Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 604. 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_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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_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-07 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 1.752655 0.000000 4 C 1.552751 2.169656 2.156500 0.000000 5 H 2.169656 3.058959 2.496043 1.084770 0.000000 6 H 2.156500 2.496043 3.040860 1.085559 1.752655 7 C 2.528584 2.751826 2.741204 1.508912 2.138014 8 H 2.873614 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 2.873614 2.668498 11 C 2.505221 2.634104 3.225307 3.542167 3.918887 12 C 3.542167 3.918887 3.440694 2.505221 2.634104 13 H 2.763419 2.445740 3.546668 3.829101 4.448590 14 H 3.486362 3.704817 4.127354 4.419694 4.629885 15 H 4.419694 4.629885 4.251031 3.486362 3.704817 16 H 3.829101 4.448590 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 2.741204 3.863945 4.265381 0.000000 10 H 3.185682 4.265381 4.876106 1.076924 0.000000 11 C 3.440694 4.832225 5.020974 1.316130 2.072580 12 C 3.225307 1.316130 2.072580 4.832225 5.020974 13 H 3.624575 4.917253 4.870949 2.092521 3.042210 14 H 4.251031 5.794126 6.044264 2.091899 2.416189 15 H 4.127354 2.091899 2.416189 5.794126 6.044264 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 6.128269 0.000000 14 H 1.073381 6.851884 1.824698 0.000000 15 H 6.851884 1.073381 6.945960 7.808060 0.000000 16 H 6.128269 1.074646 6.495072 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): 15.9053313 1.3639167 1.3466841 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977044098 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (AU) (AG) (AU) (AG) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.692535279 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (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) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.391661 0.382656 0.234554 -0.043498 -0.049134 2 H 0.391661 0.499274 -0.022574 -0.043498 0.002813 -0.001045 3 H 0.382656 -0.022574 0.500985 -0.049134 -0.001045 0.003368 4 C 0.234554 -0.043498 -0.049134 5.462989 0.391661 0.382656 5 H -0.043498 0.002813 -0.001045 0.391661 0.499274 -0.022574 6 H -0.049134 -0.001045 0.003368 0.382656 -0.022574 0.500985 7 C -0.082180 -0.000107 0.000959 0.273842 -0.049644 -0.045509 8 H -0.000137 0.001403 0.000209 -0.040147 0.002211 -0.000553 9 C 0.273842 -0.049644 -0.045509 -0.082180 -0.000107 0.000959 10 H -0.040147 0.002211 -0.000553 -0.000137 0.001403 0.000209 11 C -0.080102 0.001785 0.000950 0.000763 0.000182 0.000918 12 C 0.000763 0.000182 0.000918 -0.080102 0.001785 0.000950 13 H -0.001951 0.002263 0.000058 0.000056 0.000003 0.000062 14 H 0.002628 0.000055 -0.000059 -0.000070 0.000000 -0.000010 15 H -0.000070 0.000000 -0.000010 0.002628 0.000055 -0.000059 16 H 0.000056 0.000003 0.000062 -0.001951 0.002263 0.000058 7 8 9 10 11 12 1 C -0.082180 -0.000137 0.273842 -0.040147 -0.080102 0.000763 2 H -0.000107 0.001403 -0.049644 0.002211 0.001785 0.000182 3 H 0.000959 0.000209 -0.045509 -0.000553 0.000950 0.000918 4 C 0.273842 -0.040147 -0.082180 -0.000137 0.000763 -0.080102 5 H -0.049644 0.002211 -0.000107 0.001403 0.000182 0.001785 6 H -0.045509 -0.000553 0.000959 0.000209 0.000918 0.000950 7 C 5.268853 0.398238 0.004460 -0.000032 -0.000055 0.544571 8 H 0.398238 0.459301 -0.000032 0.000000 0.000002 -0.040980 9 C 0.004460 -0.000032 5.268853 0.398238 0.544571 -0.000055 10 H -0.000032 0.000000 0.398238 0.459301 -0.040980 0.000002 11 C -0.000055 0.000002 0.544571 -0.040980 5.195556 0.000000 12 C 0.544571 -0.040980 -0.000055 0.000002 0.000000 5.195556 13 H -0.000001 0.000000 -0.054808 0.002310 0.399805 0.000000 14 H 0.000001 0.000000 -0.051141 -0.002115 0.396010 0.000000 15 H -0.051141 -0.002115 0.000001 0.000000 0.000000 0.396010 16 H -0.054808 0.002310 -0.000001 0.000000 0.000000 0.399805 13 14 15 16 1 C -0.001951 0.002628 -0.000070 0.000056 2 H 0.002263 0.000055 0.000000 0.000003 3 H 0.000058 -0.000059 -0.000010 0.000062 4 C 0.000056 -0.000070 0.002628 -0.001951 5 H 0.000003 0.000000 0.000055 0.002263 6 H 0.000062 -0.000010 -0.000059 0.000058 7 C -0.000001 0.000001 -0.051141 -0.054808 8 H 0.000000 0.000000 -0.002115 0.002310 9 C -0.054808 -0.051141 0.000001 -0.000001 10 H 0.002310 -0.002115 0.000000 0.000000 11 C 0.399805 0.396010 0.000000 0.000000 12 C 0.000000 0.000000 0.396010 0.399805 13 H 0.469532 -0.021668 0.000000 0.000000 14 H -0.021668 0.466151 