Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14220. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13 diene_opt_HF321G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 0. -1.39498 -0.06065 C 0. 1.39498 -0.06065 C 0. 0.6978 -1.26822 C 0. -0.6978 -1.26822 H 0. -2.49459 -0.06077 H 0. 2.49459 -0.06077 H 0. 1.24759 -2.22069 H 0. -1.24759 -2.22069 C 0. 0.69713 1.14814 H 0.87302 1.00588 1.68383 H -0.87302 1.00588 1.68383 C 0. -0.69713 1.14814 H -0.87302 -1.00588 1.68383 H 0.87302 -1.00588 1.68383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 estimate D2E/DX2 ! ! R2 R(1,5) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3958 estimate D2E/DX2 ! ! R4 R(2,3) 1.3944 estimate D2E/DX2 ! ! R5 R(2,6) 1.0996 estimate D2E/DX2 ! ! R6 R(2,9) 1.3958 estimate D2E/DX2 ! ! R7 R(3,4) 1.3956 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(4,8) 1.0998 estimate D2E/DX2 ! ! R10 R(9,10) 1.0698 estimate D2E/DX2 ! ! R11 R(9,11) 1.0698 estimate D2E/DX2 ! ! R12 R(9,12) 1.3943 estimate D2E/DX2 ! ! R13 R(12,13) 1.0698 estimate D2E/DX2 ! ! R14 R(12,14) 1.0698 estimate D2E/DX2 ! ! A1 A(4,1,5) 119.9932 estimate D2E/DX2 ! ! A2 A(4,1,12) 120.002 estimate D2E/DX2 ! ! A3 A(5,1,12) 120.0048 estimate D2E/DX2 ! ! A4 A(3,2,6) 119.9932 estimate D2E/DX2 ! ! A5 A(3,2,9) 120.002 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0048 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9994 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0061 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.9945 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.9994 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0061 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.9945 estimate D2E/DX2 ! ! A13 A(2,9,10) 106.8197 estimate D2E/DX2 ! ! A14 A(2,9,11) 106.8197 estimate D2E/DX2 ! ! A15 A(2,9,12) 119.9985 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.3851 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7751 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7751 estimate D2E/DX2 ! ! A19 A(1,12,9) 119.9985 estimate D2E/DX2 ! ! A20 A(1,12,13) 106.8197 estimate D2E/DX2 ! ! A21 A(1,12,14) 106.8197 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7751 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7751 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.3851 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,4,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,4,8) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,12,9) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,12,13) 121.5116 estimate D2E/DX2 ! ! D7 D(4,1,12,14) -121.5116 estimate D2E/DX2 ! ! D8 D(5,1,12,9) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -58.4884 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 58.4884 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,9,10) 121.5116 estimate D2E/DX2 ! ! D16 D(3,2,9,11) -121.5116 estimate D2E/DX2 ! ! D17 D(3,2,9,12) 0.0 estimate D2E/DX2 ! ! D18 D(6,2,9,10) -58.4884 estimate D2E/DX2 ! ! D19 D(6,2,9,11) 58.4884 estimate D2E/DX2 ! ! D20 D(6,2,9,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 180.0 estimate D2E/DX2 ! ! D24 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D25 D(2,9,12,1) 0.0 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -121.5336 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 121.5336 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -121.5336 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 116.9327 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 121.5336 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -116.9327 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.394976 -0.060647 2 6 0 0.000000 1.394976 -0.060647 3 6 0 0.000000 0.697800 -1.268219 4 6 0 0.000000 -0.697800 -1.268219 5 1 0 0.000000 -2.494586 -0.060767 6 1 0 0.000000 2.494586 -0.060767 7 1 0 0.000000 1.247589 -2.220692 8 1 0 0.000000 -1.247589 -2.220692 9 6 0 0.000000 0.697125 1.148137 10 1 0 0.873020 1.005885 1.683830 11 1 0 -0.873020 1.005885 1.683830 12 6 0 0.000000 -0.697125 1.148137 13 1 0 -0.873020 -1.005885 1.683830 14 1 0 0.873020 -1.005885 1.683830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.789952 0.000000 3 C 2.416183 1.394376 0.000000 4 C 1.394376 2.416183 1.395600 0.000000 5 H 1.099610 3.889562 3.413102 2.164805 0.000000 6 H 3.889562 1.099610 2.164805 3.413102 4.989172 7 H 3.413055 2.165068 1.099761 2.166043 4.320781 8 H 2.165068 3.413055 2.166043 1.099761 2.494048 9 C 2.416205 1.395763 2.416356 2.790088 3.412986 10 H 3.093460 1.989160 3.093812 3.518422 4.007378 11 H 3.093460 1.989160 3.093812 3.518422 4.007378 12 C 1.395763 2.416205 2.790088 2.416356 2.166175 13 H 1.989160 3.093460 3.518422 3.093812 2.453980 14 H 1.989160 3.093460 3.518422 3.093812 2.453980 6 7 8 9 10 6 H 0.000000 7 H 2.494048 0.000000 8 H 4.320781 2.495178 0.000000 9 C 2.166175 3.413506 3.889849 0.000000 10 H 2.453980 4.008227 4.591906 1.069796 0.000000 11 H 2.453980 4.008227 4.591906 1.069796 1.746040 12 C 3.412986 3.889849 3.413506 1.394251 1.987303 13 H 4.007378 4.591906 4.008227 1.987303 2.663808 14 H 4.007378 4.591906 4.008227 1.987303 2.011769 11 12 13 14 11 H 0.000000 12 C 1.987303 0.000000 13 H 2.011769 1.069796 0.000000 14 H 2.663808 1.069796 1.746040 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.394976 0.060730 2 6 0 0.000000 -1.394976 0.060730 3 6 0 0.000000 -0.697800 1.268302 4 6 0 0.000000 0.697800 1.268302 5 1 0 0.000000 2.494586 0.060851 6 1 0 0.000000 -2.494586 0.060851 7 1 0 0.000000 -1.247589 2.220775 8 1 0 0.000000 1.247589 2.220775 9 6 0 0.000000 -0.697125 -1.148054 10 1 0 0.873020 -1.005885 -1.683747 11 1 0 -0.873020 -1.005885 -1.683747 12 6 0 0.000000 0.697125 -1.148054 13 1 0 -0.873020 1.005885 -1.683747 14 1 0 0.873020 1.005885 -1.683747 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4409226 5.3355639 2.7850907 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0751523343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 2.23D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.476793235 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 1.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17089 -11.17068 -11.16524 -11.16470 -11.14333 Alpha occ. eigenvalues -- -11.14289 -1.16652 -1.03188 -1.01856 -0.84173 Alpha occ. eigenvalues -- -0.82148 -0.69848 -0.67019 -0.63464 -0.61500 Alpha occ. eigenvalues -- -0.57089 -0.55601 -0.51617 -0.47193 -0.46034 Alpha occ. eigenvalues -- -0.42230 -0.26280 Alpha virt. eigenvalues -- 0.11605 0.24847 0.28886 0.29406 0.29540 Alpha virt. eigenvalues -- 0.32408 0.36261 0.37186 0.38925 0.44070 Alpha virt. eigenvalues -- 0.46722 0.47866 0.52679 0.52739 0.76190 Alpha virt. eigenvalues -- 0.81155 0.87619 0.91150 0.94841 1.01764 Alpha virt. eigenvalues -- 1.02747 1.07016 1.08052 1.08837 1.10284 Alpha virt. eigenvalues -- 1.10710 1.14594 1.18194 1.18769 1.26962 Alpha virt. eigenvalues -- 1.29748 1.32743 1.33787 1.35173 1.39968 Alpha virt. eigenvalues -- 1.40913 1.42390 1.45304 1.47573 1.58606 Alpha virt. eigenvalues -- 1.62626 1.69187 1.73654 1.86718 1.98922 Alpha virt. eigenvalues -- 2.25185 2.32891 3.09318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308959 -0.012003 -0.109619 0.578212 0.403992 -0.000174 2 C -0.012003 5.308959 0.578212 -0.109619 -0.000174 0.403992 3 C -0.109619 0.578212 5.250371 0.310543 0.002311 -0.030937 4 C 0.578212 -0.109619 0.310543 5.250371 -0.030937 0.002311 5 H 0.403992 -0.000174 0.002311 -0.030937 0.443531 0.000002 6 H -0.000174 0.403992 -0.030937 0.002311 0.000002 0.443531 7 H 0.002200 -0.029111 0.398009 -0.035036 -0.000030 -0.001370 8 H -0.029111 0.002200 -0.035036 0.398009 -0.001370 -0.000030 9 C -0.073893 0.224982 -0.113014 0.004756 0.003317 -0.042252 10 H 0.006911 -0.067258 0.002590 -0.000342 -0.000068 -0.002089 11 H 0.006911 -0.067258 0.002590 -0.000342 -0.000068 -0.002089 12 C 0.224982 -0.073893 0.004756 -0.113014 -0.042252 0.003317 13 H -0.067258 0.006911 -0.000342 0.002590 -0.002089 -0.000068 14 H -0.067258 0.006911 -0.000342 0.002590 -0.002089 -0.000068 7 8 9 10 11 12 1 C 0.002200 -0.029111 -0.073893 0.006911 0.006911 0.224982 2 C -0.029111 0.002200 0.224982 -0.067258 -0.067258 -0.073893 3 C 0.398009 -0.035036 -0.113014 0.002590 0.002590 0.004756 4 C -0.035036 0.398009 0.004756 -0.000342 -0.000342 -0.113014 5 H -0.000030 -0.001370 0.003317 -0.000068 -0.000068 -0.042252 6 H -0.001370 -0.000030 -0.042252 -0.002089 -0.002089 0.003317 7 H 0.439224 -0.001395 0.002405 -0.000061 -0.000061 0.000040 8 H -0.001395 0.439224 0.000040 0.000001 0.000001 0.002405 9 C 0.002405 0.000040 5.662676 0.412168 0.412168 0.134754 10 H -0.000061 0.000001 0.412168 0.510159 -0.021482 -0.067033 11 H -0.000061 0.000001 0.412168 -0.021482 0.510159 -0.067033 12 C 0.000040 0.002405 0.134754 -0.067033 -0.067033 5.662676 13 H 0.000001 -0.000061 -0.067033 0.003900 -0.015336 0.412168 14 H 0.000001 -0.000061 -0.067033 -0.015336 0.003900 0.412168 13 