Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6992. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadien e_AM1.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74412 -0.34337 0. C -1.22901 -0.34337 0. C -0.67708 1.06771 0. C -1.22675 1.87225 1.16066 C -2.74187 1.87291 1.16017 C -3.29467 0.46229 1.15888 H -0.85647 -0.889 0.90656 H -3.11681 0.08966 -0.96539 H -3.11972 -1.39759 0.0635 H -0.85072 2.92638 1.09867 H -3.11373 2.41951 0.25385 H -3.02867 -0.04344 2.12419 H -4.41322 0.49735 1.09394 H -0.9457 1.57334 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,8) 1.1218 estimate D2E/DX2 ! ! R4 R(1,9) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,7) 1.1218 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,14) 1.1217 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,10) 1.1209 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,11) 1.1218 estimate D2E/DX2 ! ! R13 R(6,12) 1.1218 estimate D2E/DX2 ! ! R14 R(6,13) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,9) 109.5749 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3968 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.3908 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,14) 109.4252 estimate D2E/DX2 ! ! A12 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.5868 estimate D2E/DX2 ! ! A15 A(5,4,10) 109.5746 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.3871 estimate D2E/DX2 ! ! A18 A(6,5,11) 109.3914 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A20 A(1,6,12) 109.4108 estimate D2E/DX2 ! ! A21 A(1,6,13) 109.5686 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.42 estimate D2E/DX2 ! ! A23 A(5,6,13) 109.5728 estimate D2E/DX2 ! ! A24 A(12,6,13) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 65.8497 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 65.8411 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -173.1163 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -176.5529 estimate D2E/DX2 ! ! D6 D(9,1,2,7) -55.5104 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -65.9633 estimate D2E/DX2 ! ! D9 D(2,1,6,13) 176.4253 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -65.9498 estimate D2E/DX2 ! ! D11 D(8,1,6,12) 173.0046 estimate D2E/DX2 ! ! D12 D(8,1,6,13) 55.3933 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 176.4437 estimate D2E/DX2 ! ! D14 D(9,1,6,12) 55.3981 estimate D2E/DX2 ! ! D15 D(9,1,6,13) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -65.7889 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 173.1966 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -176.5742 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D23 D(14,3,4,10) -55.5543 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -65.8064 estimate D2E/DX2 ! ! D26 D(10,4,5,6) 176.5828 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 55.5383 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 65.8876 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -176.4932 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 65.8893 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -173.0704 estimate D2E/DX2 ! ! D33 D(11,5,6,13) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744120 -0.343370 0.000000 2 6 0 -1.229014 -0.343370 0.000000 3 6 0 -0.677083 1.067708 0.000000 4 6 0 -1.226746 1.872245 1.160661 5 6 0 -2.741871 1.872906 1.160172 6 6 0 -3.294671 0.462285 1.158876 7 1 0 -0.856465 -0.889004 0.906562 8 1 0 -3.116808 0.089659 -0.965385 9 1 0 -3.119717 -1.397590 0.063502 10 1 0 -0.850723 2.926382 1.098666 11 1 0 -3.113726 2.419507 0.253849 12 1 0 -3.028667 -0.043437 2.124191 13 1 0 -4.413219 0.497346 1.093938 14 1 0 -0.945701 1.573341 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 2.163981 1.121768 2.163967 2.797529 3.353688 8 H 1.121775 2.164081 2.800144 3.357085 2.799739 9 H 1.120931 2.165680 3.471050 3.934326 3.470100 10 H 3.934882 3.470079 2.166076 1.120911 2.165649 11 H 2.799024 3.354112 2.798040 2.163908 1.121816 12 H 2.164050 2.800160 3.358091 2.800919 2.164245 13 H 2.165501 3.470254 3.934555 3.471082 2.165631 14 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 2.799016 0.000000 8 H 2.164017 3.093722 0.000000 9 H 2.165546 2.468141 1.808460 0.000000 10 H 3.471063 3.820223 4.176415 4.991656 0.000000 11 H 2.163916 4.058018 2.629588 3.821845 2.468161 12 H 1.121760 2.629841 3.093697 2.467480 3.822953 13 H 1.120980 3.821986 2.467327 2.515100 4.311800 14 H 3.355745 3.093889 2.629642 3.822258 2.469126 11 12 13 14 11 H 0.000000 12 H 3.093785 0.000000 13 H 2.467617 1.808550 0.000000 14 H 2.626940 4.061159 4.173584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.287637 -0.461874 0.280217 2 6 0 0.243101 -1.445905 -0.205762 3 6 0 -1.155338 -0.992360 0.160890 4 6 0 -1.432986 0.404480 -0.357079 5 6 0 -0.388882 1.388660 0.129583 6 6 0 1.009912 0.935299 -0.235492 7 1 0 0.320345 -1.551277 -1.319896 8 1 0 1.295583 -0.450447 1.401905 9 1 0 2.302908 -0.793026 -0.060443 10 1 0 -2.448590 0.736057 -0.017892 11 1 0 -0.467318 1.494257 1.243660 12 1 0 1.127959 0.951294 -1.350909 13 1 0 1.760026 1.649673 0.192985 14 1 0 -1.271570 -1.006327 1.276446 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1208636 4.6964594 2.7995028 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5050987651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.307669365226 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0156 ********************************************************************** 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) Virtual (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 -- -1.39715 -1.13598 -1.09854 -0.83731 -0.79999 Alpha occ. eigenvalues -- -0.70566 -0.57793 -0.54567 -0.52860 -0.51152 Alpha occ. eigenvalues -- -0.50417 -0.45745 -0.44322 -0.42500 -0.33715 Alpha occ. eigenvalues -- -0.29260 Alpha virt. eigenvalues -- -0.04692 -0.03978 0.12808 0.13647 0.13857 Alpha virt. eigenvalues -- 0.14678 0.14848 0.15197 0.15762 0.16089 Alpha virt. eigenvalues -- 0.16501 0.17228 0.17461 0.17910 0.19001 Alpha virt. eigenvalues -- 0.19244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.103389 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.213367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047828 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.197058 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163221 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.921337 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.905933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892020 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827626 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.898499 0.000000 14 H 0.000000 0.852733 Mulliken charges: 1 1 C -0.103389 2 C -0.213367 3 C -0.170087 4 C -0.047828 5 C -0.197058 6 C -0.163221 7 H 0.094749 8 H 0.078663 9 H 0.094067 10 H 0.107980 11 H 0.172374 12 H 0.098350 13 H 0.101501 14 H 0.147267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069341 2 C -0.118618 3 C -0.022821 4 C 0.060151 5 C -0.024684 6 C 0.036631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5112 Y= 1.2177 Z= 1.2198 Tot= 1.7978 N-N= 1.315050987651D+02 E-N=-2.214394983825D+02 KE=-1.975945832028D+01 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 0.036130949 -0.022705234 -0.049966711 2 6 0.003171017 0.108125225 0.073698058 3 6 -0.110823228 -0.085896542 0.036784950 4 6 -0.073487682 0.032493331 -0.097577822 5 6 0.110026624 -0.085047236 -0.031486020 6 6 0.006065551 0.040695138 0.025242099 7 1 0.003602241 -0.006322649 -0.017785734 8 1 -0.002274063 0.000506303 -0.000043760 9 1 -0.000631874 0.000042857 0.000679827 10 1 0.006519939 -0.010697134 0.016959219 11 1 -0.006199572 0.024405854 0.035443179 12 1 -0.000408459 -0.000132545 -0.000141631 13 1 0.000315656 -0.001581838 -0.002085266 14 1 0.027992901 0.006114471 0.010279612 ------------------------------------------------------------------- Cartesian Forces: Max 0.110823228 RMS 0.044919384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105018106 RMS 0.023163214 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.00815 0.00981 0.02386 0.02612 Eigenvalues --- 0.03684 0.04159 0.04618 0.05083 0.05649 Eigenvalues --- 0.06321 0.07513 0.08427 0.08699 0.09173 Eigenvalues --- 0.09186 0.11843 0.11937 0.12533 0.16663 Eigenvalues --- 0.16868 0.22897 0.29536 0.29561 0.29740 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31384 Eigenvalues --- 0.31385 0.31386 0.31394 0.31465 0.31470 Eigenvalues --- 0.31472 RFO step: Lambda=-1.18398701D-01 EMin= 7.98705623D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04724672 RMS(Int)= 0.00250551 Iteration 2 RMS(Cart)= 0.00256566 RMS(Int)= 0.00087280 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00087279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.03802 0.00000 -0.05568 -0.05572 2.80742 R2 2.86291 0.01453 0.00000 0.02332 0.02275 2.88566 R3 2.11985 0.00099 0.00000 0.00143 0.00143 2.12128 R4 2.11825 0.00021 0.00000 0.00030 0.00030 2.11855 R5 2.86327 -0.09740 0.00000 -0.14688 -0.14668 2.71659 R6 2.11983 -0.01010 0.00000 -0.01460 -0.01460 2.10523 R7 2.86376 -0.07110 0.00000 -0.10620 -0.10563 2.75812 R8 2.11967 -0.01279 0.00000 -0.01848 -0.01848 2.10119 R9 2.86317 -0.10502 0.00000 -0.15371 -0.15362 2.70955 R10 2.11821 -0.00881 0.00000 -0.01271 -0.01271 2.10551 R11 2.86307 -0.02982 0.00000 -0.03936 -0.03957 2.82350 R12 2.11992 -0.01469 0.00000 -0.02123 -0.02123 2.09869 R13 2.11982 -0.00016 0.00000 -0.00023 -0.00023 2.11959 R14 2.11834 -0.00024 0.00000 -0.00035 -0.00035 2.11799 A1 1.94271 -0.04015 0.00000 -0.08497 -0.08553 1.85718 A2 1.90946 0.01313 0.00000 0.03370 0.03419 1.94365 A3 1.91248 0.01322 0.00000 0.01934 0.01872 1.93120 A4 1.90952 0.01287 0.00000 0.02797 0.02865 1.93817 A5 1.91244 0.00743 0.00000 0.00933 0.00916 1.92161 A6 1.87599 -0.00522 0.00000 -0.00235 -0.00313 1.87287 A7 1.94364 0.01038 0.00000 0.02009 0.01935 1.96300 A8 1.90933 0.00557 0.00000 0.02236 0.02146 1.93079 A9 1.90923 0.00557 0.00000 0.02982 0.02875 1.93798 A10 1.94153 0.01531 0.00000 0.02391 0.02401 1.96553 A11 1.90983 0.01301 0.00000 0.05386 0.05210 1.96193 A12 1.90967 0.00011 0.00000 0.01359 0.01141 1.92107 A13 1.94195 0.00900 0.00000 0.01115 0.00977 1.95172 A14 1.91265 0.01600 0.00000 0.06264 0.05943 1.97208 A15 1.91244 0.01116 0.00000 0.05314 0.05020 1.96264 A16 1.94385 0.00854 0.00000 0.03191 0.03040 1.97425 A17 1.90917 0.00008 0.00000 0.00525 0.00287 1.91203 A18 1.90924 0.01401 0.00000 0.05205 0.05134 1.96058 A19 1.94248 -0.00558 0.00000 -0.00223 -0.00283 1.93966 A20 1.90958 -0.00251 0.00000 -0.01856 -0.01859 1.89099 A21 1.91233 0.00369 0.00000 0.01400 0.01433 1.92666 A22 1.90974 0.00133 0.00000 0.00143 0.00146 1.91120 A23 1.91241 0.00361 0.00000 0.00438 0.00451 1.91692 A24 1.87608 -0.00036 0.00000 0.00103 0.00103 1.87712 D1 -0.96330 -0.01407 0.00000 -0.05803 -0.05796 -1.02125 D2 1.14929 0.00334 0.00000 0.00728 0.00771 1.15700 D3 1.14914 -0.01512 0.00000 -0.05537 -0.05600 1.09315 D4 -3.02145 0.00228 0.00000 0.00993 0.00967 -3.01178 D5 -3.08143 -0.00605 0.00000 -0.02720 -0.02711 -3.10854 D6 -0.96884 0.01136 0.00000 0.03810 0.03856 -0.93028 D7 0.96137 -0.00159 0.00000 0.00594 0.00558 0.96694 D8 -1.15128 0.00203 0.00000 0.01797 0.01771 -1.13357 D9 3.07920 0.00178 0.00000 0.01941 0.01915 3.09835 D10 -1.15104 -0.00069 0.00000 -0.00006 0.00007 -1.15097 D11 3.01950 0.00293 0.00000 0.01197 0.01220 3.03170 D12 0.96679 0.00268 0.00000 0.01341 0.01365 0.98044 D13 3.07952 -0.00623 0.00000 -0.01904 -0.01907 3.06046 D14 0.96688 -0.00261 0.00000 -0.00701 -0.00694 0.95994 D15 -1.08583 -0.00286 0.00000 -0.00557 -0.00549 -1.09132 D16 0.96442 0.01948 0.00000 0.05925 0.06065 1.02507 D17 -1.14768 0.00081 0.00000 -0.00903 -0.00932 -1.15701 D18 -1.14823 0.00207 0.00000 -0.00169 -0.00100 -1.14924 D19 3.02285 -0.01660 0.00000 -0.06997 -0.07098 2.95188 D20 -0.96406 0.00710 0.00000 0.03492 0.03583 -0.92823 D21 -3.08180 -0.02356 0.00000 -0.08126 -0.08190 3.11949 D22 1.14814 0.03333 0.00000 0.12680 0.12785 1.27598 D23 -0.96960 0.00267 0.00000 0.01062 0.01012 -0.95949 D24 0.96409 -0.01760 0.00000 -0.06996 -0.07010 0.89399 D25 -1.14854 -0.04074 0.00000 -0.15933 -0.15937 -1.30791 D26 3.08195 0.01588 0.00000 0.05176 0.05253 3.13448 D27 0.96933 -0.00726 0.00000 -0.03762 -0.03675 0.93258 D28 -0.96260 0.00010 0.00000 0.01765 0.01739 -0.94521 D29 1.14995 -0.00577 0.00000 -0.00609 -0.00665 1.14331 D30 -3.08039 -0.00332 0.00000 -0.00144 -0.00188 -3.08227 D31 1.14999 0.01510 0.00000 0.07965 0.08057 1.23055 D32 -3.02065 0.00923 0.00000 0.05592 0.05653 -2.96412 D33 -0.96781 0.01168 0.00000 0.06057 0.06130 -0.90651 Item Value Threshold Converged? Maximum Force 0.105018 0.000450 NO RMS Force 0.023163 0.000300 NO Maximum Displacement 0.133629 0.001800 NO RMS Displacement 0.048426 0.001200 NO Predicted change in Energy=-6.159139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740234 -0.347874 -0.033054 2 6 0 -1.257891 -0.300808 0.053624 3 6 0 -0.747797 1.042741 0.018201 4 6 0 -1.270019 1.870122 1.101238 5 6 0 -2.702950 1.846863 1.146450 6 6 0 -3.267395 0.463454 1.148322 7 1 0 -0.900460 -0.840518 0.960290 8 1 0 -3.106482 0.073414 -1.006940 9 1 0 -3.106675 -1.405404 0.031708 10 1 0 -0.861342 2.906618 1.092960 11 1 0 -3.110962 2.468006 0.321165 12 1 0 -2.972726 -0.059937 2.095584 13 1 0 -4.386928 0.509538 1.121846 14 1 0 -0.926676 1.538398 -0.960908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485621 0.000000 3 C 2.430276 1.437559 0.000000 4 C 2.892690 2.410515 1.459536 0.000000 5 C 2.491884 2.809796 2.396285 1.433832 0.000000 6 C 1.527024 2.412586 2.821546 2.443449 1.494129 7 H 2.148069 1.114041 2.111280 2.739345 3.241241 8 H 1.122531 2.163823 2.748437 3.323428 2.818696 9 H 1.121091 2.153745 3.399692 3.904648 3.461631 10 H 3.922991 3.394857 2.154539 1.114185 2.125432 11 H 2.862182 3.342422 2.776278 2.086876 1.110580 12 H 2.160570 2.677365 3.237550 2.759178 2.146979 13 H 2.186447 3.404208 3.840002 3.400990 2.150541 14 H 2.776316 2.126419 1.111903 2.116689 2.773311 6 7 8 9 10 6 C 0.000000 7 H 2.708889 0.000000 8 H 2.196174 3.093833 0.000000 9 H 2.182954 2.459421 1.807123 0.000000 10 H 3.429461 3.749688 4.180584 4.976074 0.000000 11 H 2.174141 4.030029 2.738239 3.884213 2.418437 12 H 1.121639 2.488471 3.108269 2.467350 3.776724 13 H 1.120794 3.742220 2.522197 2.548421 4.263400 14 H 3.329163 3.057929 2.626757 3.795215 2.468738 11 12 13 14 11 H 0.000000 12 H 3.091628 0.000000 13 H 2.470785 1.808987 0.000000 14 H 2.697960 4.010379 4.167705 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.322869 -0.359023 0.304801 2 6 0 0.355294 -1.349577 -0.233409 3 6 0 -0.999924 -1.055826 0.145628 4 6 0 -1.435703 0.262181 -0.305147 5 6 0 -0.531774 1.294043 0.112044 6 6 0 0.891826 1.002591 -0.235576 7 1 0 0.452216 -1.431464 -1.340201 8 1 0 1.330642 -0.363231 1.427298 9 1 0 2.363742 -0.597175 -0.036830 10 1 0 -2.492715 0.487319 -0.034134 11 1 0 -0.669329 1.492725 1.196014 12 1 0 1.010659 0.993513 -1.350865 13 1 0 1.555001 1.810784 0.168409 14 1 0 -1.165742 -1.158804 1.240264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4324157 4.8612004 2.9419445 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0792012350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998816 -0.002543 -0.000099 -0.048591 Ang= -5.