Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12272. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_cyclohexadienePM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=3900000,71=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=3900000,71=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 -1.57846 0.20136 -0.0387 C -1.57843 -1.26036 -0.03866 C -2.62549 -1.95059 -0.51391 C -4.07953 -1.30097 -0.03873 C -4.07957 0.24186 -0.03865 C -2.6256 0.89155 0.43644 H -0.6952 0.69386 -0.43955 H -0.69516 -1.75283 0.3622 H -2.64091 -3.03926 -0.521 H -4.64518 -1.66526 -0.92266 H -4.64537 0.60623 -0.92244 H -2.64114 1.98021 0.44335 H -4.64511 0.60611 0.84537 H -4.64519 -1.66533 0.84516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3411 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.6619 estimate D2E/DX2 ! ! R7 R(3,9) 1.0888 estimate D2E/DX2 ! ! R8 R(4,5) 1.5428 estimate D2E/DX2 ! ! R9 R(4,10) 1.1109 estimate D2E/DX2 ! ! R10 R(4,14) 1.1109 estimate D2E/DX2 ! ! R11 R(5,6) 1.6619 estimate D2E/DX2 ! ! R12 R(5,11) 1.1109 estimate D2E/DX2 ! ! R13 R(5,13) 1.1109 estimate D2E/DX2 ! ! R14 R(6,12) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9735 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9191 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.1074 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9736 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9191 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1073 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.3691 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.8682 estimate D2E/DX2 ! ! A9 A(4,3,9) 112.3527 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.0117 estimate D2E/DX2 ! ! A11 A(3,4,10) 95.1525 estimate D2E/DX2 ! ! A12 A(3,4,14) 123.011 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.1461 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.1444 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.4432 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.0128 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.1461 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.1446 estimate D2E/DX2 ! ! A19 A(6,5,11) 123.0131 estimate D2E/DX2 ! ! A20 A(6,5,13) 95.1481 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.4425 estimate D2E/DX2 ! ! A22 A(1,6,5) 112.3735 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.868 estimate D2E/DX2 ! ! A24 A(5,6,12) 112.3474 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 48.82 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -131.1829 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -131.1774 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 48.8197 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -42.2586 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9943 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 137.7387 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -42.2665 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9944 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 137.7365 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0026 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 38.7895 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 152.1226 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -95.7037 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.3472 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -66.0141 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 46.1596 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -36.1897 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 104.5302 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -140.7054 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -140.7109 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.009 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 114.7734 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 104.524 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -114.7561 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0083 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 38.7829 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -179.3551 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -95.7173 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 46.1447 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 152.1124 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -66.0256 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 -1.578458 0.201356 -0.038698 2 6 0 -1.578428 -1.260360 -0.038664 3 6 0 -2.625488 -1.950595 -0.513914 4 6 0 -4.079533 -1.300966 -0.038734 5 6 0 -4.079566 0.241856 -0.038650 6 6 0 -2.625605 0.891548 0.436436 7 1 0 -0.695203 0.693863 -0.439549 8 1 0 -0.695159 -1.752830 0.362204 9 1 0 -2.640907 -3.039256 -0.520996 10 1 0 -4.645183 -1.665265 -0.922656 11 1 0 -4.645370 0.606227 -0.922442 12 1 0 -2.641144 1.980209 0.443350 13 1 0 -4.645113 0.606105 0.845368 14 1 0 -4.645192 -1.665331 0.845161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.661944 0.000000 5 C 2.501436 2.917592 2.673398 1.542822 0.000000 6 C 1.341131 2.439878 2.996821 2.673351 1.661869 7 H 1.087835 2.181693 3.274857 3.948884 3.437869 8 H 2.181693 1.087836 2.129052 3.437865 3.948882 9 H 3.444267 2.127435 1.088793 2.307352 3.614982 10 H 3.697358 3.217200 2.080300 1.110852 2.176810 11 H 3.217277 3.697478 3.283924 2.176809 1.110850 12 H 2.127437 3.444268 4.045715 3.614896 2.307217 13 H 3.217105 3.697264 3.530332 2.176795 1.110859 14 H 3.697375 3.217171 2.451053 1.110857 2.176791 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.274884 2.574707 0.000000 9 H 4.045754 4.210532 2.494167 0.000000 10 H 3.530314 4.626145 4.154663 2.462987 0.000000 11 H 2.451001 3.980538 4.776990 4.179543 2.271492 12 H 1.088794 2.494170 4.210584 5.111261 4.378541 13 H 2.080172 4.154576 4.626030 4.378635 2.878373 14 H 3.283811 4.776891 3.980410 2.787689 1.767817 11 12 13 14 11 H 0.000000 12 H 2.787496 0.000000 13 H 1.767810 2.462858 0.000000 14 H 2.878263 4.179428 2.271436 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 1.250979 0.725899 -0.128074 2 6 0 1.258273 -0.713171 0.128122 3 6 0 0.215079 -1.481287 -0.218817 4 6 0 -1.242599 -0.765788 0.135154 5 6 0 -1.250298 0.753153 -0.135140 6 6 0 0.199993 1.483379 0.218746 7 1 0 2.132133 1.144990 -0.609027 8 1 0 2.143620 -1.123305 0.609097 9 1 0 0.205077 -2.554406 -0.035004 10 1 0 -1.805644 -1.282204 -0.671250 11 1 0 -1.817119 0.954144 -1.069113 12 1 0 0.179038 2.556312 0.034767 13 1 0 -1.818436 1.263826 0.671360 14 1 0 -1.807227 -0.972466 1.069221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8379207 4.7748510 2.5464097 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 131.2336071574 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(RPM6) = 0.126501492300 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0065 ********************************************************************** 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 -- -1.04831 -0.94106 -0.93161 -0.76996 -0.75352 Alpha occ. eigenvalues -- -0.61631 -0.61570 -0.54959 -0.52463 -0.51155 Alpha occ. eigenvalues -- -0.47737 -0.44061 -0.43816 -0.42446 -0.35693 Alpha occ. eigenvalues -- -0.32954 Alpha virt. eigenvalues -- 0.01372 0.05088 0.12670 0.13705 0.16201 Alpha virt. eigenvalues -- 0.17190 0.20072 0.21111 0.21909 0.22079 Alpha virt. eigenvalues -- 0.22407 0.22961 0.23056 0.23525 0.23564 Alpha virt. eigenvalues -- 0.23686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148559 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143020 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254279 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254313 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143022 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 0.856249 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856252 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874225 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856156 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867487 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 0.874218 0.000000 14 H 0.000000 0.856163 Mulliken charges: 1 1 C -0.148559 2 C -0.148573 3 C -0.143020 4 C -0.254279 5 C -0.254313 6 C -0.143022 7 H 0.143751 8 H 0.143748 9 H 0.132514 10 H 0.125775 11 H 0.143844 12 H 0.132513 13 H 0.125782 14 H 0.143837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004808 2 C -0.004824 3 C -0.010506 4 C 0.015333 5 C 0.015314 6 C -0.010509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5049 Y= -0.0026 Z= 0.0001 Tot= 0.5049 N-N= 1.312336071574D+02 E-N=-2.232938717163D+02 KE=-1.946177923259D+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 0.001355745 0.002262073 0.019099819 2 6 0.001366954 -0.002260220 -0.019099617 3 6 -0.052120907 0.011568552 0.088263779 4 6 0.032921851 -0.003109164 -0.063001259 5 6 0.032913135 0.003103065 0.063003248 6 6 -0.052102303 -0.011568503 -0.088267233 7 1 0.007485556 -0.001074252 0.011656671 8 1 0.007486162 0.001074953 -0.011655359 9 1 -0.003084446 0.005627810 -0.012103354 10 1 -0.011230252 0.003526136 0.002730726 11 1 0.024661638 0.007043129 0.003702907 12 1 -0.003076509 -0.005622117 0.012108341 13 1 -0.011239373 -0.003528014 -0.002729485 14 1 0.024662749 -0.007043450 -0.003709185 ------------------------------------------------------------------- Cartesian Forces: Max 0.088267233 RMS 0.028679615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060265818 RMS 0.013397834 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 --- 0.00371 0.01032 0.01709 0.02130 0.02355 Eigenvalues --- 0.02430 0.02816 0.03285 0.03690 0.05559 Eigenvalues --- 0.05637 0.08415 0.09059 0.10290 0.11391 Eigenvalues --- 0.12434 0.13273 0.16000 0.16000 0.17767 Eigenvalues --- 0.18109 0.19901 0.20177 0.22074 0.27740 Eigenvalues --- 0.32509 0.32509 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35801 0.54627 Eigenvalues --- 0.54838 RFO step: Lambda=-6.77925891D-02 EMin= 3.70795557D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.04735426 RMS(Int)= 0.00233792 Iteration 2 RMS(Cart)= 0.00268717 RMS(Int)= 0.00111963 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00111963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00127 0.00000 -0.00007 0.00000 2.76225 R2 2.53437 -0.00398 0.00000 -0.00349 -0.00335 2.53102 R3 2.05571 0.00130 0.00000 0.00219 0.00219 2.05790 R4 2.53436 -0.00398 0.00000 -0.00349 -0.00334 2.53102 R5 2.05571 0.00130 0.00000 0.00219 0.00219 2.05790 R6 3.14062 -0.06027 0.00000 -0.16140 -0.16152 2.97910 R7 2.05752 -0.00550 0.00000 -0.00934 -0.00934 2.04818 R8 2.91551 -0.01066 0.00000 -0.01886 -0.01895 2.89656 R9 2.09921 0.00239 0.00000 0.00430 0.00430 2.10351 R10 2.09921 -0.01320 0.00000 -0.02378 -0.02378 2.07543 R11 3.14048 -0.06024 0.00000 -0.16132 -0.16144 2.97904 R12 2.09920 -0.01320 0.00000 -0.02378 -0.02378 2.07543 R13 2.09922 0.00239 0.00000 0.00431 0.00431 2.10353 R14 2.05752 -0.00550 0.00000 -0.00933 -0.00933 2.04819 A1 2.11139 -0.00992 0.00000 -0.01436 -0.01509 2.09630 A2 2.04062 0.00305 0.00000 0.00123 0.00158 2.04220 A3 2.13118 0.00688 0.00000 0.01313 0.01349 2.14467 A4 2.11139 -0.00992 0.00000 -0.01436 -0.01509 2.09630 A5 2.04062 0.00305 0.00000 0.00123 0.00158 2.04220 A6 2.13117 0.00688 0.00000 0.01313 0.01350 2.14467 A7 1.96121 0.01227 0.00000 0.05144 0.04938 2.01059 A8 2.12700 0.00410 0.00000 0.02677 0.02434 2.15134 A9 1.96092 -0.00526 0.00000 0.00067 -0.00200 1.95893 A10 1.97243 0.00609 0.00000 0.02765 0.02539 1.99781 A11 1.66072 0.00972 0.00000 0.05717 0.05709 1.71781 A12 2.14695 -0.02081 0.00000 -0.09657 -0.09536 2.05159 A13 1.90496 -0.00140 0.00000 0.00326 0.00193 1.90689 A14 1.90493 0.00727 0.00000 0.01572 0.01491 1.91984 A15 1.84033 0.00037 0.00000 0.00649 0.00773 1.84806 A16 1.97245 0.00609 0.00000 0.02764 0.02537 1.99782 A17 1.90496 0.00727 0.00000 0.01571 0.01490 1.91986 A18 1.90493 -0.00140 0.00000 0.00326 0.00193 1.90686 A19 2.14698 -0.02081 0.00000 -0.09656 -0.09535 2.05163 A20 1.66065 0.00972 0.00000 0.05721 0.05713 1.71777 A21 1.84032 0.00037 0.00000 0.00649 0.00773 1.84805 A22 1.96129 0.01226 0.00000 0.05141 0.04935 2.01064 A23 2.12700 0.00409 0.00000 0.02676 0.02433 2.15133 A24 1.96083 -0.00525 0.00000 0.00070 -0.00196 1.95887 D1 0.85207 -0.01438 0.00000 -0.10042 -0.09930 0.75277 D2 -2.28957 -0.01332 0.00000 -0.09453 -0.09364 -2.38321 D3 -2.28948 -0.01332 0.00000 -0.09455 -0.09365 -2.38312 D4 0.85206 -0.01226 0.00000 -0.08866 -0.08799 0.76408 D5 -0.73755 0.00740 0.00000 0.07449 0.07618 -0.66137 D6 -3.14149 -0.00560 0.00000 -0.03224 -0.03282 3.10887 D7 2.40399 0.00628 0.00000 0.06831 0.07019 2.47418 D8 0.00005 -0.00672 0.00000 -0.03842 -0.03881 -0.03876 D9 -0.73769 0.00740 0.00000 0.07449 0.07618 -0.66151 D10 3.14150 -0.00560 0.00000 -0.03222 -0.03280 3.10870 D11 2.40395 0.00628 0.00000 0.06830 0.07018 2.47413 D12 -0.00004 -0.00671 0.00000 -0.03841 -0.03880 -0.03885 D13 0.67700 -0.01451 0.00000 -0.10081 -0.10123 0.57577 D14 2.65504 -0.00950 0.00000 -0.06070 -0.05991 2.59513 D15 -1.67035 -0.00940 0.00000 -0.04537 -0.04700 -1.71734 D16 -3.13020 0.00041 0.00000 0.00423 0.00437 -3.12583 D17 -1.15216 0.00542 0.00000 0.04435 0.04569 -1.10647 D18 0.80564 0.00553 0.00000 0.05968 0.05860 0.86424 D19 -0.63163 0.01873 0.00000 0.11439 0.11443 -0.51720 D20 1.82440 0.00149 0.00000 0.01402 0.01357 1.83797 D21 -2.45577 0.00511 0.00000 0.03202 0.03214 -2.42363 D22 -2.45587 0.00512 0.00000 0.03206 0.03217 -2.42370 D23 0.00016 -0.01212 0.00000 -0.06831 -0.06869 -0.06854 D24 2.00317 -0.00850 0.00000 -0.05031 -0.05013 1.95305 D25 1.82429 0.00149 0.00000 0.01404 0.01359 1.83788 D26 -2.00287 -0.01575 0.00000 -0.08633 -0.08728 -2.09015 D27 0.00015 -0.01213 0.00000 -0.06833 -0.06871 -0.06856 D28 0.67689 -0.01452 0.00000 -0.10082 -0.10124 0.57565 D29 -3.13034 0.00041 0.00000 0.00422 0.00436 -3.12598 D30 -1.67058 -0.00940 0.00000 -0.04534 -0.04697 -1.71756 D31 0.80538 0.00553 0.00000 0.05970 0.05863 0.86401 D32 2.65486 -0.00950 0.00000 -0.06071 -0.05991 2.59495 D33 -1.15236 0.00542 0.00000 0.04434 0.04569 -1.10667 Item Value Threshold Converged? Maximum Force 0.060266 0.000450 NO RMS Force 0.013398 0.000300 NO Maximum Displacement 0.142637 0.001800 NO RMS Displacement 0.048332 0.001200 NO Predicted change in Energy=-3.880731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587181 0.201322 -0.046314 2 6 0 -1.587154 -1.260316 -0.031050 3 6 0 -2.664655 -1.936634 -0.449934 4 6 0 -4.051867 -1.295578 -0.062689 5 6 0 -4.051910 0.236464 -0.014694 6 6 0 -2.664748 0.877599 0.372468 7 1 0 -0.686915 0.692089 -0.413165 8 1 0 -0.686873 -1.751050 0.335812 9 1 0 -2.709354 -3.018882 -0.488364 10 1 0 -4.640286 -1.635266 -0.944411 11 1 0 -4.569900 0.639844 -0.895127 12 1 0 -2.709536 1.959853 0.410741 13 1 0 -4.640257 0.576087 0.867115 14 1 0 -4.569712 -1.698967 0.817830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461718 0.000000 3 C 2.427903 1.339358 0.000000 4 C 2.883687 2.465168 1.576473 0.000000 5 C 2.465182 2.883685 2.614625 1.532793 0.000000 6 C 1.339358 2.427903 2.931937 2.614605 1.576441 7 H 1.088995 2.183650 3.289832 3.923844 3.419000 8 H 2.183651 1.088996 2.136226 3.418982 3.923842 9 H 3.438661 2.135655 1.083852 2.225605 3.553040 10 H 3.674382 3.208805 2.058749 1.113130 2.171159 11 H 3.131996 3.640606 3.235181 2.169601 1.098268 12 H 2.135653 3.438664 3.990663 3.553001 2.225540 13 H 3.208749 3.674304 3.457078 2.171144 1.113141 14 H 3.640512 3.131878 2.300642 1.098271 2.169587 6 7 8 9 10 6 C 0.000000 7 H 2.136224 0.000000 8 H 3.289852 2.555366 0.000000 9 H 3.990687 4.226964 2.525290 0.000000 10 H 3.457081 4.618219 4.157144 2.418858 0.000000 11 H 2.300637 3.913130 4.723291 4.124726 2.276732 12 H 1.083856 2.525281 4.227006 5.059268 4.299896 13 H 2.058694 4.157100 4.618126 4.299943 2.858620 14 H 3.235108 4.723199 3.912990 2.628545 1.764803 11 12 13 14 11 H 0.000000 12 H 2.628434 0.000000 13 H 1.764798 2.418836 0.000000 14 H 2.899010 4.124674 2.276681 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 -0.719733 1.251055 -0.121617 2 6 0 0.721598 1.249969 0.121658 3 6 0 1.454190 0.171905 -0.186506 4 6 0 0.759467 -1.214773 0.095899 5 6 0 -0.761281 -1.213642 -0.095883 6 6 0 -1.453930 0.174052 0.186442 7 1 0 -1.146514 2.151652 -0.560585 8 1 0 1.149732 2.149918 0.560640 9 1 0 2.529131 0.126376 -0.055499 10 1 0 1.232193 -1.803553 -0.721980 11 1 0 -1.022657 -1.731427 -1.028500 12 1 0 -2.528922 0.130093 0.055279 13 1 0 -1.234865 -1.801629 0.722087 14 1 0 1.020039 -1.732824 1.028597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0174975 4.9049000 2.6140757 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 132.3412521644 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709155 -0.002929 -0.002943 -0.705040 Ang= -89.67 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(RPM6) = 0.860945065212E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0044 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 0.006831456 0.002285600 0.016648795 2 6 0.006840072 -0.002285518 -0.016649473 3 6 -0.033720300 0.005038597 0.068888810 4 6 0.018856543 -0.005326248 -0.052866262 5 6 0.018847283 0.005321419 0.052868718 6 6 -0.033709564 -0.005035822 -0.068890190 7 1 0.004979784 -0.000743171 0.011470266 8 1 0.004979802 0.000743654 -0.011469763 9 1 0.001060822 0.000769246 -0.009675461 10 1 -0.011633323 0.003548217 0.002180630 11 1 0.013619063 0.006134455 -0.001640092 12 1 0.001064745 -0.000766804 0.009679107 13 1 -0.011635515 -0.003549270 -0.002181608 14 1 0.013619133 -0.006134355 0.001636523 ------------------------------------------------------------------- Cartesian Forces: Max 0.068890190 RMS 0.021872438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029547356 RMS 0.008258987 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.04D-02 DEPred=-3.88D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 5.0454D-01 1.4305D+00 Trust test= 1.04D+00 RLast= 4.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00999 0.01607 0.02056 0.02109 Eigenvalues --- 0.02367 0.02523 0.03376 0.03389 0.05375 Eigenvalues --- 0.05527 0.08455 0.09448 0.10251 0.11948 Eigenvalues --- 0.13441 0.13599 0.15999 0.16000 0.16700 Eigenvalues --- 0.18840 0.20182 0.21370 0.22078 0.28485 Eigenvalues --- 0.32441 0.32510 0.32510 0.33369 0.34952 Eigenvalues --- 0.35051 0.35064 0.35263 0.36114 0.54426 Eigenvalues --- 0.55651 RFO step: Lambda=-1.46765658D-02 EMin= 3.31316987D-03 Quartic linear search produced a step of 1.26794. Iteration 1 RMS(Cart)= 0.06794070 RMS(Int)= 0.01579727 Iteration 2 RMS(Cart)= 0.01336616 RMS(Int)= 0.00751370 Iteration 3 RMS(Cart)= 0.00024314 RMS(Int)= 0.00751131 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00751131 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00751131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76225 0.00333 0.00000 0.01601 0.01523 2.77748 R2 2.53102 0.00223 -0.00425 0.01793 0.01452 2.54554 R3 2.05790 -0.00008 0.00278 -0.00463 -0.00185 2.05605 R4 2.53102 0.00223 -0.00424 0.01792 0.01452 2.54554 R5 2.05790 -0.00008 0.00278 -0.00463 -0.00185 2.05606 R6 2.97910 -0.02955 -0.20479 0.04511 -0.16024 2.81886 R7 2.04818 -0.00047 -0.01184 0.01493 0.00309 2.05128 R8 2.89656 0.00080 -0.02403 0.04608 0.02239 2.91895 R9 2.10351 0.00334 0.00546 0.01271 0.01817 2.12168 R10 2.07543 -0.00286 -0.03015 0.02772 -0.00243 2.07300 R11 2.97904 -0.02953 -0.20469 0.04510 -0.16014 2.81890 R12 2.07543 -0.00286 -0.03015 0.02772 -0.00243 2.07299 R13 2.10353 0.00334 0.00547 0.01269 0.01816 2.12169 R14 2.04819 -0.00047 -0.01183 0.01492 0.00309 2.05128 A1 2.09630 -0.00608 -0.01913 0.01396 -0.01324 2.08306 A2 2.04220 0.00208 0.00200 -0.00508 0.00057 2.04277 A3 2.14467 0.00399 0.01711 -0.00896 0.01238 2.15704 A4 2.09630 -0.00608 -0.01913 0.01395 -0.01325 2.08305 A5 2.04220 0.00208 0.00200 -0.00507 0.00058 2.04278 A6 2.14467 0.00399 0.01711 -0.00896 0.01238 2.15705 A7 2.01059 0.01035 0.06261 0.05971 0.10748 2.11806 A8 2.15134 -0.00102 0.03086 -0.03199 -0.01913 2.13221 A9 1.95893 -0.00172 -0.00253 0.04215 0.02645 1.98537 A10 1.99781 0.00205 0.03219 -0.00234 0.01653 2.01434 A11 1.71781 0.00996 0.07239 0.08610 0.15850 1.87631 A12 2.05159 -0.01319 -0.12091 -0.02750 -0.14172 1.90987 A13 1.90689 -0.00213 0.00245 -0.01610 -0.02002 1.88687 A14 1.91984 0.00445 0.01890 -0.01166 0.00372 1.92356 A15 1.84806 -0.00031 0.00980 -0.01988 -0.00353 1.84453 A16 1.99782 0.00205 0.03217 -0.00234 0.01651 2.01433 A17 1.91986 0.00445 0.01889 -0.01164 0.00372 1.92358 A18 1.90686 -0.00213 0.00244 -0.01608 -0.02001 1.88685 A19 2.05163 -0.01319 -0.12090 -0.02750 -0.14172 1.90991 A20 1.71777 0.00996 0.07243 0.08606 0.15851 1.87628 A21 1.84805 -0.00031 0.00980 -0.01988 -0.00352 1.84452 A22 2.01064 0.01034 0.06258 0.05969 0.10743 2.11807 A23 2.15133 -0.00102 0.03085 -0.03197 -0.01913 2.13219 A24 1.95887 -0.00172 -0.00249 0.04215 0.02650 1.98537 D1 0.75277 -0.01322 -0.12590 -0.15319 -0.26583 0.48694 D2 -2.38321 -0.01200 -0.11872 -0.13802 -0.24592 -2.62913 D3 -2.38312 -0.01200 -0.11874 -0.13804 -0.24595 -2.62908 D4 0.76408 -0.01078 -0.11156 -0.12288 -0.22604 0.53804 D5 -0.66137 0.00780 0.09660 0.11758 0.22333 -0.43803 D6 3.10887 -0.00511 -0.04162 -0.02089 -0.05845 3.05042 D7 2.47418 