Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. 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 05-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\antihexadiene\ 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; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8702 0.45418 -0.16909 C -2.95624 -0.21895 0.14653 H -1.89026 1.53091 -0.16536 H -2.97488 -1.29341 0.15382 H -3.87296 0.27455 0.40775 C -0.54387 -0.16975 -0.5274 C 0.54387 0.16975 0.5274 H -0.21005 0.19759 -1.49283 H -0.64951 -1.24674 -0.60256 H 0.64951 1.24674 0.60256 H 0.21005 -0.19759 1.49283 C 1.8702 -0.45418 0.16909 C 2.95624 0.21895 -0.14653 H 1.89026 -1.53091 0.16536 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) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0746 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.5528 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.0848 estimate D2E/DX2 ! ! R9 R(7,10) 1.0848 estimate D2E/DX2 ! ! R10 R(7,11) 1.0856 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6796 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8058 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5066 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8227 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8675 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3095 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3488 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.9611 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3445 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7151 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7151 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9611 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9726 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9897 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.1899 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -1.0921 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 179.1081 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -114.6688 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 125.2258 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 6.7722 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 64.2899 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -55.8156 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -174.2691 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.2398 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.9374 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8227 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.9374 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8227 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.2398 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 114.6688 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -64.2899 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -6.7722 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 174.2691 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -125.2258 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.8156 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.1081 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9897 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 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165355 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407749 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 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 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165355 15 1 0 3.872959 -0.274552 -0.407749 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.076923 2.072579 0.000000 4 H 2.092521 1.074646 3.042209 0.000000 5 H 2.091900 1.073381 2.416189 1.824698 0.000000 6 C 1.508911 2.505221 2.199104 2.763418 3.486362 7 C 2.528583 3.542167 2.873614 3.829100 4.419694 8 H 2.138749 3.225307 2.522508 3.546667 4.127354 9 H 2.138013 2.634104 3.073424 2.445739 3.704818 10 H 2.751825 3.918887 2.668498 4.448589 4.629885 11 H 2.741204 3.440694 3.185681 3.624574 4.251031 12 C 3.863943 4.832224 4.265379 4.917251 5.794125 13 C 4.832224 5.935919 5.020974 6.128268 6.851884 14 H 4.265379 5.020974 4.876104 4.870948 6.044264 15 H 5.794125 6.851884 6.044264 6.945959 7.808060 16 H 4.917251 6.128268 4.870948 6.495071 6.945959 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.085559 2.156500 0.000000 9 H 1.084770 2.169656 1.752655 0.000000 10 H 2.169656 1.084770 2.496043 3.058959 0.000000 11 H 2.156500 1.085559 3.040860 2.496043 1.752655 12 C 2.528583 1.508911 2.741204 2.751825 2.138013 13 C 3.542167 2.505221 3.440694 3.918887 2.634104 14 H 2.873614 2.199104 3.185681 2.668498 3.073424 15 H 4.419694 3.486362 4.251031 4.629885 3.704818 16 H 3.829100 2.763418 3.624574 4.448589 2.445739 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076923 2.072579 0.000000 15 H 4.127354 2.091900 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 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 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165355 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407749 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 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 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165355 15 1 0 3.872959 -0.274552 -0.407749 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053344 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 213.0977242392 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 5.268854 0.544571 0.398238 -0.054808 -0.051141 0.273842 2 C 0.544571 5.195556 -0.040980 0.399805 0.396010 -0.080102 3 H 0.398238 -0.040980 0.459301 0.002310 -0.002115 -0.040147 4 H -0.054808 0.399805 0.002310 0.469532 -0.021668 -0.001951 5 H -0.051141 0.396010 -0.002115 -0.021668 0.466151 0.002628 