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.248153279075 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0124 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 0.015026865 -0.025301366 -0.041866785 2 6 0.006831356 0.057606833 0.054330255 3 6 -0.060781628 -0.060298994 0.008581215 4 6 -0.031589292 0.050662400 -0.052243984 5 6 0.062964397 -0.062168160 -0.026524032 6 6 -0.009230835 0.023875601 0.019557089 7 1 0.004350656 -0.009413527 -0.010498149 8 1 -0.002001412 0.001221335 0.002276665 9 1 -0.001860266 0.000645694 0.000887471 10 1 0.007150723 -0.005692693 0.012399565 11 1 -0.013136218 0.024151359 0.031668679 12 1 -0.001243694 -0.000451520 0.001054976 13 1 0.000329478 -0.002518766 -0.002810498 14 1 0.023189870 0.007681803 0.003187532 ------------------------------------------------------------------- Cartesian Forces: Max 0.062964397 RMS 0.028891316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041664413 RMS 0.012282000 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.95D-02 DEPred=-6.16D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 5.0454D-01 1.2713D+00 Trust test= 9.66D-01 RLast= 4.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00778 0.00824 0.00906 0.02068 0.02333 Eigenvalues --- 0.03370 0.03939 0.04399 0.05083 0.05722 Eigenvalues --- 0.06455 0.07441 0.08341 0.08670 0.08961 Eigenvalues --- 0.09145 0.12130 0.12369 0.12552 0.16290 Eigenvalues --- 0.16716 0.22701 0.28383 0.29464 0.29590 Eigenvalues --- 0.30551 0.30841 0.31369 0.31379 0.31384 Eigenvalues --- 0.31386 0.31391 0.31464 0.31470 0.31470 Eigenvalues --- 0.46568 RFO step: Lambda=-3.72676960D-02 EMin= 7.78254259D-03 Quartic linear search produced a step of 0.92503. Iteration 1 RMS(Cart)= 0.08305952 RMS(Int)= 0.03857943 Iteration 2 RMS(Cart)= 0.03881119 RMS(Int)= 0.00672228 Iteration 3 RMS(Cart)= 0.00206797 RMS(Int)= 0.00639586 Iteration 4 RMS(Cart)= 0.00000478 RMS(Int)= 0.00639585 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00639585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80742 -0.00659 -0.05154 0.05137 -0.00080 2.80662 R2 2.88566 0.01825 0.02104 0.05523 0.07411 2.95976 R3 2.12128 -0.00086 0.00132 -0.00643 -0.00510 2.11617 R4 2.11855 0.00005 0.00028 -0.00024 0.00004 2.11860 R5 2.71659 -0.04085 -0.13569 0.02262 -0.11323 2.60336 R6 2.10523 -0.00259 -0.01351 0.01063 -0.00287 2.10236 R7 2.75812 -0.02047 -0.09771 0.06556 -0.03015 2.72797 R8 2.10119 -0.00311 -0.01709 0.01424 -0.00286 2.09834 R9 2.70955 -0.04166 -0.14210 0.04524 -0.09563 2.61392 R10 2.10551 -0.00277 -0.01176 0.00680 -0.00495 2.10055 R11 2.82350 -0.00543 -0.03661 0.04695 0.01031 2.83380 R12 2.09869 -0.00520 -0.01964 0.00853 -0.01111 2.08758 R13 2.11959 0.00077 -0.00021 0.00410 0.00389 2.12348 R14 2.11799 -0.00037 -0.00033 -0.00121 -0.00153 2.11646 A1 1.85718 -0.02643 -0.07912 -0.06531 -0.14965 1.70753 A2 1.94365 0.00997 0.03163 0.04087 0.07458 2.01823 A3 1.93120 0.00906 0.01732 0.02382 0.03705 1.96826 A4 1.93817 0.00759 0.02650 0.00712 0.03851 1.97667 A5 1.92161 0.00356 0.00848 -0.01075 -0.00143 1.92018 A6 1.87287 -0.00329 -0.00289 0.00457 -0.00220 1.87066 A7 1.96300 0.00803 0.01790 0.02484 0.03806 2.00106 A8 1.93079 0.00240 0.01985 0.00874 0.02089 1.95168 A9 1.93798 0.00564 0.02659 0.05831 0.07993 2.01791 A10 1.96553 0.00854 0.02221 0.01775 0.03748 2.00301 A11 1.96193 0.01019 0.04819 0.06210 0.10293 2.06486 A12 1.92107 0.00006 0.01055 0.01471 0.01336 1.93443 A13 1.95172 0.00133 0.00903 0.00802 -0.00187 1.94985 A14 1.97208 0.01321 0.05497 0.09230 0.12256 2.09464 A15 1.96264 0.01166 0.04643 0.09982 0.12242 2.08506 A16 1.97425 0.00825 0.02812 0.06878 0.08563 2.05988 A17 1.91203 0.00219 0.00265 0.05993 0.04232 1.95435 A18 1.96058 0.00843 0.04749 0.04716 0.08070 2.04129 A19 1.93966 -0.00056 -0.00261 0.02409 0.01996 1.95962 A20 1.89099 -0.00470 -0.01720 -0.04713 -0.06542 1.82557 A21 1.92666 0.00262 0.01326 0.01824 0.03256 1.95922 A22 1.91120 0.00059 0.00135 -0.00225 -0.00026 1.91093 A23 1.91692 0.00190 0.00417 0.00948 0.01212 1.92904 A24 1.87712 0.00008 0.00096 -0.00427 -0.00284 1.87428 D1 -1.02125 -0.01163 -0.05361 -0.08570 -0.13894 -1.16019 D2 1.15700 0.00361 0.00713 0.01617 0.02373 1.18073 D3 1.09315 -0.01337 -0.05180 -0.09476 -0.14957 0.94357 D4 -3.01178 0.00188 0.00894 0.00711 0.01309 -2.99869 D5 -3.10854 -0.00504 -0.02508 -0.04670 -0.06974 3.10491 D6 -0.93028 0.01020 0.03567 0.05517 0.09293 -0.83735 D7 0.96694 -0.00115 0.00516 0.00946 0.01397 0.98091 D8 -1.13357 0.00149 0.01638 0.02779 0.04389 -1.08968 D9 3.09835 0.00269 0.01771 0.05049 0.06848 -3.11635 D10 -1.15097 -0.00103 0.00007 -0.00331 -0.00281 -1.15378 D11 3.03170 0.00161 0.01129 0.01503 0.02711 3.05881 D12 0.98044 0.00281 0.01262 0.03773 0.05170 1.03214 D13 3.06046 -0.00398 -0.01764 -0.00658 -0.02401 3.03645 D14 0.95994 -0.00134 -0.00642 0.01176 0.00591 0.96586 D15 -1.09132 -0.00014 -0.00508 0.03446 0.03051 -1.06081 D16 1.02507 0.01493 0.05610 0.03760 0.09808 1.12315 D17 -1.15701 -0.00007 -0.00863 -0.04583 -0.05680 -1.21381 D18 -1.14924 0.00139 -0.00093 -0.03737 -0.03759 -1.18682 D19 2.95188 -0.01361 -0.06565 -0.12079 -0.19246 2.75941 D20 -0.92823 0.01010 0.03315 0.14050 0.17640 -0.75183 D21 3.11949 -0.01817 -0.07576 -0.08114 -0.15912 2.96037 D22 1.27598 0.03011 0.11826 0.24767 0.36766 1.64364 D23 -0.95949 0.00184 0.00936 0.02603 0.03214 -0.92735 D24 0.89399 -0.01698 -0.06484 -0.18316 -0.24709 0.64690 D25 -1.30791 -0.03605 -0.14743 -0.34445 -0.49253 -1.80044 D26 3.13448 0.01200 0.04859 0.03358 0.08691 -3.06180 D27 0.93258 -0.00708 -0.03399 -0.12771 -0.15853 0.77405 D28 -0.94521 0.00139 0.01608 0.08036 0.09624 -0.84897 D29 1.14331 -0.00442 -0.00615 0.03547 0.02733 1.17063 D30 -3.08227 -0.00285 -0.00174 0.03454 0.03093 -3.05134 D31 1.23055 0.01768 0.07453 0.25359 0.33371 1.56426 D32 -2.96412 0.01186 0.05229 0.20870 0.26480 -2.69932 D33 -0.90651 0.01344 0.05670 0.20777 0.26840 -0.63811 Item Value Threshold Converged? Maximum Force 0.041664 0.000450 NO RMS Force 0.012282 0.000300 NO Maximum Displacement 0.529407 0.001800 NO RMS Displacement 0.117671 0.001200 NO Predicted change in Energy=-7.103472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752044 -0.388655 -0.105038 2 6 0 -1.294158 -0.268877 0.151932 3 6 0 -0.789755 1.005995 0.017156 4 6 0 -1.304256 1.963431 0.967173 5 6 0 -2.670825 1.832685 1.136618 6 6 0 -3.254104 0.451314 1.117866 7 1 0 -0.990973 -0.811049 1.074878 8 1 0 -3.104764 0.010307 -1.090146 9 1 0 -3.121797 -1.443899 -0.023558 10 1 0 -0.836282 2.968017 1.053073 11 1 0 -3.230978 2.620116 0.601315 12 1 0 -2.897475 -0.118460 2.018346 13 1 0 -4.371906 0.496271 1.171339 14 1 0 -0.739218 1.447418 -1.000469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485198 0.000000 3 C 2.410510 1.377638 0.000000 4 C 2.962775 2.376535 1.443581 0.000000 5 C 2.546107 2.698404 2.339880 1.383227 0.000000 6 C 1.566240 2.300672 2.755403 2.472066 1.499584 7 H 2.161480 1.112521 2.112088 2.794188 3.132898 8 H 1.119830 2.213367 2.752594 3.359923 2.909956 9 H 1.121114 2.179848 3.382611 3.986841 3.505052 10 H 4.034677 3.391046 2.219194 1.111563 2.159053 11 H 3.127461 3.507063 2.984325 2.068174 1.104702 12 H 2.145441 2.465107 3.116351 2.824461 2.153086 13 H 2.244145 3.331242 3.797863 3.406570 2.163535 14 H 2.867827 2.140481 1.110392 2.111197 2.906317 6 7 8 9 10 6 C 0.000000 7 H 2.591751 0.000000 8 H 2.256569 3.135294 0.000000 9 H 2.216345 2.479410 1.803501 0.000000 10 H 3.490538 3.782294 4.299703 5.084066 0.000000 11 H 2.229587 4.124897 3.112566 4.113223 2.461643 12 H 1.123695 2.237088 3.118056 2.444685 3.834920 13 H 1.119984 3.626170 2.637446 2.599002 4.315571 14 H 3.435727 3.077519 2.769321 3.871790 2.557084 11 12 13 14 11 H 0.000000 12 H 3.101451 0.000000 13 H 2.477370 1.808111 0.000000 14 H 3.185875 4.027815 4.337955 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.389761 -0.275648 0.362749 2 6 0 0.457485 -1.223687 -0.298989 3 6 0 -0.851973 -1.127298 0.118041 4 6 0 -1.493079 0.129412 -0.187887 5 6 0 -0.661108 1.204263 0.068701 6 6 0 0.800792 1.050108 -0.227669 7 1 0 0.610554 -1.253231 -1.400533 8 1 0 1.390654 -0.298985 1.482335 9 1 0 2.451695 -0.406385 0.027937 10 1 0 -2.590254 0.242033 -0.049696 11 1 0 -0.930020 1.720249 1.007749 12 1 0 0.950535 0.956972 -1.337441 13 1 0 1.367793 1.954319 0.111854 14 1 0 -1.102222 -1.457870 1.148122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6832012 4.7507263 2.9580176 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2423061861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998898 -0.003400 0.000780 -0.046794 Ang= -5.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.186810162784 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0093 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 0.010227147 -0.012097751 -0.012687080 2 6 -0.004234210 -0.001442211 0.024621368 3 6 -0.015879075 -0.004276095 -0.010256177 4 6 0.000463533 0.028454060 -0.013697607 5 6 0.015181430 -0.032930769 -0.028344453 6 6 -0.009548073 0.017403777 0.006458566 7 1 0.002566156 -0.004179662 -0.005714491 8 1 0.001939217 0.002743389 0.005129934 9 1 -0.000300050 0.002496270 0.001004395 10 1 0.000668545 -0.008422538 0.002251144 11 1 -0.010935152 0.009535939 0.029573841 12 1 -0.003756733 0.002561297 0.003734015 13 1 0.002337365 -0.001641070 -0.005538359 14 1 0.011269900 0.001795363 0.003464901 ------------------------------------------------------------------- Cartesian Forces: Max 0.032930769 RMS 0.012386840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016213826 RMS 0.004976613 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.13D-02 DEPred=-7.10D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.4853D-01 3.0652D+00 Trust test= 8.64D-01 RLast= 1.02D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00717 0.00851 0.00894 0.01645 0.01755 Eigenvalues --- 0.02284 0.03581 0.03802 0.05767 0.05870 Eigenvalues --- 0.06663 0.06891 0.07491 0.09247 0.09980 Eigenvalues --- 0.10636 0.12373 0.13301 0.13933 0.16125 Eigenvalues --- 0.17217 0.22425 0.28216 0.29342 0.29924 Eigenvalues --- 0.30368 0.30880 0.31372 0.31379 0.31386 Eigenvalues --- 0.31389 0.31409 0.31465 0.31470 0.31957 Eigenvalues --- 0.47161 RFO step: Lambda=-2.41956214D-02 EMin= 7.16526321D-03 Quartic linear search produced a step of 0.66247. Iteration 1 RMS(Cart)= 0.07146929 RMS(Int)= 0.06852359 Iteration 2 RMS(Cart)= 0.04208256 RMS(Int)= 0.01581997 Iteration 3 RMS(Cart)= 0.01031315 RMS(Int)= 0.00837118 Iteration 4 RMS(Cart)= 0.00023071 RMS(Int)= 0.00836617 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00836617 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00836617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80662 -0.00244 -0.00053 -0.01797 -0.02198 2.78463 R2 2.95976 0.00635 0.04909 -0.01663 0.03050 2.99027 R3 2.11617 -0.00415 -0.00338 -0.01493 -0.01831 2.09786 R4 2.11860 -0.00218 0.00003 -0.00963 -0.00960 2.10900 R5 2.60336 0.00566 -0.07501 0.09673 0.02008 2.62344 R6 2.10236 -0.00200 -0.00190 -0.00708 -0.00898 2.09338 R7 2.72797 0.00073 -0.01997 0.01988 0.00176 2.72974 R8 2.09834 -0.00195 -0.00189 -0.00687 -0.00876 2.08957 R9 2.61392 0.00036 -0.06335 0.06911 0.00965 2.62357 R10 2.10055 -0.00716 -0.00328 -0.02837 -0.03166 2.06889 R11 2.83380 -0.00952 0.00683 -0.04623 -0.03777 2.79603 R12 2.08758 -0.00199 -0.00736 -0.00161 -0.00897 2.07862 R13 2.12348 0.00050 0.00258 -0.00036 0.00221 2.12569 R14 2.11646 -0.00266 -0.00101 -0.01073 -0.01175 2.10472 A1 1.70753 -0.00231 -0.09914 0.08082 -0.02644 1.68109 A2 2.01823 0.00143 0.04941 -0.05287 -0.00067 2.01756 A3 1.96826 0.00062 0.02455 -0.00109 0.02141 1.98967 A4 1.97667 -0.00088 0.02551 -0.04255 -0.01306 1.96361 A5 1.92018 -0.00053 -0.00094 -0.00778 -0.00631 1.91387 A6 1.87066 0.00129 -0.00146 0.02429 0.01974 1.89041 A7 2.00106 -0.00254 0.02521 -0.05541 -0.03301 1.96805 A8 1.95168 0.00220 0.01384 0.02902 0.03573 1.98742 A9 2.01791 0.00410 0.05295 0.01942 0.06856 2.08647 A10 2.00301 -0.00074 0.02483 -0.02484 -0.00491 1.99810 A11 2.06486 0.00612 0.06819 0.02332 0.08552 2.15038 A12 1.93443 0.00053 0.00885 0.02954 0.02557 1.96001 A13 1.94985 -0.00227 -0.00124 0.01514 -0.00202 1.94783 A14 2.09464 0.00275 0.08119 -0.00879 0.04564 2.14029 A15 2.08506 0.00498 0.08110 0.00763 0.06125 2.14631 A16 2.05988 0.00544 0.05673 0.01959 0.05792 2.11780 A17 1.95435 0.00193 0.02804 0.07845 0.07262 2.02698 A18 2.04129 0.00065 0.05346 0.01680 0.03672 2.07801 A19 1.95962 0.00045 0.01323 0.00166 0.01457 1.97419 A20 1.82557 -0.00232 -0.04334 0.02250 -0.02168 1.80389 A21 1.95922 0.00181 0.02157 -0.00839 0.01309 1.97232 A22 1.91093 -0.00016 -0.00017 -0.02258 -0.02174 1.88919 A23 1.92904 0.00004 0.00803 0.00892 0.01456 1.94360 A24 1.87428 0.00000 -0.00188 -0.00263 -0.00391 1.87038 D1 -1.16019 -0.00360 -0.09204 0.00822 -0.08278 -1.24298 D2 1.18073 0.00222 0.01572 0.01138 0.02664 1.20737 D3 0.94357 -0.00549 -0.09909 -0.01442 -0.11499 0.82859 D4 -2.99869 0.00032 0.00867 -0.01126 -0.00557 -3.00425 D5 3.10491 -0.00199 -0.04620 -0.02548 -0.06869 3.03621 D6 -0.83735 0.00383 0.06156 -0.02232 0.04073 -0.79663 D7 0.98091 0.00012 0.00925 -0.03699 -0.02645 0.95446 D8 -1.08968 0.00150 0.02907 -0.02448 0.00529 -1.08439 D9 -3.11635 0.00196 0.04537 -0.03037 0.01631 -3.10004 D10 -1.15378 0.00020 -0.00186 -0.00466 -0.00522 -1.15900 D11 3.05881 0.00157 0.01796 0.00785 0.02653 3.08534 D12 1.03214 0.00204 0.03425 0.00196 0.03754 1.06969 D13 3.03645 -0.00049 -0.01590 -0.00178 -0.01725 3.01920 D14 0.96586 0.00089 0.00392 0.01073 0.01449 0.98035 D15 -1.06081 0.00135 0.02021 0.00484 0.02551 -1.03531 D16 1.12315 0.00540 0.06497 0.00755 0.07486 1.19800 D17 -1.21381 -0.00166 -0.03763 -0.03780 -0.08031 -1.29411 D18 -1.18682 0.00040 -0.02490 0.00166 -0.02241 -1.20924 D19 2.75941 -0.00666 -0.12750 -0.04369 -0.17758 2.58183 D20 -0.75183 0.00249 0.11686 -0.02670 0.08754 -0.66428 D21 2.96037 -0.00815 -0.10541 -0.05317 -0.16108 2.79929 D22 1.64364 0.01163 0.24356 0.01485 0.25500 1.89864 D23 -0.92735 0.00099 0.02129 -0.01161 0.00638 -0.92097 D24 0.64690 -0.00491 -0.16369 -0.02759 -0.18985 0.45705 D25 -1.80044 -0.01545 -0.32628 -0.18434 -0.51413 -2.31457 D26 -3.06180 0.00487 0.05757 -0.00731 0.05397 -3.00782 D27 0.77405 -0.00567 -0.10502 -0.16405 -0.27031 0.50374 D28 -0.84897 0.00452 0.06376 0.10344 0.16772 -0.68125 D29 1.17063 0.00182 0.01810 0.11801 0.13602 1.30665 D30 -3.05134 0.00175 0.02049 0.10630 0.12648 -2.92485 D31 1.56426 0.01621 0.22107 0.29200 0.51560 2.07986 D32 -2.69932 0.01352 0.17542 0.30657 0.48390 -2.21542 D33 -0.63811 0.01344 0.17781 0.29486 0.47436 -0.16375 Item Value Threshold Converged? Maximum Force 0.016214 0.000450 NO RMS Force 0.004977 0.000300 NO Maximum Displacement 0.781930 0.001800 NO RMS Displacement 0.117928 0.001200 NO Predicted change in Energy=-3.331584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728421 -0.419459 -0.121925 2 6 0 -1.300149 -0.281253 0.213238 3 6 0 -0.809636 0.992373 -0.040819 4 6 0 -1.330273 2.019395 0.831412 5 6 0 -2.674043 1.816190 1.115075 6 6 0 -3.273807 0.464291 1.072007 7 1 0 -1.005464 -0.804489 1.144118 8 1 0 -3.028512 -0.024044 -1.114900 9 1 0 -3.118306 -1.460836 -0.026758 10 1 0 -0.830669 2.983327 0.972275 11 1 0 -3.328593 2.694525 1.015095 12 1 0 -2.938750 -0.098876 1.986286 13 1 0 -4.386034 0.512692 1.105018 14 1 0 -0.605879 1.370776 -1.059635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473565 0.000000 3 C 2.383607 1.388262 0.000000 4 C 2.968446 