Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 240. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_h exadiene_anti2_opt_DFT_631Gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- JH_hexadiene_anti2_opt_DFT_631Gd -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95642 -0.21892 0.1464 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 C -1.87024 0.45409 -0.16908 H -1.89016 1.53083 -0.16514 C -0.54395 -0.16993 -0.52724 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 C 0.54397 0.17004 0.52733 H 0.64956 1.24707 0.60198 H 0.21024 -0.19685 1.49298 C 1.87026 -0.45407 0.16925 H 1.89032 -1.53081 0.16633 C 2.95638 0.21881 -0.1467 H 3.87302 -0.27492 -0.40773 H 2.97507 1.29326 -0.15474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8236 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8667 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6772 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8076 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5069 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9647 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9708 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.351 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7137 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4082 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3458 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4092 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3447 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.352 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7138 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9647 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9698 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5031 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8103 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6789 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8666 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8239 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3092 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9979 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0918 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1918 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.0979 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7415 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.1945 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6983 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.3116 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8587 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2486 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9343 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9968 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8291 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.232 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8227 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9968 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.942 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.3066 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6734 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2517 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7683 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7993 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2207 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1072 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0747 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1668 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9849 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956420 -0.218920 0.146400 2 1 0 -2.975202 -1.293378 0.153687 3 1 0 -3.873056 0.274700 0.407667 4 6 0 -1.870243 0.454090 -0.169082 5 1 0 -1.890163 1.530826 -0.165136 6 6 0 -0.543951 -0.169933 -0.527238 7 1 0 -0.649490 -1.246967 -0.601920 8 1 0 -0.210272 0.196991 -1.492876 9 6 0 0.543971 0.170040 0.527328 10 1 0 0.649563 1.247068 0.601982 11 1 0 0.210244 -0.196845 1.492981 12 6 0 1.870261 -0.454070 0.169247 13 1 0 1.890321 -1.530814 0.166334 14 6 0 2.956376 0.218806 -0.146697 15 1 0 3.873020 -0.274922 -0.407732 16 1 0 2.975073 1.293261 -0.154737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073379 1.824697 0.000000 4 C 1.316150 2.092548 2.091908 0.000000 5 H 2.072576 3.042217 2.416158 1.076928 0.000000 6 C 2.505233 2.763470 3.486357 1.508884 2.199087 7 H 2.634158 2.445819 3.704877 2.138032 3.073465 8 H 3.225142 3.546436 4.127238 2.138700 2.522706 9 C 3.542475 3.829592 4.419886 2.528656 2.873369 10 H 3.919156 4.449017 4.630047 2.751868 2.668182 11 H 3.441152 3.625349 4.251305 2.741276 3.185264 12 C 4.832460 4.917641 5.794276 3.864013 4.265257 13 H 5.021191 4.871329 6.044389 4.265465 4.876021 14 C 5.936216 6.128665 6.852122 4.832402 5.021023 15 H 6.852112 6.946264 7.808242 5.794263 6.044324 16 H 6.128620 6.495505 6.946267 4.917469 4.871043 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.085556 1.752635 0.000000 9 C 1.552825 2.169668 2.156579 0.000000 10 H 2.169678 3.058942 2.496079 1.084763 0.000000 11 H 2.156576 2.496098 3.040934 1.085571 1.752645 12 C 2.528685 2.751823 2.741378 1.508901 2.138045 13 H 2.873800 2.668600 3.186029 2.199064 3.073418 14 C 3.542346 3.918927 3.440978 2.505272 2.634242 15 H 4.419835 4.629868 4.251295 3.486387 3.704950 16 H 3.829259 4.448616 3.624754 2.763529 2.445967 11 12 13 14 15 11 H 0.000000 12 C 2.138713 0.000000 13 H 2.522325 1.076935 0.000000 14 C 3.225298 1.316141 2.072591 0.000000 15 H 4.127315 2.091899 2.416177 1.073379 0.000000 16 H 3.546783 2.092544 3.042232 1.074648 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956420 0.218920 0.146400 2 1 0 2.975202 1.293378 0.153687 3 1 0 3.873056 -0.274700 0.407667 4 6 0 1.870243 -0.454090 -0.169082 5 1 0 1.890163 -1.530826 -0.165136 6 6 0 0.543951 0.169933 -0.527238 7 1 0 0.649490 1.246967 -0.601920 8 1 0 0.210272 -0.196991 -1.492876 9 6 0 -0.543971 -0.170040 0.527328 10 1 0 -0.649563 -1.247068 0.601982 11 1 0 -0.210244 0.196845 1.492981 12 6 0 -1.870261 0.454070 0.169247 13 1 0 -1.890321 1.530814 0.166334 14 6 0 -2.956376 -0.218806 -0.146697 15 1 0 -3.873020 0.274922 -0.407732 16 1 0 -2.975073 -1.293261 -0.154737 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070896 1.3638035 1.3465684 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939403324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549455 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47882 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13257 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24099 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50991 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68469 0.69643 0.70105 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79561 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19744 1.31238 1.32491 1.34801 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49152 1.60036 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71866 1.75975 1.84564 1.91065 Alpha virt. eigenvalues -- 1.92665 1.95281 2.00600 2.00714 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14555 2.21389 2.25219 2.26407 Alpha virt. eigenvalues -- 2.37022 2.38052 2.43404 2.47893 2.51602 Alpha virt. eigenvalues -- 2.61160 2.64060 2.79180 