Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10252. 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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\ex ercise1_product_opt_pm6_trial1.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; -------------------------------- exercise1_product_opt_pm6_trial1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.52247 -0.80736 0. C -2.19247 -0.80736 0. C -1.54799 0.60372 0. C -2.09765 1.40825 1.16066 C -3.61278 1.40891 1.16017 C -4.16558 -0.00171 1.15888 H -0.42939 0.56972 0.06271 H -1.81718 -1.35722 -0.90191 H -3.89516 -0.37433 -0.96539 H -1.72512 0.97341 2.12527 H -1.72163 2.46239 1.09867 H -3.9881 1.95834 2.06229 H -3.98463 1.95551 0.25385 H -3.89957 -0.50743 2.12419 H -5.28412 0.03335 1.09394 H -1.81661 1.10935 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 estimate D2E/DX2 ! ! R2 R(1,6) 1.551 estimate D2E/DX2 ! ! R3 R(1,9) 1.1218 estimate D2E/DX2 ! ! R4 R(2,3) 1.5513 estimate D2E/DX2 ! ! R5 R(2,8) 1.121 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(3,16) 1.1217 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,10) 1.1218 estimate D2E/DX2 ! ! R11 R(4,11) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.121 estimate D2E/DX2 ! ! R14 R(5,13) 1.1218 estimate D2E/DX2 ! ! R15 R(6,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4962 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4042 estimate D2E/DX2 ! ! A3 A(6,1,9) 107.7424 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5477 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A6 A(3,2,8) 107.8838 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4037 estimate D2E/DX2 ! ! A8 A(2,3,7) 112.7694 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.0922 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A12 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.4111 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.4233 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.5 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.3914 estimate D2E/DX2 ! ! A24 A(12,5,13) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.4497 estimate D2E/DX2 ! ! A26 A(1,6,14) 108.0875 estimate D2E/DX2 ! ! A27 A(1,6,15) 112.7491 estimate D2E/DX2 ! ! A28 A(5,6,14) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! A30 A(14,6,15) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 65.8411 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -55.5279 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 54.1174 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -64.9789 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 176.3476 estimate D2E/DX2 ! ! D8 D(9,1,6,5) -67.8282 estimate D2E/DX2 ! ! D9 D(9,1,6,14) 173.0755 estimate D2E/DX2 ! ! D10 D(9,1,6,15) 54.402 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 54.2932 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 176.5212 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -64.7745 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 176.5773 estimate D2E/DX2 ! ! D15 D(8,2,3,7) -61.1948 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 57.5095 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -52.4621 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 68.5682 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -173.7997 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -55.5468 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 62.0853 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -173.1864 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -55.5543 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D28 D(3,4,5,13) -65.8064 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -65.785 estimate D2E/DX2 ! ! D30 D(10,4,5,12) 55.5927 estimate D2E/DX2 ! ! D31 D(10,4,5,13) 173.1705 estimate D2E/DX2 ! ! D32 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D33 D(11,4,5,12) -62.0395 estimate D2E/DX2 ! ! D34 D(11,4,5,13) 55.5383 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -52.3817 estimate D2E/DX2 ! ! D36 D(4,5,6,14) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -173.7559 estimate D2E/DX2 ! ! D39 D(12,5,6,14) -55.4866 estimate D2E/DX2 ! ! D40 D(12,5,6,15) 62.1326 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 68.6603 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -173.0704 estimate D2E/DX2 ! ! D43 D(13,5,6,15) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522472 -0.807363 0.000000 2 6 0 -2.192472 -0.807363 0.000000 3 6 0 -1.547988 0.603715 0.000000 4 6 0 -2.097651 1.408252 1.160661 5 6 0 -3.612776 1.408913 1.160172 6 6 0 -4.165576 -0.001708 1.158876 7 1 0 -0.429389 0.569724 0.062714 8 1 0 -1.817178 -1.357222 -0.901910 9 1 0 -3.895160 -0.374334 -0.965385 10 1 0 -1.725116 0.973407 2.125272 11 1 0 -1.721628 2.462389 1.098666 12 1 0 -3.988096 1.958341 2.062286 13 1 0 -3.984631 1.955514 0.253849 14 1 0 -3.899572 -0.507430 2.124191 15 1 0 -5.284124 0.033353 1.093938 16 1 0 -1.816606 1.109348 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330000 0.000000 3 C 2.426876 1.551290 0.000000 4 C 2.878576 2.503013 1.515435 0.000000 5 C 2.503205 2.876655 2.501538 1.515125 0.000000 6 C 1.551018 2.425946 2.925970 2.502859 1.515071 7 H 3.386364 2.238027 1.120871 