14 1 C -0.067258 -0.067258 2 C 0.006911 0.006911 3 C -0.000342 -0.000342 4 C 0.002590 0.002590 5 H -0.002089 -0.002089 6 H -0.000068 -0.000068 7 H 0.000001 0.000001 8 H -0.000061 -0.000061 9 C -0.067033 -0.067033 10 H 0.003900 -0.015336 11 H -0.015336 0.003900 12 C 0.412168 0.412168 13 H 0.510159 -0.021482 14 H -0.021482 0.510159 Mulliken charges: 1 1 C -0.172850 2 C -0.172850 3 C -0.260093 4 C -0.260093 5 H 0.225924 6 H 0.225924 7 H 0.225182 8 H 0.225182 9 C -0.494041 10 H 0.237939 11 H 0.237939 12 C -0.494041 13 H 0.237939 14 H 0.237939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053074 2 C 0.053074 3 C -0.034911 4 C -0.034911 9 C -0.018163 12 C -0.018163 Electronic spatial extent (au): = 489.2710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7430 Tot= 0.7430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0792 YY= -35.0166 ZZ= -35.1566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3284 YY= 1.7342 ZZ= 1.5942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.1281 XYY= 0.0000 XXY= 0.0000 XXZ= -5.6558 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0939 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.0324 YYYY= -276.1250 ZZZZ= -297.8421 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.2069 XXZZ= -61.3530 YYZZ= -100.4028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.250751523343D+02 E-N=-9.864843368051D+02 KE= 2.308137403850D+02 Symmetry A1 KE= 1.138620666529D+02 Symmetry A2 KE= 4.327366438229D+00 Symmetry B1 KE= 3.639407283046D+00 Symmetry B2 KE= 1.089849000108D+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 0.000000000 -0.014401324 -0.148657590 2 6 0.000000000 0.014401324 -0.148657590 3 6 0.000000000 0.102700072 0.040894989 4 6 0.000000000 -0.102700072 0.040894989 5 1 0.000000000 0.019171198 0.000091981 6 1 0.000000000 -0.019171198 0.000091981 7 1 0.000000000 -0.009198488 0.017035075 8 1 0.000000000 0.009198488 0.017035075 9 6 0.000000000 0.081652236 0.060091594 10 1 0.004001390 0.015959600 0.015271975 11 1 -0.004001390 0.015959600 0.015271975 12 6 0.000000000 -0.081652236 0.060091594 13 1 -0.004001390 -0.015959600 0.015271975 14 1 0.004001390 -0.015959600 0.015271975 ------------------------------------------------------------------- Cartesian Forces: Max 0.148657590 RMS 0.047083778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140017253 RMS 0.028346703 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02149 0.02149 0.02152 0.02154 0.02154 Eigenvalues --- 0.02158 0.02161 0.04424 0.04675 0.06621 Eigenvalues --- 0.06830 0.10961 0.10965 0.11005 0.13221 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22185 0.33709 0.33709 0.33725 Eigenvalues --- 0.33725 0.37256 0.37256 0.37256 0.37256 Eigenvalues --- 0.42150 0.42250 0.46339 0.46450 0.46467 Eigenvalues --- 0.46573 RFO step: Lambda=-1.07393976D-01 EMin= 2.14909807D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.05460534 RMS(Int)= 0.00088847 Iteration 2 RMS(Cart)= 0.00109471 RMS(Int)= 0.00028738 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00028738 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.06578 0.00000 -0.07947 -0.07968 2.55530 R2 2.07796 -0.01917 0.00000 -0.02858 -0.02858 2.04938 R3 2.63761 0.09172 0.00000 0.10993 0.11012 2.74773 R4 2.63499 -0.06578 0.00000 -0.07947 -0.07968 2.55530 R5 2.07796 -0.01917 0.00000 -0.02858 -0.02858 2.04938 R6 2.63761 0.09172 0.00000 0.10993 0.11012 2.74773 R7 2.63730 0.06229 0.00000 0.06553 0.06512 2.70242 R8 2.07825 -0.01935 0.00000 -0.02886 -0.02886 2.04938 R9 2.07825 -0.01935 0.00000 -0.02886 -0.02886 2.04938 R10 2.02162 0.01552 0.00000 0.02144 0.02144 2.04306 R11 2.02162 0.01552 0.00000 0.02144 0.02144 2.04306 R12 2.63475 0.14002 0.00000 0.16867 0.16908 2.80384 R13 2.02162 0.01552 0.00000 0.02144 0.02144 2.04306 R14 2.02162 0.01552 0.00000 0.02144 0.02144 2.04306 A1 2.09428 -0.00751 0.00000 -0.01445 -0.01437 2.07990 A2 2.09443 0.01520 0.00000 0.02937 0.02921 2.12364 A3 2.09448 -0.00769 0.00000 -0.01492 -0.01484 2.07964 A4 2.09428 -0.00751 0.00000 -0.01445 -0.01437 2.07990 A5 2.09443 0.01520 0.00000 0.02937 0.02921 2.12364 A6 2.09448 -0.00769 0.00000 -0.01492 -0.01484 2.07964 A7 2.09439 0.01815 0.00000 0.01734 0.01658 2.11097 A8 2.09450 -0.00965 0.00000 -0.01009 -0.00971 2.08479 A9 2.09430 -0.00850 0.00000 -0.00725 -0.00687 2.08742 A10 2.09439 0.01815 0.00000 0.01734 0.01658 2.11097 A11 2.09450 -0.00965 0.00000 -0.01009 -0.00971 2.08479 A12 2.09430 -0.00850 0.00000 -0.00725 -0.00687 2.08742 A13 1.86436 0.00693 0.00000 0.00561 0.00589 1.87024 A14 1.86436 0.00693 0.00000 0.00561 0.00589 1.87024 A15 2.09437 -0.03335 0.00000 -0.04671 -0.04579 2.04858 A16 1.90913 -0.01326 0.00000 -0.03614 -0.03659 1.87254 A17 1.86358 0.01617 0.00000 0.03423 0.03397 1.89755 A18 1.86358 0.01617 0.00000 0.03423 0.03397 1.89755 A19 2.09437 -0.03335 0.00000 -0.04671 -0.04579 2.04858 A20 1.86436 0.00693 0.00000 0.00561 0.00589 1.87024 A21 1.86436 0.00693 0.00000 0.00561 0.00589 1.87024 A22 1.86358 0.01617 0.00000 0.03423 0.03397 1.89755 A23 1.86358 0.01617 0.00000 0.03423 0.03397 1.89755 A24 1.90913 -0.01326 0.00000 -0.03614 -0.03659 1.87254 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.12078 0.00424 0.00000 0.01811 0.01824 2.13902 D7 -2.12078 -0.00424 0.00000 -0.01811 -0.01824 -2.13902 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02081 0.00424 0.00000 0.01811 0.01824 -1.00257 D10 1.02081 -0.00424 0.00000 -0.01811 -0.01824 1.00257 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.12078 0.00424 0.00000 0.01811 0.01824 2.13902 D16 -2.12078 -0.00424 0.00000 -0.01811 -0.01824 -2.13902 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.02081 0.00424 0.00000 0.01811 0.01824 -1.00257 D19 1.02081 -0.00424 0.00000 -0.01811 -0.01824 1.00257 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12116 0.00029 0.00000 -0.00404 -0.00379 -2.12496 D27 2.12116 -0.00029 0.00000 0.00404 0.00379 2.12496 D28 -2.12116 0.00029 0.00000 -0.00404 -0.00379 -2.12496 D29 2.04086 0.00058 0.00000 -0.00809 -0.00759 2.03327 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.12116 -0.00029 0.00000 0.00404 0.00379 2.12496 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.04086 -0.00058 0.00000 0.00809 0.00759 -2.03327 Item Value Threshold Converged? Maximum Force 0.140017 0.000450 NO RMS Force 0.028347 0.000300 NO Maximum Displacement 0.156827 0.001800 NO RMS Displacement 0.054352 0.001200 NO Predicted change in Energy=-5.254853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.410447 -0.107115 2 6 0 0.000000 1.410447 -0.107115 3 6 0 0.000000 0.715031 -1.266798 4 6 0 0.000000 -0.715031 -1.266798 5 1 0 0.000000 -2.494409 -0.140797 6 1 0 0.000000 2.494409 -0.140797 7 1 0 0.000000 1.250714 -2.209748 8 1 0 0.000000 -1.250714 -2.209748 9 6 0 0.000000 0.741863 1.184093 10 1 0 0.870696 1.088874 1.722918 11 1 0 -0.870696 1.088874 1.722918 12 6 0 0.000000 -0.741863 1.184093 13 1 0 -0.870696 -1.088874 1.722918 14 1 0 0.870696 -1.088874 1.722918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820894 0.000000 3 C 2.421264 1.352209 0.000000 4 C 1.352209 2.421264 1.430061 0.000000 5 H 1.084485 3.905001 3.401232 2.105722 0.000000 6 H 3.905001 1.084485 2.105722 3.401232 4.988818 7 H 3.391585 2.108692 1.084487 2.180208 4.278610 8 H 2.108692 3.391585 2.180208 1.084487 2.413988 9 C 2.509912 1.454037 2.451038 2.851212 3.496969 10 H 3.217723 2.051961 3.136284 3.598692 4.131763 11 H 3.217723 2.051961 3.136284 3.598692 4.131763 12 C 1.454037 2.509912 2.851212 2.451038 2.196986 13 H 2.051961 3.217723 3.598692 3.136284 2.491400 14 H 2.051961 3.217723 3.598692 3.136284 2.491400 6 7 8 9 10 6 H 0.000000 7 H 2.413988 0.000000 8 H 4.278610 2.501429 0.000000 9 C 2.196986 3.431777 3.935547 0.000000 10 H 2.491400 4.031150 4.658074 1.081139 0.000000 11 H 2.491400 4.031150 4.658074 1.081139 1.741393 12 C 3.496969 3.935547 3.431777 1.483727 2.097628 13 H 4.131763 4.658074 4.031150 2.097628 2.788375 14 H 4.131763 4.658074 4.031150 2.097628 2.177748 11 12 13 14 11 H 0.000000 12 C 2.097628 0.000000 13 H 2.177748 1.081139 0.000000 14 H 2.788375 1.081139 1.741393 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.410447 0.105132 2 6 0 0.000000 -1.410447 0.105132 3 6 0 0.000000 -0.715031 1.264815 4 6 0 0.000000 0.715031 1.264815 5 1 0 0.000000 2.494409 0.138814 6 1 0 0.000000 -2.494409 0.138814 7 1 0 0.000000 -1.250714 2.207765 8 1 0 0.000000 1.250714 2.207765 9 6 0 0.000000 -0.741863 -1.186076 10 1 0 0.870696 -1.088874 -1.724901 11 1 0 -0.870696 -1.088874 -1.724901 12 6 0 0.000000 0.741863 -1.186076 13 1 0 -0.870696 1.088874 -1.724901 14 1 0 0.870696 1.088874 -1.724901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2233276 5.1952974 2.6893576 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6390225412 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 2.65D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13diene_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.526219976 