0.00650 0.08900 0.10154 0.20203 2.67622 D8 -0.03876 -0.00641 -0.04921 -0.03694 -0.07976 -0.11852 D9 -0.66151 0.00781 0.09660 0.11763 0.22338 -0.43813 D10 3.10870 -0.00511 -0.04159 -0.02086 -0.05841 3.05029 D11 2.47413 0.00650 0.08898 0.10156 0.20204 2.67617 D12 -0.03885 -0.00641 -0.04920 -0.03693 -0.07974 -0.11859 D13 0.57577 -0.01167 -0.12836 -0.10513 -0.23845 0.33732 D14 2.59513 -0.00763 -0.07596 -0.07515 -0.15102 2.44411 D15 -1.71734 -0.00676 -0.05959 -0.05517 -0.12650 -1.84384 D16 -3.12583 -0.00051 0.00554 -0.00965 0.00177 -3.12406 D17 -1.10647 0.00353 0.05794 0.02032 0.08920 -1.01728 D18 0.86424 0.00440 0.07431 0.04031 0.11372 0.97796 D19 -0.51720 0.01522 0.14510 0.11311 0.25308 -0.26412 D20 1.83797 0.00236 0.01721 0.05885 0.07204 1.91001 D21 -2.42363 0.00328 0.04075 0.01912 0.05853 -2.36510 D22 -2.42370 0.00328 0.04079 0.01909 0.05854 -2.36516 D23 -0.06854 -0.00958 -0.08710 -0.03516 -0.12250 -0.19104 D24 1.95305 -0.00866 -0.06356 -0.07489 -0.13601 1.81704 D25 1.83788 0.00236 0.01723 0.05886 0.07207 1.90994 D26 -2.09015 -0.01050 -0.11066 0.00460 -0.10897 -2.19912 D27 -0.06856 -0.00958 -0.08712 -0.03513 -0.12248 -0.19104 D28 0.57565 -0.01167 -0.12837 -0.10509 -0.23842 0.33723 D29 -3.12598 -0.00051 0.00553 -0.00963 0.00179 -3.12419 D30 -1.71756 -0.00676 -0.05956 -0.05514 -0.12644 -1.84400 D31 0.86401 0.00440 0.07434 0.04033 0.11377 0.97777 D32 2.59495 -0.00763 -0.07597 -0.07511 -0.15098 2.44397 D33 -1.10667 0.00353 0.05793 0.02035 0.08922 -1.01745 Item Value Threshold Converged? Maximum Force 0.029547 0.000450 NO RMS Force 0.008259 0.000300 NO Maximum Displacement 0.236386 0.001800 NO RMS Displacement 0.074979 0.001200 NO Predicted change in Energy=-4.386677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569030 0.205394 -0.037071 2 6 0 -1.568994 -1.264381 -0.040309 3 6 0 -2.708482 -1.924028 -0.324844 4 6 0 -4.044104 -1.299570 -0.098427 5 6 0 -4.044161 0.240445 0.021041 6 6 0 -2.708554 0.865000 0.247407 7 1 0 -0.634831 0.700648 -0.293546 8 1 0 -0.634773 -1.759596 0.216161 9 1 0 -2.741839 -3.004659 -0.421846 10 1 0 -4.700325 -1.582452 -0.964396 11 1 0 -4.511572 0.689254 -0.864094 12 1 0 -2.741967 1.945645 0.344287 13 1 0 -4.700328 0.523256 0.887083 14 1 0 -4.511390 -1.748392 0.786771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469779 0.000000 3 C 2.432201 1.347044 0.000000 4 C 2.897357 2.476042 1.491676 0.000000 5 C 2.476061 2.897364 2.566831 1.544642 0.000000 6 C 1.347042 2.432209 2.847130 2.566839 1.491696 7 H 1.088017 2.190462 3.345135 3.957535 3.454602 8 H 2.190468 1.088018 2.149416 3.454580 3.957544 9 H 3.439182 2.133003 1.085488 2.169751 3.524612 10 H 3.723082 3.280297 2.119704 1.122743 2.173613 11 H 3.094615 3.626855 3.220430 2.181787 1.096981 12 H 2.133000 3.439193 3.927241 3.524624 2.169770 13 H 3.280264 3.723031 3.380151 2.173605 1.122750 14 H 3.626773 3.094515 2.125327 1.096983 2.181770 6 7 8 9 10 6 C 0.000000 7 H 2.149411 0.000000 8 H 3.345152 2.512488 0.000000 9 H 3.927247 4.264415 2.529221 0.000000 10 H 3.380184 4.710714 4.237194 2.480464 0.000000 11 H 2.125370 3.918517 4.710986 4.119773 2.281740 12 H 1.085493 2.529204 4.264445 5.009238 4.242085 13 H 2.119703 4.237171 4.710657 4.242070 2.803923 14 H 3.220396 4.710901 3.918403 2.484003 1.769129 11 12 13 14 11 H 0.000000 12 H 2.483990 0.000000 13 H 1.769126 2.480523 0.000000 14 H 2.944057 4.119776 2.281698 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 1.272733 0.729665 -0.087543 2 6 0 1.272742 -0.729645 0.087568 3 6 0 0.133242 -1.418920 -0.114837 4 6 0 -1.202369 -0.771581 0.034136 5 6 0 -1.202397 0.771553 -0.034125 6 6 0 0.133221 1.418934 0.114799 7 1 0 2.206942 1.190125 -0.402206 8 1 0 2.206952 -1.190101 0.402232 9 1 0 0.099865 -2.503336 -0.080011 10 1 0 -1.858593 -1.157427 -0.791118 11 1 0 -1.669798 1.109663 -0.967178 12 1 0 0.099827 2.503350 0.079851 13 1 0 -1.858562 1.157362 0.791202 14 1 0 -1.669666 -1.109679 0.967246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0503195 5.0360109 2.6265897 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 132.8397486462 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707357 -0.004730 -0.004727 0.706825 Ang= -89.96 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(RPM6) = 0.469356306040E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0024 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 -0.003290426 -0.002588237 0.011232353 2 6 -0.003288538 0.002588090 -0.011232934 3 6 0.009392925 -0.004246362 0.029500444 4 6 -0.008297196 0.007892501 -0.027233645 5 6 -0.008286404 -0.007886031 0.027240291 6 6 0.009380993 0.004242797 -0.029506624 7 1 0.000700877 -0.000138207 0.008956802 8 1 0.000700234 0.000138729 -0.008956901 9 1 0.001931480 -0.001890248 -0.004032922 10 1 -0.000346355 0.001488676 0.004477288 11 1 -0.000089741 0.002473928 -0.005164198 12 1 0.001930270 0.001887487 0.004035037 13 1 -0.000345728 -0.001488323 -0.004479512 14 1 -0.000092391 -0.002474801 0.005164520 ------------------------------------------------------------------- Cartesian Forces: Max 0.029506624 RMS 0.010124524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008638814 RMS 0.003380491 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= -3.92D-02 DEPred=-4.39D-02 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-01 DXNew= 8.4853D-01 2.9839D+00 Trust test= 8.93D-01 RLast= 9.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00929 0.01413 0.01573 0.01919 Eigenvalues --- 0.02264 0.02378 0.03448 0.03585 0.05264 Eigenvalues --- 0.05603 0.09119 0.09714 0.10060 0.12355 Eigenvalues --- 0.15029 0.15159 0.15996 0.16006 0.18947 Eigenvalues --- 0.20138 0.20570 0.22028 0.23897 0.28725 Eigenvalues --- 0.32510 0.32510 0.32666 0.33828 0.34952 Eigenvalues --- 0.35050 0.35064 0.35762 0.36197 0.54140 Eigenvalues --- 0.56380 RFO step: Lambda=-1.14148160D-02 EMin= 2.76970476D-03 Quartic linear search produced a step of 0.35535. Iteration 1 RMS(Cart)= 0.05667626 RMS(Int)= 0.00887282 Iteration 2 RMS(Cart)= 0.00787893 RMS(Int)= 0.00477055 Iteration 3 RMS(Cart)= 0.00007546 RMS(Int)= 0.00477015 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00477015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77748 -0.00258 0.00541 -0.01196 -0.00833 2.76915 R2 2.54554 -0.00514 0.00516 -0.01441 -0.00982 2.53572 R3 2.05605 -0.00157 -0.00066 -0.00496 -0.00561 2.05044 R4 2.54554 -0.00515 0.00516 -0.01442 -0.00983 2.53572 R5 2.05606 -0.00157 -0.00066 -0.00496 -0.00562 2.05044 R6 2.81886 0.00864 -0.05694 0.09422 0.03778 2.85664 R7 2.05128 0.00218 0.00110 0.00653 0.00763 2.05890 R8 2.91895 -0.00041 0.00796 -0.01042 -0.00078 2.91817 R9 2.12168 -0.00363 0.00646 -0.01882 -0.01237 2.10931 R10 2.07300 0.00522 -0.00086 0.01975 0.01888 2.09188 R11 2.81890 0.00862 -0.05691 0.09409 0.03770 2.85659 R12 2.07299 0.00522 -0.00086 0.01974 0.01887 2.09187 R13 2.12169 -0.00363 0.00645 -0.01883 -0.01238 2.10931 R14 2.05128 0.00218 0.00110 0.00652 0.00762 2.05890 A1 2.08306 0.00190 -0.00470 0.03185 0.01956 2.10263 A2 2.04277 -0.00034 0.00020 -0.00969 -0.00592 2.03686 A3 2.15704 -0.00157 0.00440 -0.02216 -0.01380 2.14325 A4 2.08305 0.00190 -0.00471 0.03185 0.01956 2.10261 A5 2.04278 -0.00034 0.00021 -0.00969 -0.00591 2.03687 A6 2.15705 -0.00157 0.00440 -0.02216 -0.01379 2.14326 A7 2.11806 0.00181 0.03819 0.00842 0.03245 2.15051 A8 2.13221 -0.00233 -0.00680 0.00318 -0.01425 2.11796 A9 1.98537 0.00227 0.00940 0.02387 0.02390 2.00928 A10 2.01434 -0.00169 0.00587 -0.00387 -0.00287 2.01147 A11 1.87631 0.00323 0.05632 -0.00197 0.05374 1.93006 A12 1.90987 -0.00156 -0.05036 0.00854 -0.03965 1.87022 A13 1.88687 0.00053 -0.00712 0.01701 0.00787 1.89474 A14 1.92356 0.00004 0.00132 -0.01857 -0.01886 1.90470 A15 1.84453 -0.00031 -0.00125 -0.00024 0.00075 1.84528 A16 2.01433 -0.00169 0.00587 -0.00385 -0.00286 2.01147 A17 1.92358 0.00004 0.00132 -0.01857 -0.01887 1.90472 A18 1.88685 0.00053 -0.00711 0.01702 0.00788 1.89473 A19 1.90991 -0.00156 -0.05036 0.00852 -0.03968 1.87023 A20 1.87628 0.00323 0.05633 -0.00197 0.05375 1.93004 A21 1.84452 -0.00031 -0.00125 -0.00023 0.00076 1.84528 A22 2.11807 0.00181 0.03817 0.00845 0.03246 2.15053 A23 2.13219 -0.00232 -0.00680 0.00319 -0.01424 2.11795 A24 1.98537 0.00227 0.00942 0.02384 0.02389 2.00926 D1 0.48694 -0.00661 -0.09446 -0.15107 -0.23783 0.24911 D2 -2.62913 -0.00601 -0.08739 -0.15077 -0.23190 -2.86102 D3 -2.62908 -0.00601 -0.08740 -0.15079 -0.23192 -2.86100 D4 0.53804 -0.00541 -0.08032 -0.15049 -0.22599 0.31205 D5 -0.43803 0.00617 0.07936 0.12542 0.20814 -0.22989 D6 3.05042 -0.00046 -0.02077 -0.00453 -0.02130 3.02911 D7 2.67622 0.00555 0.07179 0.12539 0.20203 2.87825 D8 -0.11852 -0.00108 -0.02834 -0.00456 -0.02742 -0.14594 D9 -0.43813 0.00617 0.07938 0.12542 0.20816 -0.22997 D10 3.05029 -0.00046 -0.02076 -0.00450 -0.02125 3.02903 D11 2.67617 0.00555 0.07179 0.12537 0.20202 2.87819 D12 -0.11859 -0.00108 -0.02834 -0.00455 -0.02740 -0.14599 D13 0.33732 -0.00482 -0.08473 -0.06476 -0.15276 0.18457 D14 2.44411 -0.00285 -0.05366 -0.04690 -0.10274 2.34137 D15 -1.84384 -0.00230 -0.04495 -0.04391 -0.09488 -1.93872 D16 -3.12406 0.00043 0.00063 0.05146 0.05632 -3.06774 D17 -1.01728 0.00241 0.03170 0.06932 0.10634 -0.91094 D18 0.97796 0.00296 0.04041 0.07231 0.11420 1.09215 D19 -0.26412 0.00458 0.08993 0.03190 0.11797 -0.14615 D20 1.91001 0.00119 0.02560 0.02499 0.04844 1.95845 D21 -2.36510 0.00113 0.02080 0.02434 0.04364 -2.32147 D22 -2.36516 0.00113 0.02080 0.02436 0.04366 -2.32150 D23 -0.19104 -0.00225 -0.04353 0.01745 -0.02586 -0.21690 D24 1.81704 -0.00231 -0.04833 0.01679 -0.03067 1.78637 D25 1.90994 0.00119 0.02561 0.02503 0.04848 1.95843 D26 -2.19912 -0.00220 -0.03872 0.01812 -0.02104 -2.22016 D27 -0.19104 -0.00225 -0.04352 0.01746 -0.02585 -0.21689 D28 0.33723 -0.00482 -0.08472 -0.06476 -0.15274 0.18449 D29 -3.12419 0.00044 0.00064 0.05150 0.05637 -3.06782 D30 -1.84400 -0.00230 -0.04493 -0.04388 -0.09483 -1.93883 D31 0.97777 0.00296 0.04043 0.07237 0.11427 1.09205 D32 2.44397 -0.00285 -0.05365 -0.04687 -0.10269 2.34127 D33 -1.01745 0.00241 0.03170 0.06938 0.10641 -0.91104 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.304051 0.001800 NO RMS Displacement 0.062454 0.001200 NO Predicted change in Energy=-1.160823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557778 0.202403 -0.004779 2 6 0 -1.557723 -1.261396 -0.072626 3 6 0 -2.705259 -1.934499 -0.247673 4 6 0 -4.068876 -1.299368 -0.098319 5 6 0 -4.068918 0.240249 0.020946 6 6 0 -2.705354 0.875446 0.170233 7 1 0 -0.600249 0.696477 -0.132665 8 1 0 -0.600165 -1.755409 0.055264 9 1 0 -2.711789 -3.012743 -0.403913 10 1 0 -4.732286 -1.589949 -0.947641 11 1 0 -4.533925 0.674309 -0.885002 12 1 0 -2.711947 1.953700 0.326396 13 1 0 -4.732281 0.530785 0.870322 14 1 0 -4.533799 -1.733440 0.807674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465371 0.000000 3 C 2.437634 1.341845 0.000000 4 C 2.927402 2.511571 1.511671 0.000000 5 C 2.511557 2.927420 2.580940 1.544230 0.000000 6 C 1.341844 2.437648 2.840851 2.580916 1.511644 7 H 1.085046 2.180281 3.371398 4.001993 3.501914 8 H 2.180288 1.085045 2.134306 3.501930 4.002009 9 H 3.439217 2.123402 1.089525 2.206972 3.550248 10 H 3.765504 3.309297 2.171983 1.116198 2.174360 11 H 3.139258 3.642071 3.249013 2.174981 1.106969 12 H 2.123399 3.439229 3.930355 3.550224 2.206940 13 H 3.309246 3.765485 3.381768 2.174358 1.116200 14 H 3.642015 3.139232 2.120788 1.106976 2.174972 6 7 8 9 10 6 C 0.000000 7 H 2.134302 0.000000 8 H 3.371414 2.459077 0.000000 9 H 3.930356 4.276738 2.500138 0.000000 10 H 3.381755 4.792250 4.255305 2.530295 0.000000 11 H 2.120766 4.005035 4.718273 4.140771 2.273793 12 H 1.089524 2.500123 4.276754 5.019852 4.273452 13 H 2.171946 4.255247 4.792221 4.273483 2.793296 14 H 3.248973 4.718214 4.005006 2.534616 1.772320 11 12 13 14 11 H 0.000000 12 H 2.534547 0.000000 13 H 1.772317 2.530275 0.000000 14 H 2.943197 4.140746 2.273771 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 1.286209 0.731547 -0.044460 2 6 0 1.286467 -0.731122 0.044479 3 6 0 0.139029 -1.419236 -0.057663 4 6 0 -1.224680 -0.771974 0.022963 5 6 0 -1.224937 0.771573 -0.022952 6 6 0 0.138535 1.419275 0.057629 7 1 0 2.243672 1.209262 -0.224392 8 1 0 2.244090 -1.208510 0.224428 9 1 0 0.132651 -2.508002 -0.097805 10 1 0 -1.888028 -1.151728 -0.790458 11 1 0 -1.689981 1.106289 -0.970096 12 1 0 0.131789 2.508041 0.097694 13 1 0 -1.888362 1.151103 0.790513 14 1 0 -1.689566 -1.106827 0.970143 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0712125 4.9234048 2.5854094 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 132.4653652279 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000001 -0.000079 Ang= -0.03 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(RPM6) = 0.359560702254E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0018 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 -0.003187681 -0.003409652 0.003652814 2 6 -0.003191872 0.003410734 -0.003652562 3 6 -0.005846350 0.000032256 0.007387574 4 6 0.005803153 0.000041722 -0.008197326 5 6 0.005793389 -0.000048779 0.008198425 6 6 -0.005832551 -0.000027725 -0.007386451 7 1 0.001361635 0.000774440 0.005346286 8 1 0.001361611 -0.000774029 -0.005346948 9 1 -0.001348593 0.000633070 0.000792915 10 1 0.003766720 -0.000284347 0.002604489 11 1 -0.000549732 0.001213407 -0.001354193 12 1 -0.001346820 -0.000631465 -0.000791240 13 1 0.003764266 0.000284102 -0.002604936 14 1 -0.000547175 -0.001213734 0.001351154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008198425 RMS 0.003672110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009313956 RMS 0.002174805 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= -1.10D-02 DEPred=-1.16D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 1.4270D+00 2.2666D+00 Trust test= 9.46D-01 RLast= 7.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00905 0.01297 0.01384 0.01583 Eigenvalues --- 0.02149 0.02376 0.03429 0.03962 0.05300 Eigenvalues --- 0.05662 0.09363 0.09667 0.09866 0.12424 Eigenvalues --- 0.15665 0.15902 0.15995 0.16011 0.20128 Eigenvalues --- 0.20163 0.21522 0.21988 0.26931 0.29390 Eigenvalues --- 0.32383 0.32510 0.32510 0.33949 0.34952 Eigenvalues --- 0.35057 0.35064 0.35945 0.37322 0.54107 Eigenvalues --- 0.56332 RFO step: Lambda=-5.07455362D-03 EMin= 2.62928063D-03 Quartic linear search produced a step of 0.43805. Iteration 1 RMS(Cart)= 0.06186990 RMS(Int)= 0.00704889 Iteration 2 RMS(Cart)= 0.00713582 RMS(Int)= 0.00235172 Iteration 3 RMS(Cart)= 0.00005169 RMS(Int)= 0.00235127 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00235127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76915 -0.00109 -0.00365 -0.00152 -0.00732 2.76182 R2 2.53572 -0.00152 -0.00430 -0.00058 -0.00599 2.52973 R3 2.05044 0.00092 -0.00246 0.00337 0.00091 2.05135 R4 2.53572 -0.00152 -0.00430 -0.00058 -0.00599 2.52973 R5 2.05044 0.00092 -0.00246 0.00337 0.00091 2.05134 R6 2.85664 -0.00931 0.01655 -0.06134 -0.04388 2.81277 R7 2.05890 -0.00073 0.00334 -0.00176 0.00158 2.06048 R8 2.91817 -0.00049 -0.00034 0.00251 0.00436 2.92253 R9 2.10931 -0.00415 -0.00542 -0.01471 -0.02013 2.08918 R10 2.09188 0.00181 0.00827 0.00897 0.01724 2.10912 R11 2.85659 -0.00930 0.01651 -0.06121 -0.04378 2.81281 R12 2.09187 0.00181 0.00827 0.00898 0.01725 2.10912 R13 2.10931 -0.00415 -0.00542 -0.01471 -0.02013 2.08918 R14 2.05890 -0.00073 0.00334 -0.00175 0.00158 2.06049 A1 2.10263 0.00034 0.00857 0.00449 0.00577 2.10840 A2 2.03686 0.00045 -0.00259 0.00283 0.00383 2.04069 A3 2.14325 -0.00080 -0.00604 -0.00731 -0.00966 2.13359 A4 2.10261 0.00035 0.00857 0.00452 0.00579 2.10840 A5 2.03687 0.00045 -0.00259 0.00281 0.00382 2.04069 A6 2.14326 -0.00080 -0.00604 -0.00732 -0.00967 2.13359 A7 2.15051 -0.00125 0.01421 -0.00062 0.00469 2.15520 A8 2.11796 0.00193 -0.00624 0.00758 -0.00145 2.11650 A9 2.00928 -0.00057 0.01047 -0.00548 0.00220 2.01148 A10 2.01147 0.00126 -0.00126 0.00608 0.00378 2.01526 A11 1.93006 -0.00188 0.02354 -0.02775 -0.00435 1.92571 A12 1.87022 -0.00061 -0.01737 0.01017 -0.00688 1.86334 A13 1.89474 0.00110 0.00345 0.00119 0.00456 1.89930 A14 1.90470 -0.00013 -0.00826 0.01135 0.00294 1.90764 A15 1.84528 0.00015 0.00033 -0.00098 -0.00050 1.84478 A16 2.01147 0.00126 -0.00125 0.00607 0.00378 2.01525 A17 1.90472 -0.00013 -0.00826 0.01134 0.00292 1.90764 A18 1.89473 0.00110 0.00345 0.00118 0.00456 1.89929 A19 1.87023 -0.00061 -0.01738 0.01019 -0.00688 1.86335 A20 1.93004 -0.00187 0.02355 -0.02773 -0.00433 1.92571 A21 1.84528 0.00015 0.00033 -0.00099 -0.00050 1.84478 A22 2.15053 -0.00125 0.01422 -0.00065 0.00467 2.15519 A23 2.11795 0.00193 -0.00624 0.00758 -0.00145 2.11650 A24 2.00926 -0.00057 0.01047 -0.00545 0.00223 2.01149 D1 0.24911 -0.00353 -0.10418 -0.13034 -0.23284 0.01628 D2 -2.86102 -0.00322 -0.10158 -0.13060 -0.23081 -3.09183 D3 -2.86100 -0.00321 -0.10159 -0.13060 -0.23082 -3.09182 D4 0.31205 -0.00290 -0.09899 -0.13086 -0.22879 0.08326 D5 -0.22989 0.00274 0.09118 0.08534 0.17698 -0.05291 D6 3.02911 0.00155 -0.00933 0.06969 0.06143 3.09054 D7 2.87825 0.00243 0.08850 0.08582 0.17512 3.05336 D8 -0.14594 0.00124 -0.01201 0.07017 0.05957 -0.08637 D9 -0.22997 0.00274 0.09118 0.08536 0.17701 -0.05296 D10 3.02903 0.00155 -0.00931 0.06971 0.06147 3.09050 D11 2.87819 0.00243 0.08849 0.08584 0.17514 3.05333 D12 -0.14599 0.00124 -0.01200 0.07019 0.05959 -0.08640 D13 0.18457 -0.00100 -0.06691 -0.00133 -0.06906 0.11551 D14 2.34137 -0.00008 -0.04500 -0.01771 -0.06359 2.27778 D15 -1.93872 -0.00121 -0.04156 -0.02746 -0.07017 -2.00889 D16 -3.06774 0.00028 0.02467 0.01422 0.03990 -3.02784 D17 -0.91094 0.00120 0.04658 -0.00216 0.04536 -0.86557 D18 1.09215 0.00007 0.05002 -0.01191 0.03879 1.13094 D19 -0.14615 -0.00032 0.05168 -0.04255 0.00833 -0.13782 D20 1.95845 -0.00034 0.02122 -0.01664 0.00417 1.96262 D21 -2.32147 0.00036 0.01912 -0.01117 0.00760 -2.31386 D22 -2.32150 0.00036 0.01913 -0.01115 0.00763 -2.31387 D23 -0.21690 0.00034 -0.01133 0.01476 0.00347 -0.21343 D24 1.78637 0.00103 -0.01343 0.02023 0.00690 1.79327 D25 1.95843 -0.00034 0.02124 -0.01665 0.00418 1.96261 D26 -2.22016 -0.00036 -0.00922 0.00926 0.00002 -2.22014 D27 -0.21689 0.00034 -0.01132 0.01474 0.00346 -0.21343 D28 0.18449 -0.00100 -0.06691 -0.00131 -0.06902 0.11547 D29 -3.06782 0.00029 0.02469 0.01424 0.03994 -3.02788 D30 -1.93883 -0.00121 -0.04154 -0.02742 -0.07011 -2.00894 D31 1.09205 0.00007 0.05006 -0.01187 0.03885 1.13090 D32 2.34127 -0.00008 -0.04498 -0.01769 -0.06354 2.27773 D33 -0.91104 0.00120 0.04661 -0.00214 0.04542 -0.86562 Item Value Threshold Converged? Maximum Force 0.009314 0.000450 NO RMS Force 0.002175 0.000300 NO Maximum Displacement 0.357700 0.001800 NO RMS Displacement 0.067769 0.001200 NO Predicted change in Energy=-3.671184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567956 0.196766 0.042206 2 6 0 -1.567921 -1.255742 -0.119625 3 6 0 -2.717710 -1.936024 -0.204831 4 6 0 -4.058379 -1.301779 -0.079019 5 6 0 -4.058431 0.242651 0.001650 6 6 0 -2.717777 0.876991 0.127410 7 1 0 -0.600934 0.689745 0.056592 8 1 0 -0.600877 -1.748673 -0.134022 9 1 0 -2.726757 -3.013327 -0.372827 10 1 0 -4.711611 -1.615350 -0.914001 11 1 0 -4.526800 0.660228 -0.921355 12 1 0 -2.726873 1.954301 0.295370 13 1 0 -4.711650 0.556171 0.836663 14 1 0 -4.526673 -1.719393 0.844007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461495 0.000000 3 C 2.435519 1.338677 0.000000 4 C 2.909045 2.491214 1.488452 0.000000 5 C 2.491229 2.909043 2.566475 1.546536 0.000000 6 C 1.338677 2.435517 2.832567 2.566489 1.488474 7 H 1.085526 2.179687 3.382860 3.992304 3.486718 8 H 2.179686 1.085524 2.126286 3.486697 3.992300 9 H 3.437989 2.120406 1.090362 2.188364 3.537653 10 H 3.752421 3.262382 2.140420 1.105547 2.171918 11 H 3.146109 3.615062 3.244493 2.185960 1.116099 12 H 2.120404 3.437989 3.922360 3.537673 2.188393 13 H 3.262384 3.752405 3.357311 2.171915 1.105548 14 H 3.615046 3.146072 2.102222 1.116099 2.185963 6 7 8 9 10 6 C 0.000000 7 H 2.126289 0.000000 8 H 3.382858 2.445857 0.000000 9 H 3.922358 4.291418 2.485104 0.000000 10 H 3.357331 4.811775 4.186200 2.487339 0.000000 11 H 2.102250 4.045945 4.672854 4.127474 2.283082 12 H 1.090362 2.485103 4.291416 5.012367 4.259597 13 H 2.140443 4.186209 4.811755 4.259576 2.789324 14 H 3.244506 4.672836 4.045896 2.528764 1.770768 11 12 13 14 11 H 0.000000 12 H 2.528790 0.000000 13 H 1.770770 2.487389 0.000000 14 H 2.962954 4.127506 2.283081 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 1.278995 0.730570 0.006638 2 6 0 1.278820 -0.730865 -0.006629 3 6 0 0.128933 -1.416120 -0.022221 4 6 0 -1.211644 -0.772176 0.038416 5 6 0 -1.211474 0.772450 -0.038408 6 6 0 0.129271 1.416099 0.022204 7 1 0 2.246088 1.222318 -0.029176 8 1 0 2.245793 -1.222843 0.029194 9 1 0 0.119730 -2.504922 -0.079781 10 1 0 -1.864923 -1.168948 -0.760355 11 1 0 -1.679783 1.094056 -0.999102 12 1 0 0.120331 2.504906 0.079726 13 1 0 -1.864647 1.169362 0.760381 14 1 0 -1.679997 -1.093682 0.999122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0880697 5.0062604 2.6077988 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 132.8297038638 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000763 0.000000 0.000142 Ang= 0.09 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(RPM6) = 