6 C 0.273842 -0.080102 -0.040147 -0.001951 0.002628 5.462989 7 C -0.082181 0.000763 -0.000137 0.000056 -0.000070 0.234554 8 H -0.045509 0.000950 -0.000553 0.000058 -0.000059 0.382656 9 H -0.049644 0.001785 0.002211 0.002263 0.000055 0.391661 10 H -0.000107 0.000182 0.001403 0.000003 0.000000 -0.043498 11 H 0.000959 0.000918 0.000209 0.000062 -0.000010 -0.049134 12 C 0.004460 -0.000055 -0.000032 -0.000001 0.000001 -0.082181 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000763 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000137 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082181 -0.045509 -0.049644 -0.000107 0.000959 0.004460 2 C 0.000763 0.000950 0.001785 0.000182 0.000918 -0.000055 3 H -0.000137 -0.000553 0.002211 0.001403 0.000209 -0.000032 4 H 0.000056 0.000058 0.002263 0.000003 0.000062 -0.000001 5 H -0.000070 -0.000059 0.000055 0.000000 -0.000010 0.000001 6 C 0.234554 0.382656 0.391661 -0.043498 -0.049134 -0.082181 7 C 5.462989 -0.049134 -0.043498 0.391661 0.382656 0.273842 8 H -0.049134 0.500985 -0.022574 -0.001045 0.003368 0.000959 9 H -0.043498 -0.022574 0.499274 0.002813 -0.001045 -0.000107 10 H 0.391661 -0.001045 0.002813 0.499274 -0.022574 -0.049644 11 H 0.382656 0.003368 -0.001045 -0.022574 0.500985 -0.045509 12 C 0.273842 0.000959 -0.000107 -0.049644 -0.045509 5.268854 13 C -0.080102 0.000918 0.000182 0.001785 0.000950 0.544571 14 H -0.040147 0.000209 0.001403 0.002211 -0.000553 0.398238 15 H 0.002628 -0.000010 0.000000 0.000055 -0.000059 -0.051141 16 H -0.001951 0.000062 0.000003 0.002263 0.000058 -0.054808 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 C -0.080102 -0.040147 0.002628 -0.001951 8 H 0.000918 0.000209 -0.000010 0.000062 9 H 0.000182 0.001403 0.000000 0.000003 10 H 0.001785 0.002211 0.000055 0.002263 11 H 0.000950 -0.000553 -0.000059 0.000058 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469532 Mulliken charges: 1 1 C -0.207448 2 C -0.419405 3 H 0.220290 4 H 0.204339 5 H 0.210218 6 C -0.451931 7 C -0.451931 8 H 0.228721 9 H 0.215216 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 C -0.419405 14 H 0.220290 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 0.012842 2 C -0.004848 6 C -0.007994 7 C -0.007994 12 C 0.012842 13 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= -1.0228 ZZZY= -1.3288 XXYY= -183.1996 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977242392D+02 E-N=-9.643706596805D+02 KE= 2.312831654778D+02 Symmetry AG KE= 1.171603313923D+02 Symmetry AU KE= 1.141228340855D+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 0.000027334 -0.000001229 0.000002605 2 6 -0.000027043 0.000001464 -0.000001872 3 1 -0.000002539 0.000008016 -0.000006149 4 1 -0.000002814 -0.000005609 -0.000000835 5 1 0.000003694 -0.000002610 0.000006145 6 6 -0.000067372 0.000001638 -0.000044431 7 6 0.000067372 -0.000001638 0.000044431 8 1 0.000002624 -0.000002751 0.000000132 9 1 0.000019371 0.000003686 0.000003470 10 1 -0.000019371 -0.000003686 -0.000003470 11 1 -0.000002624 0.000002751 -0.000000132 12 6 -0.000027334 0.000001229 -0.000002605 13 6 0.000027043 -0.000001464 0.000001872 14 1 0.000002539 -0.000008016 0.000006149 15 1 -0.000003694 0.000002610 -0.000006145 16 1 0.000002814 0.000005609 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067372 RMS 0.000018963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059983 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=-3.69529334D-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 1.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R3 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R4 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R5 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R6 2.93427 0.00006 0.00000 0.00022 0.00022 2.93449 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 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 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 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 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A2 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A3 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A4 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A5 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A6 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 A7 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A8 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A9 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A10 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A12 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87995 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 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A20 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 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 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D2 0.00331 -0.00001 0.00000 -0.00024 -0.00024 0.00308 D3 -0.01906 0.00000 0.00000 0.00001 0.00001 -0.01905 D4 3.12603 -0.00001 0.00000 -0.00014 -0.00014 3.12589 D5 -2.00135 0.00000 0.00000 -0.00001 -0.00001 -2.00135 D6 2.18560 0.00000 0.00000 -0.00001 -0.00001 2.18559 D7 0.11820 -0.00001 0.00000 -0.00008 -0.00008 0.11812 D8 1.12207 0.00000 0.00000 0.00009 0.00009 1.12216 D9 -0.97417 0.00000 0.00000 0.00008 0.00008 -0.97408 D10 -3.04157 0.00000 0.00000 0.00002 0.00002 -3.04155 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 1.09646 0.00001 0.00000 0.00012 0.00012 1.09658 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02862 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09646 -0.00001 0.00000 -0.00012 -0.00012 -1.09658 D19 1.01648 -0.00001 0.00000 -0.00009 -0.00009 1.01639 D20 2.00135 0.00000 0.00000 0.00001 0.00001 2.00135 D21 -1.12207 0.00000 0.00000 -0.00009 -0.00009 -1.12216 