 1 -0.000008516 0.000003552 0.000002373 7 6 0.000020600 0.000005996 0.000027298 8 1 -0.000008229 -0.000002200 -0.000016258 9 6 -0.000020600 -0.000005996 -0.000027298 10 1 0.000008229 0.000002200 0.000016258 11 6 0.000014486 0.000014271 -0.000005774 12 6 -0.000014486 -0.000014271 0.000005774 13 1 -0.000002819 -0.000005128 0.000005245 14 1 -0.000009446 -0.000006616 0.000009473 15 1 0.000009446 0.000006616 -0.000009473 16 1 0.000002819 0.000005128 -0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035899 RMS 0.000013255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015204 RMS 0.000006452 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= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.64903010D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90427 0.19933 -0.13754 0.03001 0.00393 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 5.90D-09 for atom 6. 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 2.07483 R2 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R3 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R6 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R7 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R12 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R13 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A2 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A3 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A4 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A5 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A7 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A8 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A12 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A13 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A14 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A15 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A16 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A17 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A18 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A19 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A20 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D3 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D4 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D7 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D8 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D11 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D12 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D13 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D14 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D15 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D16 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D17 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D18 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D19 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D20 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D21 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D22 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D23 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D24 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D25 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D26 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D27 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D28 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D29 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588624D-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) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -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(7,12) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6601 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6058 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7419 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1899 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7814 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.672 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6058 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1899 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.672 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7419 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7814 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7271 -DE/DX = 0.0 ! ! A14 A(4,7,12) 125.2867 -DE/DX = 0.0 ! ! A15 A(8,7,12) 118.9815 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7271 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.2867 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9815 -DE/DX = 0.0 ! ! A19 