2.80634 2.87305 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14380 4.19009 4.33364 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993767 0.370517 0.366700 0.696099 -0.049094 -0.032574 2 H 0.370517 0.575947 -0.045748 -0.035486 0.006652 -0.013614 3 H 0.366700 -0.045748 0.570553 -0.024941 -0.008986 0.005340 4 C 0.696099 -0.035486 -0.024941 4.758307 0.368937 0.389224 5 H -0.049094 0.006652 -0.008986 0.368937 0.610595 -0.057393 6 C -0.032574 -0.013614 0.005340 0.389224 -0.057393 5.051628 7 H -0.007221 0.007242 0.000047 -0.037340 0.005550 0.369318 8 H 0.001484 0.000174 -0.000224 -0.031334 -0.002373 0.364677 9 C -0.002427 0.000233 -0.000113 -0.043164 -0.001892 0.355112 10 H 0.000078 0.000025 0.000005 -0.002164 0.003955 -0.038299 11 H 0.002027 0.000100 -0.000066 0.000365 -0.000183 -0.043132 12 C -0.000024 -0.000013 0.000002 0.004243 0.000008 -0.043169 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002430 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C -0.007221 0.001484 -0.002427 0.000078 0.002027 -0.000024 2 H 0.007242 0.000174 0.000233 0.000025 0.000100 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037340 -0.031334 -0.043164 -0.002164 0.000365 0.004243 5 H 0.005550 -0.002373 -0.001892 0.003955 -0.000183 0.000008 6 C 0.369318 0.364677 0.355112 -0.038299 -0.043132 -0.043169 7 H 0.594867 -0.035778 -0.038302 0.005536 -0.004713 -0.002160 8 H -0.035778 0.592128 -0.043129 -0.004714 0.006383 0.000363 9 C -0.038302 -0.043129 5.051629 0.369320 0.364679 0.389228 10 H 0.005536 -0.004714 0.369320 0.594864 -0.035781 -0.037340 11 H -0.004713 0.006383 0.364679 -0.035781 0.592132 -0.031325 12 C -0.002160 0.000363 0.389228 -0.037340 -0.031325 4.758302 13 H 0.003952 -0.000183 -0.057387 0.005550 -0.002381 0.368938 14 C 0.000078 0.002028 -0.032577 -0.007220 0.001488 0.696105 15 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024940 16 H 0.000025 0.000100 -0.013611 0.007240 0.000174 -0.035489 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002430 -0.000113 0.000233 7 H 0.003952 0.000078 0.000005 0.000025 8 H -0.000183 0.002028 -0.000066 0.000100 9 C -0.057387 -0.032577 0.005339 -0.013611 10 H 0.005550 -0.007220 0.000047 0.007240 11 H -0.002381 0.001488 -0.000224 0.000174 12 C 0.368938 0.696105 -0.024940 -0.035489 13 H 0.610590 -0.049094 -0.008986 0.006652 14 C -0.049094 4.993755 0.366700 0.370517 15 H -0.008986 0.366700 0.570548 -0.045748 16 H 0.006652 0.370517 -0.045748 0.575949 Mulliken charges: 1 1 C -0.339330 2 H 0.133971 3 H 0.137432 4 C -0.042719 5 H 0.124219 6 C -0.302921 7 H 0.138893 8 H 0.150465 9 C -0.302941 10 H 0.138896 11 H 0.150458 12 C -0.042729 13 H 0.124224 14 C -0.339324 15 H 0.137435 16 H 0.133971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067927 4 C 0.081500 6 C -0.013563 9 C -0.013587 12 C 0.081495 14 C -0.067918 Electronic spatial extent (au): = 908.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4338 YY= -35.6272 ZZ= -40.3326 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5040 ZZ= -2.2014 XY= -0.1196 XZ= 1.2065 YZ= 0.2623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0001 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0023 XXZ= -0.0002 XZZ= -0.0007 YZZ= 0.0000 YYZ= 0.0008 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0038 YYYY= -98.7777 ZZZZ= -86.3205 XXXY= -6.3032 XXXZ= 27.8140 YYYX= 0.9413 YYYZ= 0.2347 ZZZX= -0.1010 ZZZY= 1.1439 XXYY= -182.6435 XXZZ= -209.6717 YYZZ= -33.1640 XXYZ= -1.1566 YYXZ= 0.2600 ZZXY= -0.1614 N-N= 2.130939403324D+02 E-N=-9.683883700703D+02 KE= 2.325012363511D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.010356340 -0.004732369 0.002938744 2 1 -0.000129237 -0.010016421 -0.000026411 3 1 -0.008665184 0.004421876 0.002536252 4 6 0.019010629 -0.001583816 -0.007147851 5 1 -0.000418587 0.010246253 0.000305995 6 6 -0.003606224 0.008504986 0.012498346 7 1 -0.000983335 -0.008110239 -0.001374998 8 1 0.002851234 0.002112948 -0.007756771 9 6 0.003608923 -0.008508888 -0.012499709 10 1 0.000981500 0.008113447 0.001371205 11 1 -0.002844119 -0.002108345 0.007747960 12 6 -0.019020331 0.001570666 0.007196207 13 1 0.000419547 -0.010241372 -0.000318799 14 6 0.010357971 0.004738433 -0.002957201 15 1 0.008665693 -0.004423005 -0.002532112 16 1 0.000127861 0.010015847 0.000019143 ------------------------------------------------------------------- Cartesian Forces: Max 0.019020331 RMS 0.007197925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022400801 RMS 0.005333306 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27412 0.31461 0.31463 Eigenvalues --- 0.35330 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-4.26600253D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02353543 RMS(Int)= 0.00008634 Iteration 2 RMS(Cart)= 0.00008889 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R4 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R5 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R6 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R7 2.05140 0.00849 0.00000 0.02374 0.02374 2.07515 R8 2.93441 0.00007 0.00000 0.00026 0.00026 2.93467 R9 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R10 2.05143 0.00848 0.00000 0.02371 0.02371 2.07514 R11 2.85141 -0.00053 0.00000 -0.00167 -0.00167 2.84974 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 A1 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A2 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A3 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A4 2.08876 -0.00108 0.00000 -0.00534 -0.00534 2.08342 A5 2.17830 0.00158 0.00000 0.00701 0.00701 2.18532 A6 2.01598 -0.00049 0.00000 -0.00172 -0.00172 2.01426 A7 1.91925 -0.00119 0.00000 -0.00425 -0.00432 1.91493 A8 1.91935 -0.00055 0.00000 -0.00053 -0.00053 1.91882 A9 1.94344 0.00304 0.00000 0.01628 0.01625 1.95969 A10 1.87996 -0.00007 0.00000 -0.00959 -0.00961 1.87035 A11 1.90953 -0.00025 0.00000 0.00226 0.00223 1.91177 A12 1.89099 -0.00107 0.00000 -0.00501 -0.00503 1.88596 A13 1.90955 -0.00025 0.00000 0.00224 0.00221 1.91176 A14 1.89097 -0.00107 0.00000 -0.00499 -0.00501 1.88596 A15 1.94346 0.00304 0.00000 0.01628 0.01624 1.95970 A16 1.87996 -0.00007 0.00000 -0.00958 -0.00960 1.87036 A17 1.91925 -0.00119 0.00000 -0.00424 -0.00431 1.91494 A18 1.91933 -0.00055 0.00000 -0.00055 -0.00055 1.91878 A19 2.01591 -0.00048 0.00000 -0.00166 -0.00166 2.01425 A20 2.17835 0.00157 0.00000 0.00697 0.00697 2.18532 A21 2.08879 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A22 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A23 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 D1 -3.14156 -0.00004 0.00000 -0.00038 -0.00039 3.14124 D2 -0.01906 -0.00009 0.00000 -0.00324 -0.00324 -0.02230 D3 0.00335 -0.00003 0.00000 -0.00020 -0.00020 0.00314 D4 3.12585 -0.00009 0.00000 -0.00306 -0.00306 3.12279 D5 0.11766 0.00060 0.00000 -0.00063 -0.00064 0.11702 D6 2.18506 -0.00055 0.00000 -0.01532 -0.01532 2.16974 D7 -2.00186 -0.00030 0.00000 -0.01142 -0.01140 -2.01326 D8 -3.04231 0.00053 0.00000 -0.00343 -0.00344 -3.04575 D9 -0.97492 -0.00061 0.00000 -0.01811 -0.01812 -0.99303 D10 1.12135 -0.00036 0.00000 -0.01421 -0.01420 1.10715 D11 -1.01648 0.00032 0.00000 0.00687 0.00691 -1.00957 D12 1.02860 -0.00050 0.00000 -0.00617 -0.00615 1.02245 D13 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D14 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D15 -1.09657 -0.00083 0.00000 -0.01304 -0.01305 -1.10963 D16 1.01634 -0.00032 0.00000 -0.00686 -0.00689 1.00945 D17 1.09646 0.00083 0.00000 0.01307 0.01308 1.10954 D18 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D19 -1.02873 0.00050 0.00000 0.00620 0.00618 -1.02255 D20 -1.12236 0.00036 0.00000 0.01468 0.01467 -1.10769 D21 2.00143 0.00029 0.00000 0.01131 0.01129 2.01272 D22 3.04127 -0.00053 0.00000 0.00392 0.00394 3.04520 D23 -0.11813 -0.00060 0.00000 0.00055 0.00056 -0.11757 D24 0.97388 0.00062 0.00000 0.01860 0.01860 0.99248 D25 -2.18551 0.00054 0.00000 0.01522 0.01523 -2.17029 D26 -3.12601 0.00009 0.00000 0.00331 0.00331 -3.12270 D27 0.01876 0.00010 0.00000 0.00354 0.00353 0.02229 D28 -0.00291 0.00002 0.00000 -0.00015 -0.00015 -0.00306 D29 -3.14133 0.00003 0.00000 0.00007 0.00008 -3.14125 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078256 0.001800 NO RMS Displacement 0.023501 0.001200 NO Predicted change in Energy=-2.159881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986783 -0.223966 0.145398 2 1 0 -3.011448 -1.312624 0.148637 3 1 0 -3.914467 0.279406 0.408144 4 6 0 -1.879385 0.452371 -0.167802 5 1 0 -1.898103 1.543850 -0.159014 6 6 0 -0.551281 -0.169177 -0.519843 7 1 0 -0.661020 -1.257877 -0.596970 8 1 0 -0.216574 0.193090 -1.500967 9 6 0 0.551342 0.169248 0.520051 10 1 0 0.661115 1.257948 0.597139 11 1 0 0.216624 -0.192985 1.501180 12 6 0 1.879431 -0.452375 0.168072 13 1 0 1.898226 -1.543857 0.159857 14 6 0 2.986710 0.223885 -0.145703 15 1 0 3.914360 -0.279550 -0.408445 16 1 0 3.011285 1.312544 -0.149527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848607 0.000000 4 C 1.334862 2.120591 2.122072 0.000000 5 H 2.098348 3.081174 2.446674 1.091675 0.000000 6 C 2.525316 2.794058 3.517586 1.508017 2.208753 7 H 2.651274 2.466462 3.736095 2.143256 3.093841 8 H 3.249386 3.577665 4.162520 2.146973 2.540262 9 C 3.579569 3.876515 4.468569 2.541994 2.889713 10 H 3.963243 4.505187 4.682864 2.772765 2.683860 11 H 3.478638 3.674698 4.299278 2.755946 3.200767 12 C 4.871624 4.965994 5.844860 3.880731 4.285051 13 H 5.060201 4.915128 6.096994 4.285164 4.903848 14 C 5.997327 6.198822 6.923588 4.871506 5.060028 15 H 6.923555 7.024557 7.891121 5.844750 6.096862 16 H 6.198764 6.576756 7.024558 4.965771 4.914843 6 7 8 9 10 6 C 0.000000 7 H 1.096932 0.000000 8 H 1.098121 1.766366 0.000000 9 C 1.552961 2.180423 2.162123 0.000000 10 H 2.180421 3.082744 2.511236 1.096932 0.000000 11 H 2.162124 2.511272 3.057711 1.098119 1.766372 12 C 2.542005 2.772727 2.756003 1.508020 2.143268 13 H 2.889952 2.684085 3.201203 2.208748 3.093828 14 C 3.579365 3.962978 3.478321 2.525317 2.651319 15 H 4.468394 4.682603 4.299024 3.517586 3.736135 16 H 3.876146 4.504786 3.674050 2.794061 2.466534 11 12 13 14 15 11 H 0.000000 12 C 2.146948 0.000000 13 H 2.540037 1.091675 0.000000 14 C 3.249520 1.334859 2.098351 0.000000 15 H 4.162621 2.122069 2.446679 1.087665 0.000000 16 H 3.577930 2.120590 3.081177 1.088943 1.848607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987245 0.217631 0.145595 2 1 0 3.014024 1.306220 0.152815 3 1 0 3.914000 -0.288499 0.406311 4 6 0 1.878475 -0.455404 -0.169857 5 1 0 1.895075 -1.546942 -0.165068 6 6 0 0.551512 0.170006 -0.519354 7 1 0 0.663351 1.258766 -0.592517 8 1 0 0.215913 -0.188017 -1.501730 9 6 0 -0.551565 -0.170083 0.519515 10 1 0 -0.663437 -1.258843 0.592639 11 1 0 -0.215954 0.187905 1.501897 12 6 0 -1.878512 0.455401 0.170080 13 1 0 -1.895189 1.546941 0.165865 14 6 0 -2.987163 -0.217555 -0.145946 15 1 0 -3.913884 0.288639 -0.406658 16 1 0 -3.013853 -1.306143 -0.153751 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8651624 1.3408062 1.3226858 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4186225708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_anti2_opt_DFT_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001750 0.000001 0.000657 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611613133 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000549559 0.000959618 -0.000246968 2 1 0.000348145 0.000287281 -0.000044130 3 1 0.000531408 0.000031931 -0.000317591 4 6 0.000947513 -0.001784262 -0.000351399 5 1 -0.000667562 -0.000003937 0.000370716 6 6 -0.001040957 0.001716987 0.002960139 7 1 0.000186053 -0.000442529 -0.000375402 8 1 -0.000043383 -0.000276664 -0.000764279 9 6 0.001043492 -0.001719738 -0.002956878 10 1 -0.000186304 0.000442245 0.000373860 11 1 0.000041965 0.000279091 0.000765382 12 6 -0.000951726 0.001782931 0.000352007 13 1 0.000667945 0.000004333 -0.000373974 14 6 -0.000547934 -0.000957947 0.000242325 15 1 -0.000530367 -0.000031786 0.000320159 16 1 -0.000347845 -0.000287553 0.000046034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960139 RMS 0.000923947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974765 RMS 0.000580877 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3601D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27318 0.30859 0.31462 Eigenvalues --- 0.34862 0.35330 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62902 0.67100 RFO step: Lambda=-9.76851478D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01839. Iteration 1 RMS(Cart)= 0.00871581 RMS(Int)= 0.00003317 Iteration 2 RMS(Cart)= 0.00004526 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.07290 0.00045 -0.00042 0.00212 0.00169 2.07460 R7 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R8 2.93467 -0.00152 0.00000 -0.00543 -0.00543 2.92924 R9 2.07290 0.00045 -0.00042 0.00212 0.00169 2.07460 R10 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06355 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A3 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A4 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A5 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01895 A7 1.91493 0.00003 0.00008 0.00120 0.00127 1.91620 A8 1.91882 -0.00021 0.00001 -0.00112 -0.00111 1.91771 A9 1.95969 0.00036 -0.00030 0.00337 0.00307 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91177 -0.00009 -0.00004 0.00035 0.00031 1.91207 A12 1.88596 0.00012 0.00009 0.00117 0.00126 1.88722 A13 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91206 A14 1.88596 0.00012 0.00009 0.00117 0.00127 1.88723 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A16 1.87036 -0.00024 0.00018 -0.00540 -0.00523 1.86514 A17 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A18 1.91878 -0.00021 0.00001 -0.00109 -0.00108 1.91770 A19 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A20 2.18532 -0.00001 -0.00013 0.00024 0.00011 2.18543 A21 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 3.14124 0.00001 0.00001 -0.00033 -0.00032 3.14093 D2 -0.02230 0.00008 0.00006 0.00302 0.00307 -0.01923 D3 0.00314 0.00010 0.00000 0.00242 0.00243 0.00557 D4 3.12279 0.00017 0.00006 0.00577 0.00582 3.12860 D5 0.11702 0.00006 0.00001 -0.01365 -0.01364 0.10338 D6 2.16974 -0.00035 0.00028 -0.02018 -0.01990 2.14984 D7 -2.01326 -0.00010 0.00021 -0.01724 -0.01703 -2.03029 D8 -3.04575 0.00011 0.00006 -0.01052 -0.01046 -3.05621 D9 -0.99303 -0.00030 0.00033 -0.01705 -0.01672 -1.00975 D10 1.10715 -0.00004 0.00026 -0.01411 -0.01385 1.09330 D11 -1.00957 0.00022 -0.00013 0.00409 0.00396 -1.00561 D12 1.02245 -0.00005 0.00011 -0.00151 -0.00139 1.02105 D13 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D14 