0.000000 0.000000 15 H 0.000000 0.000000 0.466151 -0.021668 16 H 0.000000 0.000000 -0.021668 0.469532 Mulliken charges: 1 1 C -0.451931 2 H 0.215216 3 H 0.228721 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 C -0.419405 13 H 0.204339 14 H 0.210218 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C 0.012842 11 C -0.004848 12 C -0.004848 Electronic spatial extent (au): = 910.2376 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= 1.6270 YZ= 0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9000 XXXZ= 36.2174 YYYX= 1.7142 YYYZ= 0.1251 ZZZX= 1.0229 ZZZY= 1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= 0.6187 ZZXY= 0.2038 N-N= 2.130977044098D+02 E-N=-9.643706196532D+02 KE= 2.312831642424D+02 Symmetry AG KE= 1.171603307562D+02 Symmetry AU KE= 1.141228334863D+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 -0.000067631 0.000001731 0.000044386 2 1 0.000019366 0.000003680 -0.000003468 3 1 0.000002590 -0.000002743 -0.000000135 4 6 0.000067631 -0.000001731 -0.000044386 5 1 -0.000019366 -0.000003680 0.000003468 6 1 -0.000002590 0.000002743 0.000000135 7 6 -0.000028854 0.000000284 0.000002295 8 1 0.000002666 -0.000007288 -0.000006132 9 6 0.000028854 -0.000000284 -0.000002295 10 1 -0.000002666 0.000007288 0.000006132 11 6 -0.000028093 0.000001089 0.000001635 12 6 0.000028093 -0.000001089 -0.000001635 13 1 -0.000002682 -0.000005596 0.000000851 14 1 0.000003656 -0.000002600 -0.000006163 15 1 -0.000003656 0.000002600 0.000006163 16 1 0.000002682 0.000005596 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067631 RMS 0.000019135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059901 RMS 0.000010361 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 -- En-DIIS/RFO-DIIS 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=-3.70267050D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.93427 0.00006 0.00000 0.00022 0.00022 2.93449 R4 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R5 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 A1 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87996 A2 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A3 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A4 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A5 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A6 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A8 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A9 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A10 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87996 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A12 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A13 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A14 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A17 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A20 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A21 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A24 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09646 0.00001 0.00000 0.00012 0.00012 1.09658 D3 -1.01648 0.00001 0.00000 0.00009 0.00009 -1.01639 D4 -1.09646 -0.00001 0.00000 -0.00012 -0.00012 -1.09658 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02862 D7 1.01648 -0.00001 0.00000 -0.00009 -0.00009 1.01639 D8 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02862 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04157 0.00000 0.00000 -0.00002 -0.00002 3.04155 D11 -0.11820 0.00001 0.00000 0.00008 0.00008 -0.11812 D12 0.97417 0.00000 0.00000 -0.00008 -0.00008 0.97408 D13 -2.18560 0.00000 0.00000 0.00001 0.00001 -2.18559 D14 -1.12207 0.00000 0.00000 -0.00009 -0.00009 -1.12216 D15 2.00135 0.00000 0.00000 0.00001 0.00001 2.00135 D16 1.12207 0.00000 0.00000 0.00009 0.00009 1.12216 D17 -2.00135 0.00000 0.00000 -0.00001 -0.00001 -2.00135 D18 -3.04157 0.00000 0.00000 0.00002 0.00002 -3.04155 D19 0.11820 -0.00001 0.00000 -0.00008 -0.00008 0.11812 D20 -0.97417 0.00000 0.00000 0.00008 0.00008 -0.97408 D21 2.18560 0.00000 0.00000 -0.00001 -0.00001 2.18559 D22 3.12603 -0.00001 0.00000 -0.00014 -0.00014 3.12589 D23 -0.01906 0.00000 0.00000 0.00001 0.00001 -0.01905 D24 0.00331 -0.00001 0.00000 -0.00024 -0.00024 0.00308 D25 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D26 0.01906 0.00000 0.00000 -0.00001 -0.00001 0.01905 D27 -3.12603 0.00001 0.00000 0.00014 0.00014 -3.12589 D28 -3.14141 0.00000 0.00000 0.00009 0.00009 -3.14132 D29 -0.00331 0.00001 0.00000 0.00024 0.00024 -0.00308 