2.382441 1.444514 0.000000 5 C 2.555631 2.664613 2.343241 1.388335 0.000000 6 C 1.582382 2.277860 2.754885 2.500711 1.479596 7 H 2.172486 1.107769 2.161282 2.859651 3.106921 8 H 1.110139 2.194846 2.666489 3.293598 2.912885 9 H 1.116035 2.180529 3.368737 4.005686 3.498579 10 H 4.046935 3.384381 2.233987 1.094812 2.186465 11 H 3.368964 3.689555 3.218295 2.117268 1.099957 12 H 2.142794 2.421151 3.135778 2.899655 2.120508 13 H 2.263178 3.308822 3.785981 3.417994 2.151772 14 H 2.930772 2.198049 1.105754 2.126385 3.033984 6 7 8 9 10 6 C 0.000000 7 H 2.600074 0.000000 8 H 2.254152 3.131291 0.000000 9 H 2.222066 2.503167 1.804574 0.000000 10 H 3.510615 3.795739 4.269788 5.097248 0.000000 11 H 2.231633 4.201985 3.466633 4.289138 2.514929 12 H 1.124868 2.223675 3.103387 2.437114 3.869392 13 H 1.113768 3.628326 2.656875 2.604393 4.331544 14 H 3.533193 3.122174 2.796020 3.923920 2.603750 11 12 13 14 11 H 0.000000 12 H 2.982998 0.000000 13 H 2.426245 1.801466 0.000000 14 H 3.670149 4.108503 4.439775 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.393415 -0.277069 0.376688 2 6 0 0.492249 -1.177773 -0.363600 3 6 0 -0.807761 -1.155728 0.122981 4 6 0 -1.512772 0.083571 -0.108791 5 6 0 -0.677192 1.182373 0.039241 6 6 0 0.782551 1.073754 -0.176534 7 1 0 0.665973 -1.185799 -1.457633 8 1 0 1.338202 -0.346637 1.483268 9 1 0 2.464474 -0.356726 0.073340 10 1 0 -2.604656 0.156606 -0.076125 11 1 0 -1.066617 2.008084 0.652799 12 1 0 0.971074 1.009965 -1.283655 13 1 0 1.316082 1.977575 0.196203 14 1 0 -1.107473 -1.637829 1.071899 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6603081 4.7551708 2.9330809 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0620816319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.005415 0.004534 -0.011677 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.155636823868 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0078 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 0.002102415 -0.009567217 -0.000606857 2 6 0.005825423 0.008283381 0.006976086 3 6 -0.006605537 0.000151306 -0.004952228 4 6 -0.014821472 -0.004451430 0.002538016 5 6 0.025017816 0.001987582 -0.020927185 6 6 -0.005695523 0.003492026 0.003246409 7 1 0.002045752 0.001284701 -0.002913609 8 1 -0.000521868 0.003525686 -0.000750766 9 1 -0.001092920 0.000044239 0.000619360 10 1 -0.000184639 0.000093687 -0.001311884 11 1 -0.002539442 -0.000558122 0.017900136 12 1 -0.004950312 0.000946616 0.004849408 13 1 -0.001192737 -0.001420528 -0.006637758 14 1 0.002613043 -0.003811927 0.001970874 ------------------------------------------------------------------- Cartesian Forces: Max 0.025017816 RMS 0.007178643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014899470 RMS 0.003231251 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.12D-02 DEPred=-3.33D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 1.4270D+00 3.5211D+00 Trust test= 9.36D-01 RLast= 1.17D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.00701 0.00868 0.01042 0.01638 Eigenvalues --- 0.01949 0.03066 0.03544 0.05920 0.05965 Eigenvalues --- 0.06537 0.06683 0.07685 0.09342 0.10824 Eigenvalues --- 0.12017 0.12884 0.14607 0.15293 0.16242 Eigenvalues --- 0.17420 0.22109 0.28000 0.29264 0.29922 Eigenvalues --- 0.30299 0.31109 0.31375 0.31381 0.31388 Eigenvalues --- 0.31403 0.31424 0.31467 0.31470 0.33069 Eigenvalues --- 0.47866 RFO step: Lambda=-1.48782406D-02 EMin= 6.14973468D-03 Quartic linear search produced a step of 0.76646. Iteration 1 RMS(Cart)= 0.08449181 RMS(Int)= 0.08420116 Iteration 2 RMS(Cart)= 0.04017860 RMS(Int)= 0.03033678 Iteration 3 RMS(Cart)= 0.02119190 RMS(Int)= 0.00762249 Iteration 4 RMS(Cart)= 0.00088599 RMS(Int)= 0.00754997 Iteration 5 RMS(Cart)= 0.00000543 RMS(Int)= 0.00754997 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00754997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78463 0.00408 -0.01685 0.03105 0.00897 2.79360 R2 2.99027 0.00233 0.02338 0.01306 0.03493 3.02520 R3 2.09786 0.00207 -0.01404 0.01684 0.00280 2.10066 R4 2.10900 0.00039 -0.00736 0.00583 -0.00153 2.10747 R5 2.62344 -0.00599 0.01539 -0.04922 -0.03559 2.58784 R6 2.09338 -0.00251 -0.00688 -0.00783 -0.01472 2.07866 R7 2.72974 -0.00129 0.00135 -0.01226 -0.00967 2.72007 R8 2.08957 -0.00264 -0.00672 -0.00830 -0.01502 2.07455 R9 2.62357 -0.01490 0.00740 -0.07749 -0.06514 2.55843 R10 2.06889 -0.00017 -0.02426 0.01242 -0.01185 2.05705 R11 2.79603 0.00210 -0.02895 0.03759 0.01137 2.80740 R12 2.07862 -0.00056 -0.00687 0.00101 -0.00586 2.07276 R13 2.12569 0.00199 0.00170 0.00911 0.01081 2.13650 R14 2.10472 0.00093 -0.00900 0.00916 0.00016 2.10488 A1 1.68109 -0.00098 -0.02027 0.02618 -0.00223 1.67886 A2 2.01756 -0.00154 -0.00052 -0.03855 -0.03748 1.98008 A3 1.98967 0.00286 0.01641 0.04247 0.05990 2.04957 A4 1.96361 -0.00055 -0.01001 -0.03200 -0.04280 1.92081 A5 1.91387 -0.00085 -0.00484 0.00083 -0.00028 1.91359 A6 1.89041 0.00081 0.01513 0.00232 0.01628 1.90669 A7 1.96805 -0.00140 -0.02530 -0.00702 -0.03406 1.93399 A8 1.98742 0.00257 0.02739 0.02899 0.05412 2.04154 A9 2.08647 -0.00016 0.05255 -0.02225 0.02767 2.11414 A10 1.99810 -0.00137 -0.00376 -0.02805 -0.04183 1.95627 A11 2.15038 -0.00054 0.06555 -0.02317 0.04130 2.19168 A12 1.96001 0.00355 0.01960 0.05241 0.06710 2.02711 A13 1.94783 0.00225 -0.00155 0.00272 -0.00050 1.94732 A14 2.14029 -0.00077 0.03498 -0.01853 0.00676 2.14705 A15 2.14631 -0.00139 0.04695 -0.02819 0.00658 2.15289 A16 2.11780 0.00298 0.04440 0.02330 0.04437 2.16217 A17 2.02698 0.00192 0.05566 0.02527 0.04593 2.07290 A18 2.07801 -0.00336 0.02815 -0.02296 -0.03058 2.04743 A19 1.97419 -0.00248 0.01117 0.00335 0.01177 1.98597 A20 1.80389 0.00142 -0.01662 0.02600 0.01134 1.81523 A21 1.97232 -0.00109 0.01004 -0.03959 -0.03043 1.94189 A22 1.88919 -0.00082 -0.01666 -0.00490 -0.02018 1.86901 A23 1.94360 0.00351 0.01116 0.02277 0.03414 1.97773 A24 1.87038 -0.00066 -0.00299 -0.00703 -0.01018 1.86020 D1 -1.24298 -0.00107 -0.06345 0.02675 -0.03249 -1.27546 D2 1.20737 0.00005 0.02042 0.01690 0.03896 1.24633 D3 0.82859 -0.00291 -0.08813 -0.00993 -0.09647 0.73212 D4 -3.00425 -0.00179 -0.00427 -0.01978 -0.02502 -3.02928 D5 3.03621 -0.00050 -0.05265 -0.00231 -0.05180 2.98441 D6 -0.79663 0.00062 0.03122 -0.01216 0.01964 -0.77699 D7 0.95446 -0.00375 -0.02027 -0.12831 -0.14656 0.80790 D8 -1.08439 -0.00242 0.00406 -0.13966 -0.13507 -1.21946 D9 -3.10004 -0.00197 0.01250 -0.12809 -0.11558 3.06756 D10 -1.15900 -0.00123 -0.00400 -0.08638 -0.08835 -1.24735 D11 3.08534 0.00009 0.02033 -0.09773 -0.07687 3.00847 D12 1.06969 0.00055 0.02878 -0.08616 -0.05738 1.01231 D13 3.01920 -0.00131 -0.01322 -0.06878 -0.08103 2.93816 D14 0.98035 0.00002 0.01111 -0.08012 -0.06955 0.91080 D15 -1.03531 0.00047 0.01955 -0.06856 -0.05006 -1.08536 D16 1.19800 0.00240 0.05737 0.08569 0.14313 1.34113 D17 -1.29411 -0.00153 -0.06155 0.06500 -0.00074 -1.29486 D18 -1.20924 0.00008 -0.01718 0.07348 0.05828 -1.15095 D19 2.58183 -0.00386 -0.13611 0.05279 -0.08559 2.49624 D20 -0.66428 -0.00243 0.06710 -0.12180 -0.05958 -0.72386 D21 2.79929 -0.00249 -0.12346 0.02367 -0.10493 2.69436 D22 1.89864 -0.00022 0.19545 -0.12795 0.06478 1.96342 D23 -0.92097 -0.00028 0.00489 0.01752 0.01943 -0.90154 D24 0.45705 -0.00061 -0.14551 0.03122 -0.11443 0.34262 D25 -2.31457 -0.00439 -0.39406 -0.03913 -0.44355 -2.75812 D26 -3.00782 -0.00041 0.04137 -0.11273 -0.06887 -3.07669 D27 0.50374 -0.00420 -0.20718 -0.18308 -0.39799 0.10575 D28 -0.68125 0.00296 0.12855 0.09417 0.22501 -0.45624 D29 1.30665 0.00282 0.10425 0.12469 0.23274 1.53939 D30 -2.92485 0.00353 0.09694 0.12623 0.22713 -2.69772 D31 2.07986 0.00799 0.39518 0.17678 0.56519 2.64505 D32 -2.21542 0.00785 0.37089 0.20730 0.57292 -1.64250 D33 -0.16375 0.00856 0.36358 0.20884 0.56731 0.40357 Item Value Threshold Converged? Maximum Force 0.014899 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.845485 0.001800 NO RMS Displacement 0.137230 0.001200 NO Predicted change in Energy=-1.653037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689991 -0.469302 -0.110949 2 6 0 -1.276199 -0.250668 0.261599 3 6 0 -0.859614 0.996565 -0.120762 4 6 0 -1.346790 2.024064 0.761721 5 6 0 -2.636341 1.808261 1.113051 6 6 0 -3.313858 0.490290 1.008312 7 1 0 -0.933705 -0.700158 1.205324 8 1 0 -2.944411 -0.088981 -1.124028 9 1 0 -3.099265 -1.499836 0.008305 10 1 0 -0.841552 2.978791 0.896462 11 1 0 -3.237325 2.656668 1.462506 12 1 0 -3.122647 -0.059466 1.977556 13 1 0 -4.419643 0.570315 0.901068 14 1 0 -0.637195 1.308070 -1.149679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478310 0.000000 3 C 2.345025 1.369428 0.000000 4 C 2.963548 2.330130 1.439399 0.000000 5 C 2.586184 2.610391 2.310390 1.353863 0.000000 6 C 1.600866 2.293175 2.748533 2.506516 1.485613 7 H 2.206900 1.099982 2.154730 2.790844 3.033092 8 H 1.111621 2.174635 2.555647 3.251677 2.949400 9 H 1.115225 2.224443 3.356294 4.007078 3.518277 10 H 4.039919 3.319845 2.228069 1.088542 2.153675 11 H 3.542178 3.706857 3.303965 2.113151 1.096856 12 H 2.171869 2.527932 3.261819 2.995500 2.114774 13 H 2.257583 3.311220 3.728221 3.402239 2.181196 14 H 2.907229 2.197657 1.097805 2.160931 3.060511 6 7 8 9 10 6 C 0.000000 7 H 2.668540 0.000000 8 H 2.240294 3.137253 0.000000 9 H 2.237558 2.600382 1.815673 0.000000 10 H 3.509621 3.693041 4.232685 5.093544 0.000000 11 H 2.214801 4.079348 3.783456 4.405710 2.482719 12 H 1.130588 2.407965 3.106842 2.439911 3.950084 13 H 1.113853 3.722692 2.590751 2.612652 4.313179 14 H 3.534149 3.109170 2.697343 3.909866 2.649484 11 12 13 14 11 H 0.000000 12 H 2.766914 0.000000 13 H 2.462916 1.799348 0.000000 14 H 3.924653 4.222231 4.365405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.413718 -0.305491 0.323939 2 6 0 0.462035 -1.139905 -0.439903 3 6 0 -0.765384 -1.157583 0.167108 4 6 0 -1.501675 0.057203 -0.065359 5 6 0 -0.704906 1.147810 0.027803 6 6 0 0.775640 1.104106 -0.086749 7 1 0 0.554295 -1.125698 -1.535917 8 1 0 1.344120 -0.449395 1.424007 9 1 0 2.485249 -0.335782 0.016319 10 1 0 -2.588783 0.106218 -0.038589 11 1 0 -1.164965 2.121395 0.236543 12 1 0 1.027161 1.209007 -1.184001 13 1 0 1.283417 1.945460 0.437610 14 1 0 -1.017062 -1.708038 1.082987 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6850889 4.7964302 2.9445151 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2163416094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.012503 -0.004469 -0.005721 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.140624178798 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0070 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 -0.004780905 0.000637631 0.009464899 2 6 -0.005532539 -0.015281210 -0.000470913 3 6 0.016321987 0.010363062 -0.010381577 4 6 0.009151111 0.007839909 -0.002150485 5 6 -0.010909023 -0.000020580 0.006609764 6 6 0.001372360 -0.011217467 -0.001659869 7 1 -0.001643304 0.000795373 0.001611853 8 1 -0.001646158 0.000249040 -0.002290157 9 1 0.002834356 0.001252438 0.001085372 10 1 0.003306960 0.004279777 0.001098199 11 1 -0.003343636 -0.000532726 0.004972797 12 1 -0.003350215 0.001614653 -0.000680134 13 1 0.000566705 0.002227924 -0.005623600 14 1 -0.002347699 -0.002207825 -0.001586148 ------------------------------------------------------------------- Cartesian Forces: Max 0.016321987 RMS 0.005890375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019607015 RMS 0.004061931 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.50D-02 DEPred=-1.65D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 2.4000D+00 3.8936D+00 Trust test= 9.08D-01 RLast= 1.30D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00670 0.00806 0.00934 0.01356 Eigenvalues --- 0.01549 0.03366 0.03519 0.05721 0.05934 Eigenvalues --- 0.06513 0.06725 0.07878 0.09447 0.11188 Eigenvalues --- 0.12408 0.13400 0.15037 0.15955 0.16202 Eigenvalues --- 0.17620 0.22157 0.29082 0.29207 0.30105 Eigenvalues --- 0.30428 0.31239 0.31360 0.31379 0.31389 Eigenvalues --- 0.31401 0.31425 0.31466 0.31703 0.33500 Eigenvalues --- 0.54534 RFO step: Lambda=-7.78525392D-03 EMin= 5.12472160D-03 Quartic linear search produced a step of 0.20426. Iteration 1 RMS(Cart)= 0.07479052 RMS(Int)= 0.00935033 Iteration 2 RMS(Cart)= 0.00865306 RMS(Int)= 0.00141843 Iteration 3 RMS(Cart)= 0.00007757 RMS(Int)= 0.00141611 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00141611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79360 0.00120 0.00183 -0.00943 -0.00795 2.78565 R2 3.02520 -0.00629 0.00713 -0.03435 -0.02805 2.99715 R3 2.10066 0.00255 0.00057 0.01209 0.01266 2.11332 R4 2.10747 -0.00208 -0.00031 -0.00573 -0.00604 2.10143 R5 2.58784 0.01810 -0.00727 0.04546 0.03922 2.62707 R6 2.07866 0.00055 -0.00301 -0.00061 -0.00361 2.07505 R7 2.72007 0.01177 -0.00197 0.02275 0.02171 2.74178 R8 2.07455 0.00038 -0.00307 -0.00201 -0.00508 2.06948 R9 2.55843 0.01961 -0.01331 0.05340 0.04028 2.59871 R10 2.05705 0.00542 -0.00242 0.01902 0.01660 2.07364 R11 2.80740 0.00529 0.00232 0.01575 0.01727 2.82467 R12 2.07276 0.00300 -0.00120 0.00842 0.00722 2.07998 R13 2.13650 -0.00193 0.00221 -0.00678 -0.00457 2.13193 R14 2.10488 0.00014 0.00003 0.00209 0.00213 2.10700 A1 1.67886 0.00298 -0.00046 0.02415 0.02093 1.69979 A2 1.98008 -0.00104 -0.00766 -0.00965 -0.01724 1.96284 A3 2.04957 -0.00109 0.01223 -0.01566 -0.00241 2.04715 A4 1.92081 -0.00038 -0.00874 0.00028 -0.00833 1.91248 A5 1.91359 -0.00108 -0.00006 -0.00004 0.00110 1.91469 A6 1.90669 0.00076 0.00333 0.00393 0.00683 1.91352 A7 1.93399 0.00253 -0.00696 0.01070 0.00301 1.93700 A8 2.04154 -0.00220 0.01106 -0.01047 0.00065 2.04219 A9 2.11414 -0.00051 0.00565 -0.01532 -0.00990 2.10425 A10 1.95627 -0.00382 -0.00854 -0.02497 -0.03519 1.92108 A11 2.19168 -0.00148 0.00844 -0.02758 -0.01903 2.17266 A12 2.02711 0.00394 0.01371 0.02266 0.03567 2.06278 A13 1.94732 -0.00304 -0.00010 0.01842 0.01444 1.96176 A14 2.14705 0.00099 0.00138 0.00705 0.00618 2.15323 A15 2.15289 0.00220 0.00134 0.00687 0.00569 2.15858 A16 2.16217 -0.00031 0.00906 0.00742 0.01023 2.17241 A17 2.07290 0.00367 0.00938 0.01978 0.02729 2.10019 A18 2.04743 -0.00337 -0.00625 -0.02878 -0.03699 2.01044 A19 1.98597 0.00397 0.00241 0.01646 0.01424 2.00021 A20 1.81523 -0.00039 0.00232 0.01786 0.02176 1.83699 A21 1.94189 -0.00215 -0.00622 -0.02586 -0.03109 1.91080 A22 1.86901 -0.00127 -0.00412 0.00085 -0.00291 1.86610 A23 1.97773 -0.00142 0.00697 -0.01604 -0.00717 1.97056 A24 1.86020 0.00123 -0.00208 0.01121 0.00882 1.86901 D1 -1.27546 -0.00048 -0.00664 -0.01078 -0.01620 -1.29166 D2 1.24633 -0.00083 0.00796 -0.03713 -0.02853 1.21779 D3 0.73212 0.00033 -0.01970 -0.00079 -0.02037 0.71175 D4 -3.02928 -0.00002 -0.00511 -0.02714 -0.03270 -3.06198 D5 2.98441 -0.00066 -0.01058 -0.02011 -0.02989 2.95452 D6 -0.77699 -0.00101 0.00401 -0.04645 -0.04223 -0.81921 D7 0.80790 -0.00096 -0.02994 -0.06482 -0.09545 0.71246 D8 -1.21946 -0.00116 -0.02759 -0.08493 -0.11309 -1.33255 D9 3.06756 -0.00141 -0.02361 -0.09598 -0.12060 2.94696 D10 -1.24735 -0.00108 -0.01805 -0.06554 -0.08342 -1.33076 D11 3.00847 -0.00128 -0.01570 -0.08565 -0.10106 2.90741 D12 1.01231 -0.00154 -0.01172 -0.09670 -0.10857 0.90374 D13 2.93816 -0.00110 -0.01655 -0.07054 -0.08732 2.85084 D14 0.91080 -0.00130 -0.01421 -0.09065 -0.10496 0.80584 D15 -1.08536 -0.00156 -0.01022 -0.10170 -0.11248 -1.19784 D16 1.34113 -0.00113 0.02924 -0.00754 0.02178 1.36291 D17 -1.29486 0.00078 -0.00015 0.05064 0.04960 -1.24526 D18 -1.15095 -0.00013 0.01190 0.01752 0.03007 -1.12089 D19 2.49624 0.00177 -0.01748 0.07569 0.05789 2.55413 D20 -0.72386 0.00223 -0.01217 0.06786 0.05577 -0.66810 D21 2.69436 0.00139 -0.02143 -0.05489 -0.07698 2.61738 D22 1.96342 -0.00092 0.01323 0.00148 0.01450 1.97793 D23 -0.90154 -0.00176 0.00397 -0.12127 -0.11824 -1.01978 D24 0.34262 -0.00044 -0.02337 -0.12663 -0.15037 0.19224 D25 -2.75812 -0.00009 -0.09060 -0.07874 -0.17171 -2.92983 D26 -3.07669 0.00018 -0.01407 -0.00335 -0.01706 -3.09375 D27 0.10575 0.00052 -0.08129 0.04454 -0.03839 0.06736 D28 -0.45624 0.00218 0.04596 0.14536 0.19126 -0.26499 D29 1.53939 0.00304 0.04754 0.17646 0.22393 1.76332 D30 -2.69772 0.00293 0.04639 0.18167 0.22882 -2.46890 D31 2.64505 0.00199 0.11545 0.09915 0.21294 2.85799 D32 -1.64250 0.00285 0.11703 0.13026 0.24561 -1.39689 D33 0.40357 0.00274 0.11588 0.13546 0.25050 0.65407 Item Value Threshold Converged? Maximum Force 0.019607 0.000450 NO RMS Force 0.004062 0.000300 NO Maximum Displacement 0.393130 0.001800 NO RMS Displacement 0.079905 0.001200 NO Predicted change in Energy=-5.596523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676345 -0.481054 -0.086007 2 6 0 -1.267530 -0.236521 0.272354 3 6 0 -0.849323 1.011299 -0.175596 4 6 0 -1.342960 2.049294 0.709820 5 6 0 -2.617613 1.793330 1.157987 6 6 0 -3.330451 0.491241 0.982760 7 1 0 -0.924155 -0.626406 1.239744 8 1 0 -2.922990 -0.124921 -1.117015 9 1 0 -3.067168 -1.512328 0.056607 10 1 0 -0.815539 2.995781 0.883352 11 1 0 -3.194667 2.578051 1.670542 12 1 0 -3.258765 -0.057240 1.966015 13 1 0 -4.414878 0.617246 0.756231 14 1 0 -0.676152 1.266842 -1.226308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474103 0.000000 3 C 2.360752 1.390184 0.000000 4 C 2.968824 2.328523 1.450887 0.000000 5 C 2.593028 2.593716 2.348801 1.375177 0.000000 6 C 1.586025 2.299991 2.787157 2.540107 1.494750 7 H 2.202025 1.098071 2.165840 2.759635 2.954590 8 H 1.118320 2.164104 2.545065 3.249774 2.991417 9 H 1.112028 2.216512 3.367706 4.010577 3.513191 10 H 4.060866 3.320450 2.249595 1.097326 2.183754 11 H 3.565423 3.686544 3.370990 2.152066 1.100677 12 H 2.174771 2.620238 3.396127 3.112205 2.118630 13 H 2.222189 3.296794 3.706313 3.389630 2.185119 14 H 2.890709 2.203592 1.095120 2.192135 3.119507 6 7 8 9 10 6 C 0.000000 7 H 2.665602 0.000000 8 H 2.225923 3.130677 0.000000 9 H 2.222919 2.603301 1.822930 0.000000 10 H 3.550687 3.641297 4.263988 5.106504 0.000000 11 H 2.201421 3.950867 3.892343 4.399118 2.540555 12 H 1.128168 2.510343 3.101999 2.408284 4.057394 13 H 1.114977 3.737058 2.507108 2.615508 4.316113 14 H 3.539328 3.118863 2.645227 3.884149 2.731176 11 12 13 14 11 H 0.000000 12 H 2.652578 0.000000 13 H 2.483875 1.804191 0.000000 14 H 4.056344 4.314396 4.281414 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.396921 -0.389610 0.288129 2 6 0 0.387117 -1.143271 -0.476902 3 6 0 -0.838467 -1.140835 0.179260 4 6 0 -1.509480 0.129417 -0.023904 5 6 0 -0.636992 1.192174 -0.003335 6 6 0 0.852050 1.064964 -0.032499 7 1 0 0.434561 -1.071016 -1.571566 8 1 0 1.330113 -0.580782 1.387960 9 1 0 2.455276 -0.474819 -0.042372 10 1 0 -2.601133 0.238688 -0.045694 11 1 0 -1.018027 2.223102 0.055741 12 1 0 1.179086 1.277731 -1.091055 13 1 0 1.363896 1.806819 0.623884 14 1 0 -1.050667 -1.696755 1.098613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6209829 4.7590482 2.9146172 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8581675480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.009540 -0.001517 0.027937 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.136133512114 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0068 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 -0.003969871 0.002347519 0.002886177 2 6 0.003527843 0.008499123 -0.004260495 3 6 -0.004915232 -0.001932044 0.002790294 4 6 -0.008271326 -0.002841974 0.008212556 5 6 0.013598154 0.000869768 -0.005695042 6 6 0.003898257 -0.005697887 -0.000758307 7 1 -0.000321890 -0.000145526 0.001639348 8 1 -0.001596251 -0.002020749 0.000134825 9 1 0.001740184 -0.000919509 0.000524513 10 1 -0.001970219 -0.001550908 -0.001352419 11 1 0.000811995 -0.000525227 0.000096846 12 1 -0.001889770 0.000879059 -0.000958335 13 1 0.000258209 0.003595909 -0.002739250 14 1 -0.000900084 -0.000557554 -0.000520713 ------------------------------------------------------------------- Cartesian Forces: Max 0.013598154 RMS 0.003867486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014755062 RMS 0.002310622 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.49D-03 DEPred=-5.60D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 4.0363D+00 2.1365D+00 Trust test= 8.02D-01 RLast= 7.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00623 0.00779 0.00908 0.01379 Eigenvalues --- 0.01838 0.03376 0.03624 0.05617 0.05853 Eigenvalues --- 0.06578 0.06895 0.07854 0.09540 0.11329 Eigenvalues --- 0.12431 0.13425 0.15498 0.15839 0.16258 Eigenvalues --- 0.18127 0.22164 0.28072 0.29255 0.29684 Eigenvalues --- 0.30272 0.31257 0.31372 0.31381 0.31391 Eigenvalues --- 0.31420 0.31455 0.31462 0.32271 0.34144 Eigenvalues --- 0.66648 RFO step: Lambda=-3.91004540D-03 EMin= 4.62123112D-03 Quartic linear search produced a step of 0.14482. Iteration 1 RMS(Cart)= 0.07402142 RMS(Int)= 0.00294000 Iteration 2 RMS(Cart)= 0.00340207 RMS(Int)= 0.00086082 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00086082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78565 0.00077 -0.00115 0.00136 0.00070 2.78635 R2 2.99715 -0.00532 -0.00406 -0.01195 -0.01662 2.98054 R3 2.11332 -0.00042 0.00183 -0.00075 0.00108 2.11440 R4 2.10143 0.00031 -0.00087 -0.00174 -0.00262 2.09881 R5 2.62707 -0.00614 0.00568 -0.01053 -0.00519 2.62188 R6 2.07505 0.00140 -0.00052 0.00530 0.00478 2.07983 R7 2.74178 -0.00277 0.00314 -0.00502 -0.00123 2.74055 R8 2.06948 0.00023 -0.00074 0.00150 0.00076 2.07024 R9 2.59871 -0.01476 0.00583 -0.03007 -0.02409 2.57462 R10 2.07364 -0.00250 0.00240 -0.00407 -0.00167 2.07197 R11 2.82467 -0.00058 0.00250 0.00566 0.00787 2.83254 R12 2.07998 -0.00076 0.00105 -0.00045 0.00060 2.08058 R13 2.13193 -0.00138 -0.00066 -0.00680 -0.00746 2.12447 R14 2.10700 0.00071 0.00031 0.00134 0.00165 2.10865 A1 1.69979 -0.00273 0.00303 -0.00633 -0.00576 1.69404 A2 1.96284 0.00018 -0.00250 0.00771 0.00618 1.96902 A3 2.04715 0.00101 -0.00035 -0.00774 -0.00777 2.03939 A4 1.91248 0.00053 -0.00121 0.00515 0.00405 1.91653 A5 1.91469 0.00189 0.00016 0.00946 0.01094 1.92563 A6 1.91352 -0.00088 0.00099 -0.00655 -0.00598 1.90753 A7 1.93700 0.00031 0.00044 0.00882 0.00838 1.94537 A8 2.04219 0.00003 0.00009 -0.01208 -0.01164 2.03056 A9 2.10425 -0.00045 -0.00143 -0.00151 -0.00296 2.10128 A10 1.92108 0.00004 -0.00510 -0.01725 -0.02345 1.89763 A11 2.17266 -0.00057 -0.00276 0.00757 0.00499 2.17765 A12 2.06278 0.00094 0.00517 0.01321 0.01880 2.08158 A13 1.96176 -0.00089 0.00209 -0.02789 -0.02789 1.93387 A14 2.15323 0.00066 0.00090 0.01014 0.01080 2.16402 A15 2.15858 0.00000 0.00082 0.00928 0.01022 2.16879 A16 2.17241 0.00238 0.00148 0.01691 0.01612 2.18853 A17 2.10019 -0.00149 0.00395 -0.00703 -0.00197 2.09821 A18 2.01044 -0.00089 -0.00536 -0.00993 -0.01415 1.99629 A19 2.00021 0.00053 0.00206 0.02522 0.02397 2.02418 A20 1.83699 0.00095 0.00315 0.00381 0.00713 1.84412 A21 1.91080 0.00001 -0.00450 -0.00565 -0.00844 1.90236 A22 1.86610 -0.00097 -0.00042 -0.00276 -0.00237 1.86373 A23 1.97056 -0.00100 -0.00104 -0.02953 -0.02975 1.94081 A24 1.86901 0.00062 0.00128 0.01094 0.01182 1.88083 D1 -1.29166 0.00114 -0.00235 0.03647 0.03534 -1.25632 D2 1.21779 0.00082 -0.00413 0.02981 0.02616 1.24395 D3 0.71175 0.00039 -0.00295 0.04161 0.03901 0.75076 D4 -3.06198 0.00008 -0.00474 0.03496 0.02983 -3.03215 D5 2.95452 0.00023 -0.00433 0.03236 0.02908 2.98360 D6 -0.81921 -0.00009 -0.00612 0.02571 0.01990 -0.79932 D7 0.71246 -0.00198 -0.01382 -0.11019 -0.12358 0.58888 D8 -1.33255 -0.00170 -0.01638 -0.12296 -0.13888 -1.47143 D9 2.94696 -0.00291 -0.01747 -0.13497 -0.15229 2.79467 D10 -1.33076 -0.00108 -0.01208 -0.11749 -0.12908 -1.45985 D11 2.90741 -0.00079 -0.01464 -0.13026 -0.14438 2.76304 D12 0.90374 -0.00201 -0.01572 -0.14227 -0.15779 0.74595 D13 2.85084 -0.00150 -0.01265 -0.11853 -0.13114 2.71970 D14 0.80584 -0.00122 -0.01520 -0.13130 -0.14644 0.65940 D15 -1.19784 -0.00243 -0.01629 -0.14331 -0.15985 -1.35769 D16 1.36291 0.00158 0.00315 0.07373 0.07619 1.43910 D17 -1.24526 0.00048 0.00718 0.06387 0.07094 -1.17432 D18 -1.12089 0.00169 0.00435 0.08482 0.08913 -1.03176 D19 2.55413 0.00059 0.00838 0.07496 0.08388 2.63801 D20 -0.66810 -0.00175 0.00808 -0.06788 -0.05886 -0.72696 D21 2.61738 -0.00009 -0.01115 -0.00543 -0.01544 2.60194 D22 1.97793 -0.00122 0.00210 -0.05988 -0.05773 1.92019 D23 -1.01978 0.00044 -0.01712 0.00257 -0.01431 -1.03409 D24 0.19224 0.00058 -0.02178 -0.00544 -0.02626 0.16599 D25 -2.92983 0.00059 -0.02487 -0.00174 -0.02572 -2.95555 D26 -3.09375 -0.00102 -0.00247 -0.06804 -0.06978 3.11966 D27 0.06736 -0.00101 -0.00556 -0.06434 -0.06924 -0.00188 D28 -0.26499 -0.00019 0.02770 0.09697 0.12546 -0.13953 D29 1.76332 0.00063 0.03243 0.11410 0.14660 1.90992 D30 -2.46890 0.00022 0.03314 0.10909 0.14306 -2.32584 D31 2.85799 -0.00021 0.03084 0.09345 0.12505 2.98304 D32 -1.39689 0.00062 0.03557 0.11058 0.14619 -1.25070 D33 0.65407 0.00020 0.03628 0.10558 0.14266 0.79673 Item Value Threshold Converged? Maximum Force 0.014755 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.257586 0.001800 NO RMS Displacement 0.074126 0.001200 NO Predicted change in Energy=-2.510079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666541 -0.511835 -0.067934 2 6 0 -1.262626 -0.212063 0.268558 3 6 0 -0.881758 1.034558 -0.206689 4 6 0 -1.320872 2.046014 0.735287 5 6 0 -2.576019 1.772292 1.189043 6 6 0 -3.328913 0.499325 0.945219 7 1 0 -0.909063 -0.566128 1.248840 8 1 0 -2.931846 -0.226219 -1.116721 9 1 0 -3.020460 -1.545498 0.131593 10 1 0 -0.794659 2.992255 0.908236 11 1 0 -3.130409 2.523546 1.772531 12 1 0 -3.375960 -0.043459 1.928601 13 1 0 -4.376123 0.705860 0.619922 14 1 0 -0.783286 1.295966 -1.266000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474472 0.000000 3 C 2.365594 1.387438 0.000000 4 C 2.999763 2.306543 1.450235 0.000000 5 C 2.608720 2.551462 2.315780 1.362429 0.000000 6 C 1.577231 2.287681 2.757160 2.543333 1.498914 7 H 2.196718 1.100600 2.163679 2.693809 2.872373 8 H 1.118891 2.169215 2.573048 3.344878 3.072003 9 H 1.110643 2.210608 3.368259 4.018955 3.510478 10 H 4.090905 3.300884 2.254600 1.096442 2.177248 11 H 3.579948 3.637872 3.345270 2.139705 1.100995 12 H 2.169977 2.692647 3.455810 3.164376 2.117499 13 H 2.208755 3.264951 3.605817 3.338245 2.168306 14 H 2.872308 2.204266 1.095523 2.203797 3.077014 6 7 8 9 10 6 C 0.000000 7 H 2.661399 0.000000 8 H 2.221637 3.130985 0.000000 9 H 2.222257 2.581744 1.818416 0.000000 10 H 3.555069 3.576477 4.361948 5.113567 0.000000 11 H 2.195751 3.841187 3.993546 4.388837 2.534250 12 H 1.124219 2.611673 3.082957 2.368911 4.113371 13 H 1.115852 3.746198 2.443489 2.672994 4.258828 14 H 3.464728 3.131714 2.637355 3.877129 2.757685 11 12 13 14 11 H 0.000000 12 H 2.583441 0.000000 13 H 2.486824 1.809543 0.000000 14 H 4.030957 4.326833 4.100415 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.432086 -0.361308 0.237307 2 6 0 0.393698 -1.115327 -0.488827 3 6 0 -0.799580 -1.145747 0.218385 4 6 0 -1.521678 0.086433 -0.033583 5 6 0 -0.675352 1.154062 -0.023035 6 6 0 0.821061 1.075347 0.012962 7 1 0 0.389212 -1.009202 -1.584290 8 1 0 1.454778 -0.597173 1.330820 9 1 0 2.464218 -0.409573 -0.170005 10 1 0 -2.615235 0.165646 -0.040198 11 1 0 -1.076653 2.179317 -0.022462 12 1 0 1.187962 1.406895 -0.996656 13 1 0 1.243620 1.772786 0.774635 14 1 0 -0.949308 -1.669455 1.168901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7464767 4.7122893 2.9329962 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0518826037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.005158 -0.005243 -0.013554 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.133696007343 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0067 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 -0.001762022 0.004209920 0.000700147 2 6 0.006512821 0.005478753 -0.006336382 3 6 0.001015331 -0.008720422 0.001391988 4 6 -0.000818202 0.004903491 -0.000756137 5 6 -0.000922222 0.001811937 0.001929176 6 6 -0.001687833 -0.003741229 0.001002129 7 1 0.000393855 -0.000514625 -0.000146809 8 1 -0.000866949 -0.001680594 0.000472440 9 1 0.001006387 -0.001678759 0.000948767 10 1 -0.000426215 -0.002108385 0.000576526 11 1 -0.000129776 -0.000165420 0.000348212 12 1 -0.001705721 -0.000002030 0.000485576 13 1 -0.000552969 0.002490211 -0.001392514 14 1 -0.000056485 -0.000282849 0.000776880 ------------------------------------------------------------------- Cartesian Forces: Max 0.008720422 RMS 0.002628965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006769423 RMS 0.001442824 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.44D-03 DEPred=-2.51D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 4.0363D+00 1.7868D+00 Trust test= 9.71D-01 RLast= 5.96D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00629 0.00861 0.00919 0.01380 Eigenvalues --- 0.01863 0.03261 0.04336 0.05551 0.05789 Eigenvalues --- 0.06523 0.06955 0.07768 0.09683 0.11424 Eigenvalues --- 0.12464 0.13318 0.15335 0.15825 0.16334 Eigenvalues --- 0.19102 0.22145 0.27971 0.29335 0.30324 Eigenvalues --- 0.31040 0.31234 0.31357 0.31380 0.31393 Eigenvalues --- 0.31413 0.31458 0.31826 0.33358 0.34474 Eigenvalues --- 0.68233 RFO step: Lambda=-2.29639447D-03 EMin= 3.29525860D-03 Quartic linear search produced a step of 0.32561. Iteration 1 RMS(Cart)= 0.07183392 RMS(Int)= 0.00284453 Iteration 2 RMS(Cart)= 0.00309844 RMS(Int)= 0.00079147 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00079147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78635 0.00326 0.00023 0.01789 0.01802 2.80437 R2 2.98054 0.00159 -0.00541 -0.00271 -0.00883 2.97170 R3 2.11440 -0.00067 0.00035 -0.00164 -0.00129 2.11311 R4 2.09881 0.00141 -0.00085 0.00460 0.00374 2.10255 R5 2.62188 -0.00677 -0.00169 -0.02371 -0.02552 2.59636 R6 2.07983 0.00016 0.00156 0.00224 0.00380 2.08363 R7 2.74055 0.00428 -0.00040 0.01780 0.01812 2.75867 R8 2.07024 -0.00082 0.00025 -0.00264 -0.00239 2.06785 R9 2.57462 0.00243 -0.00784 0.00217 -0.00521 2.56941 R10 2.07197 -0.00193 -0.00054 -0.00701 -0.00756 2.06442 R11 2.83254 0.00157 0.00256 0.00592 0.00831 2.84085 R12 2.08058 0.00014 0.00020 0.00122 0.00141 2.08199 R13 2.12447 0.00050 -0.00243 -0.00055 -0.00298 2.12148 R14 2.10865 0.00139 0.00054 0.00589 0.00643 2.11508 A1 1.69404 0.00303 -0.00187 0.04286 0.03803 1.73207 A2 1.96902 -0.00093 0.00201 -0.00160 0.00086 1.96988 A3 2.03939 -0.00097 -0.00253 -0.02261 -0.02477 2.01462 A4 1.91653 -0.00051 0.00132 -0.00290 -0.00149 1.91504 A5 1.92563 -0.00062 0.00356 0.00255 0.00781 1.93345 A6 1.90753 0.00022 -0.00195 -0.01177 -0.01438 1.89315 A7 1.94537 -0.00014 0.00273 0.01630 0.01746 1.96283 A8 2.03056 -0.00081 -0.00379 -0.00807 -0.01122 2.01934 A9 2.10128 0.00035 -0.00096 -0.00904 -0.00969 2.09160 A10 1.89763 0.00083 -0.00764 0.00487 -0.00383 1.89381 A11 2.17765 0.00008 0.00163 -0.00246 -0.00060 2.17705 A12 2.08158 -0.00121 0.00612 0.00394 0.01051 