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D15 -1.10963 -0.00027 0.00024 -0.00556 -0.00532 -1.11495 D16 1.00945 -0.00022 0.00013 -0.00400 -0.00387 1.00558 D17 1.10954 0.00027 -0.00024 0.00562 0.00538 1.11492 D18 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D19 -1.02255 0.00005 -0.00011 0.00159 0.00148 -1.02108 D20 -1.10769 0.00005 -0.00027 0.01431 0.01404 -1.09365 D21 2.01272 0.00010 -0.00021 0.01740 0.01720 2.02992 D22 3.04520 -0.00011 -0.00007 0.01075 0.01067 3.05587 D23 -0.11757 -0.00005 -0.00001 0.01384 0.01383 -0.10374 D24 0.99248 0.00030 -0.00034 0.01727 0.01692 1.00941 D25 -2.17029 0.00035 -0.00028 0.02036 0.02008 -2.15021 D26 -3.12270 -0.00017 -0.00006 -0.00582 -0.00588 -3.12858 D27 0.02229 -0.00008 -0.00006 -0.00296 -0.00302 0.01927 D28 -0.00306 -0.00010 0.00000 -0.00251 -0.00251 -0.00557 D29 -3.14125 -0.00001 0.00000 0.00036 0.00035 -3.14090 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025379 0.001800 NO RMS Displacement 0.008717 0.001200 NO Predicted change in Energy=-5.042060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987803 -0.223825 0.142801 2 1 0 -3.013834 -1.312319 0.139593 3 1 0 -3.914992 0.281602 0.401499 4 6 0 -1.878191 0.450425 -0.161610 5 1 0 -1.898986 1.542101 -0.145910 6 6 0 -0.553906 -0.171568 -0.514129 7 1 0 -0.662826 -1.261552 -0.586922 8 1 0 -0.225619 0.182750 -1.501538 9 6 0 0.553951 0.171575 0.514302 10 1 0 0.662876 1.261560 0.587072 11 1 0 0.225665 -0.182729 1.501714 12 6 0 1.878231 -0.450435 0.161786 13 1 0 1.899100 -1.542114 0.146427 14 6 0 2.987742 0.223801 -0.143021 15 1 0 3.914925 -0.281638 -0.401719 16 1 0 3.013700 1.312298 -0.140138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088810 0.000000 3 H 1.087226 1.849666 0.000000 4 C 1.333611 2.118414 2.119941 0.000000 5 H 2.094605 3.077680 2.439835 1.091987 0.000000 6 C 2.521535 2.789249 3.512924 1.504951 2.209409 7 H 2.648564 2.461227 3.732945 2.142165 3.095651 8 H 3.240187 3.564083 4.152445 2.144307 2.546708 9 C 3.583068 3.882195 4.471720 2.539671 2.886368 10 H 3.966258 4.510353 4.685257 2.770467 2.679384 11 H 3.489228 3.691301 4.309422 2.755675 3.194346 12 C 4.871344 4.967457 5.844208 3.876447 4.281617 13 H 5.061593 4.918310 6.098743 4.281709 4.901357 14 C 5.999100 6.201488 6.924420 4.871244 5.061427 15 H 6.924413 7.025882 7.891134 5.844122 6.098608 16 H 6.201432 6.580124 7.025843 4.967281 4.918061 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099222 1.764563 0.000000 9 C 1.550086 2.178783 2.161357 0.000000 10 H 2.178775 3.082506 2.513075 1.097828 0.000000 11 H 2.161361 2.513101 3.058881 1.099221 1.764567 12 C 2.539669 2.770459 2.755677 1.504952 2.142168 13 H 2.886515 2.679549 3.194585 2.209409 3.095643 14 C 3.582920 3.966103 3.488975 2.521536 2.648582 15 H 4.471600 4.685119 4.309218 3.512926 3.732960 16 H 3.881951 4.510118 3.690863 2.789248 2.461256 11 12 13 14 15 11 H 0.000000 12 C 2.144306 0.000000 13 H 2.546589 1.091986 0.000000 14 C 3.240292 1.333611 2.094606 0.000000 15 H 4.152527 2.119942 2.439839 1.087226 0.000000 16 H 3.564256 2.118413 3.077681 1.088811 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988342 0.213302 0.147594 2 1 0 3.016886 1.301474 0.171559 3 1 0 3.914410 -0.300562 0.393366 4 6 0 1.877119 -0.450580 -0.173284 5 1 0 1.895395 -1.542352 -0.184851 6 6 0 0.554208 0.183071 -0.509840 7 1 0 0.665631 1.274279 -0.555422 8 1 0 0.224918 -0.145725 -1.505707 9 6 0 -0.554246 -0.183090 0.509975 10 1 0 -0.665674 -1.274298 0.555534 11 1 0 -0.224958 0.145692 1.505845 12 6 0 -1.877152 0.450577 0.173424 13 1 0 -1.895503 1.542344 0.185331 14 6 0 -2.988275 -0.213280 -0.147851 15 1 0 -3.914336 0.300596 -0.393622 16 1 0 -3.016745 -1.301447 -0.172141 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0042901 1.3410929 1.3222257 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5712411508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_anti2_opt_DFT_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010472 0.000184 0.000111 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681597 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000276641 0.000056663 -0.000118259 2 1 0.000071049 0.000189086 0.000046162 3 1 0.000230697 -0.000049286 -0.000102409 4 6 0.000286206 -0.000292533 -0.000190139 5 1 -0.000116197 -0.000134819 0.000177696 6 6 -0.000114047 0.000547616 0.000956441 7 1 0.000016942 0.000016848 -0.000094688 8 1 -0.000044074 -0.000187104 -0.000189078 9 6 0.000114811 -0.000548582 -0.000956292 10 1 -0.000016966 -0.000016698 0.000094294 11 1 0.000044083 0.000187925 0.000189624 12 6 -0.000287206 0.000292598 0.000190065 13 1 0.000116070 0.000134594 -0.000179387 14 6 0.000277338 -0.000056408 0.000120273 15 1 -0.000230823 0.000049234 0.000102314 16 1 -0.000071243 -0.000189135 -0.000046616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956441 RMS 0.000272437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406774 RMS 0.000140723 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.85D-05 DEPred=-5.04D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6511D-01 1.7622D-01 Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04984 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12885 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21291 0.21948 Eigenvalues --- 0.22000 0.22036 0.27155 0.31462 0.31904 Eigenvalues --- 0.35068 0.35330 0.35425 0.35485 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36806 0.37326 Eigenvalues --- 0.62902 0.68195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.67636753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50408 -0.50408 Iteration 1 RMS(Cart)= 0.01144039 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00006557 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R4 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R5 2.84394 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R6 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R7 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R8 2.92924 -0.00041 -0.00274 -0.00035 -0.00308 2.92615 R9 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R10 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 R11 2.84395 -0.00031 -0.00292 0.00053 -0.00239 2.84156 R12 2.06355 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 A1 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 A2 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A5 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A6 2.01895 0.00009 0.00237 -0.00057 0.00179 2.02075 A7 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A8 1.91771 -0.00010 -0.00056 -0.00007 -0.00064 1.91707 A9 1.96276 0.00033 0.00155 0.00217 0.00372 1.96648 A10 1.86513 -0.00006 -0.00263 -0.00138 -0.00401 1.86112 A11 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91263 A12 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A13 1.91206 -0.00003 0.00015 0.00042 0.00056 1.91263 A14 1.88723 -0.00004 0.00064 -0.00019 0.00044 1.88767 A15 1.96276 0.00033 0.00154 0.00218 0.00371 1.96647 A16 1.86514 -0.00006 -0.00263 -0.00138 -0.00402 1.86112 A17 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A18 1.91770 -0.00010 -0.00054 -0.00008 -0.00063 1.91708 A19 2.01895 0.00009 0.00237 -0.00057 0.00180 2.02075 A20 2.18543 0.00015 0.00006 0.00105 0.00111 2.18654 A21 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00014 0.00121 2.03324 D1 3.14093 0.00005 -0.00016 0.00195 