2.166037 3.470246 8 H 2.005945 1.120996 2.175127 3.461316 3.889455 9 H 1.121775 2.004652 2.719883 3.305862 2.788853 10 H 3.304302 2.811822 2.164446 1.121761 2.164334 11 H 3.891193 3.481385 2.166076 1.120911 2.165649 12 H 3.481228 3.889268 3.470182 2.165481 1.120958 13 H 2.812742 3.302993 2.798040 2.163908 1.121816 14 H 2.178153 2.741594 3.358091 2.800919 2.164245 15 H 2.237615 3.385530 3.934555 3.471082 2.165631 16 H 2.741187 2.178395 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 3.405764 2.563119 0.000000 9 H 2.173582 3.736282 2.299588 0.000000 10 H 2.800110 2.469011 3.821536 4.009695 0.000000 11 H 3.471063 2.515007 4.312872 4.126929 1.808590 12 H 2.165512 4.311721 4.948970 3.823193 2.468834 13 H 2.163916 3.820562 4.124058 2.631108 3.093892 14 H 1.121760 4.177573 3.770384 3.092445 2.630806 15 H 1.120980 4.991950 4.235189 2.517189 3.822812 16 H 3.355745 1.808543 2.467365 2.553762 3.094160 11 12 13 14 15 11 H 0.000000 12 H 2.513863 0.000000 13 H 2.468161 1.808443 0.000000 14 H 3.822953 2.468136 3.093785 0.000000 15 H 4.311800 2.514551 2.467617 1.808550 0.000000 16 H 2.469126 3.820716 2.626940 4.061159 4.173584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000482 -1.479604 0.118968 2 6 0 -1.123732 -0.915479 -0.315744 3 6 0 -1.333194 0.548310 0.153242 4 6 0 -0.120914 1.376004 -0.223374 5 6 0 1.158605 0.733755 0.272562 6 6 0 1.290122 -0.691187 -0.225117 7 1 0 -2.255867 1.014738 -0.279739 8 1 0 -2.004108 -1.517095 0.030129 9 1 0 -0.046391 -1.590181 1.234335 10 1 0 -0.075678 1.484730 -1.338936 11 1 0 -0.218106 2.404389 0.211851 12 1 0 2.038999 1.335064 -0.073676 13 1 0 1.167294 0.738788 1.394333 14 1 0 1.408848 -0.687209 -1.340570 15 1 0 2.211938 -1.157423 0.210171 16 1 0 -1.449364 0.543401 1.268881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7798599 4.6250456 2.6625184 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.3479960544 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112450747169 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09181 -0.95127 -0.93679 -0.77691 -0.74036 Alpha occ. eigenvalues -- -0.66124 -0.59462 -0.54517 -0.53005 -0.51779 Alpha occ. eigenvalues -- -0.48706 -0.47315 -0.45105 -0.42654 -0.41530 Alpha occ. eigenvalues -- -0.40164 -0.30991 Alpha virt. eigenvalues -- 0.00328 0.14659 0.15556 0.16104 0.16649 Alpha virt. eigenvalues -- 0.17790 0.20118 0.20557 0.21061 0.21286 Alpha virt. eigenvalues -- 0.22182 0.22382 0.22469 0.23314 0.23466 Alpha virt. eigenvalues -- 0.24030 0.24561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188114 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165548 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.221067 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.263807 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254365 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.278308 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.867381 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880029 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856973 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873548 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870615 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.872284 0.000000 0.000000 0.000000 14 H 0.000000 0.856378 0.000000 0.000000 15 H 0.000000 0.000000 0.869862 0.000000 16 H 0.000000 0.000000 0.000000 0.862915 Mulliken charges: 1 1 C -0.188114 2 C -0.165548 3 C -0.221067 4 C -0.263807 5 C -0.254365 6 C -0.278308 7 H 0.132619 8 H 0.119971 9 H 0.181195 10 H 0.143027 11 H 0.126452 12 H 0.129385 13 H 0.127716 14 H 0.143622 15 H 0.130138 16 H 0.137085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006919 2 C -0.045577 3 C 0.048637 4 C 0.005671 5 C 0.002735 6 C -0.004547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1193 Y= 1.3661 Z= 1.2643 Tot= 1.8652 N-N= 1.473479960544D+02 E-N=-2.528316512779D+02 KE=-2.101810033099D+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 -0.043449034 0.070307008 0.033562164 2 6 0.038970616 0.024385670 -0.079679836 3 6 0.020506464 -0.022962590 0.030700269 4 6 0.012762218 0.013248773 0.011606969 5 6 -0.011202613 0.017652947 0.000850177 6 6 -0.007382767 -0.028022754 -0.003668181 7 1 -0.008267529 -0.002683282 -0.002224675 8 1 0.013482610 -0.007096867 0.015174043 9 1 -0.022635630 -0.047788644 -0.001389811 10 1 -0.000680883 0.004007730 -0.004790539 11 1 -0.000890951 -0.005766127 0.002909681 12 1 0.000765818 -0.001464970 -0.006492847 13 1 0.000564461 -0.000966203 0.006680321 14 1 -0.004824669 0.001445219 -0.006002774 15 1 0.009685609 -0.004682593 -0.000879826 16 1 0.002596282 -0.009613317 0.003644865 ------------------------------------------------------------------- Cartesian Forces: Max 0.079679836 RMS 0.022303835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053630699 RMS 0.011134395 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00617 0.00799 0.01322 0.02114 0.02966 Eigenvalues --- 0.03700 0.04140 0.04502 0.04614 0.05050 Eigenvalues --- 0.05420 0.06123 0.06256 0.07253 0.08180 Eigenvalues --- 0.08199 0.08349 0.08750 0.08785 0.09099 Eigenvalues --- 0.12152 0.12342 0.12423 0.16260 0.16934 Eigenvalues --- 0.22381 0.26904 0.27016 0.30099 0.30196 Eigenvalues --- 0.30232 0.31380 0.31384 