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0003 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 0.000000000 0.000649679 -0.071899146 2 6 0.000000000 -0.000649679 -0.071899146 3 6 0.000000000 0.052172418 0.020568172 4 6 0.000000000 -0.052172418 0.020568172 5 1 0.000000000 0.008046241 0.003106504 6 1 0.000000000 -0.008046241 0.003106504 7 1 0.000000000 -0.005647431 0.006715953 8 1 0.000000000 0.005647431 0.006715953 9 6 0.000000000 0.032469460 0.028373308 10 1 0.000546916 0.004439034 0.006567604 11 1 -0.000546916 0.004439034 0.006567604 12 6 0.000000000 -0.032469460 0.028373308 13 1 -0.000546916 -0.004439034 0.006567604 14 1 0.000546916 -0.004439034 0.006567604 ------------------------------------------------------------------- Cartesian Forces: Max 0.071899146 RMS 0.022309400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049753288 RMS 0.011895993 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.94D-02 DEPred=-5.25D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1377D-01 Trust test= 9.41D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02149 0.02152 0.02154 0.02154 Eigenvalues --- 0.02158 0.02161 0.04534 0.04757 0.06580 Eigenvalues --- 0.06886 0.10717 0.10746 0.11000 0.12991 Eigenvalues --- 0.15944 0.16000 0.16000 0.16001 0.22000 Eigenvalues --- 0.22022 0.22064 0.33709 0.33710 0.33725 Eigenvalues --- 0.33803 0.37256 0.37256 0.37256 0.37400 Eigenvalues --- 0.42232 0.43552 0.44121 0.46432 0.46455 Eigenvalues --- 0.51324 RFO step: Lambda=-3.32593463D-03 EMin= 2.14929131D-02 Quartic linear search produced a step of 0.89072. Iteration 1 RMS(Cart)= 0.04222511 RMS(Int)= 0.00087085 Iteration 2 RMS(Cart)= 0.00090101 RMS(Int)= 0.00051525 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051525 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55530 -0.03219 -0.07098 -0.02149 -0.09292 2.46238 R2 2.04938 -0.00814 -0.02546 -0.00338 -0.02884 2.02054 R3 2.74773 0.04073 0.09809 0.01356 0.11202 2.85975 R4 2.55530 -0.03219 -0.07098 -0.02149 -0.09292 2.46238 R5 2.04938 -0.00814 -0.02546 -0.00338 -0.02884 2.02054 R6 2.74773 0.04073 0.09809 0.01356 0.11202 2.85975 R7 2.70242 0.02942 0.05801 0.01709 0.07421 2.77664 R8 2.04938 -0.00863 -0.02571 -0.00571 -0.03142 2.01797 R9 2.04938 -0.00863 -0.02571 -0.00571 -0.03142 2.01797 R10 2.04306 0.00514 0.01909 -0.00518 0.01391 2.05697 R11 2.04306 0.00514 0.01909 -0.00518 0.01391 2.05697 R12 2.80384 0.04975 0.15061 -0.02985 0.12164 2.92548 R13 2.04306 0.00514 0.01909 -0.00518 0.01391 2.05697 R14 2.04306 0.00514 0.01909 -0.00518 0.01391 2.05697 A1 2.07990 -0.00092 -0.01280 0.02514 0.01251 2.09242 A2 2.12364 0.00770 0.02602 0.01669 0.04235 2.16599 A3 2.07964 -0.00678 -0.01321 -0.04183 -0.05487 2.02478 A4 2.07990 -0.00092 -0.01280 0.02514 0.01251 2.09242 A5 2.12364 0.00770 0.02602 0.01669 0.04235 2.16599 A6 2.07964 -0.00678 -0.01321 -0.04183 -0.05487 2.02478 A7 2.11097 0.00576 0.01477 -0.01013 0.00304 2.11401 A8 2.08479 -0.00125 -0.00865 0.02627 0.01843 2.10322 A9 2.08742 -0.00451 -0.00612 -0.01614 -0.02147 2.06596 A10 2.11097 0.00576 0.01477 -0.01013 0.00304 2.11401 A11 2.08479 -0.00125 -0.00865 0.02627 0.01843 2.10322 A12 2.08742 -0.00451 -0.00612 -0.01614 -0.02147 2.06596 A13 1.87024 0.00455 0.00524 0.02719 0.03254 1.90278 A14 1.87024 0.00455 0.00524 0.02719 0.03254 1.90278 A15 2.04858 -0.01346 -0.04079 -0.00656 -0.04539 2.00319 A16 1.87254 -0.00530 -0.03260 -0.01806 -0.05118 1.82136 A17 1.89755 0.00494 0.03026 -0.01527 0.01491 1.91245 A18 1.89755 0.00494 0.03026 -0.01527 0.01491 1.91245 A19 2.04858 -0.01346 -0.04079 -0.00656 -0.04539 2.00319 A20 1.87024 0.00455 0.00524 0.02719 0.03254 1.90278 A21 1.87024 0.00455 0.00524 0.02719 0.03254 1.90278 A22 1.89755 0.00494 0.03026 -0.01527 0.01491 1.91245 A23 1.89755 0.00494 0.03026 -0.01527 0.01491 1.91245 A24 1.87254 -0.00530 -0.03260 -0.01806 -0.05118 1.82136 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.13902 0.00086 0.01625 -0.00274 0.01345 2.15247 D7 -2.13902 -0.00086 -0.01625 0.00274 -0.01345 -2.15247 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.00257 0.00086 0.01625 -0.00274 0.01345 -0.98912 D10 1.00257 -0.00086 -0.01625 0.00274 -0.01345 0.98912 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.13902 0.00086 0.01625 -0.00274 0.01345 2.15247 D16 -2.13902 -0.00086 -0.01625 0.00274 -0.01345 -2.15247 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.00257 0.00086 0.01625 -0.00274 0.01345 -0.98912 D19 1.00257 -0.00086 -0.01625 0.00274 -0.01345 0.98912 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12496 -0.00045 -0.00338 -0.01910 -0.02234 -2.14729 D27 2.12496 0.00045 0.00338 0.01910 0.02234 2.14729 D28 -2.12496 -0.00045 -0.00338 -0.01910 -0.02234 -2.14729 D29 2.03327 -0.00090 -0.00676 -0.03821 -0.04467 1.98860 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.12496 0.00045 0.00338 0.01910 0.02234 2.14729 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.03327 0.00090 0.00676 0.03821 0.04467 -1.98860 Item Value Threshold Converged? Maximum Force 0.049753 0.000450 NO RMS Force 0.011896 0.000300 NO Maximum Displacement 0.105631 0.001800 NO RMS Displacement 0.042032 0.001200 NO Predicted change in Energy=-1.085470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.408190 -0.163013 2 6 0 0.000000 1.408190 -0.163013 3 6 0 0.000000 0.734666 -1.278483 4 6 0 0.000000 -0.734666 -1.278483 5 1 0 0.000000 -2.477166 -0.186097 6 1 0 0.000000 2.477166 -0.186097 7 1 0 0.000000 1.242085 -2.218086 8 1 0 0.000000 -1.242085 -2.218086 9 6 0 0.000000 0.774048 1.211027 10 1 0 0.859828 1.138749 1.770062 11 1 0 -0.859828 1.138749 1.770062 12 6 0 0.000000 -0.774048 1.211027 13 1 0 -0.859828 -1.138749 1.770062 14 1 0 0.859828 -1.138749 1.770062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816380 0.000000 3 C 2.415803 1.303038 0.000000 4 C 1.303038 2.415803 1.469332 0.000000 5 H 1.069225 3.885424 3.392517 2.056602 0.000000 6 H 3.885424 1.069225 2.056602 3.392517 4.954332 7 H 3.353697 2.061775 1.067861 2.188698 4.238137 8 H 2.061775 3.353697 2.188698 1.067861 2.377900 9 C 2.578788 1.513314 2.489821 2.910992 3.538693 10 H 3.311039 2.132764 3.193151 3.680029 4.200084 11 H 3.311039 2.132764 3.193151 3.680029 4.200084 12 C 1.513314 2.578788 2.910992 2.489821 2.202853 13 H 2.132764 3.311039 3.680029 3.193151 2.521353 14 H 2.132764 3.311039 3.680029 3.193151 2.521353 6 7 8 9 10 6 H 0.000000 7 H 2.377900 0.000000 8 H 4.238137 2.484170 0.000000 9 C 2.202853 3.460906 3.977890 0.000000 10 H 2.521353 4.081091 4.723664 1.088500 0.000000 11 H 2.521353 4.081091 4.723664 1.088500 1.719657 12 C 3.538693 3.977890 3.460906 1.548097 2.170396 13 H 4.200084 4.723664 4.081091 2.170396 2.853808 14 H 4.200084 4.723664 4.081091 2.170396 2.277498 11 12 13 14 11 H 0.000000 12 C 2.170396 0.000000 13 H 2.277498 1.088500 0.000000 14 H 2.853808 1.088500 1.719657 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.408190 0.151791 2 6 0 0.000000 -1.408190 0.151791 3 6 0 0.000000 -0.734666 1.267261 4 6 0 0.000000 0.734666 1.267261 5 1 0 0.000000 2.477166 0.174875 6 1 0 0.000000 -2.477166 0.174875 7 1 0 0.000000 -1.242085 2.206865 8 1 0 0.000000 1.242085 2.206865 9 6 0 0.000000 -0.774048 -1.222248 10 1 0 0.859828 -1.138749 -1.781283 11 1 0 -0.859828 -1.138749 -1.781283 12 6 0 0.000000 0.774048 -1.222248 13 1 0 -0.859828 1.138749 -1.781283 14 1 0 0.859828 1.138749 -1.781283 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1249449 5.0271204 2.6160853 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3661014994 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 2.89D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13diene_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.538402520 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0010 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 0.000000000 -0.012844398 0.017289226 2 6 0.000000000 0.012844398 0.017289226 3 6 0.000000000 -0.010269437 -0.013879936 4 6 0.000000000 0.010269437 -0.013879936 5 1 0.000000000 -0.004359425 0.001280372 6 1 0.000000000 0.004359425 0.001280372 7 1 0.000000000 0.000971156 -0.003811702 8 1 0.000000000 -0.000971156 -0.003811702 9 6 0.000000000 0.006953877 0.006289343 10 1 0.000793634 -0.000479911 -0.003583651 11 1 -0.000793634 -0.000479911 -0.003583651 12 6 0.000000000 -0.006953877 0.006289343 13 1 -0.000793634 0.000479911 -0.003583651 14 1 0.000793634 0.000479911 -0.003583651 ------------------------------------------------------------------- Cartesian Forces: Max 0.017289226 RMS 0.006595250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022204518 RMS 0.004268022 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.22D-02 DEPred=-1.09D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 8.4853D-01 9.5123D-01 Trust test= 1.12D+00 RLast= 3.