D22 -0.11820 0.00001 0.00000 0.00008 0.00008 -0.11812 D23 3.04157 0.00000 0.00000 -0.00002 -0.00002 3.04155 D24 -2.18560 0.00000 0.00000 0.00001 0.00001 -2.18559 D25 0.97417 0.00000 0.00000 -0.00008 -0.00008 0.97408 D26 -3.12603 0.00001 0.00000 0.00014 0.00014 -3.12589 D27 0.01906 0.00000 0.00000 -0.00001 -0.00001 0.01905 D28 -0.00331 0.00001 0.00000 0.00024 0.00024 -0.00308 D29 -3.14141 0.00000 0.00000 0.00009 0.00009 -3.14132 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=-1.847630D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6796 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8058 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5066 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8227 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8675 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3095 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.3488 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.9611 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.3445 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7151 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7151 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9611 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5066 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6796 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 179.9897 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.1899 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -1.0921 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.1081 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -114.6688 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 125.2258 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 6.7722 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 64.2899 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -55.8156 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -174.2691 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.2398 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.9374 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8227 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.9374 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8227 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.2398 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 114.6688 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -64.2899 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.7722 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 174.2691 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -125.2258 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 55.8156 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165355 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407749 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 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 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165355 15 1 0 3.872959 -0.274552 -0.407749 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.076923 2.072579 0.000000 4 H 2.092521 1.074646 3.042209 0.000000 5 H 2.091900 1.073381 2.416189 1.824698 0.000000 6 C 1.508911 2.505221 2.199104 2.763418 3.486362 7 C 2.528583 3.542167 2.873614 3.829100 4.419694 8 H 2.138749 3.225307 2.522508 3.546667 4.127354 9 H 2.138013 2.634104 3.073424 2.445739 3.704818 10 H 2.751825 3.918887 2.668498 4.448589 4.629885 11 H 2.741204 3.440694 3.185681 3.624574 4.251031 12 C 3.863943 4.832224 4.265379 4.917251 5.794125 13 C 4.832224 5.935919 5.020974 6.128268 6.851884 14 H 4.265379 5.020974 4.876104 4.870948 6.044264 15 H 5.794125 6.851884 6.044264 6.945959 7.808060 16 H 4.917251 6.128268 4.870948 6.495071 6.945959 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.085559 2.156500 0.000000 9 H 1.084770 2.169656 1.752655 0.000000 10 H 2.169656 1.084770 2.496043 3.058959 0.000000 11 H 2.156500 1.085559 3.040860 2.496043 1.752655 12 C 2.528583 1.508911 2.741204 2.751825 2.138013 13 C 3.542167 2.505221 3.440694 3.918887 2.634104 14 H 2.873614 2.199104 3.185681 2.668498 3.073424 15 H 4.419694 3.486362 4.251031 4.629885 3.704818 16 H 3.829100 2.763418 3.624574 4.448589 2.445739 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076923 2.072579 0.000000 15 H 4.127354 2.091900 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 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 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165355 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407749 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 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 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165355 15 1 0 3.872959 -0.274552 -0.407749 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053344 1.3639171 1.3466845 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RHF|3-21G|C6H10|PTF11|05-Feb-2014| 0||# opt hf/3-21g geom=connectivity||ptfantihexopt||0,1|C,-1.87020004, 0.45417595,-0.16908667|C,-2.95624297,-0.21894919,0.14653027|H,-1.89026 01,1.53090595,-0.16535537|H,-2.97488092,-1.2934092,0.15382298|H,-3.872 95897,0.27455169,0.40774851|C,-0.54387205,-0.16974788,-0.52739698|C,0. 54387205,0.16974788,0.52739698|H,-0.21004718,0.1975874,-1.49283192|H,- 0.649511,-1.24674187,-0.60255927|H,0.649511,1.24674187,0.60255927|H,0. 21004718,-0.1975874,1.49283192|C,1.87020004,-0.45417595,0.16908667|C,2 .95624297,0.21894919,-0.14653027|H,1.8902601,-1.53090595,0.16535537|H, 3.87295897,-0.27455169,-0.40774851|H,2.97488092,1.2934092,-0.15382298| |Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=4.108e-009|R MSF=1.896e-005|Dipole=0.,0.,0.|Quadrupole=0.1209993,2.1320776,-2.25307 69,0.0282658,-1.2096333,-0.1770718|PG=CI [X(C6H10)]||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 20:32:50 2014.