0.00180 -3.14046 D2 -0.01923 0.00006 0.00155 0.00221 0.00375 -0.01547 D3 0.00557 0.00002 0.00122 -0.00031 0.00092 0.00649 D4 3.12860 0.00004 0.00293 -0.00006 0.00287 3.13148 D5 0.10338 0.00002 -0.00688 -0.01155 -0.01842 0.08495 D6 2.14984 -0.00019 -0.01003 -0.01392 -0.02396 2.12588 D7 -2.03029 -0.00009 -0.00859 -0.01277 -0.02136 -2.05165 D8 -3.05621 0.00004 -0.00527 -0.01130 -0.01657 -3.07278 D9 -1.00975 -0.00017 -0.00843 -0.01368 -0.02210 -1.03185 D10 1.09330 -0.00007 -0.00698 -0.01252 -0.01950 1.07380 D11 -1.00561 0.00005 0.00200 0.00035 0.00235 -1.00326 D12 1.02105 -0.00006 -0.00070 -0.00118 -0.00188 1.01917 D13 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 D14 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D15 -1.11495 -0.00011 -0.00268 -0.00153 -0.00422 -1.11917 D16 1.00558 -0.00005 -0.00195 -0.00038 -0.00233 1.00325 D17 1.11492 0.00011 0.00271 0.00152 0.00423 1.11915 D18 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D19 -1.02108 0.00006 0.00074 0.00115 0.00189 -1.01918 D20 -1.09365 0.00007 0.00708 0.01266 0.01973 -1.07392 D21 2.02992 0.00009 0.00867 0.01291 0.02158 2.05150 D22 3.05587 -0.00003 0.00538 0.01142 0.01680 3.07267 D23 -0.10374 -0.00002 0.00697 0.01167 0.01864 -0.08510 D24 1.00941 0.00017 0.00853 0.01380 0.02233 1.03174 D25 -2.15021 0.00019 0.01012 0.01405 0.02417 -2.12603 D26 -3.12858 -0.00004 -0.00296 0.00009 -0.00287 -3.13145 D27 0.01927 -0.00006 -0.00152 -0.00225 -0.00376 0.01551 D28 -0.00557 -0.00002 -0.00127 0.00034 -0.00093 -0.00649 D29 -3.14090 -0.00005 0.00018 -0.00199 -0.00182 3.14046 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031615 0.001800 NO RMS Displacement 0.011433 0.001200 NO Predicted change in Energy=-1.653694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993591 -0.224394 0.138488 2 1 0 -3.023217 -1.312473 0.127763 3 1 0 -3.919442 0.283344 0.395628 4 6 0 -1.879798 0.447530 -0.154809 5 1 0 -1.899141 1.538985 -0.129495 6 6 0 -0.557411 -0.175107 -0.507932 7 1 0 -0.666280 -1.265802 -0.573519 8 1 0 -0.236073 0.169518 -1.501630 9 6 0 0.557436 0.175101 0.508030 10 1 0 0.666306 1.265797 0.573603 11 1 0 0.236098 -0.169514 1.501730 12 6 0 1.879817 -0.447542 0.154899 13 1 0 1.899190 -1.538999 0.129697 14 6 0 2.993567 0.224382 -0.138565 15 1 0 3.919411 -0.283355 -0.395728 16 1 0 3.023162 1.312463 -0.127953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086793 1.849757 0.000000 4 C 1.333431 2.117749 2.118982 0.000000 5 H 2.092639 3.075799 2.435981 1.091920 0.000000 6 C 2.520964 2.788890 3.511389 1.503689 2.209426 7 H 2.647237 2.459498 3.731242 2.140900 3.095793 8 H 3.232501 3.552378 4.144847 2.143140 2.554210 9 C 3.592485 3.895966 4.479597 2.540410 2.881213 10 H 3.975531 4.523144 4.693184 2.771786 2.674042 11 H 3.506043 3.717160 4.324010 2.757151 3.184198 12 C 4.878543 4.978814 5.850091 3.877085 4.278750 13 H 5.066318 4.927617 6.103125 4.278784 4.895762 14 C 6.010343 6.215669 6.933868 4.878498 5.066247 15 H 6.933864 7.037984 7.899052 5.850048 6.103061 16 H 6.215645 6.596543 7.037967 4.978740 4.927514 6 7 8 9 10 6 C 0.000000 7 H 1.098076 0.000000 8 H 1.099755 1.762559 0.000000 9 C 1.548453 2.177942 2.160653 0.000000 10 H 2.177937 3.082316 2.514500 1.098076 0.000000 11 H 2.160655 2.514516 3.059095 1.099754 1.762560 12 C 2.540404 2.771778 2.757145 1.503689 2.140900 13 H 2.881261 2.674095 3.184275 2.209430 3.095793 14 C 3.592418 3.975464 3.505928 2.520962 2.647238 15 H 4.479536 4.693120 4.323906 3.511387 3.731242 16 H 3.895864 4.523048 3.716979 2.788884 2.459498 11 12 13 14 15 11 H 0.000000 12 C 2.143144 0.000000 13 H 2.554180 1.091919 0.000000 14 C 3.232546 1.333432 2.092639 0.000000 15 H 4.144889 2.118983 2.435982 1.086793 0.000000 16 H 3.552443 2.117749 3.075798 1.088535 1.849757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994276 0.207747 0.149270 2 1 0 3.027303 1.294878 0.193596 3 1 0 3.918527 -0.315237 0.380280 4 6 0 1.878398 -0.444998 -0.177502 5 1 0 1.894329 -1.536391 -0.207436 6 6 0 0.557975 0.198832 -0.498510 7 1 0 0.670254 1.291103 -0.508853 8 1 0 0.235594 -0.094079 -1.508329 9 6 0 -0.557994 -0.198839 0.498575 10 1 0 -0.670275 -1.291110 0.508904 11 1 0 -0.235614 0.094063 1.508395 12 6 0 -1.878412 0.444998 0.177559 13 1 0 -1.894372 1.536387 0.207605 14 6 0 -2.994246 -0.207739 -0.149380 15 1 0 -3.918491 0.315246 -0.380413 16 1 0 -3.027243 -1.294866 -0.193819 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1689251 1.3376139 1.3179186 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5516542907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_anti2_opt_DFT_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012652 0.000202 0.000240 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703563 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000036015 -0.000156828 -0.000070305 2 1 -0.000049243 0.000000593 0.000030965 3 1 -0.000039024 0.000000531 -0.000022423 4 6 -0.000194773 0.000252850 0.000141151 5 1 0.000115005 -0.000030608 0.000013663 6 6 0.000337355 -0.000224009 -0.000255145 7 1 -0.000023909 0.000066443 0.000082015 8 1 -0.000066696 -0.000007183 0.000050164 9 6 -0.000337760 0.000223617 0.000255076 10 1 0.000024056 -0.000066478 -0.000081956 11 1 0.000066788 0.000007182 -0.000049748 12 6 0.000195292 -0.000251920 -0.000142638 13 1 -0.000115364 0.000030436 -0.000013650 14 6 0.000036023 0.000156571 0.000071537 15 1 0.000039073 -0.000000570 0.000022600 16 1 0.000049191 -0.000000627 -0.000031308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337760 RMS 0.000132350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235163 RMS 0.000065354 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.20D-05 DEPred=-1.65D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6511D-01 2.1851D-01 Trust test= 1.33D+00 RLast= 7.28D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21805 0.21943 Eigenvalues --- 0.22000 0.22047 0.27184 0.31462 0.33732 Eigenvalues --- 0.35301 0.35330 0.35425 0.35867 0.36368 Eigenvalues --- 0.36536 0.36649 0.36761 0.36806 0.37489 Eigenvalues --- 0.62902 0.69697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.35258872D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37439 -0.50090 0.12651 Iteration 1 RMS(Cart)= 0.00630522 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92532 R9 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R11 2.84156 0.00024 -0.00016 0.00036 0.00020 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A5 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A8 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A9 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A10 1.86112 0.00002 -0.00084 0.00067 -0.00018 1.86094 A11 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A12 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A13 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A14 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A15 1.96647 -0.00004 0.00100 -0.00077 0.00024 1.96671 A16 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 A17 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A18 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A19 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A20 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A21 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 -3.14046 0.00000 0.00071 -0.00085 -0.00014 -3.14060 D2 -0.01547 0.00003 