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02152 0.02154 0.02155 Eigenvalues --- 0.02158 0.02161 0.04614 0.04805 0.06585 Eigenvalues --- 0.06935 0.10440 0.10496 0.10825 0.12792 Eigenvalues --- 0.15519 0.16000 0.16000 0.16001 0.21927 Eigenvalues --- 0.22000 0.22279 0.33686 0.33709 0.33725 Eigenvalues --- 0.34106 0.36193 0.37256 0.37256 0.37256 Eigenvalues --- 0.37546 0.42214 0.44372 0.46457 0.47087 Eigenvalues --- 0.55113 RFO step: Lambda=-2.16180662D-03 EMin= 2.14944657D-02 Quartic linear search produced a step of -0.13465. Iteration 1 RMS(Cart)= 0.01364251 RMS(Int)= 0.00006582 Iteration 2 RMS(Cart)= 0.00007173 RMS(Int)= 0.00003637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003637 ClnCor: largest displacement from symmetrization is 1.90D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46238 0.02220 0.01251 0.02546 0.03800 2.50039 R2 2.02054 0.00433 0.00388 0.00608 0.00996 2.03050 R3 2.85975 0.00069 -0.01508 0.02037 0.00526 2.86501 R4 2.46238 0.02220 0.01251 0.02546 0.03800 2.50039 R5 2.02054 0.00433 0.00388 0.00608 0.00996 2.03050 R6 2.85975 0.00069 -0.01508 0.02037 0.00526 2.86501 R7 2.77664 0.00436 -0.00999 0.02136 0.01143 2.78806 R8 2.01797 0.00382 0.00423 0.00436 0.00859 2.02655 R9 2.01797 0.00382 0.00423 0.00436 0.00859 2.02655 R10 2.05697 -0.00137 -0.00187 -0.00066 -0.00253 2.05444 R11 2.05697 -0.00137 -0.00187 -0.00066 -0.00253 2.05444 R12 2.92548 0.00954 -0.01638 0.03888 0.02243 2.94791 R13 2.05697 -0.00137 -0.00187 -0.00066 -0.00253 2.05444 R14 2.05697 -0.00137 -0.00187 -0.00066 -0.00253 2.05444 A1 2.09242 0.00323 -0.00168 0.01567 0.01398 2.10640 A2 2.16599 -0.00369 -0.00570 -0.00618 -0.01186 2.15413 A3 2.02478 0.00046 0.00739 -0.00950 -0.00212 2.02266 A4 2.09242 0.00323 -0.00168 0.01567 0.01398 2.10640 A5 2.16599 -0.00369 -0.00570 -0.00618 -0.01186 2.15413 A6 2.02478 0.00046 0.00739 -0.00950 -0.00212 2.02266 A7 2.11401 0.00021 -0.00041 0.00429 0.00399 2.11799 A8 2.10322 0.00086 -0.00248 0.00605 0.00351 2.10673 A9 2.06596 -0.00107 0.00289 -0.01034 -0.00750 2.05846 A10 2.11401 0.00021 -0.00041 0.00429 0.00399 2.11799 A11 2.10322 0.00086 -0.00248 0.00605 0.00351 2.10673 A12 2.06596 -0.00107 0.00289 -0.01034 -0.00750 2.05846 A13 1.90278 -0.00240 -0.00438 -0.01064 -0.01501 1.88777 A14 1.90278 -0.00240 -0.00438 -0.01064 -0.01501 1.88777 A15 2.00319 0.00348 0.00611 0.00189 0.00788 2.01106 A16 1.82136 0.00214 0.00689 0.01261 0.01942 1.84078 A17 1.91245 -0.00048 -0.00201 0.00386 0.00184 1.91430 A18 1.91245 -0.00048 -0.00201 0.00386 0.00184 1.91430 A19 2.00319 0.00348 0.00611 0.00189 0.00788 2.01106 A20 1.90278 -0.00240 -0.00438 -0.01064 -0.01501 1.88777 A21 1.90278 -0.00240 -0.00438 -0.01064 -0.01501 1.88777 A22 1.91245 -0.00048 -0.00201 0.00386 0.00184 1.91430 A23 1.91245 -0.00048 -0.00201 0.00386 0.00184 1.91430 A24 1.82136 0.00214 0.00689 0.01261 0.01942 1.84078 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15247 0.00000 -0.00181 -0.00186 -0.00369 2.14879 D7 -2.15247 0.00000 0.00181 0.00186 0.00369 -2.14879 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98912 0.00000 -0.00181 -0.00186 -0.00369 -0.99281 D10 0.98912 0.00000 0.00181 0.00186 0.00369 0.99281 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.15247 0.00000 -0.00181 -0.00186 -0.00369 2.14879 D16 -2.15247 0.00000 0.00181 0.00186 0.00369 -2.14879 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.98912 0.00000 -0.00181 -0.00186 -0.00369 -0.99281 D19 0.98912 0.00000 0.00181 0.00186 0.00369 0.99281 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14729 0.00102 0.00301 0.00964 0.01266 -2.13463 D27 2.14729 -0.00102 -0.00301 -0.00964 -0.01266 2.13463 D28 -2.14729 0.00102 0.00301 0.00964 0.01266 -2.13463 D29 1.98860 0.00203 0.00601 0.01928 0.02533 2.01393 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.14729 -0.00102 -0.00301 -0.00964 -0.01266 2.13463 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -1.98860 -0.00203 -0.00601 -0.01928 -0.02533 -2.01393 Item Value Threshold Converged? Maximum Force 0.022205 0.000450 NO RMS Force 0.004268 0.000300 NO Maximum Displacement 0.044171 0.001800 NO RMS Displacement 0.013652 0.001200 NO Predicted change in Energy=-1.380443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.426117 -0.154781 2 6 0 0.000000 1.426117 -0.154781 3 6 0 0.000000 0.737690 -1.284731 4 6 0 0.000000 -0.737690 -1.284731 5 1 0 0.000000 -2.500540 -0.167240 6 1 0 0.000000 2.500540 -0.167240 7 1 0 0.000000 1.240177 -2.232128 8 1 0 0.000000 -1.240177 -2.232128 9 6 0 0.000000 0.779984 1.216739 10 1 0 0.865204 1.146122 1.763806 11 1 0 -0.865204 1.146122 1.763806 12 6 0 0.000000 -0.779984 1.216739 13 1 0 -0.865204 -1.146122 1.763806 14 1 0 0.865204 -1.146122 1.763806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852235 0.000000 3 C 2.441076 1.323148 0.000000 4 C 1.323148 2.441076 1.475380 0.000000 5 H 1.074495 3.926678 3.425627 2.087205 0.000000 6 H 3.926678 1.074495 2.087205 3.425627 5.001081 7 H 3.380014 2.085652 1.072406 2.193062 4.272789 8 H 2.085652 3.380014 2.193062 1.072406 2.419147 9 C 2.597682 1.516098 2.501827 2.925865 3.560511 10 H 3.323548 2.123194 3.195148 3.686584 4.216120 11 H 3.323548 2.123194 3.195148 3.686584 4.216120 12 C 1.516098 2.597682 2.925865 2.501827 2.208101 13 H 2.123194 3.323548 3.686584 3.195148 2.512363 14 H 2.123194 3.323548 3.686584 3.195148 2.512363 6 7 8 9 10 6 H 0.000000 7 H 2.419147 0.000000 8 H 4.272789 2.480355 0.000000 9 C 2.208101 3.479433 3.996965 0.000000 10 H 2.512363 4.089610 4.733972 1.087161 0.000000 11 H 2.512363 4.089610 4.733972 1.087161 1.730409 12 C 3.560511 3.996965 3.479433 1.559968 2.181226 13 H 4.216120 4.733972 4.089610 2.181226 2.872054 14 H 4.216120 4.733972 4.089610 2.181226 2.292244 11 12 13 14 11 H 0.000000 12 C 2.181226 0.000000 13 H 2.292244 1.087161 0.000000 14 H 2.872054 1.087161 1.730409 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.426117 0.145308 2 6 0 0.000000 -1.426117 0.145308 3 6 0 0.000000 -0.737690 1.275258 4 6 0 0.000000 0.737690 1.275258 5 1 0 0.000000 2.500540 0.157768 6 1 0 0.000000 -2.500540 0.157768 7 1 0 0.000000 -1.240177 2.222655 8 1 0 0.000000 1.240177 2.222655 9 6 0 0.000000 -0.779984 -1.226211 10 1 0 0.865204 -1.146122 -1.773279 11 1 0 -0.865204 -1.146122 -1.773279 12 6 0 0.000000 0.779984 -1.226211 13 1 0 -0.865204 1.146122 -1.773279 14 1 0 0.865204 1.146122 -1.773279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0291674 4.9909513 2.5822433 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9757408924 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 3.09D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13diene_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.539562675 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0018 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 0.000000000 0.002904996 -0.004756782 2 6 0.000000000 -0.002904996 -0.004756782 3 6 0.000000000 0.001434517 0.005535098 4 6 0.000000000 -0.001434517 0.005535098 5 1 0.000000000 0.000186469 -0.000384121 6 1 0.000000000 -0.000186469 -0.000384121 7 1 0.000000000 0.000107321 -0.000174136 8 1 0.000000000 -0.000107321 -0.000174136 9 6 0.000000000 0.003331199 0.001739654 10 1 0.000138860 -0.001079455 -0.000979856 11 1 -0.000138860 -0.001079455 -0.000979856 12 6 0.000000000 -0.003331199 0.001739654 13 1 -0.000138860 0.001079455 -0.000979856 14 1 0.000138860 0.001079455 -0.000979856 ------------------------------------------------------------------- Cartesian Forces: Max 0.005535098 RMS 0.001980835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005938437 RMS 0.001091069 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-03 DEPred=-1.38D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.4270D+00 2.7863D-01 Trust test= 8.40D-01 RLast= 9.