Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10300. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\ANTI ATTEMPT 2opt2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 -0.21895 -0.14653 H 2.97488 -1.29341 -0.15382 H 3.87296 0.27455 -0.40775 C 1.8702 0.45418 0.16909 H 1.89026 1.53091 0.16536 C 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 -2.95624 0.21895 0.14653 H -2.97488 1.29341 0.15382 H -3.87296 -0.27455 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6796 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5066 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9611 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7151 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7151 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9611 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5066 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2258 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2691 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9374 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8227 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8227 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2258 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 2.956243 -0.218949 -0.146530 2 1 0 2.974881 -1.293409 -0.153823 3 1 0 3.872959 0.274552 -0.407748 4 6 0 1.870200 0.454176 0.169087 5 1 0 1.890260 1.530906 0.165356 6 6 0 0.543872 -0.169748 0.527397 7 1 0 0.649511 -1.246742 0.602559 8 1 0 0.210047 0.197587 1.492832 9 6 0 -0.543872 0.169748 -0.527397 10 1 0 -0.649511 1.246742 -0.602559 11 1 0 -0.210047 -0.197587 -1.492832 12 6 0 -1.870200 -0.454176 -0.169087 13 1 0 -1.890260 -1.530906 -0.165356 14 6 0 -2.956243 0.218949 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072579 3.042209 2.416189 1.076923 0.000000 6 C 2.505221 2.763418 3.486362 1.508911 2.199104 7 H 2.634104 2.445739 3.704817 2.138013 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542167 3.829100 4.419694 2.528583 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668498 11 H 3.440694 3.624574 4.251031 2.741204 3.185681 12 C 4.832224 4.917251 5.794125 3.863943 4.265379 13 H 5.020974 4.870948 6.044264 4.265379 4.876104 14 C 5.935919 6.128268 6.851884 4.832224 5.020974 15 H 6.128268 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808060 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528583 2.751825 2.741204 1.508911 2.138013 13 H 2.873614 2.668498 3.185681 2.199104 3.073424 14 C 3.542167 3.918887 3.440694 2.505221 2.634104 15 H 3.829100 4.448589 3.624574 2.763418 2.445739 16 H 4.419694 4.629885 4.251031 3.486362 3.704817 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076923 0.000000 14 C 3.225307 1.316131 2.072579 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127354 2.091900 2.416189 1.073381 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 2.956243 -0.218949 -0.146530 2 1 0 2.974881 -1.293409 -0.153823 3 1 0 3.872959 0.274552 -0.407748 4 6 0 1.870200 0.454176 0.169087 5 1 0 1.890260 1.530906 0.165356 6 6 0 0.543872 -0.169748 0.527397 7 1 0 0.649511 -1.246742 0.602559 8 1 0 0.210047 0.197587 1.492832 9 6 0 -0.543872 0.169748 -0.527397 10 1 0 -0.649511 1.246742 -0.602559 11 1 0 -0.210047 -0.197587 -1.492832 12 6 0 -1.870200 -0.454176 -0.169087 13 1 0 -1.890260 -1.530906 -0.165356 14 6 0 -2.956243 0.218949 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053343 1.3639171 1.3466845 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 213.0977241010 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 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469532 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268854 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049644 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082181 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082181 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049644 -0.045509 -0.082181 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082181 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049644 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049644 -0.045509 5.268854 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469532 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2374 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= 0.1627 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= -1018.0948 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9002 XXXZ= -36.2174 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0229 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977241010D+02 E-N=-9.643706594246D+02 KE= 2.312831654958D+02 Symmetry AG KE= 1.171603313893D+02 Symmetry AU KE= 1.141228341065D+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 0.000027039 0.000001469 0.000001872 2 1 0.000002815 -0.000005614 0.000000835 3 1 -0.000003691 -0.000002610 -0.000006146 4 6 -0.000027336 -0.000001232 -0.000002602 5 1 0.000002539 0.000008017 0.000006149 6 6 0.000067372 0.000001645 0.000044424 7 1 -0.000019371 0.000003683 -0.000003470 8 1 -0.000002623 -0.000002751 -0.000000131 9 6 -0.000067372 -0.000001645 -0.000044424 10 1 0.000019371 -0.000003683 0.000003470 11 1 0.000002623 0.000002751 0.000000131 12 6 0.000027336 0.000001232 0.000002602 13 1 -0.000002539 -0.000008017 -0.000006149 14 6 -0.000027039 -0.000001469 -0.000001872 15 1 -0.000002815 0.000005614 -0.000000835 16 1 0.000003691 0.000002610 0.000006146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067372 RMS 0.000018962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059980 RMS 0.000010308 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=-3.69523452D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009908 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R6 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00000 0.00022 0.00022 2.93449 R9 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 A2 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A6 