2.09209 A13 1.93387 0.00102 -0.00908 0.00870 -0.00154 1.93234 A14 2.16402 -0.00033 0.00352 0.00178 0.00509 2.16911 A15 2.16879 -0.00061 0.00333 0.00079 0.00402 2.17281 A16 2.18853 -0.00092 0.00525 0.00021 0.00375 2.19228 A17 2.09821 0.00070 -0.00064 0.00385 0.00405 2.10227 A18 1.99629 0.00022 -0.00461 -0.00412 -0.00787 1.98842 A19 2.02418 -0.00160 0.00780 0.00061 0.00499 2.02916 A20 1.84412 0.00120 0.00232 0.01757 0.02043 1.86455 A21 1.90236 0.00095 -0.00275 -0.00021 -0.00206 1.90030 A22 1.86373 0.00002 -0.00077 0.00629 0.00614 1.86987 A23 1.94081 -0.00026 -0.00969 -0.02722 -0.03597 1.90484 A24 1.88083 -0.00018 0.00385 0.00625 0.00968 1.89051 D1 -1.25632 0.00050 0.01151 0.06573 0.07826 -1.17806 D2 1.24395 -0.00017 0.00852 0.06152 0.07028 1.31423 D3 0.75076 0.00119 0.01270 0.08428 0.09723 0.84799 D4 -3.03215 0.00053 0.00971 0.08007 0.08925 -2.94291 D5 2.98360 -0.00029 0.00947 0.04462 0.05540 3.03900 D6 -0.79932 -0.00095 0.00648 0.04041 0.04742 -0.75190 D7 0.58888 -0.00083 -0.04024 -0.08014 -0.12041 0.46846 D8 -1.47143 -0.00077 -0.04522 -0.10070 -0.14589 -1.61731 D9 2.79467 -0.00162 -0.04959 -0.11692 -0.16690 2.62777 D10 -1.45985 -0.00105 -0.04203 -0.09755 -0.13921 -1.59905 D11 2.76304 -0.00099 -0.04701 -0.11811 -0.16468 2.59836 D12 0.74595 -0.00185 -0.05138 -0.13433 -0.18569 0.56026 D13 2.71970 -0.00060 -0.04270 -0.08269 -0.12534 2.59436 D14 0.65940 -0.00054 -0.04768 -0.10325 -0.15082 0.50858 D15 -1.35769 -0.00140 -0.05205 -0.11947 -0.17183 -1.52952 D16 1.43910 -0.00263 0.02481 -0.03453 -0.01046 1.42865 D17 -1.17432 -0.00170 0.02310 -0.04826 -0.02534 -1.19966 D18 -1.03176 -0.00144 0.02902 -0.03110 -0.00209 -1.03384 D19 2.63801 -0.00051 0.02731 -0.04482 -0.01697 2.62104 D20 -0.72696 -0.00036 -0.01917 -0.01785 -0.03631 -0.76327 D21 2.60194 -0.00074 -0.00503 -0.08130 -0.08578 2.51617 D22 1.92019 -0.00082 -0.01880 -0.00728 -0.02589 1.89430 D23 -1.03409 -0.00120 -0.00466 -0.07073 -0.07536 -1.10945 D24 0.16599 -0.00041 -0.00855 -0.00926 -0.01758 0.14840 D25 -2.95555 -0.00036 -0.00838 -0.00508 -0.01331 -2.96886 D26 3.11966 0.00000 -0.02272 0.05453 0.03214 -3.13138 D27 -0.00188 0.00005 -0.02255 0.05871 0.03642 0.03454 D28 -0.13953 -0.00015 0.04085 0.06150 0.10248 -0.03705 D29 1.90992 0.00043 0.04774 0.08845 0.13592 2.04584 D30 -2.32584 0.00008 0.04658 0.08500 0.13182 -2.19401 D31 2.98304 -0.00018 0.04072 0.05761 0.09855 3.08159 D32 -1.25070 0.00039 0.04760 0.08456 0.13200 -1.11870 D33 0.79673 0.00004 0.04645 0.08110 0.12790 0.92463 Item Value Threshold Converged? Maximum Force 0.006769 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.253927 0.001800 NO RMS Displacement 0.071533 0.001200 NO Predicted change in Energy=-1.589649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660175 -0.530066 -0.034101 2 6 0 -1.238600 -0.194193 0.227790 3 6 0 -0.899695 1.053418 -0.237295 4 6 0 -1.319925 2.045187 0.748041 5 6 0 -2.567402 1.764943 1.210620 6 6 0 -3.346312 0.511616 0.923527 7 1 0 -0.832351 -0.550432 1.188938 8 1 0 -2.966356 -0.330011 -1.090803 9 1 0 -2.962385 -1.567781 0.230000 10 1 0 -0.766457 2.959084 0.975851 11 1 0 -3.107632 2.493353 1.836243 12 1 0 -3.510332 -0.008024 1.905053 13 1 0 -4.345003 0.788887 0.501079 14 1 0 -0.835911 1.328632 -1.294456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484006 0.000000 3 C 2.376552 1.373934 0.000000 4 C 3.006650 2.300456 1.459824 0.000000 5 C 2.612471 2.563178 2.320338 1.359674 0.000000 6 C 1.572558 2.329092 2.761701 2.547328 1.503313 7 H 2.199359 1.102610 2.147327 2.677566 2.893412 8 H 1.118208 2.177677 2.629342 3.425442 3.137602 9 H 1.112624 2.204128 3.368046 4.002446 3.496380 10 H 4.096382 3.275007 2.262972 1.092444 2.173590 11 H 3.583220 3.647370 3.353798 2.140311 1.101742 12 H 2.180737 2.829953 3.540020 3.217489 2.124798 13 H 2.205606 3.269690 3.533457 3.284871 2.148488 14 H 2.893302 2.190523 1.094258 2.217999 3.076335 6 7 8 9 10 6 C 0.000000 7 H 2.741968 0.000000 8 H 2.215904 3.130461 0.000000 9 H 2.225370 2.547862 1.810141 0.000000 10 H 3.556472 3.516597 4.464165 5.086344 0.000000 11 H 2.194834 3.854936 4.069268 4.369659 2.537377 12 H 1.122640 2.824643 3.061820 2.353484 4.146807 13 H 1.119252 3.821734 2.384678 2.745724 4.212026 14 H 3.448055 3.114185 2.707650 3.903212 2.795978 11 12 13 14 11 H 0.000000 12 H 2.534520 0.000000 13 H 2.493783 1.817384 0.000000 14 H 4.039625 4.379046 3.978567 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.442826 -0.356772 0.188171 2 6 0 0.369557 -1.145157 -0.466670 3 6 0 -0.799893 -1.140234 0.254480 4 6 0 -1.520987 0.094317 -0.040470 5 6 0 -0.673449 1.157514 -0.042732 6 6 0 0.825702 1.081994 0.039687 7 1 0 0.335768 -1.085147 -1.567127 8 1 0 1.564947 -0.605052 1.271607 9 1 0 2.440979 -0.410476 -0.300436 10 1 0 -2.608562 0.169965 -0.110396 11 1 0 -1.067388 2.185520 -0.085768 12 1 0 1.231539 1.512911 -0.914214 13 1 0 1.178885 1.717167 0.890888 14 1 0 -0.938704 -1.634859 1.220647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6897372 4.7116020 2.9103515 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8638158799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001830 -0.003447 0.001352 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.132531698170 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0066 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 0.003599736 0.003211194 -0.001787139 2 6 -0.006279218 -0.006104487 0.003479446 3 6 0.001327431 0.004624886 -0.000524653 4 6 0.002164484 0.000260933 -0.003006928 5 6 -0.001066004 -0.001115812 0.002094731 6 6 0.002410727 -0.000966092 -0.001443723 7 1 -0.001060066 -0.000340353 0.000094153 8 1 -0.000328244 -0.000393149 0.000124691 9 1 0.000798981 -0.000539974 0.001621140 10 1 0.000305332 0.000467963 -0.000397670 11 1 0.000375044 -0.000183799 0.000092325 12 1 -0.000777757 -0.000235219 -0.000347783 13 1 -0.000195119 -0.000092372 -0.000199764 14 1 -0.001275327 0.001406281 0.000201176 ------------------------------------------------------------------- Cartesian Forces: Max 0.006279218 RMS 0.002060592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760632 RMS 0.001166102 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.16D-03 DEPred=-1.59D-03 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.0363D+00 1.8044D+00 Trust test= 7.32D-01 RLast= 6.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00636 0.00847 0.00976 0.01459 Eigenvalues --- 0.01816 0.03268 0.04393 0.05707 0.05775 Eigenvalues --- 0.06631 0.07292 0.07780 0.09794 0.11493 Eigenvalues --- 0.12560 0.13424 0.15548 0.15848 0.16430 Eigenvalues --- 0.19202 0.22118 0.28066 0.29573 0.30357 Eigenvalues --- 0.31216 0.31333 0.31375 0.31386 0.31391 Eigenvalues --- 0.31439 0.31473 0.32047 0.33256 0.41561 Eigenvalues --- 0.67884 RFO step: Lambda=-6.81839940D-04 EMin= 2.97646744D-03 Quartic linear search produced a step of -0.02539. Iteration 1 RMS(Cart)= 0.03261900 RMS(Int)= 0.00063482 Iteration 2 RMS(Cart)= 0.00075496 RMS(Int)= 0.00018302 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80437 -0.00523 -0.00046 -0.01229 -0.01253 2.79183 R2 2.97170 -0.00199 0.00022 -0.00567 -0.00553 2.96617 R3 2.11311 -0.00010 0.00003 -0.00102 -0.00098 2.11212 R4 2.10255 0.00067 -0.00010 0.00378 0.00368 2.10623 R5 2.59636 0.00576 0.00065 0.00315 0.00385 2.60021 R6 2.08363 -0.00020 -0.00010 -0.00018 -0.00028 2.08335 R7 2.75867 -0.00246 -0.00046 -0.00341 -0.00375 2.75492 R8 2.06785 0.00008 0.00006 -0.00152 -0.00146 2.06639 R9 2.56941 0.00142 0.00013 0.00086 0.00088 2.57029 R10 2.06442 0.00046 0.00019 -0.00228 -0.00209 2.06233 R11 2.84085 0.00042 -0.00021 0.00439 0.00398 2.84483 R12 2.08199 -0.00025 -0.00004 -0.00095 -0.00099 2.08100 R13 2.12148 -0.00008 0.00008 -0.00040 -0.00032 2.12116 R14 2.11508 0.00023 -0.00016 0.00305 0.00288 2.11797 A1 1.73207 -0.00031 -0.00097 0.00019 -0.00111 1.73096 A2 1.96988 0.00087 -0.00002 0.01030 0.01037 1.98025 A3 2.01462 -0.00098 0.00063 -0.01647 -0.01582 1.99880 A4 1.91504 0.00008 0.00004 0.00804 0.00807 1.92312 A5 1.93345 -0.00002 -0.00020 -0.00428 -0.00444 1.92901 A6 1.89315 0.00033 0.00037 0.00279 0.00317 1.89632 A7 1.96283 -0.00017 -0.00044 0.00081 0.00031 1.96314 A8 2.01934 -0.00009 0.00028 -0.00508 -0.00476 2.01457 A9 2.09160 0.00046 0.00025 0.00637 0.00661 2.09821 A10 1.89381 0.00035 0.00010 -0.00283 -0.00289 1.89092 A11 2.17705 0.00051 0.00002 0.00093 0.00061 2.17766 A12 2.09209 -0.00099 -0.00027 -0.01382 -0.01421 2.07788 A13 1.93234 -0.00106 0.00004 -0.00517 -0.00550 1.92683 A14 2.16911 0.00014 -0.00013 0.00232 0.00230 2.17141 A15 2.17281 0.00095 -0.00010 0.00518 0.00524 2.17805 A16 2.19228 -0.00035 -0.00010 0.00047 -0.00051 2.19177 A17 2.10227 -0.00001 -0.00010 0.00009 0.00004 2.10231 A18 1.98842 0.00036 0.00020 -0.00138 -0.00110 1.98732 A19 2.02916 0.00082 -0.00013 0.00397 0.00317 2.03233 A20 1.86455 -0.00067 -0.00052 0.00134 0.00091 1.86547 A21 1.90030 -0.00007 0.00005 0.00126 0.00159 1.90189 A22 1.86987 0.00033 -0.00016 0.00265 0.00271 1.87258 A23 1.90484 -0.00035 0.00091 -0.00732 -0.00622 1.89862 A24 1.89051 -0.00011 -0.00025 -0.00203 -0.00236 1.88815 D1 -1.17806 -0.00022 -0.00199 0.00916 0.00729 -1.17077 D2 1.31423 0.00023 -0.00178 0.01452 0.01280 1.32703 D3 0.84799 0.00004 -0.00247 0.02252 0.02009 0.86809 D4 -2.94291 0.00049 -0.00227 0.02788 0.02561 -2.91730 D5 3.03900 0.00043 -0.00141 0.02142 0.02005 3.05905 D6 -0.75190 0.00088 -0.00120 0.02678 0.02556 -0.72634 D7 0.46846 0.00087 0.00306 -0.05331 -0.05023 0.41823 D8 -1.61731 0.00042 0.00370 -0.06017 -0.05637 -1.67368 D9 2.62777 0.00095 0.00424 -0.05914 -0.05491 2.57287 D10 -1.59905 0.00001 0.00353 -0.06807 -0.06452 -1.66357 D11 2.59836 -0.00043 0.00418 -0.07493 -0.07066 2.52769 D12 0.56026 0.00009 0.00471 -0.07390 -0.06920 0.49106 D13 2.59436 -0.00044 0.00318 -0.07400 -0.07083 2.52353 D14 0.50858 -0.00088 0.00383 -0.08086 -0.07698 0.43161 D15 -1.52952 -0.00036 0.00436 -0.07983 -0.07551 -1.60503 D16 1.42865 0.00119 0.00027 0.01773 0.01791 1.44655 D17 -1.19966 0.00177 0.00064 0.05296 0.05370 -1.14595 D18 -1.03384 0.00095 0.00005 0.01695 0.01694 -1.01691 D19 2.62104 0.00153 0.00043 0.05218 0.05273 2.67377 D20 -0.76327 0.00087 0.00092 0.01553 0.01655 -0.74672 D21 2.51617 0.00051 0.00218 -0.00272 -0.00039 2.51578 D22 1.89430 0.00081 0.00066 -0.01282 -0.01201 1.88230 D23 -1.10945 0.00045 0.00191 -0.03106 -0.02894 -1.13839 D24 0.14840 -0.00034 0.00045 -0.06420 -0.06354 0.08486 D25 -2.96886 0.00001 0.00034 -0.02014 -0.01964 -2.98850 D26 -3.13138 -0.00005 -0.00082 -0.04618 -0.04681 3.10499 D27 0.03454 0.00029 -0.00092 -0.00213 -0.00290 0.03164 D28 -0.03705 0.00074 -0.00260 0.09110 0.08859 0.05153 D29 2.04584 0.00064 -0.00345 0.09727 0.09379 2.13963 D30 -2.19401 0.00051 -0.00335 0.09248 0.08923 -2.10479 D31 3.08159 0.00041 -0.00250 0.04957 0.04722 3.12881 D32 -1.11870 0.00031 -0.00335 0.05574 0.05242 -1.06628 D33 0.92463 0.00018 -0.00325 0.05095 0.04786 0.97249 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.102623 0.001800 NO RMS Displacement 0.032633 0.001200 NO Predicted change in Energy=-3.766454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652314 -0.534413 -0.030235 2 6 0 -1.239984 -0.188451 0.231049 3 6 0 -0.907458 1.059421 -0.243868 4 6 0 -1.315311 2.050196 0.744726 5 6 0 -2.547955 1.750675 1.235495 6 6 0 -3.345083 0.516426 0.907610 7 1 0 -0.836745 -0.541000 1.194654 8 1 0 -2.962258 -0.368033 -1.091120 9 1 0 -2.937270 -1.570402 0.266068 10 1 0 -0.762372 2.964750 0.965801 11 1 0 -3.078559 2.464204 1.885127 12 1 0 -3.564638 -0.006081 1.876486 13 1 0 -4.319465 0.827325 0.449280 14 1 0 -0.889124 1.339996 -1.300588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477375 0.000000 3 C 2.372860 1.375973 0.000000 4 C 3.011370 2.298059 1.457840 0.000000 5 C 2.614305 2.545567 2.314644 1.360139 0.000000 6 C 1.569632 2.320782 2.750047 2.549305 1.505421 7 H 2.190135 1.102464 2.153065 2.673154 2.860364 8 H 1.117687 2.178672 2.641527 3.454070 3.173911 9 H 1.114571 2.189017 3.360973 3.996073 3.481510 10 H 4.099769 3.272712 2.261554 1.091340 2.176010 11 H 3.583574 3.626694 3.349584 2.140318 1.101220 12 H 2.178774 2.853899 3.562555 3.250943 2.128546 13 H 2.205370 3.250020 3.489429 3.256938 2.146849 14 H 2.869851 2.192068 1.093488 2.206656 3.058120 6 7 8 9 10 6 C 0.000000 7 H 2.737207 0.000000 8 H 2.218952 3.126098 0.000000 9 H 2.220978 2.516773 1.813360 0.000000 10 H 3.559223 3.513998 4.491978 5.078131 0.000000 11 H 2.195544 3.812313 4.110127 4.349639 2.541738 12 H 1.122470 2.862243 3.049681 2.331124 4.184242 13 H 1.120779 3.815394 2.375652 2.773648 4.181900 14 H 3.403842 3.125239 2.694277 3.888410 2.791488 11 12 13 14 11 H 0.000000 12 H 2.517669 0.000000 13 H 2.506168 1.816933 0.000000 14 H 4.025699 4.366245 3.884856 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.447711 -0.346748 0.176518 2 6 0 0.378071 -1.131330 -0.473819 3 6 0 -0.785566 -1.144183 0.260406 4 6 0 -1.526392 0.076731 -0.032583 5 6 0 -0.685377 1.145175 -0.065753 6 6 0 0.813393 1.084421 0.061880 7 1 0 0.339682 -1.059009 -1.573238 8 1 0 1.605360 -0.613866 1.250306 9 1 0 2.430802 -0.381575 -0.347494 10 1 0 -2.614266 0.138389 -0.093842 11 1 0 -1.085885 2.168943 -0.130387 12 1 0 1.246122 1.560048 -0.858154 13 1 0 1.124925 1.693214 0.949835 14 1 0 -0.897782 -1.610538 1.243075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7318630 4.6988195 2.9225915 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9550270974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002107 -0.000642 -0.005140 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.132178534212 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0066 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 -0.000580973 -0.000638853 -0.001508416 2 6 0.000533220 -0.002343729 0.001706828 3 6 0.000204022 0.001740105 -0.000566699 4 6 0.001477998 -0.000442883 0.000003530 5 6 -0.002843975 0.001003562 -0.000584425 6 6 0.000495230 0.000281050 0.000801961 7 1 0.000229860 -0.000199976 -0.000311018 8 1 -0.000341159 -0.000100062 0.000252985 9 1 -0.000033341 -0.000138450 0.000517033 10 1 0.000575701 0.000847402 0.000191035 11 1 0.000297763 -0.000222604 0.000582903 12 1 -0.000628555 -0.000113114 -0.000310449 13 1 0.000416098 -0.000207648 0.000121217 14 1 0.000198112 0.000535200 -0.000896485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843975 RMS 0.000872645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764369 RMS 0.000527339 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.53D-04 DEPred=-3.77D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.0363D+00 8.9389D-01 Trust test= 9.38D-01 RLast= 2.