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02153 0.02154 0.02155 Eigenvalues --- 0.02158 0.02161 0.04620 0.04813 0.06398 Eigenvalues --- 0.06575 0.10491 0.10520 0.11131 0.12809 Eigenvalues --- 0.15606 0.16000 0.16000 0.16004 0.21789 Eigenvalues --- 0.21968 0.22000 0.33466 0.33709 0.33712 Eigenvalues --- 0.33725 0.35597 0.37256 0.37256 0.37256 Eigenvalues --- 0.38395 0.42313 0.44526 0.46457 0.46678 Eigenvalues --- 0.69466 RFO step: Lambda=-1.30509916D-04 EMin= 2.14944427D-02 Quartic linear search produced a step of -0.12890. Iteration 1 RMS(Cart)= 0.00338576 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 ClnCor: largest displacement from symmetrization is 8.80D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50039 -0.00594 -0.00490 -0.00380 -0.00870 2.49169 R2 2.03050 -0.00018 -0.00128 0.00153 0.00025 2.03075 R3 2.86501 -0.00040 -0.00068 0.00086 0.00018 2.86519 R4 2.50039 -0.00594 -0.00490 -0.00380 -0.00870 2.49169 R5 2.03050 -0.00018 -0.00128 0.00153 0.00025 2.03075 R6 2.86501 -0.00040 -0.00068 0.00086 0.00018 2.86519 R7 2.78806 -0.00107 -0.00147 -0.00020 -0.00167 2.78639 R8 2.02655 0.00020 -0.00111 0.00226 0.00115 2.02770 R9 2.02655 0.00020 -0.00111 0.00226 0.00115 2.02770 R10 2.05444 -0.00075 0.00033 -0.00224 -0.00191 2.05252 R11 2.05444 -0.00075 0.00033 -0.00224 -0.00191 2.05252 R12 2.94791 0.00070 -0.00289 0.00701 0.00412 2.95203 R13 2.05444 -0.00075 0.00033 -0.00224 -0.00191 2.05252 R14 2.05444 -0.00075 0.00033 -0.00224 -0.00191 2.05252 A1 2.10640 -0.00027 -0.00180 0.00099 -0.00082 2.10558 A2 2.15413 -0.00024 0.00153 -0.00301 -0.00148 2.15265 A3 2.02266 0.00051 0.00027 0.00202 0.00229 2.02495 A4 2.10640 -0.00027 -0.00180 0.00099 -0.00082 2.10558 A5 2.15413 -0.00024 0.00153 -0.00301 -0.00148 2.15265 A6 2.02266 0.00051 0.00027 0.00202 0.00229 2.02495 A7 2.11799 0.00094 -0.00051 0.00291 0.00240 2.12039 A8 2.10673 -0.00048 -0.00045 -0.00041 -0.00087 2.10587 A9 2.05846 -0.00046 0.00097 -0.00250 -0.00153 2.05693 A10 2.11799 0.00094 -0.00051 0.00291 0.00240 2.12039 A11 2.10673 -0.00048 -0.00045 -0.00041 -0.00087 2.10587 A12 2.05846 -0.00046 0.00097 -0.00250 -0.00153 2.05693 A13 1.88777 0.00036 0.00193 -0.00232 -0.00040 1.88737 A14 1.88777 0.00036 0.00193 -0.00232 -0.00040 1.88737 A15 2.01106 -0.00069 -0.00102 0.00010 -0.00092 2.01014 A16 1.84078 0.00069 -0.00250 0.01301 0.01052 1.85130 A17 1.91430 -0.00029 -0.00024 -0.00358 -0.00382 1.91047 A18 1.91430 -0.00029 -0.00024 -0.00358 -0.00382 1.91047 A19 2.01106 -0.00069 -0.00102 0.00010 -0.00092 2.01014 A20 1.88777 0.00036 0.00193 -0.00232 -0.00040 1.88737 A21 1.88777 0.00036 0.00193 -0.00232 -0.00040 1.88737 A22 1.91430 -0.00029 -0.00024 -0.00358 -0.00382 1.91047 A23 1.91430 -0.00029 -0.00024 -0.00358 -0.00382 1.91047 A24 1.84078 0.00069 -0.00250 0.01301 0.01052 1.85130 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14879 -0.00058 0.00048 -0.00642 -0.00594 2.14284 D7 -2.14879 0.00058 -0.00048 0.00642 0.00594 -2.14284 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.99281 -0.00058 0.00048 -0.00642 -0.00594 -0.99875 D10 0.99281 0.00058 -0.00048 0.00642 0.00594 0.99875 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.14879 -0.00058 0.00048 -0.00642 -0.00594 2.14284 D16 -2.14879 0.00058 -0.00048 0.00642 0.00594 -2.14284 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.99281 -0.00058 0.00048 -0.00642 -0.00594 -0.99875 D19 0.99281 0.00058 -0.00048 0.00642 0.00594 0.99875 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.13463 0.00025 -0.00163 0.00580 0.00417 -2.13046 D27 2.13463 -0.00025 0.00163 -0.00580 -0.00417 2.13046 D28 -2.13463 0.00025 -0.00163 0.00580 0.00417 -2.13046 D29 2.01393 0.00051 -0.00326 0.01160 0.00833 2.02226 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.13463 -0.00025 0.00163 -0.00580 -0.00417 2.13046 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.01393 -0.00051 0.00326 -0.01160 -0.00833 -2.02226 Item Value Threshold Converged? Maximum Force 0.005938 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.010090 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-9.269217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.425980 -0.155022 2 6 0 0.000000 1.425980 -0.155022 3 6 0 0.000000 0.737248 -1.279392 4 6 0 0.000000 -0.737248 -1.279392 5 1 0 0.000000 -2.500490 -0.170939 6 1 0 0.000000 2.500490 -0.170939 7 1 0 0.000000 1.238568 -2.228094 8 1 0 0.000000 -1.238568 -2.228094 9 6 0 0.000000 0.781073 1.217179 10 1 0 0.867847 1.142958 1.760870 11 1 0 -0.867847 1.142958 1.760870 12 6 0 0.000000 -0.781073 1.217179 13 1 0 -0.867847 -1.142958 1.760870 14 1 0 0.867847 -1.142958 1.760870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851960 0.000000 3 C 2.437983 1.318544 0.000000 4 C 1.318544 2.437983 1.474496 0.000000 5 H 1.074628 3.926503 3.422224 2.082712 0.000000 6 H 3.926503 1.074628 2.082712 3.422224 5.000980 7 H 3.376010 2.081526 1.073014 2.191777 4.267603 8 H 2.081526 3.376010 2.191777 1.073014 2.413366 9 C 2.598850 1.516193 2.496955 2.922014 3.563079 10 H 3.320127 2.122240 3.187624 3.678522 4.214233 11 H 3.320127 2.122240 3.187624 3.678522 4.214233 12 C 1.516193 2.598850 2.922014 2.496955 2.209812 13 H 2.122240 3.320127 3.678522 3.187624 2.515540 14 H 2.122240 3.320127 3.678522 3.187624 2.515540 6 7 8 9 10 6 H 0.000000 7 H 2.413366 0.000000 8 H 4.267603 2.477135 0.000000 9 C 2.209812 3.475516 3.993602 0.000000 10 H 2.515540 4.083398 4.726167 1.086148 0.000000 11 H 2.515540 4.083398 4.726167 1.086148 1.735693 12 C 3.563079 3.993602 3.475516 1.562146 2.179599 13 H 4.214233 4.726167 4.083398 2.179599 2.870199 14 H 4.214233 4.726167 4.083398 2.179599 2.285916 11 12 13 14 11 H 0.000000 12 C 2.179599 0.000000 13 H 2.285916 1.086148 0.000000 14 H 2.870199 1.086148 1.735693 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.425980 0.146809 2 6 0 0.000000 -1.425980 0.146809 3 6 0 0.000000 -0.737248 1.271178 4 6 0 0.000000 0.737248 1.271178 5 1 0 0.000000 2.500490 0.162726 6 1 0 0.000000 -2.500490 0.162726 7 1 0 0.000000 -1.238568 2.219880 8 1 0 0.000000 1.238568 2.219880 9 6 0 0.000000 -0.781073 -1.225393 10 1 0 0.867847 -1.142958 -1.769084 11 1 0 -0.867847 -1.142958 -1.769084 12 6 0 0.000000 0.781073 -1.225393 13 1 0 -0.867847 1.142958 -1.769084 14 1 0 0.867847 1.142958 -1.769084 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0293432 5.0082079 2.5873905 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1811407249 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 3.05D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13diene_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.539664038 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0017 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 0.000000000 0.000167764 -0.000091650 2 6 0.000000000 -0.000167764 -0.000091650 3 6 0.000000000 -0.000371428 -0.000155933 4 6 0.000000000 0.000371428 -0.000155933 5 1 0.000000000 0.000248307 -0.000017533 6 1 0.000000000 -0.000248307 -0.000017533 7 1 0.000000000 -0.000165085 0.000067533 8 1 0.000000000 0.000165085 0.000067533 9 6 0.000000000 0.001730553 0.000512094 10 1 -0.000076472 -0.000345908 -0.000157256 11 1 0.000076472 -0.000345908 -0.000157256 12 6 0.000000000 -0.001730553 0.000512094 13 1 0.000076472 0.000345908 -0.000157256 14 1 -0.000076472 0.000345908 -0.000157256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730553 RMS 0.000428181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761319 RMS 0.000178287 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-04 DEPred=-9.27D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.4270D+00 9.4646D-02 Trust test= 1.09D+00 RLast= 3.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02153 0.02154 0.02155 Eigenvalues --- 0.02158 0.02161 0.04642 0.04838 0.05949 Eigenvalues --- 0.06595 0.10459 0.10492 0.10494 0.12787 Eigenvalues --- 0.15609 0.15948 0.16000 0.16000 0.21987 Eigenvalues --- 0.22000 0.22739 0.33458 0.33709 0.33725 Eigenvalues --- 0.33737 0.35018 0.37256 0.37256 0.37256 Eigenvalues --- 0.38514 0.42320 0.43872 0.46431 0.46457 Eigenvalues --- 0.71342 RFO step: Lambda=-9.99587029D-06 EMin= 2.14945535D-02 Quartic linear search produced a step of 0.10891. Iteration 1 RMS(Cart)= 0.00097026 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 7.71D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49169 0.00000 -0.00095 0.00074 -0.00020 2.49148 R2 2.03075 -0.00025 0.00003 -0.00075 -0.00072 2.03003 R3 2.86519 0.00006 0.00002 0.00058 0.00060 2.86579 R4 2.49169 0.00000 -0.00095 0.00074 -0.00020 2.49148 R5 2.03075 -0.00025 0.00003 -0.00075 -0.00072 2.03003 R6 2.86519 0.00006 0.00002 0.00058 0.00060 2.86579 R7 2.78639 -0.00068 -0.00018 -0.00136 -0.00154 2.78485 R8 2.02770 -0.00014 0.00013 -0.00045 -0.00032 2.02738 R9 2.02770 -0.00014 0.00013 -0.00045 -0.00032 2.02738 R10 2.05252 -0.00026 -0.00021 -0.00068 -0.00088 2.05164 R11 2.05252 -0.00026 -0.00021 -0.00068 -0.00088 2.05164 R12 2.95203 0.00076 0.00045 0.00255 0.00300 2.95503 R13 2.05252 -0.00026 -0.00021 -0.00068 -0.00088 2.05164 R14 2.05252 -0.00026 -0.00021 -0.00068 -0.00088 2.05164 A1 2.10558 -0.00013 -0.00009 -0.00049 -0.00058 2.10500 A2 2.15265 0.00022 -0.00016 0.00116 0.00100 2.15365 A3 2.02495 -0.00009 0.00025 -0.00067 -0.00042 2.02453 A4 2.10558 -0.00013 -0.00009 -0.00049 -0.00058 2.10500 A5 2.15265 0.00022 -0.00016 0.00116 0.00100 2.15365 A6 2.02495 -0.00009 0.00025 -0.00067 -0.00042 2.02453 A7 2.12039 0.00004 0.00026 -0.00025 0.00001 2.12040 A8 2.10587 0.00010 -0.00009 0.00104 0.00094 2.10681 A9 2.05693 -0.00013 -0.00017 -0.00078 -0.00095 2.05598 A10 2.12039 0.00004 0.00026 -0.00025 0.00001 2.12040 A11 2.10587 0.00010 -0.00009 0.00104 0.00094 2.10681 A12 2.05693 -0.00013 -0.00017 -0.00078 -0.00095 2.05598 A13 1.88737 0.00020 -0.00004 0.00116 0.00112 1.88849 A14 1.88737 0.00020 -0.00004 0.00116 0.00112 1.88849 A15 2.01014 -0.00026 -0.00010 -0.00091 -0.00101 2.00913 A16 1.85130 0.00012 0.00115 0.00184 0.00299 1.85429 A17 1.91047 -0.00011 -0.00042 -0.00148 -0.00190 1.90857 A18 1.91047 -0.00011 -0.00042 -0.00148 -0.00190 1.90857 A19 2.01014 -0.00026 -0.00010 -0.00091 -0.00101 2.00913 A20 1.88737 0.00020 -0.00004 0.00116 0.00112 1.88849 A21 1.88737 0.00020 -0.00004 0.00116 