0.31386 0.31386 Eigenvalues --- 0.31394 0.31463 0.31465 0.31467 0.31472 Eigenvalues --- 0.31476 0.57117 RFO step: Lambda=-6.58514830D-02 EMin= 6.17137131D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.07674710 RMS(Int)= 0.01446381 Iteration 2 RMS(Cart)= 0.01424416 RMS(Int)= 0.00328494 Iteration 3 RMS(Cart)= 0.00041653 RMS(Int)= 0.00325413 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00325413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51334 0.05363 0.00000 0.08061 0.08236 2.59570 R2 2.93100 -0.01607 0.00000 -0.05027 -0.04949 2.88151 R3 2.11985 -0.00973 0.00000 -0.02451 -0.02451 2.09534 R4 2.93151 -0.02099 0.00000 -0.05590 -0.05551 2.87600 R5 2.11838 -0.00421 0.00000 -0.01059 -0.01059 2.10779 R6 2.86376 0.01386 0.00000 0.04070 0.03992 2.90368 R7 2.11814 -0.00829 0.00000 -0.02084 -0.02084 2.09730 R8 2.11967 -0.00809 0.00000 -0.02037 -0.02037 2.09930 R9 2.86317 0.02485 0.00000 0.05815 0.05636 2.91953 R10 2.11982 -0.00590 0.00000 -0.01485 -0.01485 2.10497 R11 2.11821 -0.00588 0.00000 -0.01478 -0.01478 2.10344 R12 2.86307 0.01950 0.00000 0.04741 0.04727 2.91034 R13 2.11830 -0.00620 0.00000 -0.01558 -0.01558 2.10272 R14 2.11992 -0.00605 0.00000 -0.01525 -0.01525 2.10467 R15 2.11982 -0.00696 0.00000 -0.01753 -0.01753 2.10229 R16 2.11834 -0.00976 0.00000 -0.02453 -0.02453 2.09382 A1 1.99834 -0.00354 0.00000 0.01560 0.01151 2.00985 A2 1.90946 0.01226 0.00000 0.11983 0.11124 2.02070 A3 1.88046 0.01257 0.00000 0.08839 0.07671 1.95717 A4 1.99923 0.01172 0.00000 0.07916 0.07113 2.07036 A5 1.91217 0.01069 0.00000 0.10820 0.09202 2.00420 A6 1.88293 0.00692 0.00000 0.07911 0.06362 1.94655 A7 1.90946 0.00128 0.00000 0.02213 0.02021 1.92967 A8 1.96820 -0.00020 0.00000 0.00543 0.00505 1.97324 A9 1.88656 -0.00681 0.00000 -0.05689 -0.05633 1.83023 A10 1.91264 0.00442 0.00000 0.02448 0.02388 1.93652 A11 1.90967 0.00175 0.00000 0.00814 0.00939 1.91905 A12 1.87630 -0.00057 0.00000 -0.00480 -0.00543 1.87087 A13 1.94195 0.00536 0.00000 0.02093 0.01859 1.96054 A14 1.90958 -0.00246 0.00000 -0.00775 -0.00744 1.90214 A15 1.91265 -0.00015 0.00000 0.00146 0.00206 1.91471 A16 1.90980 -0.00316 0.00000 -0.02347 -0.02260 1.88720 A17 1.91244 0.00071 0.00000 0.01824 0.01854 1.93097 A18 1.87623 -0.00053 0.00000 -0.01061 -0.01083 1.86540 A19 1.94385 -0.00806 0.00000 -0.03501 -0.03571 1.90814 A20 1.91216 -0.00204 0.00000 -0.01245 -0.01246 1.89970 A21 1.90917 0.00774 0.00000 0.03772 0.03793 1.94710 A22 1.91227 0.00348 0.00000 0.00061 0.00053 1.91279 A23 1.90924 0.00189 0.00000 0.02255 0.02257 1.93181 A24 1.87588 -0.00280 0.00000 -0.01245 -0.01242 1.86346 A25 1.91026 0.00400 0.00000 0.01031 0.00944 1.91970 A26 1.88648 0.00438 0.00000 0.01132 0.01120 1.89768 A27 1.96784 -0.01014 0.00000 -0.03621 -0.03635 1.93150 A28 1.90974 -0.00870 0.00000 -0.03632 -0.03472 1.87502 A29 1.91241 0.01117 0.00000 0.06033 0.05982 1.97222 A30 1.87608 -0.00114 0.00000 -0.01162 -0.01136 1.86472 D1 -0.96330 0.01136 0.00000 0.12706 0.12996 -0.83334 D2 -3.08159 -0.01382 0.00000 -0.11211 -0.11659 3.08501 D3 1.14914 0.03433 0.00000 0.34133 0.34859 1.49774 D4 -0.96914 0.00916 0.00000 0.10216 0.10204 -0.86710 D5 0.94453 -0.00324 0.00000 -0.02887 -0.02550 0.91903 D6 -1.13410 0.00239 0.00000 0.00235 0.00442 -1.12968 D7 3.07785 0.00702 0.00000 0.03112 0.03267 3.11052 D8 -1.18383 -0.02589 0.00000 -0.25797 -0.25707 -1.44090 D9 3.02074 -0.02026 0.00000 -0.22674 -0.22715 2.79358 D10 0.94949 -0.01563 0.00000 -0.19797 -0.19890 0.75059 D11 0.94760 -0.01888 0.00000 -0.16972 -0.17015 0.77745 D12 3.08088 -0.01244 0.00000 -0.11878 -0.12027 2.96061 D13 -1.13053 -0.01774 0.00000 -0.15886 -0.15967 -1.29020 D14 3.08186 0.00789 0.00000 0.08151 0.08413 -3.11720 D15 -1.06805 0.01433 0.00000 0.13246 0.13401 -0.93404 D16 1.00373 0.00902 0.00000 0.09237 0.09461 1.09834 D17 -0.91564 0.00713 0.00000 0.08168 0.08159 -0.83405 D18 1.19674 0.00500 0.00000 0.06064 0.06020 1.25694 D19 -3.03338 0.00283 0.00000 0.04410 0.04399 -2.98939 D20 -3.08185 0.00357 0.00000 0.04376 0.04397 -3.03788 D21 -0.96948 0.00144 0.00000 0.02272 0.02258 -0.94690 D22 1.08359 -0.00073 0.00000 0.00618 0.00637 1.08996 D23 1.14814 0.00066 0.00000 0.03051 0.03053 1.17867 D24 -3.02267 -0.00147 0.00000 0.00947 0.00914 -3.01353 D25 -0.96960 -0.00365 0.00000 -0.00707 -0.00707 -0.97668 D26 0.96409 -0.00094 0.00000 0.01278 0.01132 0.97541 D27 3.08253 -0.00322 0.00000 -0.01778 -0.01820 3.06432 D28 -1.14854 -0.00328 0.00000 -0.01806 -0.01856 -1.16710 D29 -1.14816 0.00079 0.00000 0.02461 0.02392 -1.12424 D30 0.97028 -0.00149 0.00000 -0.00596 -0.00561 0.96467 D31 3.02240 -0.00155 0.00000 -0.00624 -0.00596 3.01644 D32 3.08195 0.00286 0.00000 0.04056 0.03968 3.12163 D33 -1.08279 0.00058 0.00000 0.00999 0.01016 -1.07264 D34 0.96933 0.00053 0.00000 0.00971 0.00980 0.97913 D35 -0.91423 -0.00926 0.00000 -0.05969 -0.05905 -0.97329 D36 1.14995 -0.00672 0.00000 -0.06132 -0.06050 1.08945 D37 -3.08039 -0.00667 0.00000 -0.06145 -0.06099 -3.14138 D38 -3.03261 -0.00376 0.00000 -0.02151 -0.02151 -3.05412 D39 -0.96842 -0.00122 0.00000 -0.02314 -0.02295 -0.99138 D40 1.08442 -0.00117 0.00000 -0.02327 -0.02345 1.06097 D41 1.19835 -0.00350 0.00000 -0.01997 -0.02004 1.17831 D42 -3.02065 -0.00097 0.00000 -0.02160 -0.02149 -3.04214 D43 -0.96781 -0.00092 0.00000 -0.02173 -0.02198 -0.98979 Item Value Threshold Converged? Maximum Force 0.053631 0.000450 NO RMS Force 0.011134 0.000300 NO Maximum Displacement 0.421951 0.001800 NO RMS Displacement 0.083233 0.001200 NO Predicted change in Energy=-5.107447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570229 -0.769543 -0.018580 2 6 0 -2.199880 -0.733401 -0.105566 3 6 0 -1.496947 0.611117 0.014332 4 6 0 -2.087887 1.427503 1.174211 5 6 0 -3.632381 1.453162 1.146899 6 6 0 -4.166314 0.008595 1.149446 7 1 0 -0.395568 0.518378 0.114933 8 1 0 -1.766269 -1.350120 -0.927600 9 1 0 -4.118447 -0.587581 -0.965047 10 1 0 -1.765805 0.972532 2.138595 11 1 0 -1.677896 2.462099 1.152079 12 1 0 -3.999007 1.988113 2.051080 13 1 0 -4.016871 2.013127 0.264269 14 1 0 -3.837517 -0.466543 2.100108 15 1 0 -5.272901 -0.043989 1.130248 16 1 0 -1.696511 1.124090 -0.950624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373583 0.000000 3 C 2.491146 1.521914 0.000000 4 C 2.906390 2.513937 1.536560 0.000000 5 C 2.510502 2.898583 2.559653 1.544948 0.000000 6 C 1.524828 2.447954 2.962607 2.516700 1.540086 7 H 3.428563 2.207060 1.109845 2.193746 3.523596 8 H 2.101823 1.115393 2.192310 3.498034 3.955288 9 H 1.108807 2.107337 3.044392 3.572137 2.976778 10 H 3.308198 2.852172 2.171496 1.113900 2.167619 11 H 3.923630 3.473522 2.180216 1.113090 2.199543 12 H 3.474480 3.910834 3.507815 2.176134 1.112714 13 H 2.832445 3.313858 2.894498 2.211771 1.113746 14 H 2.156870 2.760084 3.315129 2.739690 2.153126 15 H 2.178376 3.383191 3.991523 3.508779 2.221045 16 H 2.822299 2.101851 1.110904 2.181779 2.873235 6 7 8 9 10 6 C 0.000000 7 H 3.943175 0.000000 8 H 3.452599 2.541060 0.000000 9 H 2.197452 4.031046 2.472975 0.000000 10 H 2.769483 2.485762 3.846591 4.195410 0.000000 11 H 3.494555 2.549135 4.343488 4.442865 1.788785 12 H 2.181612 4.346672 5.000145 3.968058 2.454843 13 H 2.196366 3.920512 4.218672 2.878405 3.108575 14 H 1.112484 4.093654 3.773300 3.080381 2.522778 15 H 1.108001 5.013531 4.270501 2.453267 3.788113 16 H 3.428491 1.787387 2.475300 2.965771 3.093711 11 12 13 14 15 11 H 0.000000 12 H 2.533855 0.000000 13 H 2.541768 1.787076 0.000000 14 H 3.760274 2.460451 3.090507 0.000000 15 H 4.382352 2.569080 2.561105 1.783117 0.000000 16 H 2.492383 3.880496 2.765939 4.052281 4.299418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247788 -1.470434 0.101088 2 6 0 -1.014838 -1.048772 -0.237599 3 6 0 -1.432899 0.368143 0.128182 4 6 0 -0.312366 1.364825 -0.206551 5 6 0 1.065587 0.893959 0.309585 6 6 0 1.371781 -0.504609 -0.257970 7 1 0 -2.390108 0.674213 -0.342805 8 1 0 -1.826867 -1.783081 -0.024291 9 1 0 0.360668 -1.880835 1.124944 10 1 0 -0.247577 1.479155 -1.312672 11 1 0 -0.565034 2.366601 0.207661 12 1 0 1.842447 1.613613 -0.032056 13 1 0 1.104132 0.883919 1.422619 14 1 0 1.422293 -0.411126 -1.365368 15 1 0 2.350646 -0.902400 0.075576 16 1 0 -1.600917 0.341274 1.225978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076047 4.5278344 2.5927356 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5224018008 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997512 -0.008076 -0.003867 -0.069930 Ang= -8.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.645758680978E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0031 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 0.021574939 0.055691129 0.011126543 2 6 -0.020701451 0.010322424 -0.058998799 3 6 0.001734885 -0.017026588 0.029885476 4 6 0.000666832 0.004776435 0.001173847 5 6 0.001227569 0.001958475 0.000321108 6 6 0.000727436 -0.009544522 -0.004734524 7 1 -0.003855268 -0.000449310 0.000693081 8 1 0.002851388 -0.000166370 0.013738640 9 1 -0.007096349 -0.039856647 0.009930338 10 1 0.000602058 0.002237120 -0.002559038 11 1 -0.002701940 -0.003817269 0.000661262 12 1 0.000016297 -0.000828705 -0.003945266 13 1 0.003196266 -0.003082046 0.004107508 14 1 -0.003552136 -0.001984281 -0.001200470 15 1 0.003716112 0.002689856 0.000211674 16 1 0.001593361 -0.000919700 -0.000411379 ------------------------------------------------------------------- Cartesian Forces: Max 0.058998799 RMS 0.015218274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026832113 RMS 0.005926466 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.79D-02 DEPred=-5.11D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-01 DXNew= 5.0454D-01 2.1868D+00 Trust test= 9.37D-01 RLast= 7.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.00806 0.01314 0.02011 0.02538 Eigenvalues --- 0.03530 0.03750 0.04264 0.04489 0.05028 Eigenvalues --- 0.05430 0.06053 0.06237 0.07229 0.07920 Eigenvalues --- 0.08345 0.08463 0.09014 0.09170 0.10009 Eigenvalues --- 0.12158 0.12845 0.13484 0.16604 0.17009 Eigenvalues --- 0.22177 0.25178 0.26990 0.29930 0.30126 Eigenvalues --- 0.30294 0.31129 0.31381 0.31386 0.31389 Eigenvalues --- 0.31430 0.31435 0.31466 0.31470 0.31473 Eigenvalues --- 0.32371 0.66185 RFO step: Lambda=-4.42637842D-02 EMin= 5.90162585D-03 Quartic linear search produced a step of 1.42240. Iteration 1 RMS(Cart)= 0.07568466 RMS(Int)= 0.07884583 Iteration 2 RMS(Cart)= 0.04546024 RMS(Int)= 0.02738916 Iteration 3 RMS(Cart)= 0.01750628 RMS(Int)= 0.01530851 Iteration 4 RMS(Cart)= 0.00073894 RMS(Int)= 0.01528199 Iteration 