0.323859687480E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0016 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 0.002931163 -0.001818040 -0.001844132 2 6 0.002931933 0.001818329 0.001844087 3 6 0.003421129 -0.005824062 -0.003965123 4 6 -0.005564135 0.003794875 0.004160871 5 6 -0.005552976 -0.003788728 -0.004159575 6 6 0.003408045 0.005818566 0.003963917 7 1 0.001213585 0.000332939 0.002278325 8 1 0.001214634 -0.000333267 -0.002278765 9 1 -0.000612305 -0.000218362 0.001452674 10 1 -0.000439026 -0.001115465 -0.001406171 11 1 -0.000949392 -0.001440986 0.001092686 12 1 -0.000614278 0.000216479 -0.001452389 13 1 -0.000437041 0.001116120 0.001405312 14 1 -0.000951334 0.001441602 -0.001091718 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824062 RMS 0.002725928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007751545 RMS 0.001722606 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= -3.57D-03 DEPred=-3.67D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 2.4000D+00 1.8873D+00 Trust test= 9.72D-01 RLast= 6.29D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00892 0.01031 0.01359 0.01559 Eigenvalues --- 0.02142 0.02371 0.03406 0.04023 0.05280 Eigenvalues --- 0.05641 0.09428 0.09718 0.09956 0.12472 Eigenvalues --- 0.15865 0.15994 0.16000 0.16089 0.20158 Eigenvalues --- 0.20674 0.21882 0.22000 0.28152 0.31021 Eigenvalues --- 0.32510 0.32510 0.33245 0.34286 0.34952 Eigenvalues --- 0.35064 0.35083 0.35989 0.39127 0.54079 Eigenvalues --- 0.58269 RFO step: Lambda=-1.30573073D-03 EMin= 2.62215336D-03 Quartic linear search produced a step of 0.05991. Iteration 1 RMS(Cart)= 0.03153288 RMS(Int)= 0.00069824 Iteration 2 RMS(Cart)= 0.00080419 RMS(Int)= 0.00019740 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00019740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76182 0.00152 -0.00044 0.00415 0.00353 2.76536 R2 2.52973 0.00508 -0.00036 0.00831 0.00785 2.53759 R3 2.05135 0.00126 0.00005 0.00456 0.00461 2.05596 R4 2.52973 0.00508 -0.00036 0.00830 0.00785 2.53759 R5 2.05134 0.00126 0.00005 0.00456 0.00462 2.05596 R6 2.81277 0.00775 -0.00263 0.02694 0.02438 2.83715 R7 2.06048 0.00000 0.00009 -0.00115 -0.00105 2.05943 R8 2.92253 -0.00095 0.00026 -0.00691 -0.00647 2.91606 R9 2.08918 0.00164 -0.00121 0.00245 0.00124 2.09042 R10 2.10912 -0.00104 0.00103 -0.00367 -0.00264 2.10649 R11 2.81281 0.00774 -0.00262 0.02687 0.02432 2.83713 R12 2.10912 -0.00104 0.00103 -0.00367 -0.00264 2.10648 R13 2.08918 0.00164 -0.00121 0.00244 0.00124 2.09042 R14 2.06049 0.00000 0.00009 -0.00115 -0.00106 2.05943 A1 2.10840 0.00005 0.00035 0.00268 0.00223 2.11062 A2 2.04069 -0.00005 0.00023 -0.00087 -0.00032 2.04037 A3 2.13359 0.00000 -0.00058 -0.00125 -0.00151 2.13208 A4 2.10840 0.00005 0.00035 0.00268 0.00222 2.11062 A5 2.04069 -0.00005 0.00023 -0.00087 -0.00032 2.04038 A6 2.13359 0.00000 -0.00058 -0.00125 -0.00150 2.13209 A7 2.15520 -0.00030 0.00028 -0.00418 -0.00450 2.15070 A8 2.11650 0.00081 -0.00009 0.01051 0.01055 2.12706 A9 2.01148 -0.00051 0.00013 -0.00633 -0.00606 2.00542 A10 2.01526 0.00020 0.00023 0.00031 0.00032 2.01558 A11 1.92571 -0.00081 -0.00026 -0.01637 -0.01652 1.90918 A12 1.86334 0.00124 -0.00041 0.01597 0.01560 1.87894 A13 1.89930 0.00045 0.00027 0.00550 0.00578 1.90508 A14 1.90764 -0.00100 0.00018 -0.00447 -0.00428 1.90336 A15 1.84478 -0.00012 -0.00003 -0.00089 -0.00089 1.84389 A16 2.01525 0.00021 0.00023 0.00031 0.00033 2.01558 A17 1.90764 -0.00100 0.00018 -0.00447 -0.00428 1.90336 A18 1.89929 0.00046 0.00027 0.00550 0.00579 1.90508 A19 1.86335 0.00124 -0.00041 0.01595 0.01559 1.87894 A20 1.92571 -0.00081 -0.00026 -0.01638 -0.01653 1.90918 A21 1.84478 -0.00012 -0.00003 -0.00089 -0.00089 1.84389 A22 2.15519 -0.00029 0.00028 -0.00416 -0.00449 2.15071 A23 2.11650 0.00081 -0.00009 0.01051 0.01056 2.12706 A24 2.01149 -0.00051 0.00013 -0.00635 -0.00608 2.00541 D1 0.01628 -0.00073 -0.01395 -0.05663 -0.07062 -0.05434 D2 -3.09183 -0.00095 -0.01383 -0.07498 -0.08884 3.10251 D3 -3.09182 -0.00095 -0.01383 -0.07499 -0.08885 3.10252 D4 0.08326 -0.00117 -0.01371 -0.09334 -0.10707 -0.02381 D5 -0.05291 0.00038 0.01060 0.03315 0.04374 -0.00917 D6 3.09054 0.00108 0.00368 0.03373 0.03740 3.12794 D7 3.05336 0.00062 0.01049 0.05252 0.06298 3.11634 D8 -0.08637 0.00132 0.00357 0.05309 0.05663 -0.02974 D9 -0.05296 0.00038 0.01061 0.03318 0.04378 -0.00918 D10 3.09050 0.00108 0.00368 0.03375 0.03742 3.12792 D11 3.05333 0.00062 0.01049 0.05254 0.06300 3.11633 D12 -0.08640 0.00132 0.00357 0.05310 0.05664 -0.02975 D13 0.11551 0.00049 -0.00414 0.01170 0.00759 0.12310 D14 2.27778 0.00059 -0.00381 0.00587 0.00213 2.27991 D15 -2.00889 0.00072 -0.00420 0.00534 0.00114 -2.00775 D16 -3.02784 -0.00017 0.00239 0.01119 0.01356 -3.01428 D17 -0.86557 -0.00007 0.00272 0.00536 0.00810 -0.85748 D18 1.13094 0.00006 0.00232 0.00482 0.00711 1.13805 D19 -0.13782 -0.00081 0.00050 -0.03328 -0.03272 -0.17054 D20 1.96262 0.00018 0.00025 -0.01568 -0.01541 1.94721 D21 -2.31386 -0.00025 0.00046 -0.01615 -0.01564 -2.32950 D22 -2.31387 -0.00025 0.00046 -0.01615 -0.01563 -2.32950 D23 -0.21343 0.00075 0.00021 0.00146 0.00167 -0.21176 D24 1.79327 0.00031 0.00041 0.00099 0.00145 1.79472 D25 1.96261 0.00018 0.00025 -0.01567 -0.01541 1.94720 D26 -2.22014 0.00118 0.00000 0.00194 0.00190 -2.21824 D27 -0.21343 0.00075 0.00021 0.00147 0.00168 -0.21176 D28 0.11547 0.00049 -0.00414 0.01173 0.00763 0.12309 D29 -3.02788 -0.00017 0.00239 0.01121 0.01358 -3.01430 D30 -2.00894 0.00072 -0.00420 0.00536 0.00117 -2.00776 D31 1.13090 0.00006 0.00233 0.00484 0.00713 1.13803 D32 2.27773 0.00059 -0.00381 0.00591 0.00217 2.27990 D33 -0.86562 -0.00006 0.00272 0.00539 0.00813 -0.85749 Item Value Threshold Converged? Maximum Force 0.007752 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.159528 0.001800 NO RMS Displacement 0.031498 0.001200 NO Predicted change in Energy=-6.988840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561825 0.195243 0.061875 2 6 0 -1.561781 -1.254225 -0.139307 3 6 0 -2.713217 -1.942204 -0.203186 4 6 0 -4.063589 -1.300655 -0.065424 5 6 0 -4.063631 0.241531 -0.011943 6 6 0 -2.713302 0.883153 0.125776 7 1 0 -0.591703 0.681328 0.140990 8 1 0 -0.591631 -1.740249 -0.218441 9 1 0 -2.731481 -3.019770 -0.365026 10 1 0 -4.715317 -1.635079 -0.894338 11 1 0 -4.532994 0.637908 -0.942075 12 1 0 -2.731628 1.960719 0.287601 13 1 0 -4.715348 0.575920 0.816993 14 1 0 -4.532902 -1.697058 0.864724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463363 0.000000 3 C 2.442262 1.342833 0.000000 4 C 2.917660 2.503329 1.501355 0.000000 5 C 2.503322 2.917663 2.574663 1.543112 0.000000 6 C 1.342834 2.442264 2.844443 2.574655 1.501344 7 H 1.087968 2.183113 3.391490 4.003106 3.503012 8 H 2.183114 1.087968 2.131232 3.503021 4.003109 9 H 3.447702 2.129858 1.089804 2.195365 3.540533 10 H 3.769474 3.264951 2.140191 1.106204 2.173702 11 H 3.167288 3.612854 3.242611 2.178735 1.114703 12 H 2.129858 3.447703 3.933703 3.540523 2.195351 13 H 3.264938 3.769472 3.374943 2.173702 1.106203 14 H 3.612848 3.167292 2.124095 1.114704 2.178735 6 7 8 9 10 6 C 0.000000 7 H 2.131232 0.000000 8 H 3.391491 2.448106 0.000000 9 H 3.933704 4.304977 2.497523 0.000000 10 H 3.374936 4.841677 4.180034 2.476518 0.000000 11 H 2.124084 4.087627 4.659788 4.117893 2.280788 12 H 1.089803 2.497522 4.304977 5.023066 4.273379 13 H 2.140177 4.180016 4.841674 4.273392 2.795921 14 H 3.242603 4.659782 4.087632 2.550876 1.769581 11 12 13 14 11 H 0.000000 12 H 2.550853 0.000000 13 H 1.769581 2.476503 0.000000 14 H 2.952387 4.117887 2.280788 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 1.283770 0.731352 0.024185 2 6 0 1.283854 -0.731212 -0.024182 3 6 0 0.132437 -1.422130 -0.015721 4 6 0 -1.217954 -0.769722 0.054115 5 6 0 -1.218035 0.769591 -0.054113 6 6 0 0.132274 1.422140 0.015716 7 1 0 2.253879 1.223074 0.052004 8 1 0 2.254019 -1.222823 -0.051996 9 1 0 0.114203 -2.510716 -0.063888 10 1 0 -1.869657 -1.189086 -0.735254 11 1 0 -1.687391 1.066425 -1.020631 12 1 0 0.113918 2.510725 0.063867 13 1 0 -1.869776 1.188887 0.735261 14 1 0 -1.687274 -1.066606 1.020636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0666154 4.9616992 2.5914698 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 132.5851247561 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001440 0.000001 -0.000085 Ang= 0.17 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(RPM6) = 0.316751386355E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0016 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 -0.001849474 0.000210583 -0.001376569 2 6 -0.001850575 -0.000210356 0.001376901 3 6 0.000660364 0.001368990 -0.002150643 4 6 0.001604717 -0.000225849 0.003634289 5 6 0.001599589 0.000222344 -0.003634905 6 6 0.000666879 -0.001366625 0.002150839 7 1 -0.000250919 -0.000169448 0.000648984 8 1 -0.000250830 0.000169391 -0.000649178 9 1 -0.000031108 0.000661148 0.000821652 10 1 -0.000481975 -0.000590950 -0.001062801 11 1 0.000347912 -0.000438410 0.001116779 12 1 -0.000030299 -0.000660076 -0.000821054 13 1 -0.000483145 0.000590805 0.001063204 14 1 0.000348864 0.000438454 -0.001117497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634905 RMS 0.001254045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388921 RMS 0.000637676 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.11D-04 DEPred=-6.99D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 3.1741D+00 7.2813D-01 Trust test= 1.02D+00 RLast= 2.43D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00891 0.00980 0.01371 0.01542 Eigenvalues --- 0.02112 0.02369 0.03408 0.03735 0.05272 Eigenvalues --- 0.05623 0.09169 0.09727 0.09964 0.12473 Eigenvalues --- 0.15929 0.15999 0.16000 0.16194 0.20149 Eigenvalues --- 0.20779 0.21883 0.22000 0.28276 0.31365 Eigenvalues --- 0.32461 0.32510 0.32510 0.34170 0.34952 Eigenvalues --- 0.35064 0.35154 0.36143 0.41089 0.54086 Eigenvalues --- 0.66368 RFO step: Lambda=-2.02873623D-04 EMin= 2.58770994D-03 Quartic linear search produced a step of 0.08865. Iteration 1 RMS(Cart)= 0.01906112 RMS(Int)= 0.00019329 Iteration 2 RMS(Cart)= 0.00023072 RMS(Int)= 0.00006068 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76536 -0.00117 0.00031 -0.00322 -0.00286 2.76250 R2 2.53759 -0.00239 0.00070 -0.00394 -0.00322 2.53437 R3 2.05596 -0.00025 0.00041 -0.00068 -0.00027 2.05569 R4 2.53759 -0.00239 0.00070 -0.00394 -0.00321 2.53437 R5 2.05596 -0.00025 0.00041 -0.00068 -0.00027 2.05569 R6 2.83715 -0.00161 0.00216 -0.00383 -0.00169 2.83546 R7 2.05943 -0.00078 -0.00009 -0.00213 -0.00222 2.05721 R8 2.91606 -0.00048 -0.00057 -0.00166 -0.00228 2.91378 R9 2.09042 0.00126 0.00011 0.00477 0.00488 2.09530 R10 2.10649 -0.00124 -0.00023 -0.00402 -0.00426 2.10223 R11 2.83713 -0.00160 0.00216 -0.00380 -0.00166 2.83547 R12 2.10648 -0.00123 -0.00023 -0.00402 -0.00425 2.10223 R13 2.09042 0.00126 0.00011 0.00477 0.00488 2.09530 R14 2.05943 -0.00077 -0.00009 -0.00213 -0.00222 2.05721 A1 2.11062 0.00017 0.00020 -0.00033 -0.00024 2.11039 A2 2.04037 -0.00005 -0.00003 0.00043 0.00040 2.04078 A3 2.13208 -0.00012 -0.00013 0.00007 -0.00006 2.13202 A4 2.11062 0.00017 0.00020 -0.00032 -0.00023 2.11039 A5 2.04038 -0.00005 -0.00003 0.00043 0.00040 2.04078 A6 2.13209 -0.00012 -0.00013 0.00006 -0.00007 2.13202 A7 2.15070 0.00000 -0.00040 -0.00044 -0.00102 2.14968 A8 2.12706 0.00007 0.00094 0.00037 0.00134 2.12839 A9 2.00542 -0.00007 -0.00054 0.00013 -0.00037 2.00505 A10 2.01558 -0.00022 0.00003 -0.00230 -0.00252 2.01306 A11 1.90918 -0.00031 -0.00146 -0.00442 -0.00581 1.90338 A12 1.87894 0.00029 0.00138 0.00514 0.00659 1.88553 A13 1.90508 0.00018 0.00051 -0.00067 -0.00012 1.90496 A14 1.90336 0.00012 -0.00038 0.00269 0.00237 1.90573 A15 1.84389 -0.00005 -0.00008 -0.00016 -0.00025 1.84364 A16 2.01558 -0.00022 0.00003 -0.00230 -0.00252 2.01306 A17 1.90336 0.00012 -0.00038 0.00269 0.00237 1.90573 A18 1.90508 0.00018 0.00051 -0.00067 -0.00012 1.90496 A19 1.87894 0.00029 0.00138 0.00515 0.00659 1.88553 A20 1.90918 -0.00031 -0.00147 -0.00441 -0.00580 1.90338 A21 1.84389 -0.00005 -0.00008 -0.00016 -0.00025 1.84364 A22 2.15071 0.00000 -0.00040 -0.00045 -0.00103 2.14968 A23 2.12706 0.00007 0.00094 0.00037 0.00134 2.12839 A24 2.00541 -0.00007 -0.00054 0.00014 -0.00036 2.00505 D1 -0.05434 -0.00003 -0.00626 -0.01256 -0.01882 -0.07316 D2 3.10251 -0.00022 -0.00788 -0.02491 -0.03279 3.06973 D3 3.10252 -0.00022 -0.00788 -0.02491 -0.03279 3.06972 D4 -0.02381 -0.00042 -0.00949 -0.03726 -0.04676 -0.07057 D5 -0.00917 -0.00017 0.00388 -0.00282 0.00105 -0.00812 D6 3.12794 0.00031 0.00332 0.01483 0.01816 -3.13709 D7 3.11634 0.00004 0.00558 0.01020 0.01577 3.13211 D8 -0.02974 0.00052 0.00502 0.02785 0.03287 0.00314 D9 -0.00918 -0.00017 0.00388 -0.00281 0.00106 -0.00812 D10 3.12792 0.00031 0.00332 0.01485 0.01817 -3.13709 D11 3.11633 0.00004 0.00559 0.01020 0.01578 3.13211 D12 -0.02975 0.00052 0.00502 0.02786 0.03289 0.00313 D13 0.12310 0.00044 0.00067 0.03021 0.03087 0.15398 D14 2.27991 0.00027 0.00019 0.02405 0.02424 2.30415 D15 -2.00775 0.00021 0.00010 0.02434 0.02446 -1.98329 D16 -3.01428 -0.00001 0.00120 0.01367 0.01486 -2.99942 D17 -0.85748 -0.00018 0.00072 0.00751 0.00823 -0.84925 D18 1.13805 -0.00025 0.00063 0.00781 0.00845 1.14650 D19 -0.17054 -0.00054 -0.00290 -0.04154 -0.04442 -0.21495 D20 1.94721 -0.00022 -0.00137 -0.03434 -0.03572 1.91149 D21 -2.32950 -0.00012 -0.00139 -0.03344 -0.03479 -2.36429 D22 -2.32950 -0.00012 -0.00139 -0.03343 -0.03479 -2.36429 D23 -0.21176 0.00021 0.00015 -0.02624 -0.02609 -0.23785 D24 1.79472 0.00031 0.00013 -0.02533 -0.02517 1.76956 D25 1.94720 -0.00022 -0.00137 -0.03435 -0.03572 1.91149 D26 -2.21824 0.00010 0.00017 -0.02715 -0.02702 -2.24526 D27 -0.21176 0.00021 0.00015 -0.02624 -0.02609 -0.23785 D28 0.12309 0.00044 0.00068 0.03021 0.03088 0.15397 D29 -3.01430 -0.00001 0.00120 0.01368 0.01488 -2.99942 D30 -2.00776 0.00021 0.00010 0.02435 0.02447 -1.98329 D31 1.13803 -0.00025 0.00063 0.00782 0.00847 1.14650 D32 2.27990 0.00027 0.00019 0.02406 0.02425 2.30415 D33 -0.85749 -0.00018 0.00072 0.00753 0.00825 -0.84925 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.073243 0.001800 NO RMS Displacement 0.019081 0.001200 NO Predicted change in Energy=-1.069300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563927 0.193066 0.071585 2 6 0 -1.563889 -1.252043 -0.149021 3 6 0 -2.713683 -1.939588 -0.211391 4 6 0 -4.061968 -1.300373 -0.053550 5 6 0 -4.062014 0.241247 -0.023819 6 6 0 -2.713760 0.880544 0.133985 7 1 0 -0.594664 0.674931 0.179741 8 1 0 -0.594600 -1.733853 -0.257200 9 1 0 -2.733096 -3.016301 -0.370830 10 1 0 -4.725489 -1.648356 -0.870894 11 1 0 -4.517295 0.625094 -0.963463 12 1 0 -2.733231 1.957256 0.293425 13 1 0 -4.725533 0.589189 0.793543 14 1 0 -4.517199 -1.684249 0.886106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461850 0.000000 3 C 2.439309 1.341132 0.000000 4 C 2.913113 2.500370 1.500461 0.000000 5 C 2.500372 2.913111 2.570841 1.541907 0.000000 6 C 1.341132 2.439307 2.841202 2.570843 1.500464 7 H 1.087825 2.181905 3.388058 3.997306 3.500291 8 H 2.181905 1.087825 2.129539 3.500288 3.997304 9 H 3.444231 2.128110 1.088627 2.193394 3.535260 10 H 3.778170 3.267090 2.137082 1.108784 2.174473 11 H 3.159170 3.592988 3.224317 2.177772 1.112452 12 H 2.128110 3.444230 3.929455 3.535263 2.193398 13 H 3.267092 3.778169 3.384102 2.174473 1.108785 14 H 3.592989 3.159166 2.126586 1.112452 2.177772 6 7 8 9 10 6 C 0.000000 7 H 2.129539 0.000000 8 H 3.388057 2.448093 0.000000 9 H 3.929455 4.301305 2.496147 0.000000 10 H 3.384105 4.854401 4.177100 2.467988 0.000000 11 H 2.126590 4.086127 4.631519 4.098090 2.284839 12 H 1.088628 2.496148 4.301304 5.017719 4.280790 13 H 2.137086 4.177103 4.854399 4.280786 2.788720 14 H 3.224320 4.631519 4.086122 2.556810 1.769667 11 12 13 14 11 H 0.000000 12 H 2.556816 0.000000 13 H 1.769667 2.467993 0.000000 14 H 2.958711 4.098093 2.284839 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 1.281938 0.730220 0.031507 2 6 0 1.281907 -0.730271 -0.031508 3 6 0 0.132080 -1.420474 -0.019168 4 6 0 -1.216175 -0.767872 0.068590 5 6 0 -1.216145 0.767920 -0.068590 6 6 0 0.132139 1.420469 0.019167 7 1 0 2.251224 1.220911 0.086928 8 1 0 2.251173 -1.221001 -0.086925 9 1 0 0.112615 -2.508114 -0.061219 10 1 0 -1.879704 -1.202183 -0.706333 11 1 0 -1.671397 1.047909 -1.044244 12 1 0 0.112719 2.508111 0.061219 13 1 0 -1.879657 1.202256 0.706335 14 1 0 -1.671436 -1.047845 1.044245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0761816 4.9716708 2.5987931 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 132.6638891164 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000934 0.000000 0.000038 Ang= 0.11 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(RPM6) = 0.315373021972E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0016 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 0.000174676 0.000281444 -0.000211174 2 6 0.000175062 -0.000281634 0.000211300 3 6 -0.000684042 -0.000031396 -0.000555266 4 6 0.000513690 -0.000460967 0.001315303 5 6 0.000514611 0.000461873 -0.001315249 6 6 -0.000685793 0.000030884 0.000555281 7 1 -0.000004923 -0.000015566 0.000010002 8 1 -0.000004920 0.000015541 -0.000010163 9 1 0.000007361 0.000065074 0.000015680 10 1 -0.000274637 -0.000115629 -0.000172488 11 1 0.000268179 -0.000029300 0.000311253 12 1 0.000007125 -0.000065389 -0.000015789 13 1 -0.000274213 0.000115679 0.000172277 14 1 0.000267825 0.000029385 -0.000310965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315303 RMS 0.000404315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475107 RMS 0.000157515 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.38D-04 DEPred=-1.07D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.1741D+00 4.5499D-01 Trust test= 1.29D+00 RLast= 1.52D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00892 0.01158 0.01372 0.01562 Eigenvalues --- 0.02135 0.02369 0.03421 0.03471 0.05270 Eigenvalues --- 0.05611 0.09456 0.09708 0.10086 0.12454 Eigenvalues --- 0.15949 0.15999 0.16000 0.16202 0.20141 Eigenvalues --- 0.20700 0.21834 0.21999 0.28450 0.31609 Eigenvalues --- 0.31803 0.32510 0.32510 0.34403 0.34952 Eigenvalues --- 0.35064 0.35160 0.36762 0.40838 0.54067 Eigenvalues --- 0.68074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.53301350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43398 -0.43398 Iteration 1 RMS(Cart)= 0.02969943 RMS(Int)= 0.00044156 Iteration 2 RMS(Cart)= 0.00053461 RMS(Int)= 0.00016844 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76250 0.00036 -0.00124 0.00243 0.00135 2.76385 R2 2.53437 0.00020 -0.00140 0.00165 0.00034 2.53471 R3 2.05569 -0.00001 -0.00012 0.00025 0.00014 2.05583 R4 2.53437 0.00020 -0.00140 0.00165 0.00034 2.53471 R5 2.05569 -0.00001 -0.00012 0.00025 0.00014 2.05583 R6 2.83546 -0.00047 -0.00073 -0.00005 -0.00086 2.83460 R7 2.05721 -0.00007 -0.00097 -0.00006 -0.00103 2.05618 R8 2.91378 0.00041 -0.00099 0.00127 0.00012 2.91390 R9 2.09530 0.00033 0.00212 0.00154 0.00365 2.09895 R10 2.10223 -0.00038 -0.00185 -0.00158 -0.00342 2.09880 R11 2.83547 -0.00048 -0.00072 -0.00008 -0.00087 2.83460 R12 2.10223 -0.00038 -0.00185 -0.00158 -0.00343 2.09880 R13 2.09530 0.00033 0.00212 0.00154 0.00365 2.09895 R14 2.05721 -0.00007 -0.00096 -0.00006 -0.00103 2.05618 A1 2.11039 -0.00002 -0.00010 -0.00054 -0.00082 2.10957 A2 2.04078 0.00000 0.00018 0.00012 0.00035 2.04113 A3 2.13202 0.00002 -0.00003 0.00042 0.00046 2.13248 A4 2.11039 -0.00003 -0.00010 -0.00054 -0.00082 2.10957 A5 2.04078 0.00000 0.00017 0.00012 0.00035 2.04113 A6 2.13202 0.00002 -0.00003 0.00042 0.00046 2.13248 A7 2.14968 -0.00007 -0.00044 -0.00195 -0.00281 2.14686 A8 2.12839 0.00003 0.00058 0.00107 0.00180 2.13020 A9 2.00505 0.00004 -0.00016 0.00082 0.00081 2.00586 A10 2.01306 0.00008 -0.00109 -0.00234 -0.00414 2.00892 A11 1.90338 -0.00008 -0.00252 -0.00059 -0.00291 1.90047 A12 1.88553 -0.00003 0.00286 0.00142 0.00450 1.89003 A13 1.90496 -0.00008 -0.00005 -0.00081 -0.00067 1.90429 A14 1.90573 0.00013 0.00103 0.00269 0.00389 1.90962 A15 1.84364 -0.00001 -0.00011 -0.00017 -0.00036 1.84328 A16 2.01306 0.00008 -0.00109 -0.00234 -0.00414 2.00892 A17 1.90573 0.00013 0.00103 0.00270 0.00389 1.90963 A18 1.90496 -0.00008 -0.00005 -0.00081 -0.00067 1.90429 A19 1.88553 -0.00003 0.00286 0.00141 0.00450 1.89003 A20 1.90338 -0.00008 -0.00252 -0.00059 -0.00291 1.90047 A21 1.84364 -0.00001 -0.00011 -0.00017 -0.00036 1.84328 A22 2.14968 -0.00007 -0.00045 -0.00194 -0.00281 2.14687 A23 2.12839 0.00003 0.00058 0.00107 0.00181 2.13020 A24 2.00505 0.00004 -0.00016 0.00081 0.00081 2.00586 D1 -0.07316 0.00000 -0.00817 -0.01602 -0.02416 -0.09732 D2 3.06973 -0.00002 -0.01423 -0.01586 -0.03008 3.03965 D3 3.06972 -0.00002 -0.01423 -0.01585 -0.03007 3.03965 D4 -0.07057 -0.00004 -0.02029 -0.01569 -0.03599 -0.10656 D5 -0.00812 -0.00008 0.00046 -0.00310 -0.00265 -0.01077 D6 -3.13709 0.00000 0.00788 0.00255 0.01040 -3.12669 D7 3.13211 -0.00006 0.00684 -0.00327 0.00358 3.13569 D8 0.00314 0.00003 0.01427 0.00237 0.01663 0.01977 D9 -0.00812 -0.00008 0.00046 -0.00309 -0.00264 -0.01076 D10 -3.13709 0.00000 0.00789 0.00254 0.01041 -3.12668 D11 3.13211 -0.00006 0.00685 -0.00326 0.00359 3.13570 D12 0.00313 0.00003 0.01427 