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A8 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A9 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A10 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87995 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A12 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A14 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A15 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A16 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87995 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A18 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A19 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A20 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 D1 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D2 -0.01906 0.00000 0.00000 0.00001 0.00001 -0.01905 D3 0.00331 -0.00001 0.00000 -0.00024 -0.00024 0.00308 D4 3.12603 -0.00001 0.00000 -0.00014 -0.00014 3.12589 D5 0.11820 -0.00001 0.00000 -0.00008 -0.00008 0.11812 D6 2.18560 0.00000 0.00000 -0.00001 -0.00001 2.18559 D7 -2.00135 0.00000 0.00000 -0.00001 -0.00001 -2.00135 D8 -3.04157 0.00000 0.00000 0.00002 0.00002 -3.04155 D9 -0.97417 0.00000 0.00000 0.00008 0.00008 -0.97408 D10 1.12207 0.00000 0.00000 0.00009 0.00009 1.12216 D11 -1.01648 0.00001 0.00000 0.00009 0.00009 -1.01639 D12 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02862 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00001 0.00000 -0.00012 -0.00012 -1.09658 D16 1.01648 -0.00001 0.00000 -0.00009 -0.00009 1.01639 D17 1.09646 0.00001 0.00000 0.00012 0.00012 1.09658 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02862 D20 -1.12207 0.00000 0.00000 -0.00009 -0.00009 -1.12216 D21 2.00135 0.00000 0.00000 0.00001 0.00001 2.00135 D22 3.04157 0.00000 0.00000 -0.00002 -0.00002 3.04155 D23 -0.11820 0.00001 0.00000 0.00008 0.00008 -0.11812 D24 0.97417 0.00000 0.00000 -0.00008 -0.00008 0.97408 D25 -2.18560 0.00000 0.00000 0.00001 0.00001 -2.18559 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 0.000316 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.847600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6796 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5066 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9611 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7151 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9611 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5066 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6796 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2258 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.2691 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8227 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8227 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2258 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 -0.218949 -0.146530 2 1 0 2.974881 -1.293409 -0.153823 3 1 0 3.872959 0.274552 -0.407748 4 6 0 1.870200 0.454176 0.169087 5 1 0 1.890260 1.530906 0.165356 6 6 0 0.543872 -0.169748 0.527397 7 1 0 0.649511 -1.246742 0.602559 8 1 0 0.210047 0.197587 1.492832 9 6 0 -0.543872 0.169748 -0.527397 10 1 0 -0.649511 1.246742 -0.602559 11 1 0 -0.210047 -0.197587 -1.492832 12 6 0 -1.870200 -0.454176 -0.169087 13 1 0 -1.890260 -1.530906 -0.165356 14 6 0 -2.956243 0.218949 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072579 3.042209 2.416189 1.076923 0.000000 6 C 2.505221 2.763418 3.486362 1.508911 2.199104 7 H 2.634104 2.445739 3.704817 2.138013 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542167 3.829100 4.419694 2.528583 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668498 11 H 3.440694 3.624574 4.251031 2.741204 3.185681 12 C 4.832224 4.917251 5.794125 3.863943 4.265379 13 H 5.020974 4.870948 6.044264 4.265379 4.876104 14 C 5.935919 6.128268 6.851884 4.832224 5.020974 15 H 6.128268 6.495071 6.945959 4.917251 4.870948 16 H 6.851884 6.945959 7.808060 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528583 2.751825 2.741204 1.508911 2.138013 13 H 2.873614 2.668498 3.185681 2.199104 3.073424 14 C 3.542167 3.918887 3.440694 2.505221 2.634104 15 H 3.829100 4.448589 3.624574 2.763418 2.445739 16 H 4.419694 4.629885 4.251031 3.486362 3.704817 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076923 0.000000 14 C 3.225307 1.316131 2.072579 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127354 2.091900 2.416189 1.073381 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 2.956243 -0.218949 -0.146530 2 1 0 2.974881 -1.293409 -0.153823 3 1 0 3.872959 0.274552 -0.407748 4 6 0 1.870200 0.454176 0.169087 5 1 0 1.890260 1.530906 0.165356 6 6 0 0.543872 -0.169748 0.527397 7 1 0 0.649511 -1.246742 0.602559 8 1 0 0.210047 0.197587 1.492832 9 6 0 -0.543872 0.169748 -0.527397 10 1 0 -0.649511 1.246742 -0.602559 11 1 0 -0.210047 -0.197587 -1.492832 12 6 0 -1.870200 -0.454176 -0.169087 13 1 0 -1.890260 -1.530906 -0.165356 14 6 0 -2.956243 0.218949 0.146530 15 1 0 -2.974881 1.293409 0.153823 16 1 0 -3.872959 -0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053343 1.3639171 1.3466845 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-2 013|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2. 956243,-0.218949,-0.14653|H,2.974881,-1.293409,-0.153823|H,3.872959,0. 274552,-0.407748|C,1.8702,0.454176,0.169087|H,1.89026,1.530906,0.16535 6|C,0.543872,-0.169748,0.527397|H,0.649511,-1.246742,0.602559|H,0.2100 47,0.197587,1.492832|C,-0.543872,0.169748,-0.527397|H,-0.649511,1.2467 42,-0.602559|H,-0.210047,-0.197587,-1.492832|C,-1.8702,-0.454176,-0.16 9087|H,-1.89026,-1.530906,-0.165356|C,-2.956243,0.218949,0.14653|H,-2. 974881,1.293409,0.153823|H,-3.872959,-0.274552,0.407748||Version=EM64W -G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=4.108e-009|RMSF=1.896e-005 |Dipole=0.,0.,0.|Quadrupole=0.1209996,2.1320775,-2.2530771,-0.0282656, -1.209633,0.1770729|PG=CI [X(C6H10)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 01:44:42 2013.