A(9,11,13) 121.6516 -DE/DX = 0.0 ! ! A20 A(9,11,14) 121.8701 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4778 -DE/DX = 0.0 ! ! A22 A(7,12,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(7,12,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,12,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.0626 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.4933 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.0626 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.4441 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 57.4933 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.4441 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 176.8944 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -3.9021 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 59.9729 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -120.8236 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -60.6754 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 118.5281 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 60.6754 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) -118.5281 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -176.8944 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) 3.9021 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -59.9729 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) 120.8236 -DE/DX = 0.0 ! ! D22 D(4,7,12,15) 179.564 -DE/DX = 0.0 ! ! D23 D(4,7,12,16) -0.714 -DE/DX = 0.0 ! ! D24 D(8,7,12,15) 0.3843 -DE/DX = 0.0 ! ! D25 D(8,7,12,16) -179.8938 -DE/DX = 0.0 ! ! D26 D(1,9,11,13) 0.714 -DE/DX = 0.0 ! ! D27 D(1,9,11,14) -179.564 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 179.8938 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) -0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559400 -0.178580 0.504350 2 1 0 -0.668198 -1.269577 0.562825 3 1 0 -0.243603 0.160676 1.501629 4 6 0 0.559400 0.178580 -0.504350 5 1 0 0.668198 1.269577 -0.562825 6 1 0 0.243603 -0.160676 -1.501629 7 6 0 1.881123 -0.445530 -0.149215 8 1 0 1.896493 -1.536804 -0.116721 9 6 0 -1.881123 0.445530 0.149215 10 1 0 -1.896493 1.536804 0.116721 11 6 0 -2.998074 -0.225147 -0.135175 12 6 0 2.998074 0.225147 0.135175 13 1 0 -3.031268 -1.313007 -0.117672 14 1 0 -3.923401 0.283813 -0.392009 15 1 0 3.923401 -0.283813 0.392009 16 1 0 3.031268 1.313007 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099721 1.762741 0.000000 4 C 1.548145 2.177847 2.160806 0.000000 5 H 2.177847 3.082263 2.514560 1.097967 0.000000 6 H 2.160806 2.514560 3.059442 1.099721 1.762741 7 C 2.540582 2.772200 2.758120 1.504189 2.140992 8 H 2.874354 2.666615 3.174981 2.209212 3.095721 9 C 1.504189 2.140992 2.142810 2.540582 2.772200 10 H 2.209212 3.095721 2.558075 2.874354 2.666615 11 C 2.521566 2.646953 3.227244 3.599293 3.982291 12 C 3.599293 3.982291 3.518497 2.521566 2.646953 13 H 2.789977 2.459484 3.544708 3.907332 4.533647 14 H 3.511947 3.731095 4.140283 4.485443 4.699329 15 H 4.485443 4.699329 4.335060 3.511947 3.731095 16 H 3.907332 4.533647 3.737376 2.789977 2.459484 6 7 8 9 10 6 H 0.000000 7 C 2.142810 0.000000 8 H 2.558075 1.091866 0.000000 9 C 2.758120 3.877826 4.274430 0.000000 10 H 3.174981 4.274430 4.887567 1.091866 0.000000 11 C 3.518497 4.884192 5.067305 1.333517 2.093181 12 C 3.227244 1.333517 2.093181 4.884192 5.067305 13 H 3.737376 4.988496 4.932840 2.118140 3.076374 14 H 4.335060 5.855201 6.104228 2.118957 2.436626 15 H 4.140283 2.118957 2.436626 5.855201 6.104228 16 H 3.544708 2.118140 3.076374 4.988496 4.932840 11 12 13 14 15 11 C 0.000000 12 C 6.019108 0.000000 13 H 1.088507 6.227585 0.000000 14 H 1.086846 6.941771 1.849594 0.000000 15 H 6.941771 1.086846 7.048860 7.906275 0.000000 16 H 6.227585 1.088507 6.611027 7.048860 1.849594 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 -0.559400 -0.178580 0.504350 2 1 0 -0.668198 -1.269577 0.562825 3 1 0 -0.243603 0.160676 1.501629 4 6 0 0.559400 0.178580 -0.504350 5 1 0 0.668198 1.269577 -0.562825 6 1 0 0.243603 -0.160676 -1.501629 7 6 0 1.881123 -0.445530 -0.149215 8 1 0 1.896493 -1.536804 -0.116721 9 6 0 -1.881123 0.445530 0.149215 10 1 0 -1.896493 1.536804 0.116721 11 6 0 -2.998074 -0.225147 -0.135175 12 6 0 2.998074 0.225147 0.135175 13 1 0 -3.031268 -1.313007 -0.117672 14 1 0 -3.923401 0.283813 -0.392009 15 1 0 3.923401 -0.283813 0.392009 16 1 0 3.031268 1.313007 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706360 1.3349196 1.3145438 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.367797 0.363102 0.351923 -0.038447 -0.043998 2 H 0.367797 0.597700 -0.035492 -0.038447 0.005352 -0.004591 3 H 0.363102 -0.035492 0.596267 -0.043998 -0.004591 0.006300 4 C 0.351923 -0.038447 -0.043998 5.054573 0.367797 0.363102 5 H -0.038447 0.005352 -0.004591 0.367797 0.597700 -0.035492 6 H -0.043998 -0.004591 0.006300 0.363102 -0.035492 0.596267 7 C -0.041045 -0.002063 0.000499 0.388354 -0.037936 -0.032383 8 H -0.002103 0.004040 -0.000168 -0.056889 0.005400 -0.001959 9 C 0.388354 -0.037936 -0.032383 -0.041045 -0.002063 0.000499 10 H -0.056889 0.005400 -0.001959 -0.002103 0.004040 -0.000168 11 C -0.032351 -0.006777 0.000825 -0.001603 0.000082 0.001655 12 C -0.001603 0.000082 0.001655 -0.032351 -0.006777 0.000825 13 H -0.012410 0.007090 0.000154 0.000191 0.000020 0.000066 14 H 0.004904 0.000054 -0.000207 -0.000103 0.000005 -0.000051 15 H -0.000103 0.000005 -0.000051 0.004904 0.000054 -0.000207 16 H 0.000191 0.000020 0.000066 -0.012410 0.007090 0.000154 7 8 9 10 11 12 1 C -0.041045 -0.002103 0.388354 -0.056889 -0.032351 -0.001603 2 H -0.002063 0.004040 -0.037936 0.005400 -0.006777 0.000082 3 H 0.000499 -0.000168 -0.032383 -0.001959 0.000825 0.001655 4 C 0.388354 -0.056889 -0.041045 -0.002103 -0.001603 -0.032351 5 H -0.037936 0.005400 -0.002063 0.004040 0.000082 -0.006777 6 H -0.032383 -0.001959 0.000499 -0.000168 0.001655 0.000825 7 C 4.770363 0.367102 0.003961 0.000030 -0.000045 0.684998 8 H 0.367102 0.610139 0.000030 0.000006 0.000000 -0.047490 9 C 0.003961 0.000030 4.770363 0.367102 0.684998 -0.000045 10 H 0.000030 0.000006 0.367102 0.610139 -0.047490 0.000000 11 C -0.000045 0.000000 0.684998 -0.047490 5.007037 -0.000001 12 C 0.684998 -0.047490 -0.000045 0.000000 -0.000001 5.007037 13 H -0.000008 0.000000 -0.035273 0.006120 0.368722 0.000000 14 H 0.000002 0.000000 -0.024702 -0.008201 0.365378 0.000000 15 H -0.024702 -0.008201 0.000002 0.000000 0.000000 0.365378 16 H -0.035273 0.006120 -0.000008 0.000000 0.000000 0.368722 13 14 15 16 1 C -0.012410 0.004904 -0.000103 0.000191 2 H 0.007090 0.000054 0.000005 0.000020 3 H 0.000154 -0.000207 -0.000051 0.000066 4 C 0.000191 -0.000103 0.004904 -0.012410 5 H 0.000020 0.000005 0.000054 0.007090 6 H 0.000066 -0.000051 -0.000207 0.000154 7 C -0.000008 0.000002 -0.024702 -0.035273 8 H 0.000000 0.000000 -0.008201 0.006120 9 C -0.035273 -0.024702 0.000002 -0.000008 10 H 0.006120 -0.008201 0.000000 0.000000 11 C 0.368722 0.365378 0.000000 0.000000 12 C 0.000000 0.000000 0.365378 0.368722 13 H 0.574895 -0.043775 0.000000 0.000000 14 H -0.043775 0.568443 0.000000 0.000000 15 H 0.000000 0.000000 0.568443 -0.043775 16 H 0.000000 0.000000 -0.043775 0.574895 Mulliken charges: 1 1 C -0.301896 2 H 0.137767 3 H 0.149982 4 C -0.301896 5 H 0.137767 6 H 0.149982 7 C -0.041853 8 H 0.123974 9 C -0.041853 10 H 0.123974 11 C -0.340432 12 C -0.340432 13 H 0.134207 14 H 0.138252 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 4 C -0.014148 7 C 0.082121 9 C 0.082121 11 C -0.067973 12 C -0.067973 Electronic spatial extent (au): = 926.1820 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= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= 1.1518 YZ= 0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= 1.1518 YZ= 0.1042 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= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= -8.1881 XXXZ= 27.9268 YYYX= -0.5153 YYYZ= 0.9528 ZZZX= -0.2340 ZZZY= 2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= -1.7319 YYXZ= 0.3405 ZZXY= -0.8850 N-N= 2.114886134826D+02 E-N=-9.649438907172D+02 KE= 2.322230967344D+02 Symmetry AG KE= 1.176805841931D+02 Symmetry AU KE= 1.145425125413D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|JS4211|24-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||JS_anti_react_dft_OP T||0,1|C,-0.5593998161,-0.1785798128,0.5043500966|H,-0.6681983259,-1.2 695769637,0.5628247772|H,-0.2436025246,0.1606758028,1.5016285067|C,0.5 593998161,0.1785798128,-0.5043500966|H,0.6681983259,1.2695769637,-0.56 28247772|H,0.2436025246,-0.1606758028,-1.5016285067|C,1.8811225183,-0. 4455295859,-0.1492154497|H,1.8964933108,-1.5368040855,-0.1167211802|C, -1.8811225183,0.4455295859,0.1492154497|H,-1.8964933108,1.5368040855,0 .1167211802|C,-2.9980743969,-0.2251473215,-0.1351754913|C,2.9980743969 ,0.2251473215,0.1351754913|H,-3.031267777,-1.3130074521,-0.1176723834| H,-3.9234008596,0.2838130731,-0.3920094932|H,3.9234008596,-0.283813073 1,0.3920094932|H,3.031267777,1.3130074521,0.1176723834||Version=EM64W- G09RevD.01|State=1-AG|HF=-234.6117028|RMSD=7.835e-009|RMSF=1.326e-005| Dipole=0.,0.,0.|Quadrupole=-0.1058628,1.8406912,-1.7348284,-0.0638079, 0.8563353,0.0774463|PG=CI [X(C6H10)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 13:05:07 2013.