0.00102 0.00114 0.00216 -0.01331 D3 0.00649 0.00001 0.00004 0.00034 0.00037 0.00686 D4 3.13148 0.00003 0.00034 0.00233 0.00267 3.13415 D5 0.08495 -0.00005 -0.00517 -0.00675 -0.01192 0.07303 D6 2.12588 -0.00004 -0.00645 -0.00616 -0.01261 2.11327 D7 -2.05165 -0.00005 -0.00584 -0.00646 -0.01230 -2.06395 D8 -3.07278 -0.00003 -0.00488 -0.00480 -0.00968 -3.08246 D9 -1.03185 -0.00002 -0.00616 -0.00421 -0.01037 -1.04222 D10 1.07380 -0.00003 -0.00555 -0.00451 -0.01006 1.06374 D11 -1.00326 -0.00002 0.00038 -0.00032 0.00006 -1.00320 D12 1.01917 0.00003 -0.00053 0.00079 0.00026 1.01943 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 -1.11917 0.00005 -0.00091 0.00111 0.00021 -1.11896 D16 1.00325 0.00002 -0.00038 0.00034 -0.00005 1.00320 D17 1.11915 -0.00005 0.00090 -0.00109 -0.00019 1.11896 D18 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943 D20 -1.07392 0.00003 0.00561 0.00453 0.01014 -1.06377 D21 2.05150 0.00005 0.00590 0.00652 0.01242 2.06392 D22 3.07267 0.00003 0.00494 0.00482 0.00976 3.08243 D23 -0.08510 0.00005 0.00523 0.00680 0.01203 -0.07306 D24 1.03174 0.00002 0.00622 0.00424 0.01046 1.04219 D25 -2.12603 0.00004 0.00651 0.00622 0.01273 -2.11330 D26 -3.13145 -0.00003 -0.00033 -0.00237 -0.00270 -3.13415 D27 0.01551 -0.00003 -0.00103 -0.00116 -0.00219 0.01332 D28 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D29 3.14046 0.00000 -0.00073 0.00087 0.00015 3.14061 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016784 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-2.567186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996652 -0.224875 0.136457 2 1 0 -3.028824 -1.312802 0.120987 3 1 0 -3.922185 0.283942 0.392563 4 6 0 -1.880569 0.446085 -0.150600 5 1 0 -1.897611 1.537446 -0.120755 6 6 0 -0.558913 -0.177572 -0.505116 7 1 0 -0.667809 -1.268542 -0.565642 8 1 0 -0.241586 0.162726 -1.501634 9 6 0 0.558922 0.177559 0.505162 10 1 0 0.667817 1.268530 0.565687 11 1 0 0.241597 -0.162738 1.501681 12 6 0 1.880577 -0.446095 0.150637 13 1 0 1.897631 -1.537457 0.120816 14 6 0 2.996647 0.224871 -0.136459 15 1 0 3.922181 -0.283941 -0.392570 16 1 0 3.028809 1.312799 -0.121006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086783 1.849713 0.000000 4 C 1.333503 2.118002 2.118846 0.000000 5 H 2.092803 3.076036 2.435912 1.091902 0.000000 6 C 2.521195 2.789482 3.511469 1.503797 2.209329 7 H 2.646827 2.459229 3.730861 2.140793 3.095789 8 H 3.228616 3.546657 4.141193 2.142860 2.557167 9 C 3.597222 3.903932 4.483784 2.540325 2.876738 10 H 3.980305 4.530583 4.697606 2.771959 2.669258 11 H 3.514819 3.731570 4.332060 2.757587 3.177914 12 C 4.882264 4.985406 5.853506 3.877235 4.275839 13 H 5.067259 4.931574 6.104227 4.275851 4.890526 14 C 6.016343 6.223906 6.939278 4.882251 5.067234 15 H 6.939280 7.045478 7.903986 5.853494 6.104205 16 H 6.223898 6.606607 7.045467 4.985385 4.931540 6 7 8 9 10 6 C 0.000000 7 H 1.098061 0.000000 8 H 1.099794 1.762463 0.000000 9 C 1.548010 2.177774 2.160617 0.000000 10 H 2.177773 3.082294 2.514683 1.098061 0.000000 11 H 2.160618 2.514686 3.059296 1.099794 1.762463 12 C 2.540321 2.771957 2.757578 1.503797 2.140792 13 H 2.876749 2.669274 3.177926 2.209330 3.095789 14 C 3.597204 3.980291 3.514785 2.521194 2.646824 15 H 4.483769 4.697595 4.332031 3.511469 3.730859 16 H 3.903907 4.530564 3.731526 2.789480 2.459225 11 12 13 14 15 11 H 0.000000 12 C 2.142864 0.000000 13 H 2.557164 1.091902 0.000000 14 C 3.228629 1.333503 2.092803 0.000000 15 H 4.141205 2.118847 2.435912 1.086783 0.000000 16 H 3.546671 2.118002 3.076036 1.088512 1.849713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997449 0.204709 0.150046 2 1 0 3.033591 1.291254 0.204572 3 1 0 3.921108 -0.322896 0.372718 4 6 0 1.878937 -0.442329 -0.179355 5 1 0 1.891996 -1.533405 -0.219766 6 6 0 0.559580 0.207650 -0.492771 7 1 0 0.672459 1.299850 -0.483027 8 1 0 0.241056 -0.066693 -1.509051 9 6 0 -0.559586 -0.207647 0.492791 10 1 0 -0.672463 -1.299847 0.483045 11 1 0 -0.241062 0.066695 1.509071 12 6 0 -1.878941 0.442330 0.179365 13 1 0 -1.892011 1.533404 0.219801 14 6 0 -2.997440 -0.204711 -0.150075 15 1 0 -3.921100 0.322889 -0.372753 16 1 0 -3.033572 -1.291256 -0.204618 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453229 1.3358264 1.3156307 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177210388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_anti2_opt_DFT_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006779 0.000082 0.000158 Ang= -0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611708798 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000030042 -0.000050512 -0.000067026 2 1 -0.000025588 -0.000005733 0.000021827 3 1 -0.000044582 -0.000006701 0.000021404 4 6 -0.000235401 0.000135647 0.000050550 5 1 0.000084599 -0.000016868 0.000002954 6 6 0.000192005 -0.000191900 -0.000231395 7 1 -0.000015826 0.000051198 0.000060605 8 1 -0.000033285 0.000012833 0.000056060 9 6 -0.000192498 0.000191974 0.000230782 10 1 0.000015816 -0.000051130 -0.000060530 11 1 0.000033586 -0.000012985 -0.000056009 12 6 0.000236116 -0.000135281 -0.000050241 13 1 -0.000084815 0.000016750 -0.000003155 14 6 -0.000030176 0.000050259 0.000067989 15 1 0.000044482 0.000006685 -0.000021628 16 1 0.000025526 0.000005764 -0.000022186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236116 RMS 0.000098693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204357 RMS 0.000048263 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.24D-06 DEPred=-2.57D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6511D-01 1.1815D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01747 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026 Eigenvalues --- 0.04029 0.05348 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16211 0.21784 0.21943 Eigenvalues --- 0.22000 0.22075 0.27515 0.31462 0.32634 Eigenvalues --- 0.35126 0.35330 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36649 0.36708 0.36806 0.37820 Eigenvalues --- 0.62902 0.68571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.47867045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50694 -0.46196 -0.15693 0.11195 Iteration 1 RMS(Cart)= 0.00314073 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R5 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.92532 0.00009 0.00005 0.00009 0.00014 2.92545 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00002 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A7 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A8 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A9 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A11 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A12 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A13 1.91295 0.00001 0.00016 -0.00003 0.00012 1.91307 A14 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A15 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A17 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A18 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A19 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01984 A20 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 -3.14060 0.00002 0.00005 0.00078 0.00082 -3.13978 D2 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D3 0.00686 -0.00001 -0.00004 -0.00006 -0.00011 0.00675 D4 3.13415 -0.00002 0.00083 -0.00100 -0.00017 3.13398 D5 0.07303 -0.00002 -0.00534 -0.00057 -0.00591 0.06712 D6 2.11327 0.00000 -0.00524 -0.00038 -0.00562 2.10765 D7 -2.06395 -0.00001 -0.00529 -0.00051 -0.00579 -2.06975 D8 -3.08246 -0.00003 -0.00448 -0.00148 -0.00596 -3.08842 D9 -1.04222 -0.00001 -0.00438 -0.00128 -0.00567 -1.04789 D10 1.06374 -0.00002 -0.00443 -0.00142 -0.00584 1.05790 D11 -1.00320 -0.00002 -0.00031 -0.00001 -0.00031 -1.00351 D12 1.01943 0.00002 0.00020 0.00031 0.00051 1.01995 D13 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11896 0.00004 0.00051 0.00032 0.00083 -1.11814 D16 1.00320 0.00002 0.00031 0.00000 0.00031 1.00351 D17 1.11896 -0.00004 -0.00051 -0.00032 -0.00083 1.11814 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01943 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D20 -1.06377 0.00002 0.00446 0.00143 0.00589 -1.05789 D21 2.06392 0.00001 0.00534 0.00050 0.00584 2.06976 D22 3.08243 0.00003 0.00451 0.00149 0.00600 3.08843 D23 -0.07306 0.00002 0.00539 0.00056 0.00595 -0.06711 D24 1.04219 0.00001 0.00441 0.00130 0.00571 1.04790 D25 -2.11330 0.00000 0.00529 0.00037 0.00566 -2.10764 D26 -3.13415 0.00002 -0.00084 0.00101 0.00017 -3.13398 D27 0.01332 -0.00001 -0.00094 0.00016 -0.00078 0.01254 D28 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D29 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008330 0.001800 NO RMS Displacement 0.003140 0.001200 NO Predicted change in Energy=-7.866415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998331 -0.225095 0.135123 2 1 0 -3.031760 -1.312945 0.117446 3 1 0 -3.923589 0.284049 0.391844 4 6 0 -1.881196 0.445382 -0.149027 5 1 0 -1.896352 1.536658 -0.116397 6 6 0 -0.559531 -0.178992 -0.504000 7 1 0 -0.668460 -1.270024 -0.561561 8 1 0 -0.244016 0.159349 -1.501664 9 6 0 0.559535 0.178985 0.504021 10 1 0 0.668464 1.270017 0.561584 11 1 0 0.244019 -0.159357 1.501686 12 6 0 1.881198 -0.445391 0.149050 13 1 0 1.896351 -1.536666 0.116408 14 6 0 2.998338 0.225086 -0.135089 15 1 0 3.923594 -0.284058 -0.391812 16 1 0 3.031769 1.312936 -0.117403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093177 3.076373 2.436602 1.091868 0.000000 6 C 2.521577 2.789975 3.511955 1.504209 2.209248 7 H 2.646800 2.459285 3.730950 2.140919 3.095700 8 H 3.226937 3.544106 4.140070 2.142848 2.558546 9 C 3.599691 3.908029 4.485757 2.540591 2.873948 10 H 3.982790 4.534381 4.699776 2.772319 2.666278 11 H 3.519183 3.738664 4.335586 2.758097 3.174247 12 C 4.884520 4.989069 5.855475 3.877878 4.274210 13 H 5.067395 4.933187 6.104307 4.274205 4.887138 14 C 6.019611 6.228273 6.942204 4.884524 5.067402 15 H 6.942204 7.049461 7.906652 5.855477 6.104313 16 H 6.228276 6.611867 7.049464 4.989075 4.933197 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548083 2.177858 2.160753 0.000000 10 H 2.177858 3.082309 2.514596 1.097967 0.000000 11 H 2.160753 2.514595 3.059390 1.099709 1.762684 12 C 2.540591 2.772318 2.758098 1.504209 2.140919 13 H 2.873942 2.666270 3.174240 2.209248 3.095700 14 C 3.599695 3.982793 3.519191 2.521576 2.646799 15 H 4.485760 4.699777 4.335592 3.511954 3.730950 16 H 3.908036 4.534386 3.738677 2.789975 2.459284 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558550 1.091868 0.000000 14 C 3.226934 1.333519 2.093177 0.000000 15 H 4.140068 2.118948 2.436601 1.086846 0.000000 16 H 3.544101 2.118141 3.076373 1.088507 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203169 0.150329 2 1 0 3.036870 1.289388 0.209966 3 1 0 3.922394 -0.326547 0.370103 4 6 0 1.879457 -0.441046 -0.180570 5 1 0 1.890331 -1.531933 -0.225541 6 6 0 0.560299 0.212142 -0.490105 7 1 0 0.673512 1.304072 -0.470038 8 1 0 0.243595 -0.053238 -1.509238 9 6 0 -0.560298 -0.212143 0.490101 10 1 0 -0.673512 -1.304073 0.470034 11 1 0 -0.243594 0.053237 1.509234 12 6 0 -1.879456 0.441046 0.180566 13 1 0 -1.890326 1.531934 0.225526 14 6 0 -2.999177 -0.203169 -0.150321 15 1 0 -3.922395 0.326548 -0.370098 16 1 0 -3.036875 -1.289388 -0.209949 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859457273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Cope Rearrangement Tutorial\JH_hexadiene_anti2_opt_DFT_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003364 0.000035 0.000082 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014848 0.000013584 0.000005681 2 1 -0.000002444 -0.000005787 -0.000005265 3 1 -0.000009626 -0.000007574 -0.000010157 4 6 -0.000022021 -0.000006525 0.000027716 5 1 0.000008682 0.000001464 -0.000017252 6 6 0.000015255 -0.000016127 -0.000036232 7 1 -0.000000769 0.000003717 0.000008984 8 1 0.000008542 -0.000003822 0.000002103 9 6 -0.000015207 0.000016073 0.000036334 10 1 0.000000762 -0.000003732 -0.000008984 11 1 -0.000008592 0.000003821 -0.000002087 12 6 0.000021996 0.000006603 -0.000027933 13 1 -0.000008670 -0.000001474 0.000017397 14 6 -0.000014889 -0.000013583 -0.000005916 15 1 0.000009656 0.000007576 0.000010254 16 1 0.000002475 0.000005785 0.000005357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036334 RMS 0.000013595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015587 RMS 0.000006613 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-7.87D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6511D-01 6.1187D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01762 Eigenvalues --- 0.03144 0.03198 0.03198 0.03335 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21613 0.21944 Eigenvalues --- 0.22000 0.22055 0.27249 0.30164 0.31462 Eigenvalues --- 0.35066 0.35330 0.35424 0.35425 0.36368 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37871 Eigenvalues --- 0.62902 0.68098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.10281643D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90152 0.20206 -0.13893 0.03115 0.00420 Iteration 1 RMS(Cart)= 0.00008832 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00001 -0.00002 -0.00001 1.88827 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D2 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D3 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D4 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D5 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D6 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D7 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D8 -3.08842 0.00000 0.00021 -0.00003 0.00018 -3.08824 D9 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D10 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D11 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D12 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D17 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D20 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D21 2.06976 0.00000 -0.00012 0.00004 -0.00009 2.06967 D22 3.08843 0.00000 -0.00022 0.00003 -0.00019 3.08824 D23 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D24 1.04790 -0.00001 -0.00034 0.00001 -0.00032 1.04758 D25 -2.10764 0.00000 -0.00018 0.00006 -0.00011 -2.10775 D26 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D27 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D28 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D29 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.674887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7347 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7838 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1906 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1906 