0.00112 1.88849 A22 1.91047 -0.00011 -0.00042 -0.00148 -0.00190 1.90857 A23 1.91047 -0.00011 -0.00042 -0.00148 -0.00190 1.90857 A24 1.85130 0.00012 0.00115 0.00184 0.00299 1.85429 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14284 -0.00017 -0.00065 -0.00167 -0.00232 2.14053 D7 -2.14284 0.00017 0.00065 0.00167 0.00232 -2.14053 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.99875 -0.00017 -0.00065 -0.00167 -0.00232 -1.00107 D10 0.99875 0.00017 0.00065 0.00167 0.00232 1.00107 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.14284 -0.00017 -0.00065 -0.00167 -0.00232 2.14053 D16 -2.14284 0.00017 0.00065 0.00167 0.00232 -2.14053 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.99875 -0.00017 -0.00065 -0.00167 -0.00232 -1.00107 D19 0.99875 0.00017 0.00065 0.00167 0.00232 1.00107 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.13046 0.00001 0.00045 0.00027 0.00072 -2.12974 D27 2.13046 -0.00001 -0.00045 -0.00027 -0.00072 2.12974 D28 -2.13046 0.00001 0.00045 0.00027 0.00072 -2.12974 D29 2.02226 0.00002 0.00091 0.00054 0.00145 2.02371 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.13046 -0.00001 -0.00045 -0.00027 -0.00072 2.12974 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.02226 -0.00002 -0.00091 -0.00054 -0.00145 -2.02371 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-6.026486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.425523 -0.155174 2 6 0 0.000000 1.425523 -0.155174 3 6 0 0.000000 0.736840 -1.279447 4 6 0 0.000000 -0.736840 -1.279447 5 1 0 0.000000 -2.499641 -0.171716 6 1 0 0.000000 2.499641 -0.171716 7 1 0 0.000000 1.237180 -2.228473 8 1 0 0.000000 -1.237180 -2.228473 9 6 0 0.000000 0.781867 1.217965 10 1 0 0.868446 1.141649 1.761159 11 1 0 -0.868446 1.141649 1.761159 12 6 0 0.000000 -0.781867 1.217965 13 1 0 -0.868446 -1.141649 1.761159 14 1 0 0.868446 -1.141649 1.761159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851047 0.000000 3 C 2.437172 1.318436 0.000000 4 C 1.318436 2.437172 1.473680 0.000000 5 H 1.074245 3.925200 3.420801 2.081955 0.000000 6 H 3.925200 1.074245 2.081955 3.420801 4.999283 7 H 3.374694 2.081837 1.072843 2.190298 4.265452 8 H 2.081837 3.374694 2.190298 1.072843 2.413309 9 C 2.599631 1.516511 2.497818 2.922933 3.563637 10 H 3.319172 2.122997 3.188001 3.678070 4.212980 11 H 3.319172 2.122997 3.188001 3.678070 4.212980 12 C 1.516511 2.599631 2.922933 2.497818 2.209517 13 H 2.122997 3.319172 3.678070 3.188001 2.516813 14 H 2.122997 3.319172 3.678070 3.188001 2.516813 6 7 8 9 10 6 H 0.000000 7 H 2.413309 0.000000 8 H 4.265452 2.474360 0.000000 9 C 2.209517 3.476384 3.994307 0.000000 10 H 2.516813 4.084175 4.725483 1.085680 0.000000 11 H 2.516813 4.084175 4.725483 1.085680 1.736893 12 C 3.563637 3.994307 3.476384 1.563733 2.179259 13 H 4.212980 4.725483 4.084175 2.179259 2.868841 14 H 4.212980 4.725483 4.084175 2.179259 2.283298 11 12 13 14 11 H 0.000000 12 C 2.179259 0.000000 13 H 2.283298 1.085680 0.000000 14 H 2.868841 1.085680 1.736893 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.425523 0.147092 2 6 0 0.000000 -1.425523 0.147092 3 6 0 0.000000 -0.736840 1.271365 4 6 0 0.000000 0.736840 1.271365 5 1 0 0.000000 2.499641 0.163634 6 1 0 0.000000 -2.499641 0.163634 7 1 0 0.000000 -1.237180 2.220391 8 1 0 0.000000 1.237180 2.220391 9 6 0 0.000000 -0.781867 -1.226047 10 1 0 0.868446 -1.141649 -1.769241 11 1 0 -0.868446 -1.141649 -1.769241 12 6 0 0.000000 0.781867 -1.226047 13 1 0 -0.868446 1.141649 -1.769241 14 1 0 0.868446 1.141649 -1.769241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0313098 5.0050513 2.5871790 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1789098233 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 3.05D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13diene_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.539670310 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0017 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 0.000000000 0.000006327 0.000201570 2 6 0.000000000 -0.000006327 0.000201570 3 6 0.000000000 -0.000273405 -0.000069344 4 6 0.000000000 0.000273405 -0.000069344 5 1 0.000000000 -0.000071138 -0.000006637 6 1 0.000000000 0.000071138 -0.000006637 7 1 0.000000000 0.000055091 0.000037761 8 1 0.000000000 -0.000055091 0.000037761 9 6 0.000000000 0.000501174 -0.000165845 10 1 -0.000021052 0.000015759 0.000001248 11 1 0.000021052 0.000015759 0.000001248 12 6 0.000000000 -0.000501174 -0.000165845 13 1 0.000021052 -0.000015759 0.000001248 14 1 -0.000021052 -0.000015759 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501174 RMS 0.000139704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479270 RMS 0.000071301 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.27D-06 DEPred=-6.03D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.4270D+00 3.1705D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02149 0.02150 0.02153 0.02154 0.02155 Eigenvalues --- 0.02159 0.02161 0.04652 0.04848 0.06030 Eigenvalues --- 0.06606 0.10364 0.10441 0.10477 0.12777 Eigenvalues --- 0.15754 0.16000 0.16000 0.16355 0.21992 Eigenvalues --- 0.22000 0.23576 0.31315 0.33709 0.33725 Eigenvalues --- 0.33790 0.35162 0.37256 0.37256 0.37256 Eigenvalues --- 0.38061 0.41526 0.42318 0.46458 0.48213 Eigenvalues --- 0.69883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76327077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04728 -0.04728 Iteration 1 RMS(Cart)= 0.00022902 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.18D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49148 0.00009 -0.00001 0.00008 0.00007 2.49155 R2 2.03003 0.00007 -0.00003 0.00021 0.00017 2.03020 R3 2.86579 -0.00017 0.00003 -0.00034 -0.00031 2.86548 R4 2.49148 0.00009 -0.00001 0.00008 0.00007 2.49155 R5 2.03003 0.00007 -0.00003 0.00021 0.00017 2.03020 R6 2.86579 -0.00017 0.00003 -0.00034 -0.00031 2.86548 R7 2.78485 -0.00010 -0.00007 -0.00029 -0.00036 2.78449 R8 2.02738 -0.00001 -0.00002 -0.00002 -0.00003 2.02734 R9 2.02738 -0.00001 -0.00002 -0.00002 -0.00003 2.02734 R10 2.05164 -0.00001 -0.00004 -0.00009 -0.00013 2.05150 R11 2.05164 -0.00001 -0.00004 -0.00009 -0.00013 2.05150 R12 2.95503 0.00048 0.00014 0.00123 0.00137 2.95640 R13 2.05164 -0.00001 -0.00004 -0.00009 -0.00013 2.05150 R14 2.05164 -0.00001 -0.00004 -0.00009 -0.00013 2.05150 A1 2.10500 0.00001 -0.00003 0.00008 0.00005 2.10505 A2 2.15365 -0.00004 0.00005 -0.00019 -0.00014 2.15351 A3 2.02453 0.00003 -0.00002 0.00011 0.00009 2.02462 A4 2.10500 0.00001 -0.00003 0.00008 0.00005 2.10505 A5 2.15365 -0.00004 0.00005 -0.00019 -0.00014 2.15351 A6 2.02453 0.00003 -0.00002 0.00011 0.00009 2.02462 A7 2.12040 0.00006 0.00000 0.00022 0.00023 2.12062 A8 2.10681 -0.00010 0.00004 -0.00049 -0.00045 2.10636 A9 2.05598 0.00004 -0.00004 0.00027 0.00022 2.05620 A10 2.12040 0.00006 0.00000 0.00022 0.00023 2.12062 A11 2.10681 -0.00010 0.00004 -0.00049 -0.00045 2.10636 A12 2.05598 0.00004 -0.00004 0.00027 0.00022 2.05620 A13 1.88849 0.00000 0.00005 0.00001 0.00006 1.88855 A14 1.88849 0.00000 0.00005 0.00001 0.00006 1.88855 A15 2.00913 -0.00002 -0.00005 -0.00004 -0.00009 2.00905 A16 1.85429 -0.00002 0.00014 0.00008 0.00022 1.85451 A17 1.90857 0.00002 -0.00009 -0.00002 -0.00011 1.90846 A18 1.90857 0.00002 -0.00009 -0.00002 -0.00011 1.90846 A19 2.00913 -0.00002 -0.00005 -0.00004 -0.00009 2.00905 A20 1.88849 0.00000 0.00005 0.00001 0.00006 1.88855 A21 1.88849 0.00000 0.00005 0.00001 0.00006 1.88855 A22 1.90857 0.00002 -0.00009 -0.00002 -0.00011 1.90846 A23 1.90857 0.00002 -0.00009 -0.00002 -0.00011 1.90846 A24 1.85429 -0.00002 0.00014 0.00008 0.00022 1.85451 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14053 0.00001 -0.00011 -0.00005 -0.00016 2.14037 D7 -2.14053 -0.00001 0.00011 0.00005 0.00016 -2.14037 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.00107 0.00001 -0.00011 -0.00005 -0.00016 -1.00122 D10 1.00107 -0.00001 0.00011 0.00005 0.00016 1.00122 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.14053 0.00001 -0.00011 -0.00005 -0.00016 2.14037 D16 -2.14053 -0.00001 0.00011 0.00005 0.00016 -2.14037 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.00107 0.00001 -0.00011 -0.00005 -0.00016 -1.00122 D19 1.00107 -0.00001 0.00011 0.00005 0.00016 1.00122 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12974 0.00000 0.00003 0.00003 0.00007 -2.12967 D27 2.12974 0.00000 -0.00003 -0.00003 -0.00007 2.12967 D28 -2.12974 0.00000 0.00003 0.00003 0.00007 -2.12967 D29 2.02371 0.00000 0.00007 0.00006 0.00013 2.02384 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.12974 0.00000 -0.00003 -0.00003 -0.00007 2.12967 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.02371 0.00000 -0.00007 -0.00006 -0.00013 -2.02384 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.810980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.425700 -0.155141 2 6 0 0.000000 1.425700 -0.155141 3 6 0 0.000000 0.736745 -1.279289 4 