5 RMS(Cart)= 0.00000878 RMS(Int)= 0.01528199 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.01528199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59570 -0.01658 0.11715 -0.16425 -0.03654 2.55916 R2 2.88151 -0.00798 -0.07040 0.00711 -0.05620 2.82530 R3 2.09534 -0.01151 -0.03486 -0.03193 -0.06678 2.02856 R4 2.87600 -0.01183 -0.07896 0.00275 -0.07299 2.80301 R5 2.10779 -0.00892 -0.01506 -0.03612 -0.05118 2.05661 R6 2.90368 -0.00189 0.05678 -0.05614 -0.00673 2.89695 R7 2.09730 -0.00373 -0.02964 0.00731 -0.02233 2.07498 R8 2.09930 -0.00035 -0.02897 0.02576 -0.00321 2.09609 R9 2.91953 -0.00209 0.08016 -0.08927 -0.01931 2.90021 R10 2.10497 -0.00296 -0.02113 0.00348 -0.01765 2.08731 R11 2.10344 -0.00456 -0.02102 -0.00565 -0.02668 2.07676 R12 2.91034 -0.00046 0.06724 -0.06975 -0.00427 2.90607 R13 2.10272 -0.00361 -0.02216 0.00079 -0.02136 2.08136 R14 2.10467 -0.00591 -0.02169 -0.01275 -0.03445 2.07023 R15 2.10229 -0.00123 -0.02493 0.01693 -0.00801 2.09428 R16 2.09382 -0.00384 -0.03489 0.01167 -0.02321 2.07060 A1 2.00985 0.00243 0.01637 0.04133 0.03194 2.04178 A2 2.02070 0.00383 0.15823 0.02355 0.12297 2.14368 A3 1.95717 0.00667 0.10911 0.04918 0.09284 2.05001 A4 2.07036 0.00439 0.10117 -0.00280 0.06219 2.13256 A5 2.00420 0.00284 0.13089 0.02460 0.08571 2.08991 A6 1.94655 0.00523 0.09050 0.05718 0.07966 2.02621 A7 1.92967 0.00352 0.02875 0.02927 0.05258 1.98225 A8 1.97324 0.00021 0.00718 0.00661 0.01185 1.98509 A9 1.83023 -0.00315 -0.08013 0.02182 -0.05531 1.77492 A10 1.93652 -0.00053 0.03397 -0.03048 0.00054 1.93706 A11 1.91905 -0.00066 0.01335 -0.02774 -0.00958 1.90947 A12 1.87087 0.00033 -0.00773 0.00113 -0.00785 1.86302 A13 1.96054 -0.00160 0.02644 -0.02129 -0.00539 1.95515 A14 1.90214 0.00029 -0.01058 0.01238 0.00142 1.90356 A15 1.91471 0.00108 0.00293 0.00129 0.00991 1.92462 A16 1.88720 -0.00036 -0.03214 0.01437 -0.01335 1.87386 A17 1.93097 0.00126 0.02636 -0.00997 0.01787 1.94884 A18 1.86540 -0.00067 -0.01541 0.00513 -0.01161 1.85378 A19 1.90814 -0.00594 -0.05079 0.00637 -0.04813 1.86001 A20 1.89970 0.00016 -0.01772 0.00647 -0.01245 1.88725 A21 1.94710 0.00322 0.05395 -0.02216 0.03456 1.98166 A22 1.91279 0.00181 0.00075 -0.00557 -0.00238 1.91042 A23 1.93181 0.00207 0.03210 0.00187 0.03240 1.96420 A24 1.86346 -0.00116 -0.01767 0.01324 -0.00471 1.85875 A25 1.91970 0.00151 0.01343 -0.00595 0.00828 1.92798 A26 1.89768 0.00170 0.01593 -0.00426 0.01196 1.90964 A27 1.93150 -0.00228 -0.05170 0.04276 -0.01121 1.92029 A28 1.87502 -0.00320 -0.04938 0.01123 -0.03357 1.84145 A29 1.97222 0.00266 0.08509 -0.04377 0.03738 2.00961 A30 1.86472 -0.00048 -0.01616 0.00028 -0.01496 1.84976 D1 -0.83334 0.00941 0.18485 0.09726 0.28677 -0.54656 D2 3.08501 -0.00817 -0.16584 -0.02532 -0.19980 2.88520 D3 1.49774 0.02683 0.49584 0.24647 0.76159 2.25932 D4 -0.86710 0.00925 0.14514 0.12388 0.27501 -0.59209 D5 0.91903 -0.00039 -0.03627 -0.04501 -0.07177 0.84726 D6 -1.12968 0.00162 0.00629 -0.05268 -0.04290 -1.17258 D7 3.11052 0.00249 0.04648 -0.07500 -0.02541 3.08511 D8 -1.44090 -0.01598 -0.36566 -0.17728 -0.53616 -1.97706 D9 2.79358 -0.01397 -0.32311 -0.18495 -0.50730 2.28629 D10 0.75059 -0.01310 -0.28292 -0.20726 -0.48981 0.26079 D11 0.77745 -0.01034 -0.24202 -0.06738 -0.30734 0.47011 D12 2.96061 -0.00812 -0.17107 -0.07982 -0.25256 2.70805 D13 -1.29020 -0.00954 -0.22711 -0.06184 -0.28905 -1.57925 D14 -3.11720 0.00573 0.11967 0.03905 0.16544 -2.95176 D15 -0.93404 0.00794 0.19062 0.02661 0.22021 -0.71382 D16 1.09834 0.00653 0.13457 0.04459 0.18373 1.28207 D17 -0.83405 0.00409 0.11605 0.01003 0.12396 -0.71008 D18 1.25694 0.00283 0.08562 0.02288 0.10489 1.36183 D19 -2.98939 0.00280 0.06257 0.03687 0.09732 -2.89207 D20 -3.03788 0.00157 0.06255 0.00220 0.06540 -2.97248 D21 -0.94690 0.00030 0.03212 0.01504 0.04632 -0.90057 D22 1.08996 0.00028 0.00906 0.02904 0.03876 1.12872 D23 1.17867 0.00191 0.04343 0.03722 0.08071 1.25938 D24 -3.01353 0.00065 0.01300 0.05006 0.06164 -2.95189 D25 -0.97668 0.00062 -0.01006 0.06406 0.05407 -0.92260 D26 0.97541 0.00007 0.01610 0.02769 0.03581 1.01122 D27 3.06432 -0.00116 -0.02589 0.02858 -0.00074 3.06358 D28 -1.16710 -0.00058 -0.02640 0.03577 0.00601 -1.16109 D29 -1.12424 0.00094 0.03403 0.01587 0.04607 -1.07817 D30 0.96467 -0.00029 -0.00797 0.01676 0.00951 0.97419 D31 3.01644 0.00028 -0.00847 0.02394 0.01627 3.03271 D32 3.12163 0.00126 0.05645 0.00682 0.05813 -3.10342 D33 -1.07264 0.00002 0.01445 0.00771 0.02158 -1.05106 D34 0.97913 0.00060 0.01395 0.01489 0.02833 1.00746 D35 -0.97329 -0.00363 -0.08400 -0.00234 -0.08773 -1.06102 D36 1.08945 -0.00262 -0.08606 -0.00420 -0.08841 1.00104 D37 -3.14138 -0.00373 -0.08676 -0.02185 -0.10779 3.03401 D38 -3.05412 -0.00132 -0.03059 -0.01074 -0.04388 -3.09800 D39 -0.99138 -0.00031 -0.03265 -0.01260 -0.04457 -1.03594 D40 1.06097 -0.00142 -0.03335 -0.03025 -0.06394 0.99703 D41 1.17831 -0.00224 -0.02851 -0.02467 -0.05633 1.12198 D42 -3.04214 -0.00123 -0.03057 -0.02652 -0.05701 -3.09915 D43 -0.98979 -0.00234 -0.03127 -0.04418 -0.07639 -1.06618 Item Value Threshold Converged? Maximum Force 0.026832 0.000450 NO RMS Force 0.005926 0.000300 NO Maximum Displacement 0.799397 0.001800 NO RMS Displacement 0.127141 0.001200 NO Predicted change in