0.00237 0.01664 0.01977 D13 0.15398 0.00019 0.01340 0.03727 0.05061 0.20458 D14 2.30415 0.00007 0.01052 0.03404 0.04448 2.34863 D15 -1.98329 0.00000 0.01061 0.03428 0.04493 -1.93836 D16 -2.99942 0.00011 0.00645 0.03201 0.03842 -2.96100 D17 -0.84925 -0.00001 0.00357 0.02878 0.03229 -0.81695 D18 1.14650 -0.00008 0.00367 0.02902 0.03274 1.17924 D19 -0.21495 -0.00027 -0.01928 -0.05164 -0.07090 -0.28585 D20 1.91149 -0.00016 -0.01550 -0.04935 -0.06490 1.84659 D21 -2.36429 -0.00015 -0.01510 -0.04852 -0.06356 -2.42786 D22 -2.36429 -0.00015 -0.01510 -0.04853 -0.06356 -2.42786 D23 -0.23785 -0.00004 -0.01132 -0.04623 -0.05757 -0.29542 D24 1.76956 -0.00003 -0.01092 -0.04541 -0.05623 1.71332 D25 1.91149 -0.00016 -0.01550 -0.04935 -0.06490 1.84659 D26 -2.24526 -0.00005 -0.01173 -0.04706 -0.05890 -2.30416 D27 -0.23785 -0.00004 -0.01132 -0.04623 -0.05757 -0.29542 D28 0.15397 0.00019 0.01340 0.03728 0.05062 0.20459 D29 -2.99942 0.00011 0.00646 0.03201 0.03843 -2.96099 D30 -1.98329 0.00000 0.01062 0.03429 0.04494 -1.93835 D31 1.14650 -0.00008 0.00368 0.02902 0.03275 1.17925 D32 2.30415 0.00007 0.01052 0.03405 0.04449 2.34864 D33 -0.84925 -0.00001 0.00358 0.02878 0.03230 -0.81694 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.084878 0.001800 NO RMS Displacement 0.029750 0.001200 NO Predicted change in Energy=-5.257616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565784 0.191132 0.085700 2 6 0 -1.565744 -1.250111 -0.163138 3 6 0 -2.715662 -1.937845 -0.225022 4 6 0 -4.060157 -1.300539 -0.034765 5 6 0 -4.060201 0.241413 -0.042603 6 6 0 -2.715743 0.878796 0.147621 7 1 0 -0.597403 0.668204 0.220457 8 1 0 -0.597337 -1.727125 -0.297924 9 1 0 -2.737435 -3.012274 -0.395480 10 1 0 -4.747554 -1.668175 -0.825981 11 1 0 -4.486120 0.605690 -1.001465 12 1 0 -2.737576 1.953223 0.318085 13 1 0 -4.747600 0.609012 0.748627 14 1 0 -4.486034 -1.664838 0.924106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462566 0.000000 3 C 2.439530 1.341313 0.000000 4 C 2.908863 2.498223 1.500007 0.000000 5 C 2.498220 2.908864 2.567144 1.541972 0.000000 6 C 1.341313 2.439531 2.841184 2.567141 1.500004 7 H 1.087897 2.182833 3.387767 3.991460 3.498903 8 H 2.182834 1.087898 2.130028 3.498907 3.991461 9 H 3.444721 2.128864 1.088085 2.193113 3.529973 10 H 3.796293 3.276897 2.135991 1.110717 2.175468 11 H 3.143588 3.560250 3.194832 2.179371 1.110639 12 H 2.128864 3.444722 3.928849 3.529970 2.193109 13 H 3.276896 3.796296 3.400477 2.175469 1.110717 14 H 3.560254 3.143595 2.128202 1.110640 2.179371 6 7 8 9 10 6 C 0.000000 7 H 2.130028 0.000000 8 H 3.387768 2.450779 0.000000 9 H 3.928849 4.301748 2.498228 0.000000 10 H 3.400473 4.876213 4.184091 2.456117 0.000000 11 H 2.128197 4.076656 4.589077 4.063838 2.295561 12 H 1.088084 2.498228 4.301749 5.016506 4.296908 13 H 2.135987 4.184090 4.876217 4.296912 2.768568 14 H 3.194829 4.589081 4.076665 2.571865 1.769522 11 12 13 14 11 H 0.000000 12 H 2.571860 0.000000 13 H 1.769522 2.456108 0.000000 14 H 2.977100 4.063832 2.295562 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 1.280511 0.730114 0.041807 2 6 0 1.280543 -0.730060 -0.041808 3 6 0 0.130620 -1.420366 -0.025239 4 6 0 -1.213872 -0.765572 0.091416 5 6 0 -1.213904 0.765522 -0.091418 6 6 0 0.130557 1.420370 0.025243 7 1 0 2.248894 1.219394 0.121551 8 1 0 2.248948 -1.219298 -0.121555 9 1 0 0.108841 -2.507200 -0.072623 10 1 0 -1.901260 -1.220648 -0.652961 11 1 0 -1.639804 1.018593 -1.085442 12 1 0 0.108730 2.507203 0.072633 13 1 0 -1.901313 1.220571 0.652956 14 1 0 -1.639768 -1.018661 1.085438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0755582 4.9783255 2.6047481 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 132.6950122769 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001445 0.000000 -0.000021 Ang= 0.17 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(RPM6) = 0.314484158239E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0016 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 0.000191207 0.000027613 0.000218985 2 6 0.000191074 -0.000027548 -0.000218994 3 6 -0.000143096 -0.000051278 0.000579744 4 6 -0.000268608 -0.000178677 -0.000873112 5 6 -0.000270244 0.000177683 0.000872972 6 6 -0.000140878 0.000052141 -0.000579657 7 1 -0.000062843 -0.000048285 -0.000258855 8 1 -0.000063047 0.000048370 0.000259002 9 1 0.000108472 -0.000065593 -0.000406511 10 1 -0.000087237 0.000333354 0.000544843 11 1 0.000261836 0.000100873 -0.000378708 12 1 0.000108807 0.000065890 0.000406521 13 1 -0.000087636 -0.000333546 -0.000544704 14 1 0.000262193 -0.000100999 0.000378474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873112 RMS 0.000323904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444465 RMS 0.000149829 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.89D-05 DEPred=-5.26D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 3.1741D+00 7.3361D-01 Trust test= 1.69D+00 RLast= 2.45D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00893 0.01180 0.01375 0.01625 Eigenvalues --- 0.02263 0.02370 0.03440 0.05009 0.05270 Eigenvalues --- 0.05691 0.09674 0.09984 0.10474 0.12422 Eigenvalues --- 0.15974 0.15995 0.16000 0.16183 0.20124 Eigenvalues --- 0.20577 0.21733 0.21999 0.28485 0.31398 Eigenvalues --- 0.32510 0.32510 0.34269 0.34952 0.35064 Eigenvalues --- 0.35125 0.35809 0.37825 0.43034 0.54037 Eigenvalues --- 0.71591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.90124543D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70224 -0.11158 -0.59066 Iteration 1 RMS(Cart)= 0.07751060 RMS(Int)= 0.00307962 Iteration 2 RMS(Cart)= 0.00365716 RMS(Int)= 0.00119595 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00119594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76385 -0.00001 -0.00074 0.00203 0.00240 2.76625 R2 2.53471 0.00012 -0.00166 0.00130 0.00022 2.53494 R3 2.05583 -0.00011 -0.00006 -0.00008 -0.00015 2.05568 R4 2.53471 0.00012 -0.00166 0.00130 0.00022 2.53494 R5 2.05583 -0.00011 -0.00006 -0.00008 -0.00015 2.05568 R6 2.83460 0.00011 -0.00160 0.00035 -0.00172 2.83288 R7 2.05618 0.00013 -0.00203 -0.00037 -0.00240 2.05378 R8 2.91390 0.00003 -0.00126 -0.00038 -0.00279 2.91111 R9 2.09895 -0.00044 0.00545 0.00148 0.00692 2.10587 R10 2.09880 0.00026 -0.00492 -0.00190 -0.00682 2.09198 R11 2.83460 0.00011 -0.00159 0.00035 -0.00171 2.83288 R12 2.09880 0.00026 -0.00492 -0.00190 -0.00682 2.09198 R13 2.09895 -0.00044 0.00545 0.00148 0.00692 2.10587 R14 2.05618 0.00013 -0.00203 -0.00037 -0.00240 2.05378 A1 2.10957 0.00001 -0.00071 -0.00135 -0.00330 2.10627 A2 2.04113 -0.00006 0.00049 0.00027 0.00128 2.04241 A3 2.13248 0.00004 0.00028 0.00108 0.00188 2.13436 A4 2.10957 0.00001 -0.00071 -0.00135 -0.00330 2.10627 A5 2.04113 -0.00006 0.00049 0.00027 0.00128 2.04241 A6 2.13248 0.00004 0.00028 0.00108 0.00188 2.13436 A7 2.14686 -0.00002 -0.00258 -0.00448 -0.00999 2.13688 A8 2.13020 -0.00012 0.00206 0.00168 0.00495 2.13515 A9 2.00586 0.00015 0.00035 0.00262 0.00416 2.01002 A10 2.00892 0.00001 -0.00439 -0.00696 -0.01629 1.99263 A11 1.90047 0.00025 -0.00547 0.00297 -0.00105 1.89942 A12 1.89003 -0.00015 0.00706 0.00153 0.01018 1.90021 A13 1.90429 -0.00021 -0.00054 -0.00066 0.00029 1.90458 A14 1.90962 0.00007 0.00413 0.00320 0.00852 1.91814 A15 1.84328 0.00003 -0.00040 0.00053 -0.00047 1.84281 A16 2.00892 0.00001 -0.00439 -0.00696 -0.01629 1.99263 A17 1.90963 0.00007 0.00413 0.00320 0.00852 1.91814 A18 1.90429 -0.00021 -0.00054 -0.00066 0.00029 1.90459 A19 1.89003 -0.00015 0.00705 0.00153 0.01018 1.90021 A20 1.90047 0.00025 -0.00547 0.00297 -0.00105 1.89942 A21 1.84328 0.00003 -0.00040 0.00053 -0.00047 1.84281 A22 2.14687 -0.00002 -0.00258 -0.00448 -0.00999 2.13688 A23 2.13020 -0.00012 0.00206 0.00168 0.00495 2.13515 A24 2.00586 0.00015 0.00036 0.00262 0.00416 2.01002 D1 -0.09732 0.00004 -0.02808 -0.03254 -0.06034 -0.15767 D2 3.03965 0.00007 -0.04049 -0.03321 -0.07358 2.96607 D3 3.03965 0.00007 -0.04049 -0.03321 -0.07358 2.96607 D4 -0.10656 0.00010 -0.05289 -0.03387 -0.08682 -0.19338 D5 -0.01077 -0.00002 -0.00124 -0.00554 -0.00686 -0.01762 D6 -3.12669 -0.00018 0.01803 0.00335 0.02114 -3.10555 D7 3.13569 -0.00005 0.01183 -0.00484 0.00710 -3.14040 D8 0.01977 -0.00021 0.03110 0.00405 0.03509 0.05486 D9 -0.01076 -0.00002 -0.00123 -0.00554 -0.00684 -0.01760 D10 -3.12668 -0.00018 0.01804 0.00336 0.02115 -3.10553 D11 3.13570 -0.00005 0.01184 -0.00484 0.00711 -3.14038 D12 0.01977 -0.00021 0.03111 0.00406 0.03511 0.05488 D13 0.20458 -0.00002 0.05377 0.07368 0.12685 0.33144 D14 2.34863 -0.00010 0.04555 0.07018 0.11508 2.46371 D15 -1.93836 -0.00001 0.04600 0.07315 0.11935 -1.81901 D16 -2.96100 0.00012 0.03576 0.06536 0.10075 -2.86025 D17 -0.81695 0.00005 0.02754 0.06186 0.08897 -0.72798 D18 1.17924 0.00014 0.02799 0.06483 0.09324 1.27248 D19 -0.28585 0.00004 -0.07602 -0.10236 -0.17806 -0.46391 D20 1.84659 -0.00009 -0.06667 -0.10282 -0.16979 1.67680 D21 -2.42786 -0.00013 -0.06519 -0.10079 -0.16549 -2.59335 D22 -2.42786 -0.00013 -0.06519 -0.10079 -0.16549 -2.59335 D23 -0.29542 -0.00026 -0.05584 -0.10124 -0.15722 -0.45264 D24 1.71332 -0.00031 -0.05435 -0.09922 -0.15293 1.56040 D25 1.84659 -0.00009 -0.06667 -0.10282 -0.16978 1.67680 D26 -2.30416 -0.00022 -0.05732 -0.10327 -0.16151 -2.46568 D27 -0.29542 -0.00026 -0.05584 -0.10124 -0.15722 -0.45264 D28 0.20459 -0.00002 0.05379 0.07368 0.12687 0.33146 D29 -2.96099 0.00012 0.03577 0.06536 0.10076 -2.86023 D30 -1.93835 -0.00001 0.04601 0.07316 0.11936 -1.81899 D31 1.17925 0.00014 0.02800 0.06484 0.09326 1.27251 D32 2.34864 -0.00010 0.04557 0.07018 0.11509 2.46374 D33 -0.81694 0.00005 0.02756 0.06186 0.08899 -0.72795 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.234825 0.001800 NO RMS Displacement 0.077964 0.001200 NO Predicted change in Energy=-1.057334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572686 0.184706 0.121374 2 6 0 -1.572648 -1.243683 -0.198815 3 6 0 -2.722712 -1.931481 -0.259853 4 6 0 -4.053783 -1.298087 0.012817 5 6 0 -4.053829 0.238961 -0.090187 6 6 0 -2.722789 0.872433 0.182459 7 1 0 -0.608153 0.646528 0.320746 8 1 0 -0.608095 -1.705447 -0.398226 9 1 0 -2.751660 -2.998802 -0.462721 10 1 0 -4.802134 -1.711908 -0.701723 11 1 0 -4.398974 0.549282 -1.095219 12 1 0 -2.751798 1.939748 0.385348 13 1 0 -4.802193 0.652741 0.624363 14 1 0 -4.398895 -1.608426 1.017854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463836 0.000000 3 C 2.438472 1.341432 0.000000 4 C 2.892456 2.490738 1.499096 0.000000 5 C 2.490738 2.892455 2.551760 1.540495 0.000000 6 C 1.341432 2.438471 2.838587 2.551760 1.499096 7 H 1.087820 2.184741 3.384463 3.968465 3.493946 8 H 2.184742 1.087821 2.131160 3.493947 3.968463 9 H 3.444687 2.130765 1.086815 2.194104 3.509635 10 H 3.834576 3.301777 2.137161 1.114381 2.177114 11 H 3.098535 3.465023 3.108356 2.181667 1.107029 12 H 2.130766 3.444688 3.924736 3.509633 2.194105 13 H 3.301783 3.834580 3.432825 2.177116 1.114381 14 H 3.465034 3.098547 2.132250 1.107029 2.181665 6 7 8 9 10 6 C 0.000000 7 H 2.131160 0.000000 8 H 3.384463 2.459412 0.000000 9 H 3.924736 4.300799 2.504356 0.000000 10 H 3.432822 4.919059 4.205011 2.432624 0.000000 11 H 2.132248 4.047806 4.465464 3.962650 2.330312 12 H 1.086815 2.504357 4.300802 5.010839 4.326684 13 H 2.137163 4.205020 4.919065 4.326685 2.711101 14 H 3.108356 4.465479 4.047822 2.615078 1.769253 11 12 13 14 11 H 0.000000 12 H 2.615084 0.000000 13 H 1.769252 2.432620 0.000000 14 H 3.020063 3.962643 2.330313 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 1.275348 0.728799 0.067470 2 6 0 1.275345 -0.728804 -0.067474 3 6 0 0.125260 -1.418727 -0.040099 4 6 0 -1.205795 -0.755630 0.149331 5 6 0 -1.205791 0.755635 -0.149335 6 6 0 0.125265 1.418726 0.040109 7 1 0 2.239892 1.212292 0.206181 8 1 0 2.239886 -1.212301 -0.206196 9 1 0 0.096281 -2.503225 -0.104847 10 1 0 -1.954149 -1.257386 -0.506453 11 1 0 -1.550912 0.934928 -1.185800 12 1 0 0.096288 2.503223 0.104878 13 1 0 -1.954152 1.257395 0.506436 14 1 0 -1.550931 -0.934921 1.185791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0821750 5.0008281 2.6292189 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 132.8366610764 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003944 0.000000 0.000012 Ang= 0.45 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(RPM6) = 0.313647141628E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0016 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 0.000678510 -0.000354342 0.001201837 2 6 0.000678838 0.000354306 -0.001202306 3 6 0.000830538 -0.000879001 0.002812859 4 6 -0.002667213 -0.000545844 -0.005173454 5 6 -0.002666648 0.000546221 0.005173676 6 6 0.000830140 0.000879111 -0.002812950 7 1 -0.000052912 -0.000024966 -0.000833548 8 1 -0.000053234 0.000025070 0.000834104 9 1 0.000255849 -0.000263711 -0.001290943 10 1 0.000591213 0.001268392 0.001805703 11 1 0.000363823 0.000322200 -0.001790749 12 1 0.000255954 0.000263573 0.001290537 13 1 0.000591249 -0.001268569 -0.001805550 14 1 0.000363892 -0.000322440 0.001790784 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173676 RMS 0.001643804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025851 RMS 0.000643482 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -8.37D-05 DEPred=-1.06D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 3.1741D+00 1.9226D+00 Trust test= 7.92D-01 RLast= 6.41D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00898 0.01185 0.01383 0.01635 Eigenvalues --- 0.02295 0.02372 0.03514 0.05281 0.05320 Eigenvalues --- 0.05871 0.09533 0.09863 0.10542 0.12300 Eigenvalues --- 0.15971 0.15979 0.15998 0.16175 0.20041 Eigenvalues --- 0.20146 0.21394 0.21999 0.28328 0.31386 Eigenvalues --- 0.32510 0.32510 0.34289 0.34952 0.35064 Eigenvalues --- 0.35109 0.36000 0.38236 0.45865 0.53926 Eigenvalues --- 0.73163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.03647446D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81453 -4.16619 2.72744 0.62423 Iteration 1 RMS(Cart)= 0.04623868 RMS(Int)= 0.00249673 Iteration 2 RMS(Cart)= 0.00128616 RMS(Int)= 0.00230672 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00230672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76625 -0.00004 -0.00080 0.00057 -0.00237 2.76388 R2 2.53494 0.00072 0.00105 -0.00039 -0.00048 2.53446 R3 2.05568 -0.00021 -0.00041 -0.00030 -0.00071 2.05497 R4 2.53494 0.00072 0.00105 -0.00040 -0.00048 2.53446 R5 2.05568 -0.00021 -0.00041 -0.00030 -0.00071 2.05497 R6 2.83288 0.00167 0.00252 0.00077 0.00421 2.83709 R7 2.05378 0.00049 0.00287 -0.00104 0.00183 2.05561 R8 2.91111 0.00028 -0.00126 0.00422 0.00519 2.91630 R9 2.10587 -0.00203 -0.00965 -0.00002 -0.00967 2.09620 R10 2.09198 0.00160 0.00858 -0.00040 0.00818 2.10016 R11 2.83288 0.00167 0.00256 0.00071 0.00417 2.83706 R12 2.09198 0.00160 0.00858 -0.00040 0.00818 2.10016 R13 2.10587 -0.00203 -0.00965 -0.00003 -0.00968 2.09620 R14 2.05378 0.00049 0.00287 -0.00105 0.00183 2.05561 A1 2.10627 0.00014 0.00020 0.00076 0.00332 2.10959 A2 2.04241 -0.00020 -0.00039 -0.00068 -0.00208 2.04033 A3 2.13436 0.00007 0.00005 -0.00014 -0.00110 2.13326 A4 2.10627 0.00014 0.00020 0.00075 0.00331 2.10958 A5 2.04241 -0.00020 -0.00039 -0.00068 -0.00208 2.04034 A6 2.13436 0.00007 0.00005 -0.00013 -0.00110 2.13326 A7 2.13688 0.00002 0.00194 -0.00085 0.00671 2.14359 A8 2.13515 -0.00037 -0.00285 -0.00002 -0.00520 2.12995 A9 2.01002 0.00038 0.00089 0.00083 -0.00059 2.00943 A10 1.99263 -0.00001 0.00217 -0.00088 0.01082 2.00346 A11 1.89942 0.00082 0.01251 0.00011 0.00991 1.90933 A12 1.90021 -0.00047 -0.01092 -0.00148 -0.01560 1.88461 A13 1.90458 -0.00038 0.00255 0.00152 0.00121 1.90579 A14 1.91814 -0.00005 -0.00759 0.00009 -0.00984 1.90830 A15 1.84281 0.00012 0.00097 0.00076 0.00293 1.84574 A16 1.99263 -0.00001 0.00217 -0.00087 0.01083 2.00346 A17 1.91814 -0.00005 -0.00760 0.00010 -0.00984 1.90830 A18 1.90459 -0.00038 0.00255 0.00153 0.00121 1.90580 A19 1.90021 -0.00047 -0.01091 -0.00149 -0.01560 1.88461 A20 1.89942 0.00082 0.01252 0.00010 0.00990 1.90933 A21 1.84281 0.00012 0.00097 0.00076 0.00293 1.84574 A22 2.13688 0.00002 0.00193 -0.00083 0.00672 2.14359 A23 2.13515 -0.00037 -0.00286 -0.00002 -0.00520 2.12995 A24 2.01002 0.00038 0.00090 0.00081 -0.00060 2.00943 D1 -0.15767 0.00014 0.04358 0.00137 0.04453 -0.11313 D2 2.96607 0.00028 0.06133 -0.00220 0.05900 3.02506 D3 2.96607 0.00028 0.06133 -0.00219 0.05900 3.02507 D4 -0.19338 0.00042 0.07909 -0.00576 0.07346 -0.11992 D5 -0.01762 0.00013 0.00264 -0.00266 0.00013 -0.01749 D6 -3.10555 -0.00056 -0.02898 -0.00167 -0.03020 -3.13575 D7 -3.14040 -0.00001 -0.01605 0.00110 -0.01511 3.12768 D8 0.05486 -0.00070 -0.04767 0.00209 -0.04544 0.00942 D9 -0.01760 0.00013 0.00261 -0.00264 0.00012 -0.01748 D10 -3.10553 -0.00056 -0.02900 -0.00168 -0.03022 -3.13575 D11 -3.14038 -0.00002 -0.01608 0.00112 -0.01512 3.12769 D12 0.05488 -0.00070 -0.04769 0.00208 -0.04546 0.00942 D13 0.33144 -0.00051 -0.08557 0.00431 -0.08022 0.25122 D14 2.46371 -0.00040 -0.07048 0.00576 -0.06346 2.40025 D15 -1.81901 -0.00008 -0.06864 0.00593 -0.06312 -1.88213 D16 -2.86025 0.00011 -0.05599 0.00339 -0.05196 -2.91221 D17 -0.72798 0.00022 -0.04091 0.00484 -0.03521 -0.76319 D18 1.27248 0.00054 -0.03907 0.00501 -0.03487 1.23762 D19 -0.46391 0.00078 0.12031 -0.00499 0.11497 -0.34894 D20 1.67680 0.00011 0.10153 -0.00749 0.09475 1.77155 D21 -2.59335 0.00001 0.09997 -0.00566 0.09350 -2.49985 D22 -2.59335 0.00001 0.09997 -0.00567 0.09349 -2.49986 D23 -0.45264 -0.00066 0.08118 -0.00817 0.07327 -0.37937 D24 1.56040 -0.00076 0.07962 -0.00634 0.07202 1.63242 D25 1.67680 0.00011 0.10152 -0.00749 0.09475 1.77155 D26 -2.46568 -0.00055 0.08274 -0.00999 0.07453 -2.39115 D27 -0.45264 -0.00066 0.08117 -0.00816 0.07328 -0.37936 D28 0.33146 -0.00051 -0.08559 0.00432 -0.08023 0.25123 D29 -2.86023 0.00011 -0.05601 0.00338 -0.05198 -2.91221 D30 -1.81899 -0.00008 -0.06867 0.00594 -0.06314 -1.88213 D31 1.27251 0.00054 -0.03909 0.00500 -0.03489 1.23762 D32 2.46374 -0.00040 -0.07052 0.00578 -0.06348 2.40026 D33 -0.72795 0.00022 -0.04093 0.00484 -0.03523 -0.76319 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.141913 0.001800 NO RMS Displacement 0.046216 0.001200 NO Predicted change in Energy=-1.233546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568730 0.189066 0.097156 2 6 0 -1.568685 -1.248049 -0.174592 3 6 0 -2.717998 -1.936349 -0.238483 4 6 0 -4.060302 -1.300916 -0.018456 5 6 0 -4.060343 0.241792 -0.058911 6 6 0 -2.718085 0.877294 0.161081 7 1 0 -0.600729 0.661772 0.245663 8 1 0 -0.600657 -1.720692 -0.323129 9 1 0 -2.739785 -3.006188 -0.434032 10 1 0 -4.777895 -1.685507 -0.771856 11 1 0 -4.444676 0.584085 -1.043918 12 1 0 -2.739935 1.947132 0.356628 13 1 0 -4.777935 0.626349 0.694506 14 1 0 -4.444595 -1.643226 0.966561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462582 0.000000 3 C 2.439439 1.341179 0.000000 4 C 2.905399 2.497064 1.501321 0.000000 5 C 2.497054 2.905404 2.564846 1.543239 0.000000 6 C 1.341179 2.439443 2.841872 2.564835 1.501305 7 H 1.087442 2.181965 3.386364 3.986295 3.498297 8 H 2.181967 1.087443 2.129978 3.498310 3.986299 9 H 3.444297 2.128342 1.087782 2.196456 3.526183 10 H 3.816798 3.293497 2.142564 1.109262 2.176615 11 H 3.119159 3.519057 3.159545 2.180033 1.111357 12 H 2.128342 3.444300 3.928875 3.526169 2.196436 13 H 3.293485 3.816803 3.417781 2.176617 1.109260 14 H 3.519057 3.119176 2.125839 1.111358 2.180031 6 7 8 9 10 6 C 0.000000 7 H 2.129977 0.000000 8 H 3.386368 2.449420 0.000000 9 H 3.928876 4.300172 2.498133 0.000000 10 H 3.417768 4.898345 4.201417 2.451982 0.000000 11 H 2.125820 4.055241 4.539604 4.021028 2.310000 12 H 1.087781 2.498132 4.300175 5.016026 4.315416 13 H 2.142545 4.201400 4.898349 4.315435 2.737680 14 H 3.159535 4.539606 4.055263 2.593397 1.770585 11 12 13 14 11 H 0.000000 12 H 2.593370 0.000000 13 H 1.770584 2.451953 0.000000 14 H 3.000490 4.021014 2.309999 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 1.278748 0.729732 0.049454 2 6 0 1.278886 -0.729502 -0.049454 3 6 0 0.129616 -1.420588 -0.031054 4 6 0 -1.212731 -0.763582 0.111818 5 6 0 -1.212866 0.763366 -0.111819 6 6 0 0.129349 1.420606 0.031057 7 1 0 2.246716 1.216806 0.140707 8 1 0 2.246946 -1.216394 -0.140710 9 1 0 0.107899 -2.506092 -0.097984 10 1 0 -1.930282 -1.235088 -0.590510 11 1 0 -1.597194 0.986061 -1.130550 12 1 0 0.107429 2.506105 0.097984 13 1 0 -1.930499 1.234749 0.590505 14 1 0 -1.597029 -0.986342 1.130548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0742238 4.9812381 2.6102502 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 132.7165639879 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002474 0.000000 -0.000047 Ang= -0.28 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(RPM6) = 0.313118455449E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0016 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 0.000282181 -0.000043166 0.000212381 2 6 0.000280913 0.000043793 -0.000212216 3 6 -0.001002536 0.000195246 -0.000213399 4 6 0.000607575 0.000475078 0.000261735 5 6 0.000601093 -0.000479507 -0.000262683 6 6 -0.000993318 -0.000192315 0.000214006 7 1 0.000119850 0.000103042 -0.000079741 8 1 0.000119630 -0.000102874 0.000079940 9 1 -0.000100290 -0.000117479 -0.000068728 10 1 0.000012216 0.000231669 