6 0 0.000000 -0.736745 -1.279289 5 1 0 0.000000 -2.499906 -0.171872 6 1 0 0.000000 2.499906 -0.171872 7 1 0 0.000000 1.237287 -2.228188 8 1 0 0.000000 -1.237287 -2.228188 9 6 0 0.000000 0.782229 1.217905 10 1 0 0.868460 1.141871 1.761028 11 1 0 -0.868460 1.141871 1.761028 12 6 0 0.000000 -0.782229 1.217905 13 1 0 -0.868460 -1.141871 1.761028 14 1 0 0.868460 -1.141871 1.761028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851400 0.000000 3 C 2.437186 1.318471 0.000000 4 C 1.318471 2.437186 1.473490 0.000000 5 H 1.074337 3.925642 3.420860 2.082092 0.000000 6 H 3.925642 1.074337 2.082092 3.420860 4.999812 7 H 3.374763 2.081592 1.072825 2.190254 4.265565 8 H 2.081592 3.374763 2.190254 1.072825 2.413016 9 C 2.600040 1.516348 2.497608 2.922885 3.564252 10 H 3.319390 2.122849 3.187770 3.677900 4.213415 11 H 3.319390 2.122849 3.187770 3.677900 4.213415 12 C 1.516348 2.600040 2.922885 2.497608 2.209501 13 H 2.122849 3.319390 3.677900 3.187770 2.516860 14 H 2.122849 3.319390 3.677900 3.187770 2.516860 6 7 8 9 10 6 H 0.000000 7 H 2.413016 0.000000 8 H 4.265565 2.474574 0.000000 9 C 2.209501 3.476009 3.994246 0.000000 10 H 2.516860 4.083770 4.725300 1.085610 0.000000 11 H 2.516860 4.083770 4.725300 1.085610 1.736921 12 C 3.564252 3.994246 3.476009 1.564458 2.179763 13 H 4.213415 4.725300 4.083770 2.179763 2.869212 14 H 4.213415 4.725300 4.083770 2.179763 2.283743 11 12 13 14 11 H 0.000000 12 C 2.179763 0.000000 13 H 2.283743 1.085610 0.000000 14 H 2.869212 1.085610 1.736921 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.425700 0.147089 2 6 0 0.000000 -1.425700 0.147089 3 6 0 0.000000 -0.736745 1.271236 4 6 0 0.000000 0.736745 1.271236 5 1 0 0.000000 2.499906 0.163820 6 1 0 0.000000 -2.499906 0.163820 7 1 0 0.000000 -1.237287 2.220136 8 1 0 0.000000 1.237287 2.220136 9 6 0 0.000000 -0.782229 -1.225958 10 1 0 0.868460 -1.141871 -1.769080 11 1 0 -0.868460 -1.141871 -1.769080 12 6 0 0.000000 0.782229 -1.225958 13 1 0 -0.868460 1.141871 -1.769080 14 1 0 0.868460 1.141871 -1.769080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299251 5.0059164 2.5870465 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1745304227 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 70 RedAO= T EigKep= 3.05D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\Cyclohexa13diene_opt_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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) = -230.539670925 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0017 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 0.000000000 0.000010491 0.000136429 2 6 0.000000000 -0.000010491 0.000136429 3 6 0.000000000 -0.000099080 -0.000053519 4 6 0.000000000 0.000099080 -0.000053519 5 1 0.000000000 -0.000001364 -0.000011916 6 1 0.000000000 0.000001364 -0.000011916 7 1 0.000000000 0.000022963 -0.000001732 8 1 0.000000000 -0.000022963 -0.000001732 9 6 0.000000000 0.000158456 -0.000151725 10 1 0.000007950 0.000016346 0.000041232 11 1 -0.000007950 0.000016346 0.000041232 12 6 0.000000000 -0.000158456 -0.000151725 13 1 -0.000007950 -0.000016346 0.000041232 14 1 0.000007950 -0.000016346 0.000041232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158456 RMS 0.000063346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150617 RMS 0.000027912 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.15D-07 DEPred=-4.81D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.85D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02149 0.02150 0.02153 0.02154 0.02155 Eigenvalues --- 0.02159 0.02161 0.04652 0.04848 0.06606 Eigenvalues --- 0.06644 0.09393 0.10439 0.10476 0.12776 Eigenvalues --- 0.15556 0.16000 0.16000 0.16222 0.21992 Eigenvalues --- 0.22000 0.23792 0.27647 0.33709 0.33725 Eigenvalues --- 0.34078 0.35271 0.36532 0.37256 0.37256 Eigenvalues --- 0.37256 0.39004 0.42320 0.46292 0.46458 Eigenvalues --- 0.69736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.09128110D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39084 -0.39665 0.00581 Iteration 1 RMS(Cart)= 0.00010622 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.20D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49155 0.00006 0.00003 0.00010 0.00013 2.49167 R2 2.03020 0.00000 0.00007 -0.00006 0.00002 2.03022 R3 2.86548 -0.00008 -0.00012 -0.00017 -0.00030 2.86519 R4 2.49155 0.00006 0.00003 0.00010 0.00013 2.49167 R5 2.03020 0.00000 0.00007 -0.00006 0.00002 2.03022 R6 2.86548 -0.00008 -0.00012 -0.00017 -0.00030 2.86519 R7 2.78449 -0.00004 -0.00013 -0.00011 -0.00024 2.78425 R8 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R9 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R10 2.05150 0.00003 -0.00005 0.00011 0.00007 2.05157 R11 2.05150 0.00003 -0.00005 0.00011 0.00007 2.05157 R12 2.95640 0.00015 0.00052 0.00011 0.00063 2.95703 R13 2.05150 0.00003 -0.00005 0.00011 0.00007 2.05157 R14 2.05150 0.00003 -0.00005 0.00011 0.00007 2.05157 A1 2.10505 -0.00002 0.00002 -0.00016 -0.00013 2.10492 A2 2.15351 0.00001 -0.00006 0.00010 0.00004 2.15355 A3 2.02462 0.00001 0.00004 0.00006 0.00010 2.02472 A4 2.10505 -0.00002 0.00002 -0.00016 -0.00013 2.10492 A5 2.15351 0.00001 -0.00006 0.00010 0.00004 2.15355 A6 2.02462 0.00001 0.00004 0.00006 0.00010 2.02472 A7 2.12062 0.00000 0.00009 -0.00006 0.00003 2.12066 A8 2.10636 -0.00002 -0.00018 -0.00003 -0.00021 2.10616 A9 2.05620 0.00002 0.00009 0.00008 0.00017 2.05637 A10 2.12062 0.00000 0.00009 -0.00006 0.00003 2.12066 A11 2.10636 -0.00002 -0.00018 -0.00003 -0.00021 2.10616 A12 2.05620 0.00002 0.00009 0.00008 0.00017 2.05637 A13 1.88855 0.00001 0.00002 0.00019 0.00021 1.88875 A14 1.88855 0.00001 0.00002 0.00019 0.00021 1.88875 A15 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A16 1.85451 -0.00002 0.00007 -0.00024 -0.00017 1.85433 A17 1.90846 0.00000 -0.00003 -0.00005 -0.00009 1.90837 A18 1.90846 0.00000 -0.00003 -0.00005 -0.00009 1.90837 A19 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A20 1.88855 0.00001 0.00002 0.00019 0.00021 1.88875 A21 1.88855 0.00001 0.00002 0.00019 0.00021 1.88875 A22 1.90846 0.00000 -0.00003 -0.00005 -0.00009 1.90837 A23 1.90846 0.00000 -0.00003 -0.00005 -0.00009 1.90837 A24 1.85451 -0.00002 0.00007 -0.00024 -0.00017 1.85433 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14037 0.00000 -0.00005 0.00004 0.00000 2.14036 D7 -2.14037 0.00000 0.00005 -0.00004 0.00000 -2.14036 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.00122 0.00000 -0.00005 0.00004 0.00000 -1.00123 D10 1.00122 0.00000 0.00005 -0.00004 0.00000 1.00123 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.14037 0.00000 -0.00005 0.00004 0.00000 2.14036 D16 -2.14037 0.00000 0.00005 -0.00004 0.00000 -2.14036 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.00122 0.00000 -0.00005 0.00004 0.00000 -1.00123 D19 1.00122 0.00000 0.00005 -0.00004 0.00000 1.00123 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12967 -0.00001 0.00002 -0.00018 -0.00015 -2.12983 D27 2.12967 0.00001 -0.00002 0.00018 0.00015 2.12983 D28 -2.12967 -0.00001 0.00002 -0.00018 -0.00015 -2.12983 D29 2.02384 -0.00002 0.00004 -0.00035 -0.00031 2.02353 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.12967 0.00001 -0.00002 0.00018 0.00015 2.12983 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.02384 0.00002 -0.00004 0.00035 0.00031 -2.02353 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.173438D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3185 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5163 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3185 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5163 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4735 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0728 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0728 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5645 -DE/DX = 0.0002 ! ! R13 R(12,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0856 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.6105 -DE/DX = 0.0 ! ! A2 A(4,1,12) 123.3873 -DE/DX = 0.0 ! ! A3 A(5,1,12) 116.0022 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.6105 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.3873 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5028 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.6857 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.8115 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.5028 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.6857 -DE/DX = 0.0 ! ! A12 A(3,4,8) 117.8115 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.2058 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.2058 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.1099 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2554 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3466 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3466 -DE/DX = 0.0 ! ! A19 A(1,12,9) 115.1099 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.2058 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.2058 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3466 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3466 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.2554 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,12,9) 0.