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7838 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.896 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7188 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.387 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5641 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.8457 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.7594 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5878 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.9533 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -60.0396 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6132 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4969 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.4387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0001 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4968 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4388 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6124 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5884 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.954 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.8452 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 60.0403 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.7588 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5639 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7187 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3869 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998331 -0.225095 0.135123 2 1 0 -3.031760 -1.312945 0.117446 3 1 0 -3.923589 0.284049 0.391844 4 6 0 -1.881196 0.445382 -0.149027 5 1 0 -1.896352 1.536658 -0.116397 6 6 0 -0.559531 -0.178992 -0.504000 7 1 0 -0.668460 -1.270024 -0.561561 8 1 0 -0.244016 0.159349 -1.501664 9 6 0 0.559535 0.178985 0.504021 10 1 0 0.668464 1.270017 0.561584 11 1 0 0.244019 -0.159357 1.501686 12 6 0 1.881198 -0.445391 0.149050 13 1 0 1.896351 -1.536666 0.116408 14 6 0 2.998338 0.225086 -0.135089 15 1 0 3.923594 -0.284058 -0.391812 16 1 0 3.031769 1.312936 -0.117403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093177 3.076373 2.436602 1.091868 0.000000 6 C 2.521577 2.789975 3.511955 1.504209 2.209248 7 H 2.646800 2.459285 3.730950 2.140919 3.095700 8 H 3.226937 3.544106 4.140070 2.142848 2.558546 9 C 3.599691 3.908029 4.485757 2.540591 2.873948 10 H 3.982790 4.534381 4.699776 2.772319 2.666278 11 H 3.519183 3.738664 4.335586 2.758097 3.174247 12 C 4.884520 4.989069 5.855475 3.877878 4.274210 13 H 5.067395 4.933187 6.104307 4.274205 4.887138 14 C 6.019611 6.228273 6.942204 4.884524 5.067402 15 H 6.942204 7.049461 7.906652 5.855477 6.104313 16 H 6.228276 6.611867 7.049464 4.989075 4.933197 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548083 2.177858 2.160753 0.000000 10 H 2.177858 3.082309 2.514596 1.097967 0.000000 11 H 2.160753 2.514595 3.059390 1.099709 1.762684 12 C 2.540591 2.772318 2.758098 1.504209 2.140919 13 H 2.873942 2.666270 3.174240 2.209248 3.095700 14 C 3.599695 3.982793 3.519191 2.521576 2.646799 15 H 4.485760 4.699777 4.335592 3.511954 3.730950 16 H 3.908036 4.534386 3.738677 2.789975 2.459284 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558550 1.091868 0.000000 14 C 3.226934 1.333519 2.093177 0.000000 15 H 4.140068 2.118948 2.436601 1.086846 0.000000 16 H 3.544101 2.118141 3.076373 1.088507 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203169 0.150329 2 1 0 3.036870 1.289388 0.209966 3 1 0 3.922394 -0.326547 0.370103 4 6 0 1.879457 -0.441046 -0.180570 5 1 0 1.890331 -1.531933 -0.225541 6 6 0 0.560299 0.212142 -0.490105 7 1 0 0.673512 1.304072 -0.470038 8 1 0 0.243595 -0.053238 -1.509238 9 6 0 -0.560298 -0.212143 0.490101 10 1 0 -0.673512 -1.304073 0.470034 11 1 0 -0.243594 0.053237 1.509234 12 6 0 -1.879456 0.441046 0.180566 13 1 0 -1.890326 1.531934 0.225526 14 6 0 -2.999177 -0.203169 -0.150321 15 1 0 -3.922395 0.326548 -0.370098 16 1 0 -3.036875 -1.289388 -0.209949 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772928 1.3347689 1.3143450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012412 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610143 -0.056899 6 C -0.032343 -0.012412 0.004904 0.388361 -0.056899 5.054533 7 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 8 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 11 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.000082 0.001651 -0.000045 2 H 0.007093 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037947 -0.032391 -0.041030 -0.002065 0.000502 0.003959 5 H 0.005400 -0.001951 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367802 0.363104 0.351928 -0.038447 -0.044004 -0.041030 7 H 0.597703 -0.035495 -0.038447 0.005350 -0.004591 -0.002065 8 H -0.035495 0.596271 -0.044004 -0.004591 0.006301 0.000502 9 C -0.038447 -0.044004 5.054533 0.367802 0.363104 0.388361 10 H 0.005350 -0.004591 0.367802 0.597702 -0.035495 -0.037947 11 H -0.004591 0.006301 0.363104 -0.035495 0.596271 -0.032391 12 C -0.002065 0.000502 0.388361 -0.037947 -0.032391 4.770391 13 H 0.004042 -0.000168 -0.056900 0.005400 -0.001951 0.367101 14 C 0.000082 0.001651 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000020 0.000066 -0.012413 0.007093 0.000154 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 -0.000103 0.000191 7 H 0.004042 0.000082 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056900 -0.032343 0.004904 -0.012413 10 H 0.005400 -0.006775 0.000054 0.007093 11 H -0.001951 0.000816 -0.000207 0.000154 12 C 0.367101 0.684987 -0.024702 -0.035268 13 H 0.610144 -0.047489 -0.008201 0.006120 14 C -0.047489 5.007051 0.365379 0.368717 15 H -0.008201 0.365379 0.568439 -0.043773 16 H 0.006120 0.368717 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149993 9 C -0.301883 10 H 0.137768 11 H 0.149994 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Electronic spatial extent (au): = 926.2720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1433 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5346 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2918 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859457273D+02 E-N=-9.649384706382D+02 KE= 2.322230955218D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H10|JRH111|22-Oc t-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||JH_hexadiene_anti2_o pt_DFT_631Gd||0,1|C,-2.9983314137,-0.2250947624,0.1351228082|H,-3.0317 599311,-1.312945189,0.117446444|H,-3.9235888931,0.2840485462,0.3918441 07|C,-1.8811955842,0.4453824756,-0.1490273602|H,-1.8963523416,1.536657 6847,-0.1163974945|C,-0.5595314722,-0.178991744,-0.5039995947|H,-0.668 459819,-1.2700244344,-0.5615614653|H,-0.2440159478,0.1593493723,-1.501 6643924|C,0.559534514,0.1789845401,0.5040214452|H,0.6684636438,1.27001 71371,0.5615837719|H,0.244018586,-0.1593565728,1.5016861162|C,1.881198 3345,-0.445390734,0.1490499562|H,1.8963513109,-1.5366656335,0.11640802 72|C,2.9983376907,0.2250855577,-0.1350885084|H,3.9235942122,-0.2840583 254,-0.3918121162|H,3.0317692006,1.3129357418,-0.1174033743||Version=E M64W-G09RevD.01|State=1-A|HF=-234.6117104|RMSD=8.036e-009|RMSF=1.360e- 005|Dipole=-0.0000009,0.0000003,-0.0000016|Quadrupole=-0.1053078,1.840 2391,-1.7349314,-0.0634793,-0.8555963,-0.0765281|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 13:37:39 2013.