0.000307251 11 1 0.000080032 0.000059217 -0.000144723 12 1 -0.000099087 0.000118881 0.000069290 13 1 0.000010314 -0.000232086 -0.000306699 14 1 0.000081427 -0.000059498 0.000143586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002536 RMS 0.000316684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871872 RMS 0.000213160 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 7 8 9 10 DE= -5.29D-05 DEPred=-1.23D-04 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.63D-01 DXMaxT set to 1.92D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00021 0.00896 0.00970 0.01374 0.01541 Eigenvalues --- 0.01794 0.02371 0.03427 0.03467 0.05284 Eigenvalues --- 0.05511 0.08507 0.09453 0.09618 0.12377 Eigenvalues --- 0.15681 0.15996 0.16000 0.16157 0.18956 Eigenvalues --- 0.20103 0.20780 0.21624 0.21999 0.29837 Eigenvalues --- 0.31338 0.32510 0.32510 0.34229 0.34952 Eigenvalues --- 0.34988 0.35064 0.37112 0.40551 0.54008 Eigenvalues --- 0.69765 Use linear search instead of GDIIS. RFO step: Lambda=-6.48027654D-04 EMin=-2.09933515D-04 Quartic linear search produced a step of -0.38988. Iteration 1 RMS(Cart)= 0.10926590 RMS(Int)= 0.03322177 Iteration 2 RMS(Cart)= 0.03032413 RMS(Int)= 0.00225667 Iteration 3 RMS(Cart)= 0.00068834 RMS(Int)= 0.00215585 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00215585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76388 0.00024 0.00092 0.00073 0.00353 2.76742 R2 2.53446 0.00043 0.00019 0.00236 0.00355 2.53801 R3 2.05497 0.00014 0.00028 -0.00003 0.00024 2.05521 R4 2.53446 0.00043 0.00019 0.00237 0.00356 2.53802 R5 2.05497 0.00014 0.00028 -0.00004 0.00024 2.05521 R6 2.83709 -0.00069 -0.00164 0.00159 -0.00086 2.83623 R7 2.05561 0.00013 -0.00071 0.00115 0.00044 2.05605 R8 2.91630 -0.00087 -0.00202 -0.01636 -0.02036 2.89594 R9 2.09620 -0.00030 0.00377 -0.01668 -0.01291 2.08329 R10 2.10016 0.00012 -0.00319 0.01085 0.00766 2.10783 R11 2.83706 -0.00068 -0.00163 0.00187 -0.00056 2.83649 R12 2.10016 0.00012 -0.00319 0.01087 0.00769 2.10785 R13 2.09620 -0.00030 0.00377 -0.01666 -0.01288 2.08331 R14 2.05561 0.00013 -0.00071 0.00117 0.00046 2.05607 A1 2.10959 -0.00022 -0.00129 -0.00498 -0.00861 2.10097 A2 2.04033 0.00014 0.00081 0.00151 0.00340 2.04373 A3 2.13326 0.00009 0.00043 0.00356 0.00507 2.13833 A4 2.10958 -0.00022 -0.00129 -0.00494 -0.00857 2.10101 A5 2.04034 0.00014 0.00081 0.00149 0.00337 2.04371 A6 2.13326 0.00008 0.00043 0.00354 0.00505 2.13831 A7 2.14359 -0.00003 -0.00262 -0.01169 -0.01917 2.12442 A8 2.12995 0.00011 0.00203 0.00334 0.00788 2.13783 A9 2.00943 -0.00008 0.00023 0.00846 0.01118 2.02061 A10 2.00346 0.00021 -0.00422 -0.01811 -0.03110 1.97236 A11 1.90933 -0.00003 -0.00386 0.03100 0.02991 1.93925 A12 1.88461 -0.00002 0.00608 -0.01121 -0.00275 1.88186 A13 1.90579 -0.00024 -0.00047 -0.00478 -0.00189 1.90391 A14 1.90830 0.00003 0.00384 -0.00454 0.00086 1.90916 A15 1.84574 0.00003 -0.00114 0.00982 0.00750 1.85324 A16 2.00346 0.00021 -0.00422 -0.01813 -0.03112 1.97234 A17 1.90830 0.00003 0.00384 -0.00458 0.00083 1.90913 A18 1.90580 -0.00024 -0.00047 -0.00482 -0.00192 1.90387 A19 1.88461 -0.00001 0.00608 -0.01116 -0.00270 1.88191 A20 1.90933 -0.00003 -0.00386 0.03106 0.02998 1.93930 A21 1.84574 0.00003 -0.00114 0.00981 0.00748 1.85323 A22 2.14359 -0.00003 -0.00262 -0.01174 -0.01922 2.12437 A23 2.12995 0.00011 0.00203 0.00332 0.00786 2.13781 A24 2.00943 -0.00008 0.00023 0.00853 0.01125 2.02067 D1 -0.11313 -0.00007 -0.01736 -0.08246 -0.09889 -0.21203 D2 3.02506 0.00000 -0.02300 -0.05459 -0.07714 2.94793 D3 3.02507 0.00000 -0.02300 -0.05461 -0.07716 2.94791 D4 -0.11992 0.00008 -0.02864 -0.02674 -0.05540 -0.17533 D5 -0.01749 0.00001 -0.00005 -0.00373 -0.00373 -0.02122 D6 -3.13575 0.00004 0.01177 -0.00964 0.00152 -3.13423 D7 3.12768 -0.00007 0.00589 -0.03308 -0.02667 3.10101 D8 0.00942 -0.00004 0.01772 -0.03900 -0.02142 -0.01200 D9 -0.01748 0.00001 -0.00005 -0.00380 -0.00379 -0.02128 D10 -3.13575 0.00004 0.01178 -0.00962 0.00156 -3.13419 D11 3.12769 -0.00007 0.00590 -0.03318 -0.02676 3.10093 D12 0.00942 -0.00004 0.01772 -0.03899 -0.02140 -0.01198 D13 0.25122 0.00017 0.03127 0.15947 0.18959 0.44081 D14 2.40025 -0.00001 0.02474 0.16432 0.18745 2.58769 D15 -1.88213 0.00000 0.02461 0.18597 0.21075 -1.67138 D16 -2.91221 0.00015 0.02026 0.16488 0.18456 -2.72765 D17 -0.76319 -0.00003 0.01373 0.16972 0.18242 -0.58077 D18 1.23762 -0.00002 0.01359 0.19138 0.20572 1.44334 D19 -0.34894 -0.00031 -0.04482 -0.22552 -0.26970 -0.61864 D20 1.77155 -0.00015 -0.03694 -0.25611 -0.29353 1.47802 D21 -2.49985 -0.00024 -0.03645 -0.24958 -0.28519 -2.78505 D22 -2.49986 -0.00024 -0.03645 -0.24954 -0.28516 -2.78501 D23 -0.37937 -0.00008 -0.02857 -0.28013 -0.30898 -0.68835 D24 1.63242 -0.00016 -0.02808 -0.27360 -0.30065 1.33177 D25 1.77155 -0.00015 -0.03694 -0.25613 -0.29355 1.47800 D26 -2.39115 0.00000 -0.02906 -0.28672 -0.31737 -2.70852 D27 -0.37936 -0.00008 -0.02857 -0.28019 -0.30904 -0.68840 D28 0.25123 0.00017 0.03128 0.15939 0.18951 0.44074 D29 -2.91221 0.00015 0.02027 0.16489 0.18458 -2.72763 D30 -1.88213 0.00000 0.02462 0.18591 0.21070 -1.67143 D31 1.23762 -0.00002 0.01360 0.19141 0.20577 1.44338 D32 2.40026 -0.00001 0.02475 0.16422 0.18735 2.58761 D33 -0.76319 -0.00003 0.01374 0.16972 0.18242 -0.58076 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.432781 0.001800 NO RMS Displacement 0.132745 0.001200 NO Predicted change in Energy=-5.408990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583055 0.176596 0.155251 2 6 0 -1.583071 -1.235541 -0.232681 3 6 0 -2.735230 -1.922960 -0.294369 4 6 0 -4.051163 -1.290298 0.052991 5 6 0 -4.051247 0.231155 -0.130376 6 6 0 -2.735226 0.863987 0.216946 7 1 0 -0.618573 0.631823 0.368217 8 1 0 -0.618590 -1.690767 -0.445641 9 1 0 -2.774352 -2.974288 -0.571776 10 1 0 -4.870412 -1.725238 -0.542838 11 1 0 -4.277362 0.475747 -1.194904 12 1 0 -2.774359 1.915316 0.494389 13 1 0 -4.870545 0.665980 0.465490 14 1 0 -4.277164 -1.534948 1.117518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464453 0.000000 3 C 2.436760 1.343064 0.000000 4 C 2.872941 2.485173 1.500867 0.000000 5 C 2.485262 2.872900 2.529626 1.532464 0.000000 6 C 1.343060 2.436728 2.833464 2.529727 1.501007 7 H 1.087571 2.185951 3.383219 3.946719 3.491759 8 H 2.185934 1.087569 2.134704 3.491643 3.946684 9 H 3.446133 2.134802 1.088015 2.203725 3.478529 10 H 3.861478 3.338055 2.158665 1.102431 2.160701 11 H 3.028481 3.333704 2.990473 2.174241 1.115424 12 H 2.134799 3.446113 3.918678 3.478653 2.203899 13 H 3.338163 3.861439 3.440868 2.160687 1.102442 14 H 3.333701 3.028336 2.126391 1.115413 2.174258 6 7 8 9 10 6 C 0.000000 7 H 2.134713 0.000000 8 H 3.383184 2.461054 0.000000 9 H 3.918670 4.305230 2.512101 0.000000 10 H 3.440985 4.946098 4.253073 2.440170 0.000000 11 H 2.126555 3.981763 4.317614 3.814455 2.370913 12 H 1.088025 2.512108 4.305209 5.004492 4.326998 13 H 2.158835 4.253222 4.946063 4.326835 2.595120 14 H 2.990567 4.317595 3.981571 2.680272 1.773397 11 12 13 14 11 H 0.000000 12 H 2.680501 0.000000 13 H 1.773404 2.440425 0.000000 14 H 3.064341 3.814581 2.370934 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 1.270156 0.725698 0.089868 2 6 0 1.268958 -0.727682 -0.089878 3 6 0 0.116238 -1.415860 -0.051570 4 6 0 -1.199147 -0.738562 0.200684 5 6 0 -1.198021 0.740410 -0.200670 6 6 0 0.118548 1.415726 0.051548 7 1 0 2.235028 1.206140 0.234809 8 1 0 2.233048 -1.209694 -0.234793 9 1 0 0.076236 -2.496212 -0.174104 10 1 0 -2.018811 -1.254388 -0.326030 11 1 0 -1.424054 0.828750 -1.289374 12 1 0 0.080294 2.496148 0.174117 13 1 0 -2.016904 1.257464 0.326080 14 1 0 -1.425230 -0.826590 1.289392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1085762 5.0156145 2.6631751 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 133.0475036662 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007141 -0.000006 0.000440 Ang= 0.82 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(RPM6) = 0.312135686284E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0016 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 -0.000227406 0.001330945 -0.001908659 2 6 -0.000215151 -0.001335347 0.001906808 3 6 0.001074208 -0.001432430 -0.001267497 4 6 0.000669672 -0.003087051 0.002937457 5 6 0.000725469 0.003126962 -0.002923816 6 6 0.000995680 0.001402946 0.001255149 7 1 -0.000424351 -0.000277111 0.000621215 8 1 -0.000422405 0.000276037 -0.000623372 9 1 0.000167633 0.000614684 0.000316900 10 1 -0.001238963 -0.002199111 -0.001087394 11 1 -0.000014386 0.000382676 0.001142090 12 1 0.000157466 -0.000626387 -0.000323629 13 1 -0.001222524 0.002202203 0.001085148 14 1 -0.000024944 -0.000379016 -0.001130400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003126962 RMS 0.001362783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269978 RMS 0.000981398 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 Update second derivatives using D2CorX and points 10 11 DE= -9.83D-05 DEPred=-5.41D-04 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.13D+00 DXMaxT set to 1.92D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00905 0.00989 0.01384 0.01568 Eigenvalues --- 0.02149 0.02375 0.03615 0.03923 0.05360 Eigenvalues --- 0.06262 0.09253 0.09302 0.10072 0.12123 Eigenvalues --- 0.15818 0.15993 0.15998 0.16169 0.19882 Eigenvalues --- 0.19962 0.21059 0.21998 0.29653 0.30166 Eigenvalues --- 0.32510 0.32510 0.32554 0.34952 0.34975 Eigenvalues --- 0.35064 0.35556 0.38526 0.53778 0.55263 Eigenvalues --- 0.78724 RFO step: Lambda=-2.11892552D-04 EMin= 5.13778076D-04 Quartic linear search produced a step of -0.36097. Iteration 1 RMS(Cart)= 0.00893075 RMS(Int)= 0.00086420 Iteration 2 RMS(Cart)= 0.00005728 RMS(Int)= 0.00086264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76742 0.00105 -0.00128 0.00549 0.00349 2.77091 R2 2.53801 -0.00041 -0.00128 0.00111 -0.00056 2.53745 R3 2.05521 -0.00037 -0.00009 -0.00115 -0.00124 2.05397 R4 2.53802 -0.00042 -0.00129 0.00111 -0.00058 2.53745 R5 2.05521 -0.00037 -0.00009 -0.00115 -0.00123 2.05398 R6 2.83623 0.00085 0.00031 0.00140 0.00201 2.83824 R7 2.05605 -0.00068 -0.00016 -0.00238 -0.00254 2.05351 R8 2.89594 0.00627 0.00735 0.01393 0.02207 2.91800 R9 2.08329 0.00238 0.00466 0.00583 0.01049 2.09378 R10 2.10783 -0.00099 -0.00277 -0.00446 -0.00722 2.10060 R11 2.83649 0.00075 0.00020 0.00107 0.00157 2.83807 R12 2.10785 -0.00100 -0.00277 -0.00448 -0.00726 2.10059 R13 2.08331 0.00236 0.00465 0.00581 0.01046 2.09377 R14 2.05607 -0.00069 -0.00017 -0.00241 -0.00257 2.05350 A1 2.10097 0.00086 0.00311 -0.00029 0.00370 2.10467 A2 2.04373 -0.00035 -0.00123 -0.00022 -0.00200 2.04173 A3 2.13833 -0.00050 -0.00183 0.00081 -0.00157 2.13676 A4 2.10101 0.00084 0.00309 -0.00034 0.00363 2.10464 A5 2.04371 -0.00034 -0.00122 -0.00019 -0.00196 2.04174 A6 2.13831 -0.00049 -0.00182 0.00084 -0.00154 2.13677 A7 2.12442 -0.00035 0.00692 -0.01048 -0.00162 2.12280 A8 2.13783 0.00004 -0.00284 0.00380 -0.00004 2.13779 A9 2.02061 0.00030 -0.00403 0.00641 0.00140 2.02201 A10 1.97236 -0.00049 0.01122 -0.01633 -0.00160 1.97076 A11 1.93925 -0.00061 -0.01080 0.00036 -0.01150 1.92775 A12 1.88186 -0.00013 0.00099 0.00183 0.00184 1.88371 A13 1.90391 0.00123 0.00068 0.00864 0.00794 1.91184 A14 1.90916 0.00042 -0.00031 0.00915 0.00823 1.91739 A15 1.85324 -0.00043 -0.00271 -0.00275 -0.00503 1.84821 A16 1.97234 -0.00048 0.01123 -0.01630 -0.00157 1.97077 A17 1.90913 0.00042 -0.00030 0.00919 0.00828 1.91741 A18 1.90387 0.00124 0.00069 0.00869 0.00799 1.91186 A19 1.88191 -0.00014 0.00097 0.00177 0.00177 1.88368 A20 1.93930 -0.00062 -0.01082 0.00028 -0.01159 1.92771 A21 1.85323 -0.00043 -0.00270 -0.00273 -0.00501 1.84822 A22 2.12437 -0.00033 0.00694 -0.01042 -0.00155 2.12282 A23 2.13781 0.00005 -0.00284 0.00382 -0.00001 2.13780 A24 2.02067 0.00028 -0.00406 0.00634 0.00130 2.02197 D1 -0.21203 0.00018 0.03570 -0.01666 0.01868 -0.19335 D2 2.94793 -0.00027 0.02784 -0.03460 -0.00692 2.94101 D3 2.94791 -0.00027 0.02785 -0.03459 -0.00690 2.94101 D4 -0.17533 -0.00073 0.02000 -0.05253 -0.03249 -0.20781 D5 -0.02122 -0.00045 0.00135 -0.01662 -0.01526 -0.03648 D6 -3.13423 -0.00022 -0.00055 -0.00515 -0.00542 -3.13965 D7 3.10101 0.00003 0.00963 0.00230 0.01174 3.11275 D8 -0.01200 0.00026 0.00773 0.01377 0.02158 0.00958 D9 -0.02128 -0.00045 0.00137 -0.01653 -0.01515 -0.03643 D10 -3.13419 -0.00023 -0.00056 -0.00519 -0.00548 -3.13967 D11 3.10093 0.00003 0.00966 0.00240 0.01187 3.11280 D12 -0.01198 0.00026 0.00772 0.01374 0.02154 0.00956 D13 0.44081 -0.00010 -0.06844 0.07291 0.00497 0.44578 D14 2.58769 0.00070 -0.06766 0.07250 0.00553 2.59323 D15 -1.67138 -0.00023 -0.07608 0.07046 -0.00564 -1.67702 D16 -2.72765 -0.00032 -0.06662 0.06228 -0.00411 -2.73175 D17 -0.58077 0.00048 -0.06585 0.06187 -0.00354 -0.58431 D18 1.44334 -0.00044 -0.07426 0.05982 -0.01472 1.42862 D19 -0.61864 0.00016 0.09736 -0.09757 -0.00043 -0.61907 D20 1.47802 -0.00003 0.10596 -0.09959 0.00657 1.48459 D21 -2.78505 0.00038 0.10295 -0.09293 0.00973 -2.77531 D22 -2.78501 0.00038 0.10293 -0.09297 0.00968 -2.77533 D23 -0.68835 0.00018 0.11153 -0.09499 0.01668 -0.67167 D24 1.33177 0.00059 0.10853 -0.08832 0.01984 1.35161 D25 1.47800 -0.00003 0.10596 -0.09956 0.00661 1.48461 D26 -2.70852 -0.00023 0.11456 -0.10158 0.01361 -2.69491 D27 -0.68840 0.00019 0.11156 -0.09492 0.01677 -0.67163 D28 0.44074 -0.00010 -0.06841 0.07303 0.00511 0.44585 D29 -2.72763 -0.00031 -0.06663 0.06226 -0.00413 -2.73176 D30 -1.67143 -0.00023 -0.07606 0.07055 -0.00554 -1.67697 D31 1.44338 -0.00045 -0.07428 0.05978 -0.01478 1.42861 D32 2.58761 0.00070 -0.06763 0.07264 0.00570 2.59331 D33 -0.58076 0.00048 -0.06585 0.06187 -0.00354 -0.58430 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.033254 0.001800 NO RMS Displacement 0.008929 0.001200 NO Predicted change in Energy=-9.254029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583789 0.179242 0.148872 2 6 0 -1.583720 -1.238241 -0.226329 3 6 0 -2.734207 -1.927372 -0.293274 4 6 0 -4.051861 -1.295986 0.054489 5 6 0 -4.051882 0.236871 -0.131838 6 6 0 -2.734332 0.868275 0.215888 7 1 0 -0.620432 0.630323 0.372155 8 1 0 -0.620330 -1.689229 -0.449665 9 1 0 -2.769829 -2.978627 -0.566122 10 1 0 -4.866528 -1.742691 -0.549165 11 1 0 -4.283443 0.488707 -1.189467 12 1 0 -2.770036 1.919525 0.488721 13 1 0 -4.866532 0.683577 0.471826 14 1 0 -4.283426 -1.547809 1.112127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466300 0.000000 3 C 2.440651 1.342759 0.000000 4 C 2.876905 2.484736 1.501932 0.000000 5 C 2.484674 2.876927 2.538952 1.544140 0.000000 6 C 1.342761 2.440672 2.841635 2.538889 1.501840 7 H 1.086916 2.185782 3.384176 3.947947 3.490511 8 H 2.185792 1.086917 2.132990 3.490590 3.947965 9 H 3.448194 2.133367 1.086670 2.204551 3.488795 10 H 3.867488 3.336993 2.155547 1.107983 2.180935 11 H 3.029034 3.346414 3.006780 2.187735 1.111584 12 H 2.133369 3.448207 3.925737 3.488716 2.204438 13 H 3.336923 3.867514 3.456768 2.180947 1.107976 14 H 3.346432 3.029144 2.125864 1.111592 2.187726 6 7 8 9 10 6 C 0.000000 7 H 2.132983 0.000000 8 H 3.384198 2.460836 0.000000 9 H 3.925743 4.304044 2.509274 0.000000 10 H 3.456691 4.950693 4.247700 2.433921 0.000000 11 H 2.125756 3.984516 4.325403 3.834317 2.393557 12 H 1.086664 2.509268 4.304057 5.010447 4.345609 13 H 2.155433 4.247603 4.950716 4.345715 2.632338 14 H 3.006726 4.325430 3.984654 2.674834 1.771405 11 12 13 14 11 H 0.000000 12 H 2.674688 0.000000 13 H 1.771401 2.433751 0.000000 14 H 3.073228 3.834239 2.393550 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 1.268486 0.728970 0.085173 2 6 0 1.269427 -0.727401 -0.085172 3 6 0 0.119351 -1.419744 -0.053722 4 6 0 -1.198711 -0.746198 0.200929 5 6 0 -1.199609 0.744731 -0.200941 6 6 0 0.117533 1.419858 0.053744 7 1 0 2.231555 1.207735 0.242242 8 1 0 2.233105 -1.204935 -0.242253 9 1 0 0.084374 -2.499093 -0.174697 10 1 0 -2.013050 -1.274496 -0.333281 11 1 0 -1.431198 0.843863 -1.283604 12 1 0 0.081184 2.499156 0.174703 13 1 0 -2.014587 1.272062 0.333234 14 1 0 -1.430247 -0.845592 1.283587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0736358 5.0173004 2.6534322 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 132.9227260301 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000692 0.000008 -0.000707 Ang= -0.11 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(RPM6) = 0.310887073647E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0016 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 -0.000354139 -0.000714546 0.000419294 2 6 -0.000363670 0.000716674 -0.000417014 3 6 0.000610396 0.000369900 0.000526702 4 6 -0.000496522 0.001639050 -0.001492833 5 6 -0.000534335 -0.001664531 0.001484392 6 6 0.000661162 -0.000350194 -0.000519998 7 1 0.000058536 -0.000009352 -0.000034882 8 1 0.000057344 0.000009934 0.000035950 9 1 -0.000001489 0.000076219 0.000041966 10 1 0.000351429 0.000532720 0.000221955 11 1 -0.000170597 -0.000538193 -0.000070379 12 1 0.000005026 -0.000068624 -0.000037358 13 1 0.000340430 -0.000535135 -0.000220497 14 1 -0.000163572 0.000536081 0.000062702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664531 RMS 0.000602417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877623 RMS 0.000418376 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 11 12 DE= -1.25D-04 DEPred=-9.25D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 3.2335D+00 2.4739D-01 Trust test= 1.35D+00 RLast= 8.25D-02 DXMaxT set to 1.92D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00908 0.00971 0.01384 0.01564 Eigenvalues --- 0.02165 0.02375 0.03615 0.04098 0.05324 Eigenvalues --- 0.06533 0.09142 0.09327 0.10603 0.12118 Eigenvalues --- 0.15810 0.15988 0.16000 0.16187 0.19889 Eigenvalues --- 0.19900 0.21043 0.21999 0.29126 0.31309 Eigenvalues --- 0.32510 0.32510 0.33667 0.34952 0.35001 Eigenvalues --- 0.35064 0.35339 0.39149 0.44813 0.53812 Eigenvalues --- 0.72815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.43743237D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75588 0.24412 Iteration 1 RMS(Cart)= 0.05246170 RMS(Int)= 0.00146682 Iteration 2 RMS(Cart)= 0.00171426 RMS(Int)= 0.00039615 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00039615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77091 -0.00100 -0.00085 -0.00335 -0.00385 2.76705 R2 2.53745 -0.00045 0.00014 -0.00123 -0.00090 2.53655 R3 2.05397 0.00004 0.00030 0.00058 0.00089 2.05486 R4 2.53745 -0.00045 0.00014 -0.00123 -0.00089 2.53655 R5 2.05398 0.00004 0.00030 0.00058 0.00088 2.05486 R6 2.83824 0.00015 -0.00049 -0.00111 -0.00174 2.83650 R7 2.05351 -0.00008 0.00062 0.00038 0.00100 2.05451 R8 2.91800 -0.00288 -0.00539 -0.00216 -0.00795 2.91005 R9 2.09378 -0.00059 -0.00256 0.00242 -0.00014 2.09364 R10 2.10060 -0.00003 0.00176 -0.00139 0.00038 2.10098 R11 2.83807 0.00021 -0.00038 -0.00097 -0.00149 2.83657 R12 2.10059 -0.00002 0.00177 -0.00137 0.00040 2.10099 R13 2.09377 -0.00059 -0.00255 0.00243 -0.00012 2.09365 R14 2.05350 -0.00008 0.00063 0.00039 0.00102 2.05452 A1 2.10467 -0.00019 -0.00090 0.00231 0.00104 2.10572 A2 2.04173 0.00005 0.00049 -0.00044 0.00026 2.04199 A3 2.13676 0.00014 0.00038 -0.00188 -0.00128 2.13548 A4 2.10464 -0.00018 -0.00089 0.00233 0.00108 2.10573 A5 2.04174 0.00005 0.00048 -0.00045 0.00024 2.04198 A6 2.13677 0.00013 0.00038 -0.00189 -0.00130 2.13547 A7 2.12280 0.00013 0.00040 0.01050 0.01003 2.13282 A8 2.13779 -0.00006 0.00001 -0.00359 -0.00315 2.13464 A9 2.02201 -0.00007 -0.00034 -0.00674 -0.00666 2.01536 A10 1.97076 0.00011 0.00039 0.01745 0.01622 1.98698 A11 1.92775 0.00024 0.00281 -0.01190 -0.00860 1.91915 A12 1.88371 0.00020 -0.00045 0.00393 0.00401 1.88772 A13 1.91184 -0.00023 -0.00194 -0.00305 -0.00436 1.90748 A14 1.91739 -0.00046 -0.00201 -0.00322 -0.00500 1.91239 A15 1.84821 0.00015 0.00123 -0.00455 -0.00354 1.84467 A16 1.97077 0.00011 0.00038 0.01744 0.01620 1.98697 A17 1.91741 -0.00047 -0.00202 -0.00323 -0.00503 1.91238 A18 1.91186 -0.00024 -0.00195 -0.00307 -0.00440 1.90747 A19 1.88368 0.00021 -0.00043 0.00396 0.00405 1.88773 A20 1.92771 0.00024 0.00283 -0.01187 -0.00855 1.91916 A21 1.84822 0.00015 0.00122 -0.00456 -0.00356 1.84467 A22 2.12282 0.00012 0.00038 0.01048 0.00999 2.13281 A23 2.13780 -0.00006 0.00000 -0.00359 -0.00316 2.13464 A24 2.02197 -0.00005 -0.00032 -0.00671 -0.00660 2.01537 D1 -0.19335 -0.00007 -0.00456 0.02633 0.02185 -0.17150 D2 2.94101 0.00005 0.00169 0.02613 0.02782 2.96883 D3 2.94101 0.00005 0.00168 0.02614 0.02782 2.96883 D4 -0.20781 0.00018 0.00793 0.02594 0.03379 -0.17402 D5 -0.03648 0.00025 0.00373 0.01193 0.01558 -0.02090 D6 -3.13965 0.00016 0.00132 0.00630 0.00745 -3.13220 D7 3.11275 0.00012 -0.00287 0.01212 0.00928 3.12202 D8 0.00958 0.00003 -0.00527 0.00649 0.00114 0.01072 D9 -0.03643 0.00025 0.00370 0.01188 0.01551 -0.02092 D10 -3.13967 0.00017 0.00134 0.00632 0.00749 -3.13218 D11 3.11280 0.00012 -0.00290 0.01208 0.00920 3.12200 D12 0.00956 0.00004 -0.00526 0.00652 0.00118 0.01074 D13 0.44578 -0.00012 -0.00121 -0.07877 -0.08021 0.36557 D14 2.59323 -0.00017 -0.00135 -0.07907 -0.08073 2.51250 D15 -1.67702 0.00025 0.00138 -0.08863 -0.08728 -1.76431 D16 -2.73175 -0.00005 0.00100 -0.07353 -0.07266 -2.80442 D17 -0.58431 -0.00010 0.00086 -0.07383 -0.07318 -0.65749 D18 1.42862 0.00033 0.00359 -0.08339 -0.07973 