Energy=-4.615402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.592499 -0.697145 -0.066620 2 6 0 -2.262220 -0.596325 -0.299385 3 6 0 -1.490499 0.623404 0.042457 4 6 0 -2.096033 1.428202 1.198191 5 6 0 -3.626643 1.498529 1.110580 6 6 0 -4.133227 0.046538 1.112291 7 1 0 -0.421449 0.437450 0.210456 8 1 0 -1.779307 -1.292562 -0.982367 9 1 0 -4.292516 -1.010603 -0.817655 10 1 0 -1.842855 0.934447 2.153259 11 1 0 -1.645779 2.429760 1.241733 12 1 0 -3.997848 2.017700 2.008225 13 1 0 -3.989823 2.069001 0.248708 14 1 0 -3.738416 -0.403929 2.044715 15 1 0 -5.222041 -0.066578 1.160061 16 1 0 -1.569275 1.209648 -0.895866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.484784 1.483289 0.000000 4 C 2.890719 2.523700 1.533001 0.000000 5 C 2.491576 2.870203 2.543588 1.534727 0.000000 6 C 1.495086 2.430384 2.908836 2.463033 1.537826 7 H 3.379295 2.171880 1.098031 2.182073 3.494192 8 H 2.116785 1.088309 2.191941 3.501101 3.947565 9 H 1.073468 2.135962 3.355752 3.851746 3.233763 10 H 3.263619 2.921402 2.162495 1.104558 2.141791 11 H 3.908841 3.451410 2.173774 1.098973 2.192764 12 H 3.440883 3.894945 3.477801 2.149550 1.101408 13 H 2.812270 3.223194 2.894634 2.213274 1.095518 14 H 2.136587 2.776864 3.180814 2.602062 2.122369 15 H 2.134893 3.342328 3.955947 3.465220 2.235466 16 H 2.901196 2.024228 1.109206 2.170326 2.888258 6 7 8 9 10 6 C 0.000000 7 H 3.839715 0.000000 8 H 3.423700 2.501909 0.000000 9 H 2.206267 4.258994 2.534334 0.000000 10 H 2.667920 2.458024 3.846525 4.313976 0.000000 11 H 3.447303 2.555742 4.338218 4.804414 1.762294 12 H 2.169448 4.303464 4.982309 4.152475 2.416293 13 H 2.203791 3.923865 4.207379 3.273029 3.086097 14 H 1.108247 3.882614 3.713624 2.977959 2.322969 15 H 1.095716 4.919500 4.236208 2.380454 3.661611 16 H 3.458231 1.771367 2.512499 3.514495 3.073718 11 12 13 14 15 11 H 0.000000 12 H 2.507894 0.000000 13 H 2.571145 1.760283 0.000000 14 H 3.612990 2.435759 3.066631 0.000000 15 H 4.362113 2.561688 2.628617 1.759989 0.000000 16 H 2.462490 3.871003 2.812043 3.994473 4.381585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288388 -1.449726 0.080248 2 6 0 -0.999376 -1.064692 -0.085278 3 6 0 -1.429468 0.345577 0.076929 4 6 0 -0.317633 1.362141 -0.206816 5 6 0 1.033951 0.910791 0.363177 6 6 0 1.345287 -0.453528 -0.274486 7 1 0 -2.342538 0.595974 -0.479196 8 1 0 -1.791543 -1.810877 -0.075434 9 1 0 0.573787 -2.271276 0.709482 10 1 0 -0.195784 1.467984 -1.299518 11 1 0 -0.604629 2.354738 0.167517 12 1 0 1.797384 1.642519 0.055211 13 1 0 1.058152 0.877998 1.457937 14 1 0 1.334211 -0.278585 -1.368781 15 1 0 2.336412 -0.859854 -0.043911 16 1 0 -1.692347 0.378002 1.154046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7231916 4.6593606 2.6142170 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2271426895 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.007256 -0.000531 -0.009936 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.174025241475E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0008 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 0.019569382 0.020432877 -0.002255577 2 6 -0.019613310 -0.014058119 -0.018337150 3 6 0.002895447 0.001562617 0.008700283 4 6 0.003488362 0.001501124 0.000036436 5 6 -0.001237272 -0.001159824 0.006226740 6 6 -0.006081663 0.001295637 0.000396741 7 1 0.002652832 -0.001425599 0.001974277 8 1 0.001830783 0.001214644 -0.002009403 9 1 -0.002265520 -0.021025079 0.005415258 10 1 0.003619651 -0.000343491 0.002707754 11 1 -0.000156219 0.002852546 -0.000786206 12 1 -0.003671338 0.003143507 0.001248362 13 1 0.001187060 -0.000526933 -0.003524011 14 1 -0.002448451 -0.006615537 0.002279848 15 1 -0.004123022 0.005930375 0.001025077 16 1 0.004353279 0.007221256 -0.003098430 ------------------------------------------------------------------- Cartesian Forces: Max 0.021025079 RMS 0.007445782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015666055 RMS 0.003587021 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.72D-02 DEPred=-4.62D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 8.4853D-01 4.3604D+00 Trust test= 1.02D+00 RLast= 1.45D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00825 0.01105 0.01727 0.01741 Eigenvalues --- 0.02905 0.03585 0.03973 0.04655 0.05085 Eigenvalues --- 0.05443 0.05979 0.06326 0.07036 0.07583 Eigenvalues --- 0.08361 0.08920 0.09310 0.09689 0.11457 Eigenvalues --- 0.12186 0.14883 0.15469 0.17124 0.17404 Eigenvalues --- 0.22182 0.26434 0.26884 0.29692 0.29947 Eigenvalues --- 0.30278 0.31380 0.31385 0.31387 0.31430 Eigenvalues --- 0.31434 0.31461 0.31470 0.31473 0.31674 Eigenvalues --- 0.33108 0.66324 RFO step: Lambda=-1.66876813D-02 EMin= 5.34494807D-03 Quartic linear search produced a step of 0.49728. Iteration 1 RMS(Cart)= 0.06438937 RMS(Int)= 0.05234022 Iteration 2 RMS(Cart)= 0.03390657 RMS(Int)= 0.00919829 Iteration 3 RMS(Cart)= 0.00384859 RMS(Int)= 0.00778933 Iteration 4 RMS(Cart)= 0.00004874 RMS(Int)= 0.00778903 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00778903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00718 -0.01817 -0.01155 -0.02498 2.53417 R2 2.82530 0.00942 -0.02795 0.06436 0.04036 2.86566 R3 2.02856 0.00383 -0.03321 0.03398 0.00078 2.02934 R4 2.80301 0.01567 -0.03630 0.09563 0.06068 2.86369 R5 2.05661 