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,13) 122.6341 -DE/DX = 0.0 ! ! D7 D(4,1,12,14) -122.6341 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -57.3659 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 57.3659 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 122.6341 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -122.6341 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 0.0 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -57.3659 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 57.3659 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 180.0 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D25 D(2,9,12,1) 0.0 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.0213 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.0213 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -122.0213 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 115.9575 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 122.0213 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -115.9575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.425700 -0.155141 2 6 0 0.000000 1.425700 -0.155141 3 6 0 0.000000 0.736745 -1.279289 4 6 0 0.000000 -0.736745 -1.279289 5 1 0 0.000000 -2.499906 -0.171872 6 1 0 0.000000 2.499906 -0.171872 7 1 0 0.000000 1.237287 -2.228188 8 1 0 0.000000 -1.237287 -2.228188 9 6 0 0.000000 0.782229 1.217905 10 1 0 0.868460 1.141871 1.761028 11 1 0 -0.868460 1.141871 1.761028 12 6 0 0.000000 -0.782229 1.217905 13 1 0 -0.868460 -1.141871 1.761028 14 1 0 0.868460 -1.141871 1.761028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851400 0.000000 3 C 2.437186 1.318471 0.000000 4 C 1.318471 2.437186 1.473490 0.000000 5 H 1.074337 3.925642 3.420860 2.082092 0.000000 6 H 3.925642 1.074337 2.082092 3.420860 4.999812 7 H 3.374763 2.081592 1.072825 2.190254 4.265565 8 H 2.081592 3.374763 2.190254 1.072825 2.413016 9 C 2.600040 1.516348 2.497608 2.922885 3.564252 10 H 3.319390 2.122849 3.187770 3.677900 4.213415 11 H 3.319390 2.122849 3.187770 3.677900 4.213415 12 C 1.516348 2.600040 2.922885 2.497608 2.209501 13 H 2.122849 3.319390 3.677900 3.187770 2.516860 14 H 2.122849 3.319390 3.677900 3.187770 2.516860 6 7 8 9 10 6 H 0.000000 7 H 2.413016 0.000000 8 H 4.265565 2.474574 0.000000 9 C 2.209501 3.476009 3.994246 0.000000 10 H 2.516860 4.083770 4.725300 1.085610 0.000000 11 H 2.516860 4.083770 4.725300 1.085610 1.736921 12 C 3.564252 3.994246 3.476009 1.564458 2.179763 13 H 4.213415 4.725300 4.083770 2.179763 2.869212 14 H 4.213415 4.725300 4.083770 2.179763 2.283743 11 12 13 14 11 H 0.000000 12 C 2.179763 0.000000 13 H 2.283743 1.085610 0.000000 14 H 2.869212 1.085610 1.736921 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.425700 0.147089 2 6 0 0.000000 -1.425700 0.147089 3 6 0 0.000000 -0.736745 1.271236 4 6 0 0.000000 0.736745 1.271236 5 1 0 0.000000 2.499906 0.163820 6 1 0 0.000000 -2.499906 0.163820 7 1 0 0.000000 -1.237287 2.220136 8 1 0 0.000000 1.237287 2.220136 9 6 0 0.000000 -0.782229 -1.225958 10 1 0 0.868460 -1.141871 -1.769080 11 1 0 -0.868460 -1.141871 -1.769080 12 6 0 0.000000 0.782229 -1.225958 13 1 0 -0.868460 1.141871 -1.769080 14 1 0 0.868460 1.141871 -1.769080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299251 5.0059164 2.5870465 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16982 -11.16949 -11.16834 -11.16812 -11.16323 Alpha occ. eigenvalues -- -11.16270 -1.12514 -1.01449 -1.00483 -0.85587 Alpha occ. eigenvalues -- -0.80133 -0.69035 -0.65401 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58207 -0.53225 -0.51340 -0.46871 -0.44997 Alpha occ. eigenvalues -- -0.42895 -0.29885 Alpha virt. eigenvalues -- 0.13778 0.26103 0.29179 0.30297 0.30702 Alpha virt. eigenvalues -- 0.32730 0.35387 0.35462 0.38244 0.42215 Alpha virt. eigenvalues -- 0.42665 0.44785 0.46471 0.55733 0.70355 Alpha virt. eigenvalues -- 0.79678 0.88191 0.91802 0.93981 0.98125 Alpha virt. eigenvalues -- 1.02452 1.04398 1.05380 1.07896 1.10924 Alpha virt. eigenvalues -- 1.11171 1.13615 1.13907 1.20270 1.24151 Alpha virt. eigenvalues -- 1.31903 1.32475 1.33586 1.36317 1.39266 Alpha virt. eigenvalues -- 1.41935 1.43939 1.44489 1.45718 1.54899 Alpha virt. eigenvalues -- 1.63534 1.70854 1.74625 1.81461 2.01516 Alpha virt. eigenvalues -- 2.19995 2.28932 2.89408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250845 -0.007349 -0.099247 0.556167 0.403410 -0.000159 2 C -0.007349 5.250845 0.556167 -0.099247 -0.000159 0.403410 3 C -0.099247 0.556167 5.207134 0.339164 0.002727 -0.041185 4 C 0.556167 -0.099247 0.339164 5.207134 -0.041185 0.002727 5 H 0.403410 -0.000159 0.002727 -0.041185 0.450301 0.000002 6 H -0.000159 0.403410 -0.041185 0.002727 0.000002 0.450301 7 H 0.002029 -0.037254 0.401642 -0.032098 -0.000035 -0.002129 8 H -0.037254 0.002029 -0.032098 0.401642 -0.002129 -0.000035 9 C -0.058186 0.279406 -0.086874 0.002095 0.001981 -0.036929 10 H 0.003111 -0.051006 0.001676 -0.000159 -0.000031 -0.000802 11 H 0.003111 -0.051006 0.001676 -0.000159 -0.000031 -0.000802 12 C 0.279406 -0.058186 0.002095 -0.086874 -0.036929 0.001981 13 H -0.051006 0.003111 -0.000159 0.001676 -0.000802 -0.000031 14 H -0.051006 0.003111 -0.000159 0.001676 -0.000802 -0.000031 7 8 9 10 11 12 1 C 0.002029 -0.037254 -0.058186 0.003111 0.003111 0.279406 2 C -0.037254 0.002029 0.279406 -0.051006 -0.051006 -0.058186 3 C 0.401642 -0.032098 -0.086874 0.001676 0.001676 0.002095 4 C -0.032098 0.401642 0.002095 -0.000159 -0.000159 -0.086874 5 H -0.000035 -0.002129 0.001981 -0.000031 -0.000031 -0.036929 6 H -0.002129 -0.000035 -0.036929 -0.000802 -0.000802 0.001981 7 H 0.437353 -0.000690 0.002202 -0.000045 -0.000045 0.000082 8 H -0.000690 0.437353 0.000082 -0.000001 -0.000001 0.002202 9 C 0.002202 0.000082 5.409492 0.389058 0.389058 0.248409 10 H -0.000045 -0.000001 0.389058 0.506386 -0.029241 -0.041091 11 H -0.000045 -0.000001 0.389058 -0.029241 0.506386 -0.041091 12 C 0.000082 0.002202 0.248409 -0.041091 -0.041091 5.409492 13 H -0.000001 -0.000045 -0.041091 0.002161 -0.005699 0.389058 14 H -0.000001 -0.000045 -0.041091 -0.005699 0.002161 0.389058 13 14 1 C -0.051006 -0.051006 2 C 0.003111 0.003111 3 C -0.000159 -0.000159 4 C 0.001676 0.001676 5 H -0.000802 -0.000802 6 H -0.000031 -0.000031 7 H -0.000001 -0.000001 8 H -0.000045 -0.000045 9 C -0.041091 -0.041091 10 H 0.002161 -0.005699 11 H -0.005699 0.002161 12 C 0.389058 0.389058 13 H 0.506386 -0.029241 14 H -0.029241 0.506386 Mulliken charges: 1 1 C -0.193870 2 C -0.193870 3 C -0.252559 4 C -0.252559 5 H 0.223683 6 H 0.223683 7 H 0.228991 8 H 0.228991 9 C -0.457610 10 H 0.225683 11 H 0.225683 12 C -0.457610 13 H 0.225683 14 H 0.225683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029812 2 C 0.029812 3 C -0.023568 4 C -0.023568 9 C -0.006244 12 C -0.006244 Electronic spatial extent (au): = 517.7868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5066 Tot= 0.5066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4222 YY= -34.7146 ZZ= -34.5505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8597 YY= 1.8478 ZZ= 2.0119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4471 XYY= 0.0000 XXY= 0.0000 XXZ= -4.6950 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1280 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.6310 YYYY= -299.5017 ZZZZ= -313.5106 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.1909 XXZZ= -64.4007 YYZZ= -104.9125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181745304227D+02 E-N=-9.723055824105D+02 KE= 2.301512525057D+02 Symmetry A1 KE= 1.132899996587D+02 Symmetry A2 KE= 4.272373785770D+00 Symmetry B1 KE= 3.641854454265D+00 Symmetry B2 KE= 1.089470246070D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H8|JD2613|17-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.,-1.4256998192,-0.1551410384|C,0.,1.4256998192,-0. 1551410384|C,0.,0.7367450139,-1.2792885427|C,0.,-0.7367450139,-1.27928 85427|H,0.,-2.4999061723,-0.1718719244|H,0.,2.4999061723,-0.1718719244 |H,0.,1.2372867876,-2.2281882382|H,0.,-1.2372867876,-2.2281882382|C,0. ,0.7822288185,1.2179054562|H,0.8684603332,1.1418714383,1.7610281183|H, -0.8684603332,1.1418714383,1.7610281183|C,0.,-0.7822288185,1.217905456 2|H,-0.8684603332,-1.1418714383,1.7610281183|H,0.8684603332,-1.1418714 383,1.7610281183||Version=EM64W-G09RevD.01|State=1-A1|HF=-230.5396709| RMSD=4.104e-009|RMSF=6.335e-005|Dipole=0.,0.,0.1993081|Quadrupole=-2.8 696193,1.3738086,1.4958106,0.,0.,0.|PG=C02V [SGV(C6H4),X(H4)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 22:03:10 2015.