1.34889 D19 -0.61907 0.00025 0.00011 0.10786 0.10799 -0.51108 D20 1.48459 0.00025 -0.00160 0.12229 0.12053 1.60512 D21 -2.77531 0.00003 -0.00238 0.11319 0.11093 -2.66438 D22 -2.77533 0.00004 -0.00236 0.11321 0.11096 -2.66437 D23 -0.67167 0.00004 -0.00407 0.12764 0.12350 -0.54817 D24 1.35161 -0.00018 -0.00484 0.11854 0.11390 1.46551 D25 1.48461 0.00025 -0.00161 0.12228 0.12051 1.60511 D26 -2.69491 0.00026 -0.00332 0.13671 0.13304 -2.56187 D27 -0.67163 0.00004 -0.00409 0.12761 0.12345 -0.54819 D28 0.44585 -0.00013 -0.00125 -0.07883 -0.08030 0.36555 D29 -2.73176 -0.00005 0.00101 -0.07352 -0.07265 -2.80441 D30 -1.67697 0.00025 0.00135 -0.08868 -0.08736 -1.76433 D31 1.42861 0.00033 0.00361 -0.08337 -0.07970 1.34890 D32 2.59331 -0.00018 -0.00139 -0.07914 -0.08084 2.51247 D33 -0.58430 -0.00010 0.00086 -0.07383 -0.07318 -0.65748 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.174525 0.001800 NO RMS Displacement 0.052359 0.001200 NO Predicted change in Energy=-7.463266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575789 0.182764 0.130736 2 6 0 -1.575767 -1.241735 -0.208175 3 6 0 -2.726285 -1.930340 -0.270324 4 6 0 -4.054604 -1.296878 0.025190 5 6 0 -4.054661 0.237748 -0.102558 6 6 0 -2.726338 0.871314 0.192911 7 1 0 -0.610570 0.643508 0.326884 8 1 0 -0.610534 -1.702437 -0.404347 9 1 0 -2.756863 -2.990162 -0.510846 10 1 0 -4.831906 -1.719677 -0.641520 11 1 0 -4.354109 0.525605 -1.133847 12 1 0 -2.756960 1.931134 0.433448 13 1 0 -4.831979 0.660483 0.564178 14 1 0 -4.353983 -1.584764 1.056487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464260 0.000000 3 C 2.439200 1.342286 0.000000 4 C 2.888772 2.490408 1.501011 0.000000 5 C 2.490433 2.888761 2.548202 1.539934 0.000000 6 C 1.342285 2.439192 2.839692 2.548230 1.501049 7 H 1.087385 2.184498 3.384908 3.964528 3.494399 8 H 2.184494 1.087385 2.132207 3.494367 3.964519 9 H 3.445870 2.131571 1.087202 2.199699 3.502911 10 H 3.849409 3.319436 2.148442 1.107907 2.173960 11 H 3.071770 3.420460 3.070366 2.180485 1.111794 12 H 2.131571 3.445866 3.925203 3.502944 2.199747 13 H 3.319467 3.849400 3.441323 2.173956 1.107910 14 H 3.420458 3.071730 2.128204 1.111791 2.180489 6 7 8 9 10 6 C 0.000000 7 H 2.132210 0.000000 8 H 3.384899 2.457266 0.000000 9 H 3.925201 4.302548 2.505256 0.000000 10 H 3.441354 4.933773 4.228065 2.436598 0.000000 11 H 2.128248 4.020164 4.417092 3.911514 2.347758 12 H 1.087205 2.505259 4.302544 5.011072 4.334671 13 H 2.148490 4.228107 4.933765 4.334627 2.668121 14 H 3.070392 4.417087 4.020112 2.642436 1.769135 11 12 13 14 11 H 0.000000 12 H 2.642501 0.000000 13 H 1.769135 2.436668 0.000000 14 H 3.041582 3.911547 2.347762 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 1.274111 0.728158 0.073384 2 6 0 1.273768 -0.728728 -0.073385 3 6 0 0.123075 -1.419198 -0.043573 4 6 0 -1.205079 -0.751772 0.165193 5 6 0 -1.204751 0.752304 -0.165188 6 6 0 0.123736 1.419157 0.043565 7 1 0 2.239449 1.210623 0.206636 8 1 0 2.238882 -1.211642 -0.206633 9 1 0 0.092226 -2.501564 -0.141246 10 1 0 -1.982498 -1.259155 -0.439490 11 1 0 -1.504143 0.900757 -1.225572 12 1 0 0.093386 2.501539 0.141251 13 1 0 -1.981951 1.260020 0.439502 14 1 0 -1.504514 -0.900101 1.225578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832065 5.0002167 2.6356531 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 132.8582302468 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002633 -0.000005 0.000424 Ang= -0.31 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(RPM6) = 0.310795655623E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0016 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 -0.000220462 0.000114950 -0.000188328 2 6 -0.000216715 -0.000115691 0.000187363 3 6 0.000382652 0.000062983 -0.000008873 4 6 -0.000325987 -0.000507916 -0.000089283 5 6 -0.000310548 0.000518987 0.000091934 6 6 0.000361329 -0.000071395 0.000007271 7 1 -0.000056206 -0.000035608 -0.000054820 8 1 -0.000055671 0.000035328 0.000054474 9 1 0.000057396 -0.000007864 -0.000078097 10 1 -0.000171809 -0.000008132 -0.000024962 11 1 0.000335785 0.000019559 -0.000146861 12 1 0.000054636 0.000004567 0.000076095 13 1 -0.000167084 0.000009046 0.000024180 14 1 0.000332683 -0.000018814 0.000149906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518987 RMS 0.000194286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590134 RMS 0.000116693 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 9 11 12 13 DE= -9.14D-06 DEPred=-7.46D-05 R= 1.22D-01 Trust test= 1.22D-01 RLast= 4.55D-01 DXMaxT set to 1.92D+00 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00901 0.00983 0.01380 0.01585 Eigenvalues --- 0.02149 0.02373 0.03538 0.03559 0.05305 Eigenvalues --- 0.06028 0.09190 0.09470 0.10746 0.12251 Eigenvalues --- 0.15795 0.15993 0.16000 0.16179 0.20004 Eigenvalues --- 0.20060 0.21287 0.21998 0.29143 0.31107 Eigenvalues --- 0.32510 0.32510 0.33701 0.34922 0.34953 Eigenvalues --- 0.35064 0.35259 0.39025 0.43145 0.53889 Eigenvalues --- 0.73919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.48490184D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52985 0.35803 0.11213 Iteration 1 RMS(Cart)= 0.02500231 RMS(Int)= 0.00035314 Iteration 2 RMS(Cart)= 0.00039672 RMS(Int)= 0.00010333 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76705 -0.00007 0.00142 -0.00054 0.00079 2.76784 R2 2.53655 -0.00029 0.00049 -0.00040 0.00004 2.53659 R3 2.05486 -0.00007 -0.00028 -0.00014 -0.00041 2.05445 R4 2.53655 -0.00029 0.00049 -0.00040 0.00004 2.53659 R5 2.05486 -0.00007 -0.00028 -0.00014 -0.00041 2.05445 R6 2.83650 0.00017 0.00059 0.00059 0.00122 2.83772 R7 2.05451 0.00002 -0.00019 -0.00021 -0.00040 2.05411 R8 2.91005 0.00059 0.00126 0.00001 0.00138 2.91143 R9 2.09364 0.00014 -0.00111 0.00006 -0.00105 2.09259 R10 2.10098 0.00005 0.00063 -0.00006 0.00058 2.10156 R11 2.83657 0.00015 0.00053 0.00058 0.00114 2.83771 R12 2.10099 0.00005 0.00063 -0.00006 0.00057 2.10156 R13 2.09365 0.00014 -0.00111 0.00006 -0.00105 2.09259 R14 2.05452 0.00002 -0.00019 -0.00022 -0.00041 2.05411 A1 2.10572 0.00014 -0.00091 0.00024 -0.00056 2.10516 A2 2.04199 -0.00008 0.00010 -0.00019 -0.00012 2.04186 A3 2.13548 -0.00005 0.00078 -0.00006 0.00068 2.13616 A4 2.10573 0.00013 -0.00092 0.00024 -0.00057 2.10516 A5 2.04198 -0.00008 0.00011 -0.00018 -0.00012 2.04187 A6 2.13547 -0.00005 0.00078 -0.00006 0.00069 2.13616 A7 2.13282 -0.00003 -0.00453 0.00008 -0.00423 2.12859 A8 2.13464 -0.00005 0.00148 -0.00027 0.00110 2.13575 A9 2.01536 0.00008 0.00297 0.00020 0.00307 2.01842 A10 1.98698 -0.00010 -0.00745 0.00011 -0.00692 1.98006 A11 1.91915 0.00009 0.00533 0.00092 0.00613 1.92527 A12 1.88772 -0.00012 -0.00209 -0.00091 -0.00314 1.88458 A13 1.90748 0.00001 0.00116 0.00086 0.00186 1.90933 A14 1.91239 0.00007 0.00143 -0.00130 0.00007 1.91245 A15 1.84467 0.00006 0.00223 0.00031 0.00260 1.84728 A16 1.98697 -0.00009 -0.00744 0.00011 -0.00691 1.98006 A17 1.91238 0.00007 0.00144 -0.00130 0.00007 1.91246 A18 1.90747 0.00001 0.00117 0.00086 0.00187 1.90934 A19 1.88773 -0.00012 -0.00210 -0.00091 -0.00315 1.88458 A20 1.91916 0.00009 0.00532 0.00091 0.00611 1.92527 A21 1.84467 0.00006 0.00223 0.00031 0.00261 1.84728 A22 2.13281 -0.00003 -0.00452 0.00008 -0.00422 2.12859 A23 2.13464 -0.00005 0.00149 -0.00027 0.00111 2.13575 A24 2.01537 0.00008 0.00296 0.00020 0.00305 2.01842 D1 -0.17150 0.00006 -0.01237 0.00114 -0.01126 -0.18276 D2 2.96883 0.00002 -0.01230 0.00036 -0.01195 2.95688 D3 2.96883 0.00003 -0.01231 0.00036 -0.01195 2.95688 D4 -0.17402 -0.00001 -0.01225 -0.00042 -0.01265 -0.18667 D5 -0.02090 -0.00007 -0.00562 -0.00034 -0.00595 -0.02685 D6 -3.13220 -0.00007 -0.00290 -0.00068 -0.00353 -3.13573 D7 3.12202 -0.00003 -0.00568 0.00048 -0.00521 3.11681 D8 0.01072 -0.00003 -0.00296 0.00014 -0.00279 0.00793 D9 -0.02092 -0.00007 -0.00559 -0.00034 -0.00592 -0.02684 D10 -3.13218 -0.00007 -0.00291 -0.00068 -0.00355 -3.13573 D11 3.12200 -0.00003 -0.00566 0.00048 -0.00519 3.11681 D12 0.01074 -0.00003 -0.00297 0.00014 -0.00281 0.00793 D13 0.36557 -0.00002 0.03715 -0.00110 0.03611 0.40169 D14 2.51250 -0.00001 0.03733 0.00080 0.03821 2.55071 D15 -1.76431 0.00004 0.04167 0.00115 0.04282 -1.72149 D16 -2.80442 -0.00002 0.03462 -0.00079 0.03387 -2.77055 D17 -0.65749 -0.00001 0.03480 0.00111 0.03596 -0.62153 D18 1.34889 0.00005 0.03914 0.00146 0.04057 1.38946 D19 -0.51108 0.00007 -0.05072 0.00183 -0.04891 -0.55999 D20 1.60512 -0.00010 -0.05740 -0.00022 -0.05758 1.54754 D21 -2.66438 0.00002 -0.05325 -0.00009 -0.05337 -2.71775 D22 -2.66437 0.00001 -0.05325 -0.00009 -0.05338 -2.71775 D23 -0.54817 -0.00016 -0.05993 -0.00214 -0.06206 -0.61022 D24 1.46551 -0.00004 -0.05578 -0.00201 -0.05784 1.40768 D25 1.60511 -0.00010 -0.05740 -0.00022 -0.05758 1.54754 D26 -2.56187 -0.00027 -0.06408 -0.00227 -0.06626 -2.62812 D27 -0.54819 -0.00015 -0.05992 -0.00214 -0.06204 -0.61022 D28 0.36555 -0.00002 0.03718 -0.00110 0.03614 0.40169 D29 -2.80441 -0.00002 0.03462 -0.00080 0.03386 -2.77055 D30 -1.76433 0.00004 0.04169 0.00114 0.04284 -1.72149 D31 1.34890 0.00004 0.03913 0.00145 0.04056 1.38946 D32 2.51247 -0.00001 0.03737 0.00079 0.03824 2.55072 D33 -0.65748 -0.00001 0.03480 0.00110 0.03596 -0.62152 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.082510 0.001800 NO RMS Displacement 0.025061 0.001200 NO Predicted change in Energy=-2.722769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579444 0.180808 0.139591 2 6 0 -1.579407 -1.239788 -0.217034 3 6 0 -2.729746 -1.928541 -0.281229 4 6 0 -4.053750 -1.296060 0.038072 5 6 0 -4.053796 0.236936 -0.115434 6 6 0 -2.729822 0.869493 0.203824 7 1 0 -0.614915 0.637403 0.347280 8 1 0 -0.614857 -1.696325 -0.424756 9 1 0 -2.762338 -2.984357 -0.537621 10 1 0 -4.850038 -1.729364 -0.597857 11 1 0 -4.319886 0.506703 -1.160986 12 1 0 -2.762469 1.925306 0.460218 13 1 0 -4.850089 0.670195 0.520519 14 1 0 -4.319792 -1.565843 1.083632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464676 0.000000 3 C 2.439188 1.342305 0.000000 4 C 2.883338 2.488096 1.501657 0.000000 5 C 2.488093 2.883338 2.543598 1.540663 0.000000 6 C 1.342305 2.439189 2.839766 2.543596 1.501653 7 H 1.087166 2.184615 3.384022 3.957206 3.492905 8 H 2.184615 1.087166 2.132435 3.492908 3.957206 9 H 3.446175 2.132047 1.086989 2.202161 3.496117 10 H 3.858675 3.328925 2.153036 1.107354 2.175561 11 H 3.050857 3.384007 3.038574 2.181404 1.112095 12 H 2.132047 3.446176 3.924660 3.496114 2.202157 13 H 3.328922 3.858676 3.448490 2.175562 1.107353 14 H 3.384008 3.050861 2.126650 1.112095 2.181404 6 7 8 9 10 6 C 0.000000 7 H 2.132435 0.000000 8 H 3.384022 2.458113 0.000000 9 H 3.924660 4.302513 2.506679 0.000000 10 H 3.448487 4.942787 4.238846 2.436622 0.000000 11 H 2.126646 4.002344 4.372940 3.873246 2.366046 12 H 1.086989 2.506679 4.302514 5.010037 4.339825 13 H 2.153032 4.238843 4.942787 4.339829 2.647385 14 H 3.038573 4.372942 4.002350 2.658252 1.770679 11 12 13 14 11 H 0.000000 12 H 2.658248 0.000000 13 H 1.770679 2.436616 0.000000 14 H 3.055120 3.873244 2.366046 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 1.271702 0.728078 0.079072 2 6 0 1.271728 -0.728035 -0.079072 3 6 0 0.121382 -1.419067 -0.048088 4 6 0 -1.202621 -0.748714 0.181295 5 6 0 -1.202645 0.748673 -0.181296 6 6 0 0.121331 1.419070 0.048089 7 1 0 2.236233 1.208861 0.222104 8 1 0 2.236276 -1.208783 -0.222105 9 1 0 0.088781 -2.500090 -0.157048 10 1 0 -1.998902 -1.265241 -0.389115 11 1 0 -1.468711 0.872293 -1.253995 12 1 0 0.088692 2.500092 0.157049 13 1 0 -1.998944 1.265175 0.389112 14 1 0 -1.468686 -0.872342 1.253994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828892 5.0071680 2.6442709 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 132.8998941384 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001293 0.000001 -0.000122 Ang= 0.15 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(RPM6) = 0.310470933115E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0016 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 -0.000081146 -0.000017444 -0.000051832 2 6 -0.000081485 0.000017646 0.000051869 3 6 0.000081262 0.000011186 -0.000063091 4 6 -0.000053394 -0.000002501 0.000053531 5 6 -0.000054923 0.000001718 -0.000053940 6 6 0.000083238 -0.000010684 0.000063385 7 1 0.000008428 -0.000001102 0.000016771 8 1 0.000008428 0.000001107 -0.000016708 9 1 -0.000008499 0.000024351 0.000014454 10 1 -0.000000074 -0.000001357 -0.000041398 11 1 0.000053324 -0.000046365 -0.000009870 12 1 -0.000008261 -0.000024059 -0.000014331 13 1 -0.000000462 0.000001225 0.000041498 14 1 0.000053564 0.000046279 0.000009663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083238 RMS 0.000040445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076826 RMS 0.000021095 Search for a local minimum. Step number 14 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 9 11 12 13 14 DE= -3.25D-05 DEPred=-2.72D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.2335D+00 6.6097D-01 Trust test= 1.19D+00 RLast= 2.20D-01 DXMaxT set to 1.92D+00 ITU= 1 0 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00904 0.01040 0.01381 0.01607 Eigenvalues --- 0.02203 0.02374 0.03572 0.03742 0.05319 Eigenvalues --- 0.05945 0.09113 0.09403 0.10726 0.12193 Eigenvalues --- 0.15803 0.15992 0.16000 0.16182 0.19839 Eigenvalues --- 0.19960 0.21177 0.21999 0.29430 0.31165 Eigenvalues --- 0.32510 0.32510 0.33483 0.34882 0.34953 Eigenvalues --- 0.35064 0.35497 0.38185 0.43304 0.53853 Eigenvalues --- 0.72641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.15957615D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01431 -0.08822 0.05276 0.02115 Iteration 1 RMS(Cart)= 0.00508599 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76784 -0.00005 0.00022 -0.00014 0.00008 2.76792 R2 2.53659 -0.00008 0.00008 -0.00009 -0.00001 2.53657 R3 2.05445 0.00001 -0.00005 0.00004 -0.00001 2.05444 R4 2.53659 -0.00008 0.00008 -0.00009 -0.00001 2.53657 R5 2.05445 0.00001 -0.00005 0.00004 -0.00001 2.05444 R6 2.83772 0.00000 0.00010 0.00015 0.00025 2.83797 R7 2.05411 -0.00003 -0.00003 -0.00015 -0.00017 2.05394 R8 2.91143 -0.00005 0.00014 -0.00029 -0.00015 2.91128 R9 2.09259 0.00002 -0.00023 0.00013 -0.00010 2.09250 R10 2.10156 -0.00001 0.00013 -0.00014 -0.00001 2.10155 R11 2.83771 0.00001 0.00009 0.00017 0.00027 2.83798 R12 2.10156 -0.00001 0.00013 -0.00014 -0.00001 2.10155 R13 2.09259 0.00002 -0.00023 0.00013 -0.00010 2.09250 R14 2.05411 -0.00003 -0.00003 -0.00014 -0.00017 2.05394 A1 2.10516 0.00001 -0.00016 -0.00002 -0.00018 2.10498 A2 2.04186 -0.00001 0.00002 0.00001 0.00004 2.04190 A3 2.13616 -0.00001 0.00014 0.00001 0.00015 2.13631 A4 2.10516 0.00001 -0.00016 -0.00002 -0.00018 2.10498 A5 2.04187 -0.00001 0.00002 0.00001 0.00003 2.04190 A6 2.13616 -0.00001 0.00014 0.00001 0.00015 2.13631 A7 2.12859 -0.00001 -0.00077 -0.00018 -0.00095 2.12764 A8 2.13575 0.00002 0.00025 0.00020 0.00045 2.13619 A9 2.01842 0.00000 0.00051 -0.00002 0.00049 2.01891 A10 1.98006 -0.00001 -0.00126 -0.00022 -0.00149 1.97857 A11 1.92527 -0.00001 0.00097 -0.00033 0.00064 1.92591 A12 1.88458 0.00001 -0.00038 0.00038 0.00000 1.88458 A13 1.90933 0.00000 0.00018 0.00018 0.00037 1.90970 A14 1.91245 -0.00002 0.00020 -0.00028 -0.00008 1.91237 A15 1.84728 0.00003 0.00041 0.00030 0.00070 1.84798 A16 1.98006 -0.00001 -0.00126 -0.00022 -0.00149 1.97857 A17 1.91246 -0.00002 0.00020 -0.00028 -0.00008 1.91237 A18 1.90934 0.00000 0.00018 0.00018 0.00037 1.90970 A19 1.88458 0.00001 -0.00038 0.00038 0.00000 1.88458 A20 1.92527 -0.00001 0.00096 -0.00033 0.00064 1.92591 A21 1.84728 0.00003 0.00041 0.00030 0.00070 1.84798 A22 2.12859 -0.00001 -0.00077 -0.00018 -0.00095 2.12764 A23 2.13575 0.00002 0.00025 0.00019 0.00045 2.13619 A24 2.01842 0.00000 0.00050 -0.00001 0.00049 2.01891 D1 -0.18276 0.00000 -0.00217 -0.00105 -0.00322 -0.18598 D2 2.95688 -0.00001 -0.00208 -0.00163 -0.00371 2.95317 D3 2.95688 -0.00001 -0.00208 -0.00163 -0.00371 2.95317 D4 -0.18667 -0.00001 -0.00199 -0.00221 -0.00420 -0.19087 D5 -0.02685 0.00000 -0.00091 0.00034 -0.00057 -0.02742 D6 -3.13573 0.00001 -0.00049 0.00038 -0.00011 -3.13584 D7 3.11681 0.00000 -0.00101 0.00095 -0.00005 3.11676 D8 0.00793 0.00001 -0.00058 0.00099 0.00041 0.00834 D9 -0.02684 0.00000 -0.00091 0.00034 -0.00058 -0.02742 D10 -3.13573 0.00001 -0.00049 0.00038 -0.00011 -3.13583 D11 3.11681 0.00000 -0.00101 0.00095 -0.00006 3.11675 D12 0.00793 0.00001 -0.00058 0.00099 0.00041 0.00834 D13 0.40169 0.00001 0.00634 0.00098 0.00732 0.40901 D14 2.55071 0.00000 0.00640 0.00081 0.00721 2.55792 D15 -1.72149 0.00003 0.00718 0.00120 0.00839 -1.71310 D16 -2.77055 0.00000 0.00594 0.00094 0.00688 -2.76367 D17 -0.62153 -0.00001 0.00600 0.00077 0.00677 -0.61476 D18 1.38946 0.00002 0.00678 0.00117 0.00795 1.39741 D19 -0.55999 -0.00001 -0.00867 -0.00156 -0.01023 -0.57022 D20 1.54754 -0.00002 -0.00987 -0.00142 -0.01129 1.53625 D21 -2.71775 0.00000 -0.00917 -0.00112 -0.01028 -2.72803 D22 -2.71775 0.00001 -0.00917 -0.00111 -0.01028 -2.72803 D23 -0.61022 0.00000 -0.01037 -0.00097 -0.01134 -0.62156 D24 1.40768 0.00002 -0.00967 -0.00067 -0.01033 1.39734 D25 1.54754 -0.00002 -0.00987 -0.00142 -0.01129 1.53625 D26 -2.62812 -0.00003 -0.01107 -0.00127 -0.01234 -2.64047 D27 -0.61022 -0.00001 -0.01037 -0.00097 -0.01134 -0.62156 D28 0.40169 0.00001 0.00634 0.00097 0.00731 0.40900 D29 -2.77055 0.00000 0.00594 0.00094 0.00688 -2.76367 D30 -1.72149 0.00003 0.00719 0.00120 0.00838 -1.71310 D31 1.38946 0.00002 0.00678 0.00117 0.00795 1.39741 D32 2.55072 0.00000 0.00640 0.00080 0.00720 2.55792 D33 -0.62152 -0.00001 0.00600 0.00077 0.00677 -0.61475 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.016364 0.001800 NO RMS Displacement 0.005089 0.001200 NO Predicted change in Energy=-1.018286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580195 0.180325 0.141599 2 6 0 -1.580161 -1.239303 -0.219041 3 6 0 -2.730448 -1.928122 -0.283320 4 6 0 -4.053456 -1.295734 0.040879 5 6 0 -4.053505 0.236609 -0.118243 6 6 0 -2.730519 0.869078 0.205913 7 1 0 -0.615877 0.635864 0.352544 8 1 0 -0.615824 -1.694788 -0.430016 9 1 0 -2.763715 -2.983106 -0.542646 10 1 0 -4.853084 -1.731297 -0.589198 11 1 0 -4.313344 0.502278 -1.166408 12 1 0 -2.763838 1.924060 0.465242 13 1 0 -4.853140 0.672121 0.511860 14 1 0 -4.313243 -1.561421 1.089052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464721 0.000000 3 C 2.439095 1.342297 0.000000 4 C 2.881999 2.487555 1.501789 0.000000 5 C 2.487559 2.881997 2.542398 1.540583 0.000000 6 C 1.342297 2.439094 2.839660 2.542402 1.501795 7 H 1.087163 2.184676 3.383749 3.955396 3.492612 8 H 2.184675 1.087163 2.132510 3.492607 3.955395 9 H 3.446187 2.132221 1.086899 2.202534 3.494315 10 H 3.860073 3.330330 2.153575 1.107301 2.175724 11 H 3.047070 3.376521 3.031872 2.181269 1.112091 12 H 2.132221 3.446187 3.924380 3.494320 2.202541 13 H 3.330334 3.860072 3.449550 2.175724 1.107301 14 H 3.376521 3.047065 2.126761 1.112091 2.181269 6 7 8 9 10 6 C 0.000000 7 H 2.132511 0.000000 8 H 3.383747 2.458524 0.000000 9 H 3.924380 4.302501 2.507167 0.000000 10 H 3.449555 4.944113 4.240406 2.436115 0.000000 11 H 2.126768 3.999540 4.363602 3.865014 2.369250 12 H 1.086899 2.507167 4.302501 5.009602 4.340325 13 H 2.153582 4.240412 4.944112 4.340319 2.643624 14 H 3.031876 4.363602 3.999533 2.661703 1.771104 11 12 13 14 11 H 0.000000 12 H 2.661713 0.000000 13 H 1.771104 2.436125 0.000000 14 H 3.057116 3.865019 2.369251 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 1.271252 0.727888 0.080416 2 6 0 1.271199 -0.727976 -0.080416 3 6 0 0.120870 -1.418993 -0.048831 4 6 0 -1.202102 -0.747764 0.184763 5 6 0 -1.202052 0.747845 -0.184762 6 6 0 0.120971 1.418987 0.048830 7 1 0 2.235597 1.208165 0.226349 8 1 0 2.235510 -1.208321 -0.226348 9 1 0 0.087538 -2.499703 -0.159755 10 1 0 -2.001751 -1.266234 -0.379034 11 1 0 -1.461862 0.866010 -1.259603 12 1 0 0.087716 2.499699 0.159756 13 1 0 -2.001666 1.266369 0.379035 14 1 0 -1.461917 -0.865912 1.259604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833666 5.0088066 2.6463998 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 132.9116243674 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000296 0.000000 0.000026 Ang= 0.03 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(RPM6) = 0.310461820374E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 1.0016 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 -0.000020715 -0.000003963 -0.000000567 2 6 -0.000020176 0.000003905 0.000000414 3 6 0.000021225 -0.000006543 -0.000014685 4 6 -0.000030616 -0.000018814 0.000012157 5 6 -0.000028412 0.000020432 -0.000011763 6 6 0.000018229 0.000005234 0.000014389 7 1 0.000006794 0.000000597 0.000003394 8 1 0.000006891 -0.000000640 -0.000003446 9 1 -0.000004354 0.000013815 0.000012170 10 1 0.000010646 0.000003499 -0.000016690 11 1 0.000017184 -0.000017720 0.000005976 12 1 -0.000004748 -0.000014259 -0.000012469 13 1 0.000011307 -0.000003378 0.000016603 14 1 0.000016746 0.000017835 -0.000005484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030616 RMS 0.000013711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016669 RMS 0.000006595 Search for a local minimum. Step number 15 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 9 11 12 13 14 15 DE= -9.11D-07 