0.00130 -0.02545 0.01857 -0.00688 2.04972 R6 2.89695 0.00456 -0.00334 0.01498 0.00765 2.90460 R7 2.07498 0.00313 -0.01110 0.02002 0.00892 2.08390 R8 2.09609 0.00613 -0.00160 0.02785 0.02626 2.12235 R9 2.90021 0.00758 -0.00960 0.02728 0.01384 2.91406 R10 2.08731 0.00332 -0.00878 0.01926 0.01048 2.09779 R11 2.07676 0.00250 -0.01327 0.01800 0.00474 2.08149 R12 2.90607 0.00386 -0.00212 0.01444 0.01081 2.91687 R13 2.08136 0.00374 -0.01062 0.02189 0.01126 2.09262 R14 2.07023 0.00210 -0.01713 0.01828 0.00115 2.07138 R15 2.09428 0.00373 -0.00398 0.01886 0.01487 2.10916 R16 2.07060 0.00353 -0.01154 0.02221 0.01067 2.08127 A1 2.04178 0.00535 0.01588 0.04664 0.04390 2.08568 A2 2.14368 -0.00286 0.06115 -0.01773 0.00785 2.15153 A3 2.05001 -0.00083 0.04617 -0.01538 -0.00513 2.04488 A4 2.13256 -0.00277 0.03093 -0.00524 0.00755 2.14010 A5 2.08991 0.00307 0.04262 0.01401 0.02577 2.11568 A6 2.02621 0.00049 0.03961 -0.00833 0.00040 2.02661 A7 1.98225 0.00110 0.02615 -0.00385 0.01968 2.00193 A8 1.98509 -0.00019 0.00589 -0.01276 -0.00708 1.97801 A9 1.77492 0.00282 -0.02751 0.07014 0.04427 1.81919 A10 1.93706 -0.00064 0.00027 -0.01829 -0.01864 1.91843 A11 1.90947 -0.00261 -0.00476 -0.01700 -0.02093 1.88854 A12 1.86302 -0.00048 -0.00390 -0.01211 -0.01683 1.84619 A13 1.95515 -0.00138 -0.00268 -0.01112 -0.01806 1.93709 A14 1.90356 0.00058 0.00070 0.00975 0.00965 1.91321 A15 1.92462 -0.00031 0.00493 -0.01326 -0.00522 1.91940 A16 1.87386 0.00089 -0.00664 0.03017 0.02554 1.89939 A17 1.94884 0.00079 0.00889 -0.01198 -0.00282 1.94602 A18 1.85378 -0.00048 -0.00578 -0.00111 -0.00746 1.84632 A19 1.86001 0.00073 -0.02393 0.04181 0.01457 1.87458 A20 1.88725 0.00173 -0.00619 0.03762 0.03034 1.91759 A21 1.98166 -0.00174 0.01719 -0.04945 -0.02966 1.95199 A22 1.91042 -0.00054 -0.00118 0.00551 0.00605 1.91646 A23 1.96420 -0.00012 0.01611 -0.03111 -0.01603 1.94818 A24 1.85875 0.00003 -0.00234 -0.00090 -0.00337 1.85538 A25 1.92798 -0.00083 0.00412 0.00061 0.00567 1.93365 A26 1.90964 -0.00178 0.00595 -0.02723 -0.02028 1.88936 A27 1.92029 0.00340 -0.00558 0.04110 0.03394 1.95423 A28 1.84145 0.00186 -0.01669 0.04061 0.02442 1.86587 A29 2.00961 -0.00208 0.01859 -0.04892 -0.03121 1.97840 A30 1.84976 -0.00074 -0.00744 -0.00750 -0.01442 1.83535 D1 -0.54656 0.00420 0.14261 0.08046 0.22401 -0.32256 D2 2.88520 0.00083 -0.09936 0.07992 -0.02182 2.86338 D3 2.25932 0.00978 0.37872 0.12435 0.50790 2.76723 D4 -0.59209 0.00641 0.13676 0.12381 0.26207 -0.33002 D5 0.84726 -0.00228 -0.03569 -0.11566 -0.15119 0.69607 D6 -1.17258 -0.00302 -0.02134 -0.14926 -0.17200 -1.34458 D7 3.08511 -0.00304 -0.01264 -0.14791 -0.16170 2.92340 D8 -1.97706 -0.00707 -0.26662 -0.15583 -0.41978 -2.39684 D9 2.28629 -0.00781 -0.25227 -0.18944 -0.44059 1.84569 D10 0.26079 -0.00782 -0.24357 -0.18808 -0.43030 -0.16951 D11 0.47011 -0.00265 -0.15283 -0.01009 -0.16085 0.30926 D12 2.70805 -0.00274 -0.12559 -0.05098 -0.17598 2.53207 D13 -1.57925 -0.00176 -0.14374 -0.03020 -0.17322 -1.75247 D14 -2.95176 0.00103 0.08227 -0.00609 0.07720 -2.87456 D15 -0.71382 0.00094 0.10951 -0.04698 0.06207 -0.65176 D16 1.28207 0.00192 0.09136 -0.02620 0.06482 1.34689 D17 -0.71008 0.00053 0.06164 -0.02460 0.03605 -0.67403 D18 1.36183 0.00116 0.05216 0.01237 0.06279 1.42462 D19 -2.89207 0.00074 0.04840 0.00918 0.05640 -2.83567 D20 -2.97248 0.00042 0.03252 0.01260 0.04564 -2.92684 D21 -0.90057 0.00105 0.02304 0.04958 0.07239 -0.82818 D22 1.12872 0.00063 0.01927 0.04639 0.06599 1.19471 D23 1.25938 0.00300 0.04014 0.04885 0.08870 1.34808 D24 -2.95189 0.00363 0.03065 0.08583 0.11545 -2.83645 D25 -0.92260 0.00321 0.02689 0.08264 0.10905 -0.81355 D26 1.01122 0.00067 0.01781 0.01520 0.02864 1.03985 D27 3.06358 0.00130 -0.00037 0.06266 0.06014 3.12372 D28 -1.16109 0.00144 0.00299 0.05687 0.05771 -1.10337 D29 -1.07817 0.00020 0.02291 -0.00966 0.01119 -1.06699 D30 0.97419 0.00083 0.00473 0.03780 0.04270 1.01688 D31 3.03271 0.00097 0.00809 0.03201 0.04026 3.07297 D32 -3.10342 -0.00018 0.02891 -0.01977 0.00645 -3.09697 D33 -1.05106 0.00045 0.01073 0.02769 0.03796 -1.01310 D34 1.00746 0.00059 0.01409 0.02190 0.03553 1.04298 D35 -1.06102 0.00212 -0.04363 0.07023 0.02420 -1.03682 D36 1.00104 0.00065 -0.04397 0.06150 0.01719 1.01823 D37 3.03401 -0.00016 -0.05360 0.05257 -0.00169 3.03232 D38 -3.09800 -0.00004 -0.02182 0.00033 -0.02341 -3.12141 D39 -1.03594 -0.00151 -0.02216 -0.00840 -0.03042 -1.06636 D40 0.99703 -0.00232 -0.03180 -0.01733 -0.04930 0.94773 D41 1.12198 0.00036 -0.02801 0.01721 -0.01321 1.10877 D42 -3.09915 -0.00111 -0.02835 0.00848 -0.02022 -3.11937 D43 -1.06618 -0.00192 -0.03799 -0.00045 -0.03911 -1.10528 Item Value Threshold Converged? Maximum Force 0.015666 0.000450 NO RMS Force 0.003587 0.000300 NO Maximum Displacement 0.598240 0.001800 NO RMS Displacement 0.094349 0.001200 NO Predicted change in Energy=-1.654753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.595070 -0.704070 -0.080815 2 6 0 -2.308457 -0.540320 -0.421645 3 6 0 -1.489638 0.652727 0.028477 4 6 0 -2.078482 1.422693 1.221345 5 6 0 -3.614508 1.511087 1.117703 6 6 0 -4.159703 0.067191 1.096447 7 1 0 -0.432374 0.407972 0.224293 8 1 0 -1.806082 -1.244814 -1.075717 9 1 0 -4.275437 -1.327178 -0.630407 10 1 0 -1.812390 0.905439 2.166848 11 1 0 -1.620163 