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.851319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,12) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7151 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4122 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9611 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3445 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9726 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7151 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9611 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9726 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(4,7,12) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,12) 119.6796 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6796 -DE/DX = 0.0 ! ! A19 A(9,11,13) 121.8228 -DE/DX = 0.0 ! ! A20 A(9,11,14) 121.8675 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3095 -DE/DX = 0.0 ! ! A22 A(7,12,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(7,12,16) 121.8228 -DE/DX = 0.0 ! ! A24 A(15,12,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8227 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.2398 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8227 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.9374 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.2398 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.9374 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.2692 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -6.7722 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 55.8156 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -125.2258 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 114.6687 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) -114.6687 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.2692 -DE/DX = 0.0 ! ! D19 D(5,4,7,12) 6.7722 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -55.8156 -DE/DX = 0.0 ! ! D21 D(6,4,7,12) 125.2258 -DE/DX = 0.0 ! ! D22 D(4,7,12,15) 179.1081 -DE/DX = 0.0 ! ! D23 D(4,7,12,16) -1.0921 -DE/DX = 0.0 ! ! D24 D(8,7,12,15) 0.1899 -DE/DX = 0.0 ! ! D25 D(8,7,12,16) 179.9897 -DE/DX = 0.0 ! ! D26 D(1,9,11,13) 1.0921 -DE/DX = 0.0 ! ! D27 D(1,9,11,14) -179.1081 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -179.9897 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.752655 0.000000 4 C 1.552751 2.169656 2.156500 0.000000 5 H 2.169656 3.058959 2.496043 1.084770 0.000000 6 H 2.156500 2.496043 3.040860 1.085559 1.752655 7 C 2.528584 2.751826 2.741204 1.508912 2.138014 8 H 2.873614 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 2.873614 2.668498 11 C 2.505221 2.634104 3.225307 3.542167 3.918887 12 C 3.542167 3.918887 3.440694 2.505221 2.634104 13 H 2.763419 2.445740 3.546668 3.829101 4.448590 14 H 3.486362 3.704817 4.127354 4.419694 4.629885 15 H 4.419694 4.629885 4.251031 3.486362 3.704817 16 H 3.829101 4.448590 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 2.741204 3.863945 4.265381 0.000000 10 H 3.185682 4.265381 4.876106 1.076924 0.000000 11 C 3.440694 4.832225 5.020974 1.316130 2.072580 12 C 3.225307 1.316130 2.072580 4.832225 5.020974 13 H 3.624575 4.917253 4.870949 2.092521 3.042210 14 H 4.251031 5.794126 6.044264 2.091899 2.416189 15 H 4.127354 2.091899 2.416189 5.794126 6.044264 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 6.128269 0.000000 14 H 1.073381 6.851884 1.824698 0.000000 15 H 6.851884 1.073381 6.945960 7.808060 0.000000 16 H 6.128269 1.074646 6.495072 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): 15.9053313 1.3639167 1.3466841 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|JS4211|24-Nov-2013 |0||# opt hf/3-21g geom=connectivity||JS_anti_react_OPT||0,1|C,-0.5438 72,-0.169748,0.527397|H,-0.649511,-1.246742,0.602559|H,-0.210047,0.197 587,1.492832|C,0.543872,0.169748,-0.527397|H,0.649511,1.246742,-0.6025 59|H,0.210047,-0.197587,-1.492832|C,1.870201,-0.454176,-0.169087|H,1.8 9026,-1.530907,-0.165356|C,-1.870201,0.454176,0.169087|H,-1.89026,1.53 0907,0.165356|C,-2.956243,-0.218949,-0.14653|C,2.956243,0.218949,0.146 53|H,-2.974882,-1.293409,-0.153823|H,-3.872959,0.274552,-0.407748|H,3. 872959,-0.274552,0.407748|H,2.974882,1.293409,0.153823||Version=EM64W- G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=4.108e-009|RMSF=1.914e-005| Dipole=0.,0.,0.|Quadrupole=0.1210027,2.1320765,-2.2530791,0.0282726,1. 2096328,0.1770731|PG=CI [X(C6H10)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 12:53:26 2013.