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00653 0.00864 0.01054 0.01682 Eigenvalues --- 0.01947 0.03260 0.04447 0.05553 0.05846 Eigenvalues --- 0.06592 0.07234 0.07835 0.09815 0.11532 Eigenvalues --- 0.12506 0.13311 0.15468 0.15864 0.16425 Eigenvalues --- 0.19332 0.22072 0.28076 0.29569 0.30551 Eigenvalues --- 0.31135 0.31251 0.31364 0.31379 0.31392 Eigenvalues --- 0.31444 0.31610 0.31841 0.33628 0.38115 Eigenvalues --- 0.69052 RFO step: Lambda=-2.09555667D-04 EMin= 2.62055694D-03 Quartic linear search produced a step of 0.02456. Iteration 1 RMS(Cart)= 0.02185751 RMS(Int)= 0.00026375 Iteration 2 RMS(Cart)= 0.00028804 RMS(Int)= 0.00007091 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79183 0.00112 -0.00031 -0.00093 -0.00128 2.79055 R2 2.96617 0.00076 -0.00014 -0.00169 -0.00181 2.96436 R3 2.11212 -0.00016 -0.00002 0.00037 0.00035 2.11247 R4 2.10623 0.00027 0.00009 0.00192 0.00201 2.10825 R5 2.60021 0.00276 0.00009 0.01031 0.01038 2.61059 R6 2.08335 -0.00012 -0.00001 -0.00043 -0.00044 2.08292 R7 2.75492 0.00061 -0.00009 -0.00110 -0.00122 2.75370 R8 2.06639 0.00101 -0.00004 0.00252 0.00248 2.06888 R9 2.57029 0.00208 0.00002 0.00454 0.00459 2.57489 R10 2.06233 0.00104 -0.00005 0.00407 0.00402 2.06635 R11 2.84483 0.00042 0.00010 0.00377 0.00392 2.84875 R12 2.08100 0.00006 -0.00002 0.00015 0.00012 2.08113 R13 2.12116 -0.00009 -0.00001 -0.00112 -0.00113 2.12003 R14 2.11797 -0.00047 0.00007 -0.00009 -0.00002 2.11794 A1 1.73096 0.00003 -0.00003 0.00330 0.00314 1.73410 A2 1.98025 0.00030 0.00025 0.00714 0.00741 1.98766 A3 1.99880 -0.00011 -0.00039 -0.00872 -0.00907 1.98973 A4 1.92312 -0.00032 0.00020 0.00064 0.00083 1.92395 A5 1.92901 -0.00003 -0.00011 -0.00374 -0.00382 1.92519 A6 1.89632 0.00010 0.00008 0.00136 0.00144 1.89775 A7 1.96314 -0.00030 0.00001 0.00361 0.00349 1.96663 A8 2.01457 0.00025 -0.00012 -0.00003 -0.00013 2.01444 A9 2.09821 0.00000 0.00016 0.00135 0.00156 2.09976 A10 1.89092 -0.00006 -0.00007 -0.00303 -0.00324 1.88768 A11 2.17766 0.00039 0.00002 0.00438 0.00445 2.18211 A12 2.07788 -0.00026 -0.00035 -0.00112 -0.00144 2.07644 A13 1.92683 -0.00001 -0.00014 -0.00556 -0.00580 1.92103 A14 2.17141 -0.00006 0.00006 0.00167 0.00175 2.17316 A15 2.17805 0.00006 0.00013 0.00250 0.00264 2.18069 A16 2.19177 -0.00025 -0.00001 -0.00217 -0.00249 2.18928 A17 2.10231 0.00006 0.00000 0.00334 0.00306 2.10537 A18 1.98732 0.00022 -0.00003 0.00134 0.00104 1.98835 A19 2.03233 0.00055 0.00008 0.00681 0.00684 2.03917 A20 1.86547 -0.00023 0.00002 0.00229 0.00228 1.86775 A21 1.90189 -0.00023 0.00004 -0.00513 -0.00509 1.89680 A22 1.87258 0.00018 0.00007 0.00563 0.00565 1.87822 A23 1.89862 -0.00018 -0.00015 -0.00635 -0.00647 1.89215 A24 1.88815 -0.00011 -0.00006 -0.00356 -0.00361 1.88455 D1 -1.17077 0.00031 0.00018 0.02230 0.02251 -1.14826 D2 1.32703 0.00024 0.00031 0.02946 0.02976 1.35679 D3 0.86809 0.00007 0.00049 0.02777 0.02829 0.89638 D4 -2.91730 0.00000 0.00063 0.03493 0.03554 -2.88175 D5 3.05905 0.00037 0.00049 0.02840 0.02892 3.08797 D6 -0.72634 0.00030 0.00063 0.03556 0.03617 -0.69016 D7 0.41823 0.00021 -0.00123 -0.02205 -0.02330 0.39494 D8 -1.67368 -0.00020 -0.00138 -0.03533 -0.03673 -1.71042 D9 2.57287 0.00018 -0.00135 -0.02975 -0.03112 2.54175 D10 -1.66357 -0.00002 -0.00158 -0.03210 -0.03367 -1.69725 D11 2.52769 -0.00042 -0.00174 -0.04538 -0.04711 2.48058 D12 0.49106 -0.00005 -0.00170 -0.03980 -0.04150 0.44956 D13 2.52353 0.00009 -0.00174 -0.03180 -0.03355 2.48998 D14 0.43161 -0.00032 -0.00189 -0.04508 -0.04698 0.38462 D15 -1.60503 0.00006 -0.00185 -0.03950 -0.04137 -1.64639 D16 1.44655 -0.00006 0.00044 0.00838 0.00873 1.45528 D17 -1.14595 -0.00009 0.00132 0.00872 0.01001 -1.13595 D18 -1.01691 -0.00008 0.00042 0.00135 0.00172 -1.01519 D19 2.67377 -0.00011 0.00130 0.00168 0.00299 2.67677 D20 -0.74672 -0.00029 0.00041 -0.03009 -0.02967 -0.77638 D21 2.51578 -0.00011 -0.00001 -0.01805 -0.01806 2.49772 D22 1.88230 -0.00004 -0.00029 -0.02834 -0.02864 1.85365 D23 -1.13839 0.00014 -0.00071 -0.01630 -0.01704 -1.15544 D24 0.08486 0.00048 -0.00156 0.02870 0.02713 0.11199 D25 -2.98850 -0.00002 -0.00048 -0.01923 -0.01976 -3.00825 D26 3.10499 0.00028 -0.00115 0.01654 0.01539 3.12038 D27 0.03164 -0.00022 -0.00007 -0.03139 -0.03150 0.00014 D28 0.05153 -0.00020 0.00218 0.00046 0.00260 0.05414 D29 2.13963 -0.00001 0.00230 0.01199 0.01431 2.15394 D30 -2.10479 -0.00014 0.00219 0.00753 0.00972 -2.09507 D31 3.12881 0.00027 0.00116 0.04572 0.04683 -3.10755 D32 -1.06628 0.00045 0.00129 0.05725 0.05853 -1.00775 D33 0.97249 0.00032 0.00118 0.05279 0.05394 1.02643 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.069161 0.001800 NO RMS Displacement 0.021853 0.001200 NO Predicted change in Energy=-1.083964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650568 -0.542014 -0.023452 2 6 0 -1.238804 -0.186689 0.224134 3 6 0 -0.914546 1.069475 -0.250587 4 6 0 -1.308188 2.049781 0.753140 5 6 0 -2.550233 1.756929 1.230802 6 6 0 -3.346270 0.521153 0.896552 7 1 0 -0.821113 -0.545360 1.179021 8 1 0 -2.972457 -0.404410 -1.085095 9 1 0 -2.922824 -1.573600 0.302666 10 1 0 -0.745597 2.957985 0.986212 11 1 0 -3.070540 2.454282 1.905938 12 1 0 -3.596006 0.006816 1.861793 13 1 0 -4.307255 0.838595 0.415037 14 1 0 -0.914134 1.361672 -1.305677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476696 0.000000 3 C 2.379550 1.381467 0.000000 4 C 3.020344 2.299230 1.457197 0.000000 5 C 2.620756 2.551642 2.311402 1.362570 0.000000 6 C 1.568673 2.322628 2.744060 2.551676 1.507495 7 H 2.189259 1.102234 2.158750 2.674579 2.879770 8 H 1.117870 2.183354 2.665284 3.488833 3.195784 9 H 1.115637 2.183028 3.365281 3.992351 3.477454 10 H 4.110758 3.273071 2.263778 1.093466 2.181530 11 H 3.588414 3.627458 3.349119 2.144399 1.101285 12 H 2.179269 2.876763 3.575139 3.261430 2.134171 13 H 2.200674 3.240840 3.465088 3.252028 2.143813 14 H 2.878076 2.200717 1.094803 2.206241 3.044137 6 7 8 9 10 6 C 0.000000 7 H 2.755659 0.000000 8 H 2.218858 3.126398 0.000000 9 H 2.218107 2.498492 1.815309 0.000000 10 H 3.565066 3.509460 4.533754 5.073738 0.000000 11 H 2.198153 3.819186 4.138601 4.337757 2.550485 12 H 1.121873 2.910516 3.040077 2.319863 4.195339 13 H 1.120767 3.827818 2.361598 2.783516 4.183714 14 H 3.386971 3.133552 2.721102 3.903514 2.798102 11 12 13 14 11 H 0.000000 12 H 2.503628 0.000000 13 H 2.522438 1.814066 0.000000 14 H 4.019745 4.365883 3.840278 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.455983 -0.337175 0.164275 2 6 0 0.385096 -1.133400 -0.468069 3 6 0 -0.780261 -1.143083 0.273754 4 6 0 -1.530215 0.065497 -0.042991 5 6 0 -0.695417 1.142228 -0.062007 6 6 0 0.805416 1.087007 0.068333 7 1 0 0.343683 -1.081382 -1.568295 8 1 0 1.647234 -0.603664 1.232938 9 1 0 2.424436 -0.358495 -0.389159 10 1 0 -2.619824 0.116342 -0.119367 11 1 0 -1.097975 2.162637 -0.159696 12 1 0 1.243289 1.587737 -0.835070 13 1 0 1.104367 1.679754 0.971326 14 1 0 -0.888821 -1.589372 1.267552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7378979 4.6755455 2.9163176 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8722454807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001001 -0.000635 -0.003195 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.132168844244 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0066 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 -0.000216100 -0.000403654 -0.001180440 2 6 0.002398976 0.003925411 -0.001332135 3 6 -0.000814411 -0.005180457 0.001198589 4 6 -0.002439579 0.001359779 -0.000094606 5 6 0.001628054 -0.001663207 0.001788382 6 6 -0.000515795 0.002257810 -0.000175038 7 1 0.000306827 0.000315238 -0.000374039 8 1 0.000126899 0.000025248 0.000582502 9 1 -0.000174611 0.000090194 -0.000103607 10 1 -0.000388731 -0.000570302 0.000078297 11 1 -0.000001286 0.000162275 -0.000705024 12 1 0.000002648 0.000113824 0.000074822 13 1 -0.000093982 -0.000086240 0.000106170 14 1 0.000181091 -0.000345918 0.000136126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005180457 RMS 0.001356285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004880597 RMS 0.000742155 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -9.69D-06 DEPred=-1.08D-04 R= 8.94D-02 Trust test= 8.94D-02 RLast= 1.81D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00680 0.00944 0.01188 0.01832 Eigenvalues --- 0.02169 0.03270 0.04496 0.05372 0.05836 Eigenvalues --- 0.06567 0.07216 0.07789 0.09870 0.11603 Eigenvalues --- 0.12643 0.13334 0.15238 0.15832 0.16286 Eigenvalues --- 0.19330 0.22048 0.28130 0.29901 0.30700 Eigenvalues --- 0.31008 0.31311 0.31364 0.31378 0.31411 Eigenvalues --- 0.31478 0.31628 0.32314 0.34398 0.51129 Eigenvalues --- 0.72078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.00091887D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52577 0.47423 Iteration 1 RMS(Cart)= 0.00614861 RMS(Int)= 0.00004627 Iteration 2 RMS(Cart)= 0.00006013 RMS(Int)= 0.00001666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79055 0.00097 0.00061 0.00161 0.00225 2.79280 R2 2.96436 0.00111 0.00086 0.00165 0.00250 2.96686 R3 2.11247 -0.00059 -0.00016 -0.00152 -0.00169 2.11078 R4 2.10825 -0.00007 -0.00095 0.00103 0.00007 2.10832 R5 2.61059 -0.00488 -0.00492 -0.00102 -0.00592 2.60467 R6 2.08292 -0.00031 0.00021 -0.00084 -0.00063 2.08229 R7 2.75370 0.00123 0.00058 0.00209 0.00268 2.75639 R8 2.06888 -0.00022 -0.00118 0.00153 0.00035 2.06923 R9 2.57489 -0.00165 -0.00218 -0.00006 -0.00225 2.57263 R10 2.06635 -0.00066 -0.00190 0.00066 -0.00124 2.06511 R11 2.84875 -0.00147 -0.00186 -0.00126 -0.00315 2.84560 R12 2.08113 -0.00033 -0.00006 -0.00075 -0.00081 2.08032 R13 2.12003 0.00001 0.00053 -0.00061 -0.00008 2.11996 R14 2.11794 0.00001 0.00001 -0.00051 -0.00050 2.11744 A1 1.73410 0.00024 -0.00149 0.00111 -0.00036 1.73374 A2 1.98766 -0.00018 -0.00351 0.00412 0.00061 1.98827 A3 1.98973 0.00017 0.00430 -0.00293 0.00136 1.99109 A4 1.92395 0.00005 -0.00039 -0.00081 -0.00120 1.92275 A5 1.92519 -0.00031 0.00181 -0.00282 -0.00101 1.92418 A6 1.89775 0.00002 -0.00068 0.00104 0.00035 1.89810 A7 1.96663 -0.00057 -0.00166 -0.00158 -0.00320 1.96343 A8 2.01444 0.00044 0.00006 0.00346 0.00352 2.01796 A9 2.09976 0.00005 -0.00074 0.00220 0.00145 2.10121 A10 1.88768 0.00032 0.00153 0.00016 0.00172 1.88941 A11 2.18211 -0.00018 -0.00211 0.00263 0.00051 2.18262 A12 2.07644 -0.00008 0.00068 -0.00114 -0.00046 2.07598 A13 1.92103 0.00049 0.00275 -0.00141 0.00131 1.92234 A14 2.17316 0.00001 -0.00083 0.00125 0.00040 2.17356 A15 2.18069 -0.00047 -0.00125 0.00126 -0.00001 2.18069 A16 2.18928 -0.00025 0.00118 -0.00176 -0.00066 2.18863 A17 2.10537 0.00000 -0.00145 0.00069 -0.00078 2.10460 A18 1.98835 0.00024 -0.00049 0.00084 0.00033 1.98869 A19 2.03917 -0.00039 -0.00324 0.00278 -0.00049 2.03868 A20 1.86775 0.00025 -0.00108 0.00056 -0.00049 1.86726 A21 1.89680 0.00007 0.00241 -0.00119 0.00123 1.89804 A22 1.87822 -0.00009 -0.00268 0.00209 -0.00056 1.87767 A23 1.89215 0.00027 0.00307 -0.00166 0.00141 1.89355 A24 1.88455 -0.00010 0.00171 -0.00298 -0.00128 1.88327 D1 -1.14826 -0.00022 -0.01067 0.00924 -0.00143 -1.14969 D2 1.35679 -0.00033 -0.01411 0.01557 0.00147 1.35826 D3 0.89638 -0.00010 -0.01342 0.01064 -0.00278 0.89360 D4 -2.88175 -0.00021 -0.01686 0.01697 0.00011 -2.88164 D5 3.08797 -0.00007 -0.01371 0.01312 -0.00059 3.08738 D6 -0.69016 -0.00018 -0.01715 0.01945 0.00230 -0.68786 D7 0.39494 -0.00024 0.01105 -0.02226 -0.01121 0.38373 D8 -1.71042 -0.00006 0.01742 -0.02723 -0.00980 -1.72021 D9 2.54175 -0.00011 0.01476 -0.02343 -0.00867 2.53308 D10 -1.69725 -0.00018 0.01597 -0.02721 -0.01124 -1.70848 D11 2.48058 0.00000 0.02234 -0.03217 -0.00982 2.47076 D12 0.44956 -0.00005 0.01968 -0.02837 -0.00869 0.44087 D13 2.48998 -0.00005 0.01591 -0.02617 -0.01026 2.47972 D14 0.38462 0.00014 0.02228 -0.03114 -0.00885 0.37578 D15 -1.64639 0.00009 0.01962 -0.02733 -0.00772 -1.65411 D16 1.45528 -0.00034 -0.00414 0.00427 0.00015 1.45544 D17 -1.13595 -0.00044 -0.00475 0.00174 -0.00299 -1.13894 D18 -1.01519 -0.00036 -0.00082 -0.00281 -0.00362 -1.01880 D19 2.67677 -0.00047 -0.00142 -0.00534 -0.00676 2.67001 D20 -0.77638 -0.00021 0.01407 0.00000 0.01407 -0.76231 D21 2.49772 -0.00047 0.00857 -0.00880 -0.00023 2.49749 D22 1.85365 -0.00016 0.01358 0.00370 0.01729 1.87094 D23 -1.15544 -0.00041 0.00808 -0.00510 0.00299 -1.15245 D24 0.11199 -0.00100 -0.01287 -0.01894 -0.03180 0.08019 D25 -3.00825 -0.00020 0.00937 -0.00485 0.00452 -3.00373 D26 3.12038 -0.00069 -0.00730 -0.01009 -0.01739 3.10299 D27 0.00014 0.00010 0.01494 0.00399 0.01893 0.01907 D28 0.05414 0.00032 -0.00123 0.03203 0.03080 0.08494 D29 2.15394 0.00032 -0.00679 0.03622 0.02942 2.18336 D30 -2.09507 0.00029 -0.00461 0.03295 0.02835 -2.06672 D31 -3.10755 -0.00043 -0.02221 0.01877 -0.00342 -3.11097 D32 -1.00775 -0.00043 -0.02776 0.02296 -0.00481 -1.01255 D33 1.02643 -0.00046 -0.02558 0.01970 -0.00587 1.02055 Item Value Threshold Converged? Maximum Force 0.004881 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.021291 0.001800 NO RMS Displacement 0.006154 0.001200 NO Predicted change in Energy=-6.797145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649238 -0.541842 -0.023393 2 6 0 -1.236690 -0.185817 0.225798 3 6 0 -0.916579 1.067139 -0.251098 4 6 0 -1.312492 2.051779 0.749552 5 6 0 -2.545261 1.750025 1.242068 6 6 0 -3.346268 0.522697 0.896275 7 1 0 -0.816279 -0.543452 1.179493 8 1 0 -2.970724 -0.403817 -1.084163 9 1 0 -2.923275 -1.572848 0.303195 10 1 0 -0.752233 2.961528 0.979102 11 1 0 -3.067062 2.449704 1.912933 12 1 0 -3.606016 0.005658 1.857374 13 1 0 -4.302357 0.847481 0.410542 14 1 0 -0.914062 1.356378 -1.307193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477885 0.000000 3 C 2.375453 1.378332 0.000000 4 C 3.018477 2.299326 1.458617 0.000000 5 C 2.620087 2.548067 2.312679 1.361377 0.000000 6 C 1.569994 2.324188 2.741582 2.548699 1.505828 7 H 2.192414 1.101899 2.156537 2.676994 2.872861 8 H 1.116977 2.184124 2.660305 3.484565 3.198657 9 H 1.115674 2.185044 3.362083 3.991463 3.473594 10 H 4.108191 3.272300 2.264755 1.092807 2.179872 11 H 3.587935 3.625280 3.349491 2.142502 1.100857 12 H 2.180015 2.883125 3.578473 3.267129 2.132279 13 H 2.202571 3.240393 3.456806 3.241073 2.143223 14 H 2.874407 2.198298 1.094989 2.207380 3.051967 6 7 8 9 10 6 C 0.000000 7 H 2.760024 0.000000 8 H 2.218467 3.128142 0.000000 9 H 2.218552 2.503395 1.814841 0.000000 10 H 3.561429 3.511288 4.528169 5.072558 0.000000 11 H 2.196567 3.816142 4.139377 4.335072 2.548026 12 H 1.121833 2.922957 3.037089 2.318035 4.201500 13 H 1.120502 3.831281 2.360749 2.787719 4.170831 14 H 3.386136 3.130898 2.716226 3.900083 2.798186 11 12 13 14 11 H 0.000000 12 H 2.503381 0.000000 13 H 2.519970 1.812975 0.000000 14 H 4.024920 4.368700 3.832771 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.455774 -0.335005 0.164074 2 6 0 0.385596 -1.131951 -0.471333 3 6 0 -0.774539 -1.145355 0.272782 4 6 0 -1.529531 0.063811 -0.036198 5 6 0 -0.696673 1.140094 -0.072391 6 6 0 0.801295 1.089133 0.072574 7 1 0 0.341860 -1.079939 -1.571135 8 1 0 1.647054 -0.603017 1.231415 9 1 0 2.424625 -0.350935 -0.388920 10 1 0 -2.618886 0.112634 -0.107955 11 1 0 -1.102352 2.159474 -0.162805 12 1 0 1.245938 1.597209 -0.823339 13 1 0 1.090653 1.677539 0.981186 14 1 0 -0.880425 -1.597322 1.264505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7335901 4.6835301 2.9197475 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8972458639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000494 -0.000068 -0.001128 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.132105421708 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0066 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 -0.000148693 -0.000337366 0.000040652 2 6 0.000696624 0.000583632 -0.000588222 3 6 0.000024425 -0.000383675 0.000268735 4 6 0.000054606 -0.000268796 0.000117857 5 6 -0.000247067 0.000303521 -0.000501235 6 6 -0.000224620 0.000219914 0.000467342 7 1 0.000022103 0.000168276 -0.000131492 8 1 0.000093842 0.000038167 0.000073924 9 1 0.000012203 0.000144390 -0.000125284 10 1 -0.000107771 -0.000185242 0.000020076 11 1 0.000079412 0.000050279 0.000168624 12 1 -0.000077886 -0.000108140 0.000091698 13 1 -0.000116993 0.000032880 -0.000092980 14 1 -0.000060183 -0.000257841 0.000190305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696624 RMS 0.000252525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896301 RMS 0.000172369 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -6.34D-05 DEPred=-6.80D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 2.0182D+00 2.3094D-01 Trust test= 9.33D-01 RLast= 7.70D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00698 0.01000 0.01232 0.01846 Eigenvalues --- 0.02309 0.03338 0.04480 0.05474 0.05947 Eigenvalues --- 0.06638 0.07231 0.07844 0.09846 0.11581 Eigenvalues --- 0.12619 0.13360 0.15156 0.15847 0.16379 Eigenvalues --- 0.19406 0.22072 0.28012 0.29967 0.30853 Eigenvalues --- 0.31195 0.31314 0.31363 0.31405 0.31413 Eigenvalues --- 0.31485 0.31916 0.32645 0.34232 0.45828 Eigenvalues --- 0.71512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.01381489D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81031 0.09357 0.09612 Iteration 1 RMS(Cart)= 0.00159671 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79280 0.00036 -0.00030 0.00104 0.00074 2.79354 R2 2.96686 0.00046 -0.00030 0.00114 0.00084 2.96770 R3 2.11078 -0.00009 0.00029 -0.00053 -0.00025 2.11053 R4 2.10832 -0.00017 -0.00021 -0.00032 -0.00053 2.10779 R5 2.60467 -0.00090 0.00013 -0.00217 -0.00205 2.60262 R6 2.08229 -0.00016 0.00016 -0.00051 -0.00035 2.08194 R7 2.75639 -0.00004 -0.00039 0.00039 -0.00001 2.75638 R8 2.06923 -0.00025 -0.00031 -0.00026 -0.00057 2.06866 R9 2.57263 0.00004 -0.00001 0.00012 0.00011 2.57274 R10 2.06511 -0.00021 -0.00015 -0.00025 -0.00040 2.06471 R11 2.84560 -0.00001 0.00022 -0.00045 -0.00023 2.84537 R12 2.08032 0.00010 0.00014 0.00012 0.00026 2.08058 R13 2.11996 0.00015 0.00012 0.00016 0.00028 2.12024 R14 2.11744 0.00015 0.00010 0.00025 0.00034 2.11778 A1 1.73374 0.00024 -0.00023 0.00156 0.00134 1.73509 A2 1.98827 -0.00018 -0.00083 -0.00019 -0.00102 1.98725 A3 1.99109 0.00002 0.00061 -0.00044 0.00017 1.99126 A4 1.92275 -0.00004 0.00015 -0.00050 -0.00035 1.92240 A5 1.92418 -0.00007 0.00056 -0.00035 0.00020 1.92438 A6 1.89810 0.00003 -0.00020 -0.00001 -0.00021 1.89789 A7 1.96343 -0.00001 0.00027 -0.00047 -0.00019 1.96325 A8 2.01796 0.00003 -0.00066 0.00059 -0.00007 2.01789 A9 2.10121 -0.00008 -0.00042 -0.00098 -0.00140 2.09981 A10 1.88941 0.00003 -0.00002 -0.00018 -0.00019 1.88922 A11 2.18262 -0.00012 -0.00052 -0.00138 -0.00190 2.18071 A12 2.07598 0.00007 0.00023 -0.00023 -0.00001 2.07598 A13 1.92234 0.00026 0.00031 0.00066 0.00099 1.92333 A14 2.17356 -0.00008 -0.00024 -0.00009 -0.00034 2.17322 A15 2.18069 -0.00019 -0.00025 -0.00046 -0.00072 2.17997 A16 2.18863 -0.00006 0.00036 -0.00057 -0.00018 2.18845 A17 2.10460 -0.00005 -0.00015 -0.00017 -0.00032 2.10428 A18 1.98869 0.00012 -0.00016 0.00100 0.00084 1.98953 A19 2.03868 -0.00032 -0.00056 -0.00052 -0.00106 2.03762 A20 1.86726 0.00010 -0.00013 0.00027 0.00014 1.86740 A21 1.89804 0.00003 0.00026 -0.00050 -0.00025 1.89779 A22 1.87767 0.00012 -0.00044 0.00134 0.00091 1.87857 A23 1.89355 0.00013 0.00035 -0.00014 0.00020 1.89376 A24 1.88327 -0.00004 0.00059 -0.00044 0.00015 1.88341 D1 -1.14969 0.00003 -0.00189 0.00196 0.00006 -1.14963 D2 1.35826 -0.00008 -0.00314 0.00040 -0.00274 1.35552 D3 0.89360 0.00005 -0.00219 0.00220 0.00001 0.89361 D4 -2.88164 -0.00006 -0.00344 0.00064 -0.00279 -2.88444 D5 3.08738 -0.00004 -0.00267 0.00164 -0.00103 3.08634 D6 -0.68786 -0.00015 -0.00391 0.00008 -0.00384 -0.69170 D7 0.38373 -0.00008 0.00437 -0.00205 0.00232 0.38604 D8 -1.72021 -0.00010 0.00539 -0.00367 0.00172 -1.71849 D9 2.53308 -0.00012 0.00463 -0.00304 0.00160 2.53468 D10 -1.70848 0.00001 0.00537 -0.00244 0.00293 -1.70556 D11 2.47076 0.00000 0.00639 -0.00405 0.00234 2.47310 D12 0.44087 -0.00002 0.00564 -0.00342 0.00222 0.44309 D13 2.47972 0.00004 0.00517 -0.00188 0.00329 2.48301 D14 0.37578 0.00003 0.00619 -0.00349 0.00270 0.37848 D15 -1.65411 0.00001 0.00544 -0.00286 0.00258 -1.65153 D16 1.45544 -0.00019 -0.00087 -0.00040 -0.00126 1.45418 D17 -1.13894 -0.00017 -0.00039 0.00288 0.00249 -1.13645 D18 -1.01880 -0.00012 0.00052 0.00060 0.00112 -1.01768 D19 2.67001 -0.00010 0.00099 0.00388 0.00487 2.67488 D20 -0.76231 -0.00015 0.00018 -0.00281 -0.00263 -0.76494 D21 2.49749 -0.00008 0.00178 -0.00373 -0.00195 2.49554 D22 1.87094 -0.00024 -0.00053 -0.00628 -0.00681 1.86414 D23 -1.15245 -0.00016 0.00107 -0.00719 -0.00612 -1.15857 D24 0.08019 0.00007 0.00342 0.00179 0.00521 0.08541 D25 -3.00373 -0.00006 0.00104 -0.00409 -0.00304 -3.00677 D26 3.10299 0.00000 0.00182 0.00274 0.00456 3.10755 D27 0.01907 -0.00013 -0.00056 -0.00314 -0.00370 0.01538 D28 0.08494 -0.00013 -0.00609 0.00029 -0.00580 0.07914 D29 2.18336 -0.00012 -0.00696 0.00134 -0.00562 2.17774 D30 -2.06672 -0.00004 -0.00631 0.00145 -0.00486 -2.07158 D31 -3.11097 -0.00001 -0.00385 0.00580 0.00195 -3.10902 D32 -1.01255 -0.00001 -0.00471 0.00684 0.00213 -1.01042 D33 1.02055 0.00008 -0.00407 0.00696 0.00289 1.02344 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.004406 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-5.464955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648760 -0.541172 -0.023415 2 6 0 -1.235567 -0.185747 0.225308 3 6 0 -0.915660 1.066324 -0.250921 4 6 0 -1.312428 2.050603 0.749739 5 6 0 -2.546819 1.751336 1.239860 6 6 0 -3.346986 0.522881 0.896668 7 1 0 -0.815793 -0.541578 1.179746 8 1 0 -2.969612 -0.402223 -1.084118 9 1 0 -2.922919 -1.572283 0.301777 10 1 0 -0.751488 2.959303 0.980772 11 1 0 -3.066845 2.450842 1.912504 12 1 0 -3.605252 0.005841 1.858338 13 1 0 -4.304014 0.845923 0.411208 14 1 0 -0.916393 1.354562 -1.306980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478277 0.000000 3 C 2.374750 1.377249 0.000000 4 C 3.016761 2.298302 1.458612 0.000000 5 C 2.619513 2.549703 2.313515 1.361433 0.000000 6 C 1.570440 2.326149 2.742926 2.548519 1.505706 7 H 2.192570 1.101716 2.154560 2.674126 2.873590 8 H 1.116846 2.183660 2.658866 3.482189 3.196474 9 H 1.115394 2.185289 3.361073 3.989944 3.473888 10 H 4.106258 3.270534 2.264374 1.092596 2.179340 11 H 3.588137 3.626542 3.350358 2.142474 1.100993 12 H 2.180618 2.884251 3.578758 3.266050 2.132967 13 H 2.202906 3.242572 3.459471 3.242753 2.143402 14 H 2.870965 2.195981 1.094689 2.207127 3.049936 6 7 8 9 10 6 C 0.000000 7 H 2.760461 0.000000 8 H 2.218500 3.127849 0.000000 9 H 2.218883 2.504628 1.814367 0.000000 10 H 3.560876 3.507120 4.525892 5.070642 0.000000 11 H 2.197142 3.815592 4.138741 4.335976 2.547064 12 H 1.121980 2.922540 3.037862 2.319254 4.199646 13 H 1.120683 3.831905 2.361037 2.786956 4.172676 14 H 3.384604 3.128782 2.711396 3.896238 2.799320 11 12 13 14 11 H 0.000000 12 H 2.504165 0.000000 13 H 2.521952 1.813337 0.000000 14 H 4.023848 4.366721 3.832344 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.454738 -0.336078 0.163832 2 6 0 0.383955 -1.133572 -0.470779 3 6 0 -0.775226 -1.145283 0.272845 4 6 0 -1.528542 0.064793 -0.036643 5 6 0 -0.695727 1.141264 -0.070282 6 6 0 0.802405 1.089473 0.071383 7 1 0 0.338682 -1.080778 -1.570298 8 1 0 1.644964 -0.603537 1.231364 9 1 0 2.423763 -0.353922 -0.388233 10 1 0 -2.617542 0.114341 -0.110051 11 1 0 -1.101595 2.160453 -0.163610 12 1 0 1.246382 1.595690 -0.826095 13 1 0 1.094421 1.678501 0.978965 14 1 0 -0.878686 -1.594331 1.265818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7283775 4.6877247 2.9196448 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9005715163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000153 0.000416 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.132101002440 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0066 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 -0.000093470 -0.000238538 0.000078829 2 6 -0.000016357 -0.000319778 0.000056257 3 6 -0.000064756 0.000368937 -0.000087974 4 6 -0.000162438 0.000152268 0.000139781 5 6 0.000197898 -0.000035218 -0.000033795 6 6 0.000011682 0.000127421 0.000044647 7 1 0.000071709 -0.000087028 -0.000002719 8 1 0.000024657 0.000051476 -0.000024737 9 1 -0.000020121 0.000020697 -0.000017591 10 1 -0.000013498 -0.000026021 0.000034342 11 1 0.000013088 0.000050957 -0.000065790 12 1 -0.000010397 -0.000006991 -0.000012264 13 1 -0.000010738 -0.000034432 -0.000026867 14 1 0.000072741 -0.000023749 -0.000082118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368937 RMS 0.000108717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406804 RMS 0.000068485 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.42D-06 DEPred=-5.46D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 2.0182D+00 6.0704D-02 Trust test= 8.09D-01 RLast= 2.02D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00683 0.01115 0.01379 0.01920 Eigenvalues --- 0.02291 0.03337 0.04465 0.05472 0.05596 Eigenvalues --- 0.06587 0.07262 0.07746 0.09692 0.11366 Eigenvalues --- 0.12565 0.13342 0.14930 0.15753 0.16389 Eigenvalues --- 0.19518 0.22037 0.27200 0.30073 0.30926 Eigenvalues --- 0.31191 0.31298 0.31365 0.31390 0.31442 Eigenvalues --- 0.31608 0.31680 0.32774 0.36417 0.51440 Eigenvalues --- 0.73024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.73947730D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84822 0.14495 0.00613 0.00070 Iteration 1 RMS(Cart)= 0.00113339 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79354 0.00007 -0.00013 0.00029 0.00016 2.79370 R2 2.96770 0.00008 -0.00014 0.00062 0.00048 2.96818 R3 2.11053 0.00002 0.00005 -0.00006 -0.00001 2.11053 R4 2.10779 -0.00002 0.00008 -0.00028 -0.00020 2.10759 R5 2.60262 0.00041 0.00034 0.00052 0.00086 2.60348 R6 2.08194 0.00005 0.00006 -0.00003 0.00003 2.08197 R7 2.75638 0.00012 -0.00002 0.00006 0.00004 2.75642 R8 2.06866 0.00007 0.00008 -0.00006 0.00002 2.06869 R9 2.57274 -0.00018 0.00000 -0.00068 -0.00068 2.57205 R10 2.06471 -0.00002 0.00007 -0.00024 -0.00017 2.06453 R11 2.84537 0.00006 0.00005 -0.00010 -0.00004 2.84533 R12 2.08058 -0.00001 -0.00003 0.00003 0.00000 2.08058 R13 2.12024 0.00000 -0.00004 0.00011 0.00007 2.12031 R14 2.11778 0.00001 -0.00005 0.00015 0.00010 2.11788 A1 1.73509 -0.00004 -0.00020 0.00055 0.00034 1.73543 A2 1.98725 0.00000 0.00015 -0.00103 -0.00089 1.98636 A3 1.99126 0.00002 -0.00003 0.00064 0.00061 1.99187 A4 1.92240 -0.00006 0.00006 -0.00063 -0.00057 1.92183 A5 1.92438 0.00007 -0.00002 0.00034 0.00032 1.92469 A6 1.89789 0.00001 0.00003 0.00015 0.00018 1.89807 A7 1.96325 -0.00006 0.00005 -0.00011 -0.00006 1.96318 A8 2.01789 0.00002 -0.00001 0.00051 0.00050 2.01839 A9 2.09981 0.00002 0.00020 0.00013 0.00033 2.10014 A10 1.88922 0.00002 0.00002 0.00061 0.00063 1.88985 A11 2.18071 -0.00003 0.00028 -0.00050 -0.00022 2.18049 A12 2.07598 0.00003 0.00001 0.00049 0.00049 2.07647 A13 1.92333 -0.00004 -0.00015 0.00014 -0.00001 1.92332 A14 2.17322 0.00004 0.00005 0.00018 0.00023 2.17345 A15 2.17997 0.00000 0.00011 -0.00018 -0.00007 2.17989 A16 2.18845 0.00009 0.00003 0.00013 0.00017 2.18861 A17 2.10428 -0.00009 0.00005 -0.00058 -0.00053 2.10375 A18 1.98953 0.00000 -0.00013 0.00044 0.00031 1.98984 A19 2.03762 0.00006 0.00016 0.00004 0.00020 2.03782 A20 1.86740 -0.00003 -0.00002 -0.00012 -0.00014 1.86726 A21 1.89779 -0.00004 0.00003 -0.00055 -0.00051 1.89727 A22 1.87857 0.00001 -0.00014 0.00032 0.00018 1.87876 A23 1.89376 -0.00001 -0.00004 0.00041 0.00037 1.89413 A24 1.88341 0.00001 -0.00001 -0.00011 -0.00012 1.88329 D1 -1.14963 0.00011 -0.00002 0.00140 0.00138 -1.14824 D2 1.35552 0.00009 0.00039 0.00217 0.00255 1.35807 D3 0.89361 0.00002 0.00000 0.00056 0.00055 0.89416 D4 -2.88444 0.00000 0.00040 0.00132 0.00172 -2.88271 D5 3.08634 0.00004 0.00014 0.00042 0.00056 3.08690 D6 -0.69170 0.00003 0.00054 0.00118 0.00172 -0.68997 D7 0.38604 0.00001 -0.00026 0.00022 -0.00003 0.38601 D8 -1.71849 -0.00002 -0.00017 -0.00013 -0.00029 -1.71879 D9 2.53468 0.00000 -0.00016 0.00035 0.00019 2.53487 D10 -1.70556 0.00005 -0.00034 0.00137 0.00102 -1.70453 D11 2.47310 0.00002 -0.00025 0.00102 0.00076 2.47386 D12 0.44309 0.00005 -0.00025 0.00149 0.00125 0.44433 D13 2.48301 0.00004 -0.00041 0.00137 0.00097 2.48398 D14 0.37848 0.00000 -0.00032 0.00102 0.00071 0.37918 D15 -1.65153 0.00003 -0.00031 0.00150 0.00119 -1.65034 D16 1.45418 -0.00003 0.00018 -0.00113 -0.00095 1.45323 D17 -1.13645 -0.00007 -0.00036 -0.00243 -0.00279 -1.13924 D18 -1.01768 -0.00001 -0.00015 -0.00209 -0.00224 -1.01991 D19 2.67488 -0.00005 -0.00070 -0.00339 -0.00408 2.67080 D20 -0.76494 -0.00003 0.00032 -0.00084 -0.00051 -0.76545 D21 2.49554 0.00000 0.00031 -0.00209 -0.00178 2.49376 D22 1.86414 -0.00001 0.00093 0.00000 0.00094 1.86507 D23 -1.15857 0.00001 0.00092 -0.00125 -0.00033 -1.15890 D24 0.08541 0.00003 -0.00059 0.00158 0.00099 0.08639 D25 -3.00677 0.00007 0.00044 0.00186 0.00231 -3.00446 D26 3.10755 0.00001 -0.00058 0.00287 0.00229 3.10984 D27 0.01538 0.00005 0.00045 0.00315 0.00361 0.01898 D28 0.07914 0.00002 0.00067 -0.00142 -0.00075 0.07839 D29 2.17774 0.00003 0.00064 -0.00130 -0.00066 2.17708 D30 -2.07158 0.00004 0.00054 -0.00105 -0.00052 -2.07209 D31 -3.10902 -0.00002 -0.00031 -0.00171 -0.00201 -3.11103 D32 -1.01042 0.00000 -0.00033 -0.00159 -0.00193 -1.01235 D33 1.02344 0.00001 -0.00044 -0.00134 -0.00178 1.02167 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003724 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.119305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648905 -0.541534 -0.022909 2 6 0 -1.235434 -0.186179 0.224835 3 6 0 -0.916048 1.066752 -0.250798 4 6 0 -1.312897 2.050910 0.749979 5 6 0 -2.547113 1.751797 1.239629 6 6 0 -3.347033 0.523026 0.897092 7 1 0 -0.813925 -0.543547 1.177952 8 1 0 -2.969679 -0.401922 -1.083545 9 1 0 -2.923424 -1.572549 0.301919 10 1 0 -0.751499 2.958897 0.982260 11 1 0 -3.067665 2.452582 1.910534 12 1 0 -3.605115 0.006158 1.858948 13 1 0 -4.304314 0.845247 0.411465 14 1 0 -0.915484 1.354974 -1.306875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478362 0.000000 3 C 2.375144 1.377705 0.000000 4 C 3.017124 2.299205 1.458633 0.000000 5 C 2.619873 2.550698 2.313230 1.361071 0.000000 6 C 1.570693 2.326747 2.742805 2.548290 1.505683 7 H 2.192994 1.101732 2.155184 2.676441 2.876864 8 H 1.116842 2.183118 2.658546 3.481827 3.195967 9 H 1.115287 2.185697 3.361690 3.990490 3.474505 10 H 4.106524 3.270993 2.264448 1.092504 2.178890 11 H 3.588634 3.627907 3.349826 2.141831 1.100994 12 H 2.180755 2.884910 3.578683 3.265744 2.133115 13 H 2.202776 3.242945 3.459480 3.242961 2.143699 14 H 2.872292 2.196283 1.094701 2.207467 3.050306 6 7 8 9 10 6 C 0.000000 7 H 2.762806 0.000000 8 H 2.218298 3.127571 0.000000 9 H 2.219259 2.505247 1.814392 0.000000 10 H 3.560551 3.508462 4.525812 5.070910 0.000000 11 H 2.197338 3.820053 4.137910 4.337064 2.546110 12 H 1.122019 2.925179 3.037857 2.319776 4.198854 13 H 1.120735 3.833936 2.360452 2.786503 4.173227 14 H 3.385564 3.128748 2.712246 3.897491 2.799929 11 12 13 14 11 H 0.000000 12 H 2.505295 0.000000 13 H 2.521911 1.813328 0.000000 14 H 4.023474 4.367592 3.833626 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.455320 -0.334561 0.163792 2 6 0 0.385506 -1.134037 -0.470156 3 6 0 -0.774388 -1.145575 0.273204 4 6 0 -1.528650 0.063757 -0.036981 5 6 0 -0.697014 1.140690 -0.070367 6 6 0 0.801181 1.090415 0.070937 7 1 0 0.341031 -1.084242 -1.569863 8 1 0 1.644915 -0.601262 1.231621 9 1 0 2.424659 -0.351541 -0.387532 10 