DEPred=-1.02D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 3.2335D+00 1.2790D-01 Trust test= 8.95D-01 RLast= 4.26D-02 DXMaxT set to 1.92D+00 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00904 0.01029 0.01382 0.01602 Eigenvalues --- 0.02197 0.02374 0.03579 0.03728 0.05323 Eigenvalues --- 0.05752 0.08891 0.09389 0.10522 0.12181 Eigenvalues --- 0.15797 0.15992 0.16000 0.16162 0.19760 Eigenvalues --- 0.19949 0.21155 0.21999 0.29179 0.31164 Eigenvalues --- 0.32510 0.32510 0.33099 0.34848 0.34953 Eigenvalues --- 0.35064 0.35395 0.37783 0.43201 0.53845 Eigenvalues --- 0.71302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.94205665D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12331 -0.11305 0.00696 -0.01305 -0.00418 Iteration 1 RMS(Cart)= 0.00012922 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76792 -0.00001 -0.00003 0.00002 -0.00002 2.76791 R2 2.53657 -0.00001 -0.00002 0.00000 -0.00002 2.53655 R3 2.05444 0.00001 0.00001 0.00002 0.00003 2.05447 R4 2.53657 -0.00001 -0.00002 0.00000 -0.00002 2.53655 R5 2.05444 0.00001 0.00001 0.00002 0.00003 2.05447 R6 2.83797 0.00000 0.00002 0.00001 0.00004 2.83801 R7 2.05394 -0.00002 -0.00002 -0.00003 -0.00004 2.05390 R8 2.91128 -0.00001 -0.00005 0.00006 0.00001 2.91129 R9 2.09250 0.00000 0.00002 -0.00001 0.00001 2.09251 R10 2.10155 -0.00001 -0.00002 -0.00002 -0.00004 2.10150 R11 2.83798 0.00000 0.00003 -0.00001 0.00001 2.83799 R12 2.10155 -0.00001 -0.00002 -0.00003 -0.00004 2.10150 R13 2.09250 0.00000 0.00002 -0.00001 0.00001 2.09251 R14 2.05394 -0.00002 -0.00002 -0.00003 -0.00005 2.05390 A1 2.10498 0.00000 0.00001 0.00000 0.00001 2.10498 A2 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 A3 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 A4 2.10498 0.00000 0.00001 0.00000 0.00000 2.10498 A5 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04189 A6 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 A7 2.12764 0.00000 0.00001 0.00001 0.00002 2.12766 A8 2.13619 0.00001 0.00001 0.00002 0.00003 2.13623 A9 2.01891 0.00000 -0.00002 -0.00004 -0.00005 2.01886 A10 1.97857 0.00000 0.00002 0.00000 0.00002 1.97859 A11 1.92591 0.00000 -0.00005 -0.00004 -0.00010 1.92581 A12 1.88458 0.00000 0.00004 -0.00006 -0.00001 1.88457 A13 1.90970 0.00000 0.00002 -0.00004 -0.00001 1.90969 A14 1.91237 -0.00001 -0.00006 -0.00003 -0.00009 1.91228 A15 1.84798 0.00001 0.00003 0.00018 0.00021 1.84819 A16 1.97857 0.00000 0.00002 0.00001 0.00002 1.97859 A17 1.91237 -0.00001 -0.00006 -0.00003 -0.00009 1.91228 A18 1.90970 0.00000 0.00002 -0.00003 -0.00001 1.90969 A19 1.88458 0.00000 0.00005 -0.00006 -0.00002 1.88456 A20 1.92591 0.00000 -0.00005 -0.00005 -0.00010 1.92581 A21 1.84798 0.00001 0.00003 0.00019 0.00022 1.84819 A22 2.12764 0.00000 0.00001 0.00002 0.00002 2.12766 A23 2.13619 0.00001 0.00001 0.00002 0.00003 2.13623 A24 2.01891 -0.00001 -0.00002 -0.00004 -0.00006 2.01886 D1 -0.18598 0.00000 -0.00006 -0.00002 -0.00007 -0.18605 D2 2.95317 0.00000 -0.00013 0.00012 -0.00001 2.95316 D3 2.95317 0.00000 -0.00013 0.00012 -0.00001 2.95316 D4 -0.19087 0.00000 -0.00020 0.00025 0.00005 -0.19082 D5 -0.02742 0.00000 0.00007 0.00003 0.00010 -0.02731 D6 -3.13584 0.00001 0.00006 0.00021 0.00027 -3.13557 D7 3.11676 0.00000 0.00015 -0.00011 0.00004 3.11680 D8 0.00834 0.00000 0.00013 0.00007 0.00020 0.00854 D9 -0.02742 0.00000 0.00007 0.00004 0.00011 -0.02731 D10 -3.13583 0.00001 0.00006 0.00021 0.00026 -3.13557 D11 3.11675 0.00000 0.00015 -0.00010 0.00005 3.11680 D12 0.00834 0.00000 0.00013 0.00007 0.00020 0.00854 D13 0.40901 0.00000 -0.00009 -0.00008 -0.00017 0.40884 D14 2.55792 0.00000 -0.00009 -0.00016 -0.00025 2.55767 D15 -1.71310 0.00001 -0.00005 0.00000 -0.00005 -1.71316 D16 -2.76367 0.00000 -0.00007 -0.00024 -0.00031 -2.76398 D17 -0.61476 -0.00001 -0.00007 -0.00032 -0.00039 -0.61515 D18 1.39741 0.00001 -0.00004 -0.00016 -0.00019 1.39721 D19 -0.57022 0.00000 0.00010 0.00009 0.00019 -0.57003 D20 1.53625 0.00000 0.00012 0.00000 0.00012 1.53637 D21 -2.72803 0.00001 0.00014 0.00018 0.00032 -2.72772 D22 -2.72803 0.00001 0.00014 0.00018 0.00031 -2.72772 D23 -0.62156 0.00000 0.00016 0.00008 0.00024 -0.62132 D24 1.39734 0.00001 0.00018 0.00026 0.00044 1.39778 D25 1.53625 0.00000 0.00012 0.00000 0.00012 1.53637 D26 -2.64047 -0.00001 0.00015 -0.00010 0.00004 -2.64042 D27 -0.62156 0.00000 0.00016 0.00008 0.00025 -0.62132 D28 0.40900 0.00000 -0.00009 -0.00007 -0.00016 0.40884 D29 -2.76367 0.00000 -0.00007 -0.00024 -0.00031 -2.76398 D30 -1.71310 0.00001 -0.00005 0.00001 -0.00005 -1.71315 D31 1.39741 0.00001 -0.00004 -0.00016 -0.00020 1.39721 D32 2.55792 0.00000 -0.00009 -0.00015 -0.00024 2.55768 D33 -0.61475 -0.00001 -0.00007 -0.00032 -0.00039 -0.61515 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.523760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1121 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1121 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6062 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9923 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6063 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9922 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4013 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.905 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3948 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6751 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3638 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3466 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9784 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4179 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5709 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8814 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3638 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5708 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4178 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9785 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3468 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8814 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3948 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6752 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6557 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2042 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.2042 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.936 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5709 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6702 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.577 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4777 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.571 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6701 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.5769 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4778 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4344 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.558 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1534 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3466 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0656 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6713 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 88.0206 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3048 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3047 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6128 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0618 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 88.0206 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.2876 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.613 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4342 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3465 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1536 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0658 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.5578 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580195 0.180325 0.141599 2 6 0 -1.580161 -1.239303 -0.219041 3 6 0 -2.730448 -1.928122 -0.283320 4 6 0 -4.053456 -1.295734 0.040879 5 6 0 -4.053505 0.236609 -0.118243 6 6 0 -2.730519 0.869078 0.205913 7 1 0 -0.615877 0.635864 0.352544 8 1 0 -0.615824 -1.694788 -0.430016 9 1 0 -2.763715 -2.983106 -0.542646 10 1 0 -4.853084 -1.731297 -0.589198 11 1 0 -4.313344 0.502278 -1.166408 12 1 0 -2.763838 1.924060 0.465242 13 1 0 -4.853140 0.672121 0.511860 14 1 0 -4.313243 -1.561421 1.089052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464721 0.000000 3 C 2.439095 1.342297 0.000000 4 C 2.881999 2.487555 1.501789 0.000000 5 C 2.487559 2.881997 2.542398 1.540583 0.000000 6 C 1.342297 2.439094 2.839660 2.542402 1.501795 7 H 1.087163 2.184676 3.383749 3.955396 3.492612 8 H 2.184675 1.087163 2.132510 3.492607 3.955395 9 H 3.446187 2.132221 1.086899 2.202534 3.494315 10 H 3.860073 3.330330 2.153575 1.107301 2.175724 11 H 3.047070 3.376521 3.031872 2.181269 1.112091 12 H 2.132221 3.446187 3.924380 3.494320 2.202541 13 H 3.330334 3.860072 3.449550 2.175724 1.107301 14 H 3.376521 3.047065 2.126761 1.112091 2.181269 6 7 8 9 10 6 C 0.000000 7 H 2.132511 0.000000 8 H 3.383747 2.458524 0.000000 9 H 3.924380 4.302501 2.507167 0.000000 10 H 3.449555 4.944113 4.240406 2.436115 0.000000 11 H 2.126768 3.999540 4.363602 3.865014 2.369250 12 H 1.086899 2.507167 4.302501 5.009602 4.340325 13 H 2.153582 4.240412 4.944112 4.340319 2.643624 14 H 3.031876 4.363602 3.999533 2.661703 1.771104 11 12 13 14 11 H 0.000000 12 H 2.661713 0.000000 13 H 1.771104 2.436125 0.000000 14 H 3.057116 3.865019 2.369251 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 1.271252 0.727888 0.080416 2 6 0 1.271199 -0.727976 -0.080416 3 6 0 0.120870 -1.418993 -0.048831 4 6 0 -1.202102 -0.747764 0.184763 5 6 0 -1.202052 0.747845 -0.184762 6 6 0 0.120971 1.418987 0.048830 7 1 0 2.235597 1.208165 0.226349 8 1 0 2.235510 -1.208321 -0.226348 9 1 0 0.087538 -2.499703 -0.159755 10 1 0 -2.001751 -1.266234 -0.379034 11 1 0 -1.461862 0.866010 -1.259603 12 1 0 0.087716 2.499699 0.159756 13 1 0 -2.001666 1.266369 0.379035 14 1 0 -1.461917 -0.865912 1.259604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833666 5.0088066 2.6463998 ********************************************************************** 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 -- -1.07516 -0.95091 -0.94714 -0.79634 -0.75833 Alpha occ. eigenvalues -- -0.63245 -0.60670 -0.55670 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48651 -0.46496 -0.42934 -0.41360 -0.41195 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14676 0.15499 0.17007 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21096 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166904 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257072 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257071 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130144 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 0.858560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865056 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856213 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 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 0.865056 0.000000 14 H 0.000000 0.856212 Mulliken charges: 1 1 C -0.166905 2 C -0.166904 3 C -0.130144 4 C -0.257072 5 C -0.257071 6 C -0.130144 7 H 0.141440 8 H 0.141440 9 H 0.133948 10 H 0.134944 11 H 0.143787 12 H 0.133948 13 H 0.134944 14 H 0.143788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025464 2 C -0.025464 3 C 0.003804 4 C 0.021659 5 C 0.021660 6 C 0.003805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7506 Y= 0.0000 Z= 0.0000 Tot= 0.7506 N-N= 1.329116243674D+02 E-N=-2.262879038914D+02 KE=-1.967725290456D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C6H8|FP1615|21-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.5801951783,0.1803252913,0.1415991859|C,-1.58016125 64,-1.2393034624,-0.2190413455|C,-2.7304477589,-1.9281215846,-0.283319 6119|C,-4.0534564265,-1.2957343345,0.0408790482|C,-4.0535054425,0.2366 086893,-0.118242942|C,-2.7305190606,0.8690775824,0.2059129591|H,-0.615 8768143,0.6358640331,0.3525440732|H,-0.61582386,-1.6947876498,-0.43001 64267|H,-2.7637148838,-2.9831059661,-0.5426456954|H,-4.853084026,-1.73 12965339,-0.5891977902|H,-4.3133435773,0.5022781708,-1.1664084195|H,-2 .7638382716,1.9240598871,0.4652422779|H,-4.8531402391,0.6721214777,0.5 118596242|H,-4.3132427347,-1.5614209305,1.0890524327||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0310462|RMSD=8.697e-009|RMSF=1.371e-005|Dipole =-0.2953038,-0.00001,0.000006|PG=C01 [X(C6H8)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:28:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5801951783,0.1803252913,0.1415991859 C,0,-1.5801612564,-1.2393034624,-0.2190413455 C,0,-2.7304477589,-1.9281215846,-0.2833196119 C,0,-4.0534564265,-1.2957343345,0.0408790482 C,0,-4.0535054425,0.2366086893,-0.118242942 C,0,-2.7305190606,0.8690775824,0.2059129591 H,0,-0.6158768143,0.6358640331,0.3525440732 H,0,-0.61582386,-1.6947876498,-0.4300164267 H,0,-2.7637148838,-2.9831059661,-0.5426456954 H,0,-4.853084026,-1.7312965339,-0.5891977902 H,0,-4.3133435773,0.5022781708,-1.1664084195 H,0,-2.7638382716,1.9240598871,0.4652422779 H,0,-4.8531402391,0.6721214777,0.5118596242 H,0,-4.3132427347,-1.5614209305,1.0890524327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1121 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6062 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9923 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4013 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6063 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9922 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4013 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.905 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.3948 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6751 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3638 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3466 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9784 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4179 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5709 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8814 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3638 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5708 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4178 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9785 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3468 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8814 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.3948 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6752 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6557 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.2042 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.2042 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.936 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5709 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6702 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.577 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4777 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.571 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6701 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.5769 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4778 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4344 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.558 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1534 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3466 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2229 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0656 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6713 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 88.0206 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.3048 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.3047 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6128 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0618 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 88.0206 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.2876 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.613 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4342 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3465 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.1536 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0658 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.5578 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2228 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580195 0.180325 0.141599 2 6 0 -1.580161 -1.239303 -0.219041 3 6 0 -2.730448 -1.928122 -0.283320 4 6 0 -4.053456 -1.295734 0.040879 5 6 0 -4.053505 0.236609 -0.118243 6 6 0 -2.730519 0.869078 0.205913 7 1 0 -0.615877 0.635864 0.352544 8 1 0 -0.615824 -1.694788 -0.430016 9 1 0 -2.763715 -2.983106 -0.542646 10 1 0 -4.853084 -1.731297 -0.589198 11 1 0 -4.313344 0.502278 -1.166408 12 1 0 -2.763838 1.924060 0.465242 13 1 0 -4.853140 0.672121 0.511860 14 1 0 -4.313243 -1.561421 1.089052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464721 0.000000 3 C 2.439095 1.342297 0.000000 4 C 2.881999 2.487555 1.501789 0.000000 5 C 2.487559 2.881997 2.542398 1.540583 0.000000 6 C 1.342297 2.439094 2.839660 2.542402 1.501795 7 H 1.087163 2.184676 3.383749 3.955396 3.492612 8 H 2.184675 1.087163 2.132510 3.492607 3.955395 9 H 3.446187 2.132221 1.086899 2.202534 3.494315 10 H 3.860073 3.330330 2.153575 1.107301 2.175724 11 H 3.047070 3.376521 3.031872 2.181269 1.112091 12 H 2.132221 3.446187 3.924380 3.494320 2.202541 13 H 3.330334 3.860072 3.449550 2.175724 1.107301 14 H 3.376521 3.047065 2.126761 1.112091 2.181269 6 7 8 9 10 6 C 0.000000 7 H 2.132511 0.000000 8 H 3.383747 2.458524 0.000000 9 H 3.924380 4.302501 2.507167 0.000000 10 H 3.449555 4.944113 4.240406 2.436115 0.000000 11 H 2.126768 3.999540 4.363602 3.865014 2.369250 12 H 1.086899 2.507167 4.302501 5.009602 4.340325 13 H 2.153582 4.240412 4.944112 4.340319 2.643624 14 H 3.031876 4.363602 3.999533 2.661703 1.771104 11 12 13 14 11 H 0.000000 12 H 2.661713 0.000000 13 H 1.771104 2.436125 0.000000 14 H 3.057116 3.865019 2.369251 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 1.271252 0.727888 0.080416 2 6 0 1.271199 -0.727976 -0.080416 3 6 0 0.120870 -1.418993 -0.048831 4 6 0 -1.202102 -0.747764 0.184763 5 6 0 -1.202052 0.747845 -0.184762 6 6 0 0.120971 1.418987 0.048830 7 1 0 2.235597 1.208165 0.226349 8 1 0 2.235510 -1.208321 -0.226348 9 1 0 0.087538 -2.499703 -0.159755 10 1 0 -2.001751 -1.266234 -0.379034 11 1 0 -1.461862 0.866010 -1.259603 12 1 0 0.087716 2.499699 0.159756 13 1 0 -2.001666 1.266369 0.379035 14 1 0 -1.461917 -0.865912 1.259604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833666 5.0088066 2.6463998 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 132.9116243674 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadienePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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(RPM6) = 0.310461820375E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.07516 -0.95091 -0.94714 -0.79634 -0.75833 Alpha occ. eigenvalues -- -0.63245 -0.60670 -0.55670 -0.53172 -0.51211 Alpha occ. eigenvalues -- -0.48651 -0.46496 -0.42934 -0.41360 -0.41195 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14676 0.15499 0.17007 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21096 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166904 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257073 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257071 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130144 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 0.858560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865056 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856213 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 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 0.865056 0.000000 14 H 0.000000 0.856212 Mulliken charges: 1 1 C -0.166905 2 C -0.166904 3 C -0.130144 4 C -0.257073 5 C -0.257071 6 C -0.130144 7 H 0.141440 8 H 0.141440 9 H 0.133948 10 H 0.134944 11 H 0.143787 12 H 0.133948 13 H 0.134944 14 H 0.143788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025464 2 C -0.025464 3 C 0.003804 4 C 0.021659 5 C 0.021660 6 C 0.003805 APT charges: 1 1 C -0.193164 2 C -0.193163 3 C -0.114418 4 C -0.292200 5 C -0.292197 6 C -0.114419 7 H 0.161457 8 H 0.161457 9 H 0.156625 10 H 0.140276 11 H 0.141424 12 H 0.156626 13 H 0.140275 14 H 0.141424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031707 2 C -0.031707 3 C 0.042207 4 C -0.010500 5 C -0.010498 6 C 0.042206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7506 Y= 0.0000 Z= 0.0000 Tot= 0.7506 N-N= 1.329116243674D+02 E-N=-2.262879038919D+02 KE=-1.967725290498D+01 Exact polarizability: 58.336 0.000 57.145 0.000 0.105 20.317 Approx polarizability: 45.763 0.000 38.547 0.000 0.675 13.