1 0 -2.617481 0.112284 -0.112182 11 1 0 -1.104405 2.159427 -0.161983 12 1 0 1.244642 1.596793 -0.826754 13 1 0 1.093246 1.679799 0.978335 14 1 0 -0.878337 -1.595398 1.265789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7271781 4.6869028 2.9187952 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8928524882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\react_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000078 -0.000468 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.132100274558 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0066 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 0.000047506 0.000072139 0.000016016 2 6 -0.000033533 0.000080477 0.000041329 3 6 -0.000055114 -0.000064042 0.000048561 4 6 0.000261776 -0.000051201 -0.000026824 5 6 -0.000243517 -0.000125828 0.000040697 6 6 0.000040189 -0.000008495 -0.000006316 7 1 -0.000005325 0.000011843 -0.000002531 8 1 -0.000026934 0.000016253 -0.000055058 9 1 0.000003566 0.000006834 0.000026246 10 1 0.000013879 0.000065018 -0.000027472 11 1 -0.000016514 -0.000008810 0.000012551 12 1 0.000015733 0.000022907 -0.000028229 13 1 0.000022793 -0.000008915 0.000003168 14 1 -0.000024504 -0.000008181 -0.000042140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261776 RMS 0.000067640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219487 RMS 0.000039223 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -7.28D-07 DEPred=-1.12D-06 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-03 DXNew= 2.0182D+00 2.9693D-02 Trust test= 6.50D-01 RLast= 9.90D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00725 0.01052 0.01406 0.02057 Eigenvalues --- 0.02285 0.03309 0.04569 0.05474 0.05811 Eigenvalues --- 0.06603 0.07203 0.07778 0.09570 0.11053 Eigenvalues --- 0.12495 0.13312 0.15031 0.15772 0.16372 Eigenvalues --- 0.19565 0.21952 0.27807 0.29953 0.31144 Eigenvalues --- 0.31214 0.31313 0.31357 0.31378 0.31495 Eigenvalues --- 0.31605 0.32633 0.33590 0.41399 0.51592 Eigenvalues --- 0.73118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.90290779D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72010 0.25346 0.03257 0.00115 -0.00727 Iteration 1 RMS(Cart)= 0.00028826 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79370 -0.00005 -0.00006 -0.00003 -0.00009 2.79360 R2 2.96818 -0.00009 -0.00015 0.00001 -0.00014 2.96803 R3 2.11053 0.00006 0.00000 0.00015 0.00015 2.11067 R4 2.10759 0.00000 0.00009 -0.00008 0.00001 2.10760 R5 2.60348 -0.00010 -0.00015 -0.00012 -0.00027 2.60321 R6 2.08197 -0.00001 -0.00001 0.00000 -0.00001 2.08197 R7 2.75642 -0.00004 0.00000 -0.00004 -0.00004 2.75638 R8 2.06869 0.00004 0.00003 0.00008 0.00011 2.06879 R9 2.57205 0.00022 0.00021 0.00031 0.00052 2.57257 R10 2.06453 0.00006 0.00008 0.00005 0.00013 2.06466 R11 2.84533 -0.00010 0.00003 -0.00019 -0.00016 2.84517 R12 2.08058 0.00001 -0.00001 0.00003 0.00002 2.08059 R13 2.12031 -0.00004 -0.00004 -0.00006 -0.00009 2.12021 R14 2.11788 -0.00002 -0.00004 0.00000 -0.00004 2.11784 A1 1.73543 0.00002 -0.00011 0.00006 -0.00005 1.73538 A2 1.98636 0.00000 0.00033 -0.00022 0.00012 1.98648 A3 1.99187 -0.00001 -0.00023 0.00016 -0.00007 1.99180 A4 1.92183 0.00000 0.00017 -0.00018 -0.00001 1.92182 A5 1.92469 -0.00003 -0.00013 0.00000 -0.00012 1.92457 A6 1.89807 0.00001 -0.00003 0.00014 0.00011 1.89818 A7 1.96318 0.00000 0.00003 -0.00013 -0.00010 1.96309 A8 2.01839 0.00002 -0.00012 0.00035 0.00023 2.01862 A9 2.10014 0.00000 -0.00004 0.00019 0.00016 2.10029 A10 1.88985 0.00001 -0.00018 0.00007 -0.00011 1.88974 A11 2.18049 -0.00003 0.00015 -0.00026 -0.00011 2.18038 A12 2.07647 0.00002 -0.00015 0.00031 0.00016 2.07663 A13 1.92332 -0.00005 -0.00006 -0.00020 -0.00025 1.92306 A14 2.17345 0.00002 -0.00004 0.00006 0.00002 2.17347 A15 2.17989 0.00003 0.00006 -0.00001 0.00005 2.17995 A16 2.18861 -0.00002 -0.00006 0.00001 -0.00005 2.18856 A17 2.10375 0.00003 0.00017 -0.00010 0.00007 2.10382 A18 1.98984 -0.00001 -0.00010 0.00008 -0.00002 1.98982 A19 2.03782 0.00001 0.00002 0.00001 0.00003 2.03785 A20 1.86726 0.00000 0.00005 -0.00003 0.00002 1.86728 A21 1.89727 -0.00001 0.00012 -0.00017 -0.00005 1.89722 A22 1.87876 -0.00001 -0.00004 0.00001 -0.00003 1.87873 A23 1.89413 0.00001 -0.00015 0.00014 0.00000 1.89413 A24 1.88329 0.00000 0.00000 0.00004 0.00004 1.88333 D1 -1.14824 -0.00004 -0.00023 0.00005 -0.00019 -1.14843 D2 1.35807 -0.00002 -0.00042 0.00068 0.00026 1.35833 D3 0.89416 -0.00002 0.00003 -0.00022 -0.00019 0.89398 D4 -2.88271 0.00000 -0.00015 0.00041 0.00026 -2.88245 D5 3.08690 -0.00001 0.00008 -0.00006 0.00001 3.08691 D6 -0.68997 0.00001 -0.00010 0.00057 0.00046 -0.68951 D7 0.38601 0.00000 -0.00029 0.00015 -0.00014 0.38587 D8 -1.71879 0.00001 -0.00029 0.00016 -0.00013 -1.71892 D9 2.53487 0.00001 -0.00037 0.00021 -0.00016 2.53471 D10 -1.70453 -0.00001 -0.00068 0.00044 -0.00024 -1.70477 D11 2.47386 0.00000 -0.00068 0.00044 -0.00023 2.47363 D12 0.44433 -0.00001 -0.00076 0.00050 -0.00027 0.44407 D13 2.48398 -0.00001 -0.00066 0.00037 -0.00029 2.48369 D14 0.37918 0.00000 -0.00066 0.00038 -0.00029 0.37890 D15 -1.65034 -0.00001 -0.00075 0.00043 -0.00032 -1.65066 D16 1.45323 0.00005 0.00036 0.00017 0.00053 1.45376 D17 -1.13924 0.00003 0.00077 -0.00018 0.00059 -1.13866 D18 -1.01991 0.00002 0.00059 -0.00055 0.00004 -1.01988 D19 2.67080 0.00000 0.00099 -0.00090 0.00009 2.67089 D20 -0.76545 -0.00002 0.00008 -0.00046 -0.00038 -0.76583 D21 2.49376 0.00001 0.00042 0.00081 0.00123 2.49499 D22 1.86507 -0.00002 -0.00019 -0.00033 -0.00052 1.86456 D23 -1.15890 0.00001 0.00015 0.00094 0.00109 -1.15781 D24 0.08639 0.00000 -0.00041 0.00054 0.00013 0.08653 D25 -3.00446 0.00001 -0.00068 0.00079 0.00011 -3.00435 D26 3.10984 -0.00003 -0.00076 -0.00073 -0.00149 3.10835 D27 0.01898 -0.00003 -0.00102 -0.00048 -0.00151 0.01747 D28 0.07839 0.00000 0.00057 -0.00046 0.00011 0.07850 D29 2.17708 0.00000 0.00062 -0.00048 0.00014 2.17722 D30 -2.07209 0.00000 0.00052 -0.00035 0.00016 -2.07193 D31 -3.11103 0.00000 0.00083 -0.00070 0.00013 -3.11090 D32 -1.01235 0.00000 0.00088 -0.00072 0.00016 -1.01219 D33 1.02167 0.00000 0.00078 -0.00059 0.00019 1.02185 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.155652D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4784 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5707 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1168 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.1153 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3777 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.1017 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4586 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0947 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3611 -DE/DX = 0.0002 ! ! R10 R(4,10) 1.0925 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.5057 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.101 -DE/DX = 0.0 ! ! R13 R(6,12) 1.122 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1207 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.4328 -DE/DX = 0.0 ! ! A2 A(2,1,8) 113.8101 -DE/DX = 0.0 ! ! A3 A(2,1,9) 114.1256 -DE/DX = 0.0 ! ! A4 A(6,1,8) 110.1127 -DE/DX = 0.0 ! ! A5 A(6,1,9) 110.2768 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.7511 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4822 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.6454 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.329 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.2803 -DE/DX = 0.0 ! ! A11 A(2,3,14) 124.933 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.9728 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.1979 -DE/DX = -0.0001 ! ! A14 A(3,4,10) 124.5293 -DE/DX = 0.0 ! ! A15 A(5,4,10) 124.8988 -DE/DX = 0.0 ! ! A16 A(4,5,6) 125.3982 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.5358 -DE/DX = 0.0 ! ! A18 A(6,5,11) 114.0093 -DE/DX = 0.0 ! ! A19 A(1,6,5) 116.7587 -DE/DX = 0.0 ! ! A20 A(1,6,12) 106.9859 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.7057 -DE/DX = 0.0 ! ! A22 A(5,6,12) 107.6449 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.5256 -DE/DX = 0.0 ! ! A24 A(12,6,13) 107.9046 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -65.7895 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 77.8115 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 51.2317 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -165.1673 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 176.8664 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -39.5326 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 22.1166 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -98.4792 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 145.2375 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -97.6624 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 141.7418 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) 25.4585 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 142.3215 -DE/DX = 0.0 ! ! D14 D(9,1,6,12) 21.7257 -DE/DX = 0.0 ! ! D15 D(9,1,6,13) -94.5576 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 83.2639 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -65.2739 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -58.4368 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 153.0254 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -43.8573 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 142.8817 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 106.8609 -DE/DX = 0.0 ! ! D23 D(14,3,4,10) -66.4002 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 4.95 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -172.1432 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 178.1808 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 1.0876 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 4.4916 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 124.7375 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -118.7222 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -178.2491 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -58.0032 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) 58.5371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648905 -0.541534 -0.022909 2 6 0 -1.235434 -0.186179 0.224835 3 6 0 -0.916048 1.066752 -0.250798 4 6 0 -1.312897 2.050910 0.749979 5 6 0 -2.547113 1.751797 1.239629 6 6 0 -3.347033 0.523026 0.897092 7 1 0 -0.813925 -0.543547 1.177952 8 1 0 -2.969679 -0.401922 -1.083545 9 1 0 -2.923424 -1.572549 0.301919 10 1 0 -0.751499 2.958897 0.982260 11 1 0 -3.067665 2.452582 1.910534 12 1 0 -3.605115 0.006158 1.858948 13 1 0 -4.304314 0.845247 0.411465 14 1 0 -0.915484 1.354974 -1.306875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478362 0.000000 3 C 2.375144 1.377705 0.000000 4 C 3.017124 2.299205 1.458633 0.000000 5 C 2.619873 2.550698 2.313230 1.361071 0.000000 6 C 1.570693 2.326747 2.742805 2.548290 1.505683 7 H 2.192994 1.101732 2.155184 2.676441 2.876864 8 H 1.116842 2.183118 2.658546 3.481827 3.195967 9 H 1.115287 2.185697 3.361690 3.990490 3.474505 10 H 4.106524 3.270993 2.264448 1.092504 2.178890 11 H 3.588634 3.627907 3.349826 2.141831 1.100994 12 H 2.180755 2.884910 3.578683 3.265744 2.133115 13 H 2.202776 3.242945 3.459480 3.242961 2.143699 14 H 2.872292 2.196283 1.094701 2.207467 3.050306 6 7 8 9 10 6 C 0.000000 7 H 2.762806 0.000000 8 H 2.218298 3.127571 0.000000 9 H 2.219259 2.505247 1.814392 0.000000 10 H 3.560551 3.508462 4.525812 5.070910 0.000000 11 H 2.197338 3.820053 4.137910 4.337064 2.546110 12 H 1.122019 2.925179 3.037857 2.319776 4.198854 13 H 1.120735 3.833936 2.360452 2.786503 4.173227 14 H 3.385564 3.128748 2.712246 3.897491 2.799929 11 12 13 14 11 H 0.000000 12 H 2.505295 0.000000 13 H 2.521911 1.813328 0.000000 14 H 4.023474 4.367592 3.833626 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.455320 -0.334561 0.163792 2 6 0 0.385506 -1.134037 -0.470156 3 6 0 -0.774388 -1.145575 0.273204 4 6 0 -1.528650 0.063757 -0.036981 5 6 0 -0.697014 1.140690 -0.070367 6 6 0 0.801181 1.090415 0.070937 7 1 0 0.341031 -1.084242 -1.569863 8 1 0 1.644915 -0.601262 1.231621 9 1 0 2.424659 -0.351541 -0.387532 10 1 0 -2.617481 0.112284 -0.112182 11 1 0 -1.104405 2.159427 -0.161983 12 1 0 1.244642 1.596793 -0.826754 13 1 0 1.093246 1.679799 0.978335 14 1 0 -0.878337 -1.595398 1.265789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7271781 4.6869028 2.9187952 ********************************************************************** 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) Virtual (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 -- -1.44041 -1.15746 -1.11800 -0.86002 -0.81062 Alpha occ. eigenvalues -- -0.68661 -0.60676 -0.56221 -0.53407 -0.51940 Alpha occ. eigenvalues -- -0.49714 -0.46374 -0.44999 -0.43278 -0.36575 Alpha occ. eigenvalues -- -0.29887 Alpha virt. eigenvalues -- -0.00390 0.04496 0.13269 0.14026 0.14433 Alpha virt. eigenvalues -- 0.15828 0.16323 0.16369 0.17108 0.17164 Alpha virt. eigenvalues -- 0.17609 0.18159 0.19889 0.20405 0.20743 Alpha virt. eigenvalues -- 0.21686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.106598 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174357 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.193547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111710 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157561 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137824 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905699 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.911548 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862464 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874508 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907699 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912098 0.000000 14 H 0.000000 0.862754 Mulliken charges: 1 1 C -0.106598 2 C -0.174357 3 C -0.193547 4 C -0.111710 5 C -0.157561 6 C -0.137824 7 H 0.118367 8 H 0.094301 9 H 0.088452 10 H 0.137536 11 H 0.125492 12 H 0.092301 13 H 0.087902 14 H 0.137246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076155 2 C -0.055990 3 C -0.056301 4 C 0.025826 5 C -0.032068 6 C 0.042379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4212 Y= 1.4413 Z= 0.2701 Tot= 1.5257 N-N= 1.328928524882D+02 E-N=-2.238194998126D+02 KE=-2.009436445057D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RAM1|ZDO|C6H8|SHP13|16-Oct-2015|0| |# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requi red||0,1|C,-2.6489047959,-0.5415344209,-0.0229089941|C,-1.2354344433,- 0.1861793462,0.2248349584|C,-0.9160484737,1.0667517884,-0.2507980845|C ,-1.3128967427,2.0509096601,0.7499790824|C,-2.5471131917,1.7517972818, 1.2396288723|C,-3.3470334745,0.5230262636,0.8970920922|H,-0.8139254602 ,-0.5435467542,1.1779522581|H,-2.9696786629,-0.4019217252,-1.083544777 6|H,-2.9234238971,-1.5725489847,0.3019190019|H,-0.7514985431,2.9588973 128,0.982260091|H,-3.0676651544,2.4525819321,1.9105337042|H,-3.6051153 143,0.0061583346,1.8589482249|H,-4.3043143399,0.845247036,0.4114645557 |H,-0.9154836863,1.3549741018,-1.3068749849||Version=EM64W-G09RevD.01| State=1-A|HF=0.1321003|RMSD=5.492e-009|RMSF=6.764e-005|Dipole=-0.55691 94,0.1184906,0.190025|PG=C01 [X(C6H8)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:49:28 2015.