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4685 -0.0415 -0.0175 0.9556 2.6900 3.0805 Low frequencies --- 120.5084 268.3461 437.8239 Diagonal vibrational polarizability: 2.9403669 2.0006438 7.3822179 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.5084 268.3461 437.8239 Red. masses -- 1.7161 2.1103 1.9534 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4884 0.3595 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 2 6 0.02 -0.01 0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 4 6 -0.03 -0.04 -0.14 0.03 0.00 0.05 0.00 -0.01 0.00 5 6 -0.03 0.04 0.14 -0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 7 1 0.03 0.03 -0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 8 1 0.03 -0.03 0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 9 1 0.05 -0.02 0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 10 1 0.12 0.04 -0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 11 1 -0.28 0.25 0.22 -0.29 0.03 0.12 -0.21 0.04 0.06 12 1 0.05 0.02 -0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 13 1 0.12 -0.04 0.42 0.10 0.00 0.26 0.12 0.01 0.18 14 1 -0.28 -0.25 -0.22 0.29 0.03 0.12 -0.21 -0.04 -0.06 4 5 6 A A A Frequencies -- 493.9195 550.5336 711.6519 Red. masses -- 3.7263 5.9356 1.3256 Frc consts -- 0.5356 1.0599 0.3956 IR Inten -- 7.3245 0.5007 88.4586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.14 -0.02 0.22 -0.03 0.01 -0.07 -0.05 0.02 2 6 0.15 -0.14 -0.02 0.22 0.03 -0.01 0.07 -0.05 0.02 3 6 0.11 -0.05 0.03 0.00 0.37 0.01 0.03 0.03 0.01 4 6 0.17 0.17 -0.06 -0.19 0.05 0.04 0.01 0.03 0.06 5 6 -0.17 0.17 -0.06 -0.19 -0.05 -0.04 -0.01 0.03 0.06 6 6 -0.11 -0.05 0.03 0.00 -0.37 -0.01 -0.03 0.03 0.01 7 1 -0.20 -0.06 0.10 0.09 0.19 0.07 -0.06 0.01 -0.26 8 1 0.20 -0.06 0.10 0.09 -0.19 -0.07 0.06 0.01 -0.26 9 1 -0.05 -0.06 0.26 -0.06 0.36 -0.12 -0.08 0.07 -0.36 10 1 0.13 0.05 0.12 -0.05 -0.15 0.02 0.19 0.10 -0.30 11 1 -0.34 0.31 0.02 -0.23 -0.01 -0.02 0.30 -0.19 -0.07 12 1 0.05 -0.06 0.26 -0.06 -0.36 0.12 0.08 0.07 -0.36 13 1 -0.13 0.05 0.12 -0.05 0.15 -0.02 -0.19 0.10 -0.30 14 1 0.34 0.31 0.02 -0.23 0.01 0.02 -0.30 -0.19 -0.07 7 8 9 A A A Frequencies -- 794.8816 824.7184 897.5579 Red. masses -- 1.4091 1.2476 3.1166 Frc consts -- 0.5246 0.5000 1.4793 IR Inten -- 37.9897 1.2222 2.3314 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 -0.01 0.01 -0.06 0.15 0.09 0.00 2 6 -0.05 0.03 0.05 -0.01 -0.01 0.06 -0.15 0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 -0.18 -0.05 4 6 0.03 0.01 -0.06 0.02 0.00 0.06 0.13 0.09 0.06 5 6 -0.03 0.01 -0.06 0.02 0.00 -0.06 -0.13 0.09 0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 -0.18 -0.05 7 1 0.10 0.10 -0.54 -0.02 -0.02 0.16 0.11 0.09 0.19 8 1 -0.10 0.10 -0.54 -0.02 0.02 -0.16 -0.11 0.09 0.19 9 1 0.01 -0.02 -0.27 -0.07 0.05 -0.60 0.04 -0.17 0.05 10 1 -0.02 -0.09 0.11 0.14 0.01 -0.14 0.26 0.27 -0.34 11 1 -0.11 0.26 0.01 -0.22 0.01 0.02 0.09 -0.23 -0.06 12 1 -0.01 -0.02 -0.27 -0.07 -0.05 0.60 -0.04 -0.17 0.05 13 1 0.02 -0.09 0.11 0.14 -0.01 0.14 -0.26 0.27 -0.34 14 1 0.11 0.26 0.01 -0.22 -0.01 -0.02 -0.09 -0.23 -0.06 10 11 12 A A A Frequencies -- 949.3696 952.6998 977.6911 Red. masses -- 1.3629 1.6757 2.3257 Frc consts -- 0.7237 0.8961 1.3098 IR Inten -- 0.9300 1.0205 6.0621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 2 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 3 6 0.01 -0.02 0.09 0.03 -0.03 0.00 -0.07 0.08 -0.06 4 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 6 6 -0.01 -0.02 0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 7 1 -0.03 -0.06 0.43 -0.02 -0.07 0.57 -0.13 0.05 0.39 8 1 0.03 -0.06 0.43 -0.02 0.07 -0.57 -0.13 -0.05 -0.39 9 1 -0.03 0.04 -0.50 0.12 -0.04 0.03 -0.26 0.05 0.30 10 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 0.12 0.24 -0.17 11 1 0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 12 1 0.03 0.04 -0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.30 13 1 -0.03 -0.09 0.04 -0.19 0.09 -0.19 0.12 -0.24 0.17 14 1 -0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1659 1045.0871 1076.0801 Red. masses -- 2.1964 1.7764 2.4800 Frc consts -- 1.3840 1.1431 1.6920 IR Inten -- 1.4577 13.8419 1.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.05 -0.02 0.01 0.12 0.18 0.04 2 6 -0.01 0.00 -0.05 -0.05 -0.02 0.01 0.12 -0.18 -0.04 3 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 -0.06 0.04 0.01 5 6 0.04 -0.06 0.16 -0.13 -0.03 -0.01 -0.06 -0.04 -0.01 6 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 0.11 0.02 7 1 -0.05 0.11 -0.08 0.22 -0.35 -0.02 0.08 0.23 0.01 8 1 -0.05 -0.11 0.08 -0.22 -0.35 -0.02 0.08 -0.23 -0.01 9 1 -0.21 0.08 -0.34 -0.10 0.08 0.03 -0.56 -0.10 0.08 10 1 -0.22 0.14 0.16 0.34 -0.37 -0.05 -0.09 0.08 0.01 11 1 0.40 -0.09 0.01 -0.10 -0.08 -0.01 -0.15 -0.05 0.02 12 1 -0.21 -0.08 0.34 0.10 0.08 0.03 -0.56 0.10 -0.08 13 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 -0.09 -0.08 -0.01 14 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 -0.15 0.05 -0.02 16 17 18 A A A Frequencies -- 1132.1023 1146.9610 1174.0290 Red. masses -- 1.1554 1.1384 1.2085 Frc consts -- 0.8725 0.8824 0.9814 IR Inten -- 5.2830 2.0231 0.1166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 4 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 5 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 6 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 7 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 8 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 9 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 10 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 11 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 12 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 13 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 14 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 19 20 21 A A A Frequencies -- 1202.5925 1210.6357 1262.4073 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0473 IR Inten -- 1.1101 3.4060 16.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 7 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 8 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 9 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 0.04 -0.01 0.00 10 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.20 -0.10 0.43 11 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.43 -0.21 -0.16 12 1 0.57 0.01 0.05 0.32 0.02 0.02 -0.04 -0.01 0.00 13 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.10 0.43 14 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.43 -0.21 -0.16 22 23 24 A A A Frequencies -- 1266.2741 1301.7030 1311.5418 Red. masses -- 1.1003 2.5180 1.2959 Frc consts -- 1.0394 2.5138 1.3133 IR Inten -- 35.8976 11.1442 0.8689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 0.01 4 6 0.05 0.03 -0.02 -0.10 0.23 0.00 -0.01 0.04 -0.01 5 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 0.01 0.04 -0.01 6 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 0.01 7 1 -0.02 0.03 0.00 -0.12 0.24 0.03 -0.20 0.41 0.03 8 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 0.20 0.41 0.03 9 1 0.00 0.00 0.00 0.41 -0.06 -0.06 0.40 0.00 -0.05 10 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 0.14 -0.21 0.01 11 1 -0.36 0.30 0.14 0.21 0.27 -0.03 -0.11 -0.18 0.01 12 1 0.00 0.00 0.00 0.41 0.06 0.06 -0.40 0.00 -0.05 13 1 -0.16 0.19 -0.44 0.19 0.17 0.08 -0.14 -0.21 0.01 14 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 0.11 -0.18 0.01 25 26 27 A A A Frequencies -- 1353.4585 1376.3474 1755.1669 Red. masses -- 1.9351 2.4283 9.2175 Frc consts -- 2.0886 2.7102 16.7301 IR Inten -- 16.8005 1.5720 4.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 4 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 5 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 6 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 7 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 8 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 9 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 10 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 11 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 12 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 13 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 14 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 28 29 30 A A A Frequencies -- 1776.6985 2657.3508 2675.8067 Red. masses -- 9.0377 1.0775 1.0881 Frc consts -- 16.8087 4.4831 4.5900 IR Inten -- 3.3355 1.7791 78.8713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 5 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 6 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.36 -0.23 -0.22 11 1 -0.05 -0.05 0.03 0.15 -0.06 0.53 -0.15 0.07 -0.49 12 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.36 -0.23 -0.22 14 1 0.05 -0.05 0.03 0.15 0.06 -0.53 0.15 0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0938 2738.0945 2748.3695 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6438 4.6195 4.7585 IR Inten -- 16.5375 54.9449 81.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 4 6 -0.03 -0.03 0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 5 6 0.03 -0.03 0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 0.01 0.00 0.36 0.18 0.05 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.36 0.18 0.05 9 1 0.00 -0.06 -0.01 0.00 -0.08 -0.01 -0.02 -0.57 -0.06 10 1 0.37 0.24 0.27 0.39 0.25 0.29 -0.04 -0.03 -0.03 11 1 -0.11 0.04 -0.46 0.10 -0.04 0.42 0.00 0.00 0.02 12 1 0.00 -0.06 -0.01 0.00 0.08 0.01 0.02 -0.57 -0.06 13 1 -0.37 0.24 0.27 0.39 -0.25 -0.28 0.04 -0.03 -0.03 14 1 0.11 0.04 -0.46 0.10 0.04 -0.42 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 2751.9208 2759.9921 2769.2090 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7691 4.8203 4.8856 IR Inten -- 69.6156 92.0546 68.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 3 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.31 0.15 0.05 0.51 0.25 0.08 0.54 0.27 0.08 8 1 0.31 -0.15 -0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 9 1 0.03 0.61 0.06 0.02 0.40 0.04 -0.01 -0.34 -0.04 10 1 0.04 0.02 0.03 0.02 0.02 0.02 -0.04 -0.03 -0.03 11 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.03 12 1 0.02 -0.61 -0.06 -0.02 0.40 0.04 -0.01 0.34 0.04 13 1 0.04 -0.02 -0.03 -0.02 0.02 0.02 -0.04 0.03 0.03 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02873 360.31361 681.96091 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 0.00137 Z 0.00000 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12701 Rotational constants (GHZ): 5.08337 5.00881 2.64640 Zero-point vibrational energy 300518.6 (Joules/Mol) 71.82567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.38 386.09 629.93 710.64 792.09 (Kelvin) 1023.91 1143.66 1186.58 1291.38 1365.93 1370.72 1406.68 1487.93 1503.65 1548.24 1628.84 1650.22 1689.16 1730.26 1741.83 1816.32 1821.88 1872.86 1887.01 1947.32 1980.25 2525.29 2556.27 3823.33 3849.88 3938.06 3939.50 3954.29 3959.40 3971.01 3984.27 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.200 20.282 73.565 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.320 8.539 Vibration 1 0.609 1.932 3.092 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331628D-39 -39.479349 -90.904559 Total V=0 0.147629D+14 13.169173 30.323141 Vib (Bot) 0.111392D-51 -51.953147 -119.626541 Vib (Bot) 1 0.169560D+01 0.229322 0.528034 Vib (Bot) 2 0.720801D+00 -0.142185 -0.327393 Vib (Bot) 3 0.395525D+00 -0.402826 -0.927542 Vib (Bot) 4 0.334544D+00 -0.475546 -1.094986 Vib (Bot) 5 0.284909D+00 -0.545293 -1.255584 Vib (V=0) 0.495878D+01 0.695375 1.601160 Vib (V=0) 1 0.226778D+01 0.355601 0.818801 Vib (V=0) 2 0.137724D+01 0.139010 0.320083 Vib (V=0) 3 0.113753D+01 0.055961 0.128856 Vib (V=0) 4 0.110160D+01 0.042023 0.096762 Vib (V=0) 5 0.107548D+01 0.031601 0.072764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105730D+06 5.024198 11.568644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020715 -0.000003963 -0.000000567 2 6 -0.000020176 0.000003905 0.000000418 3 6 0.000021225 -0.000006543 -0.000014688 4 6 -0.000030616 -0.000018814 0.000012156 5 6 -0.000028411 0.000020433 -0.000011763 6 6 0.000018228 0.000005232 0.000014389 7 1 0.000006793 0.000000597 0.000003395 8 1 0.000006892 -0.000000639 -0.000003445 9 1 -0.000004354 0.000013815 0.000012171 10 1 0.000010646 0.000003499 -0.000016689 11 1 0.000017183 -0.000017720 0.000005975 12 1 -0.000004748 -0.000014258 -0.000012470 13 1 0.000011307 -0.000003379 0.000016603 14 1 0.000016746 0.000017835 -0.000005484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030616 RMS 0.000013711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016669 RMS 0.000006595 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00605 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03940 0.07338 0.07926 0.07928 0.09532 Eigenvalues --- 0.10345 0.10564 0.10713 0.10907 0.14474 Eigenvalues --- 0.14635 0.15895 0.24754 0.25233 0.25328 Eigenvalues --- 0.25399 0.26480 0.27524 0.27749 0.28135 Eigenvalues --- 0.34110 0.37320 0.39318 0.42063 0.67505 Eigenvalues --- 0.72971 Angle between quadratic step and forces= 66.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022640 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76792 -0.00001 0.00000 -0.00002 -0.00002 2.76790 R2 2.53657 -0.00001 0.00000 -0.00003 -0.00003 2.53654 R3 2.05444 0.00001 0.00000 0.00003 0.00003 2.05447 R4 2.53657 -0.00001 0.00000 -0.00003 -0.00003 2.53654 R5 2.05444 0.00001 0.00000 0.00003 0.00003 2.05447 R6 2.83797 0.00000 0.00000 0.00004 0.00004 2.83801 R7 2.05394 -0.00002 0.00000 -0.00006 -0.00006 2.05388 R8 2.91128 -0.00001 0.00000 0.00005 0.00005 2.91133 R9 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R10 2.10155 -0.00001 0.00000 -0.00007 -0.00007 2.10148 R11 2.83798 0.00000 0.00000 0.00003 0.00003 2.83801 R12 2.10155 -0.00001 0.00000 -0.00007 -0.00007 2.10148 R13 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R14 2.05394 -0.00002 0.00000 -0.00006 -0.00006 2.05388 A1 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04190 0.00000 0.00000 -0.00003 -0.00003 2.04187 A3 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 A4 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A5 2.04190 0.00000 0.00000 -0.00003 -0.00003 2.04187 A6 2.13631 0.00000 0.00000 0.00001 0.00001 2.13631 A7 2.12764 0.00000 0.00000 0.00003 0.00003 2.12768 A8 2.13619 0.00001 0.00000 0.00006 0.00006 2.13625 A9 2.01891 0.00000 0.00000 -0.00009 -0.00009 2.01882 A10 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A11 1.92591 0.00000 0.00000 -0.00014 -0.00014 1.92577 A12 1.88458 0.00000 0.00000 -0.00003 -0.00003 1.88455 A13 1.90970 0.00000 0.00000 -0.00006 -0.00006 1.90965 A14 1.91237 -0.00001 0.00000 -0.00013 -0.00013 1.91224 A15 1.84798 0.00001 0.00000 0.00034 0.00034 1.84832 A16 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A17 1.91237 -0.00001 0.00000 -0.00013 -0.00013 1.91224 A18 1.90970 0.00000 0.00000 -0.00005 -0.00005 1.90965 A19 1.88458 0.00000 0.00000 -0.00003 -0.00003 1.88455 A20 1.92591 0.00000 0.00000 -0.00015 -0.00015 1.92577 A21 1.84798 0.00001 0.00000 0.00035 0.00035 1.84832 A22 2.12764 0.00000 0.00000 0.00003 0.00003 2.12768 A23 2.13619 0.00001 0.00000 0.00006 0.00006 2.13625 A24 2.01891 -0.00001 0.00000 -0.00009 -0.00009 2.01882 D1 -0.18598 0.00000 0.00000 0.00002 0.00002 -0.18596 D2 2.95317 0.00000 0.00000 0.00001 0.00001 2.95318 D3 2.95317 0.00000 0.00000 0.00001 0.00001 2.95318 D4 -0.19087 0.00000 0.00000 0.00001 0.00001 -0.19086 D5 -0.02742 0.00000 0.00000 0.00010 0.00010 -0.02732 D6 -3.13584 0.00001 0.00000 0.00024 0.00024 -3.13560 D7 3.11676 0.00000 0.00000 0.00010 0.00010 3.11686 D8 0.00834 0.00000 0.00000 0.00024 0.00024 0.00858 D9 -0.02742 0.00000 0.00000 0.00010 0.00010 -0.02732 D10 -3.13583 0.00001 0.00000 0.00024 0.00024 -3.13560 D11 3.11675 0.00000 0.00000 0.00010 0.00010 3.11686 D12 0.00834 0.00000 0.00000 0.00024 0.00024 0.00858 D13 0.40901 0.00000 0.00000 -0.00031 -0.00031 0.40870 D14 2.55792 0.00000 0.00000 -0.00046 -0.00046 2.55746 D15 -1.71310 0.00001 0.00000 -0.00014 -0.00014 -1.71324 D16 -2.76367 0.00000 0.00000 -0.00044 -0.00044 -2.76410 D17 -0.61476 -0.00001 0.00000 -0.00059 -0.00059 -0.61534 D18 1.39741 0.00001 0.00000 -0.00027 -0.00027 1.39714 D19 -0.57022 0.00000 0.00000 0.00039 0.00039 -0.56983 D20 1.53625 0.00000 0.00000 0.00029 0.00029 1.53653 D21 -2.72803 0.00001 0.00000 0.00059 0.00059 -2.72744 D22 -2.72803 0.00001 0.00000 0.00059 0.00059 -2.72744 D23 -0.62156 0.00000 0.00000 0.00048 0.00048 -0.62108 D24 1.39734 0.00001 0.00000 0.00079 0.00079 1.39813 D25 1.53625 0.00000 0.00000 0.00029 0.00029 1.53653 D26 -2.64047 -0.00001 0.00000 0.00018 0.00018 -2.64029 D27 -0.62156 0.00000 0.00000 0.00049 0.00049 -0.62108 D28 0.40900 0.00000 0.00000 -0.00030 -0.00030 0.40870 D29 -2.76367 0.00000 0.00000 -0.00044 -0.00044 -2.76410 D30 -1.71310 0.00001 0.00000 -0.00014 -0.00014 -1.71324 D31 1.39741 0.00001 0.00000 -0.00027 -0.00027 1.39714 D32 2.55792 0.00000 0.00000 -0.00045 -0.00045 2.55746 D33 -0.61475 -0.00001 0.00000 -0.00059 -0.00059 -0.61534 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.410278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1121 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1121 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6062 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9923 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6063 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9922 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4013 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.905 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3948 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6751 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3638 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3466 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9784 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4179 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5709 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8814 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3638 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5708 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4178 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9785 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3468 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8814 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3948 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6752 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6557 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.2042 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.2042 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.936 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5709 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6702 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.577 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4777 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.571 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6701 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.5769 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4778 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4344 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.558 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1534 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3466 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0656 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6713 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 88.0206 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3048 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3047 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6128 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0618 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 88.0206 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.2876 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.613 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4342 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3465 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1536 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0658 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.5578 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C6H8|FP1615|21-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5801951783,0.1803252913,0.1415991859|C,-1.580 1612564,-1.2393034624,-0.2190413455|C,-2.7304477589,-1.9281215846,-0.2 833196119|C,-4.0534564265,-1.2957343345,0.0408790482|C,-4.0535054425,0 .2366086893,-0.118242942|C,-2.7305190606,0.8690775824,0.2059129591|H,- 0.6158768143,0.6358640331,0.3525440732|H,-0.61582386,-1.6947876498,-0. 4300164267|H,-2.7637148838,-2.9831059661,-0.5426456954|H,-4.853084026, -1.7312965339,-0.5891977902|H,-4.3133435773,0.5022781708,-1.1664084195 |H,-2.7638382716,1.9240598871,0.4652422779|H,-4.8531402391,0.672121477 7,0.5118596242|H,-4.3132427347,-1.5614209305,1.0890524327||Version=EM6 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:28:50 2018.