2.422119 1.287290 12 1 0 -4.020353 2.052521 1.994288 13 1 0 -3.931741 2.075673 0.233337 14 1 0 -3.811954 -0.424926 2.035920 15 1 0 -5.259188 0.015066 1.133998 16 1 0 -1.484888 1.336360 -0.862577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341027 0.000000 3 C 2.507127 1.515399 0.000000 4 C 2.918695 2.570161 1.537049 0.000000 5 C 2.518679 2.878130 2.537374 1.542053 0.000000 6 C 1.516443 2.469977 2.934733 2.486859 1.543544 7 H 3.366359 2.199132 1.102750 2.175649 3.484397 8 H 2.117241 1.084667 2.218117 3.530764 3.959354 9 H 1.073878 2.128788 3.480636 3.977108 3.398303 10 H 3.289446 3.006093 2.177306 1.110105 2.171437 11 H 3.942718 3.488589 2.175407 1.101480 2.199124 12 H 3.476451 3.935752 3.496906 2.182885 1.107367 13 H 2.817625 3.147614 2.833833 2.199343 1.096129 14 H 2.146050 2.883305 3.253354 2.661231 2.151802 15 H 2.182251 3.381612 3.979736 3.479358 2.223358 16 H 3.037660 2.096334 1.123100 2.168534 2.913300 6 7 8 9 10 6 C 0.000000 7 H 3.843146 0.000000 8 H 3.461096 2.511733 0.000000 9 H 2.222539 4.302371 2.510537 0.000000 10 H 2.712618 2.434223 3.890740 4.344630 0.000000 11 H 3.468627 2.568579 4.366322 4.978481 1.763772 12 H 2.183363 4.325624 5.019995 4.286777 2.494128 13 H 2.197937 3.876452 4.154237 3.527546 3.098316 14 H 1.116118 3.923936 3.791836 2.852748 2.405258 15 H 1.101360 4.927482 4.288832 2.425388 3.706745 16 H 3.550099 1.775099 2.609800 3.864648 3.077396 11 12 13 14 15 11 H 0.000000 12 H 2.529300 0.000000 13 H 2.564027 1.763331 0.000000 14 H 3.670158 2.486545 3.084907 0.000000 15 H 4.365765 2.534962 2.611400 1.761121 0.000000 16 H 2.412281 3.886277 2.781133 4.113229 4.469617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792923 -1.263962 0.056331 2 6 0 -0.542094 -1.378486 0.001857 3 6 0 -1.467825 -0.180132 0.060193 4 6 0 -0.793539 1.167722 -0.241716 5 6 0 0.619165 1.228618 0.373496 6 6 0 1.440304 0.074831 -0.240533 7 1 0 -2.371478 -0.295662 -0.561195 8 1 0 -1.021492 -2.350261 -0.046446 9 1 0 1.441874 -2.068493 0.347549 10 1 0 -0.712194 1.306034 -1.340163 11 1 0 -1.426574 1.994108 0.118298 12 1 0 1.094420 2.198616 0.129570 13 1 0 0.590564 1.166410 1.467485 14 1 0 1.437436 0.226999 -1.346226 15 1 0 2.502565 0.092245 0.049800 16 1 0 -1.828728 -0.161539 1.123564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6288356 4.6035836 2.5581648 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4481609639 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982902 0.000403 0.005866 -0.184033 Ang= 21.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.124646802487E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0001 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 0.003806574 0.013321584 0.010128879 2 6 0.001765673 0.004150598 0.005195596 3 6 -0.005276267 -0.001605253 -0.007094800 4 6 -0.002359972 -0.003005029 -0.000343533 5 6 0.001714738 -0.005594607 0.007292989 6 6 0.001922218 -0.000381768 -0.005733882 7 1 -0.001028447 -0.003447165 0.000221069 8 1 0.000854275 0.003682746 -0.004844921 9 1 -0.001308912 -0.008676301 0.003077914 10 1 0.000400448 0.000576011 -0.001063344 11 1 -0.000965779 0.001505697 -0.000606784 12 1 0.000125747 0.000023659 -0.001215863 13 1 0.000145662 0.000047477 -0.003258091 14 1 -0.002264063 -0.002643783 -0.002125675 15 1 0.000273356 0.003486799 -0.002466518 16 1 0.002194750 -0.001440664 0.002836963 ------------------------------------------------------------------- Cartesian Forces: Max 0.013321584 RMS 0.003994629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009954072 RMS 0.002194648 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.62D-02 DEPred=-1.65D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.4270D+00 3.2962D+00 Trust test= 9.76D-01 RLast= 1.10D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00775 0.00928 0.01429 0.01835 Eigenvalues --- 0.02784 0.03687 0.03952 0.04587 0.05048 Eigenvalues --- 0.05437 0.05928 0.06331 0.07154 0.07647 Eigenvalues --- 0.08215 0.09020 0.09541 0.09863 0.11700 Eigenvalues --- 0.12238 0.15949 0.15998 0.17474 0.17830 Eigenvalues --- 0.22115 0.26786 0.27681 0.29605 0.30257 Eigenvalues --- 0.30494 0.31378 0.31384 0.31388 0.31419 Eigenvalues --- 0.31433 0.31463 0.31469 0.31473 0.32306 Eigenvalues --- 0.36635 0.66211 RFO step: Lambda=-6.89851641D-03 EMin= 5.10615568D-03 Quartic linear search produced a step of 0.42067. Iteration 1 RMS(Cart)= 0.06623277 RMS(Int)= 0.02075506 Iteration 2 RMS(Cart)= 0.01419813 RMS(Int)= 0.00170151 Iteration 3 RMS(Cart)= 0.00044112 RMS(Int)= 0.00162161 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00162161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53417 -0.00142 -0.01051 0.00594 -0.00457 2.52960 R2 2.86566 -0.00994 0.01698 -0.05270 -0.03590 2.82976 R3 2.02934 0.00429 0.00033 0.01257 0.01290 2.04223 R4 2.86369 -0.00995 0.02553 -0.06457 -0.03893 2.82476 R5 2.04972 0.00093 -0.00290 0.00166 -0.00123 2.04849 R6 2.90460 -0.00010 0.00322 -0.00490 -0.00147 2.90313 R7 2.08390 -0.00018 0.00375 -0.00444 -0.00068 2.08321 R8 2.12235 -0.00312 0.01105 -0.01818 -0.00714 2.11521 R9 2.91406 -0.00217 0.00582 -0.01425 -0.00863 2.90543 R10 2.09779 -0.00108 0.00441 -0.00778 -0.00337 2.09442 R11 2.08149 0.00093 0.00199 0.00084 0.00283 2.08432 R12 2.91687 -0.00485 0.00455 -0.01655 -0.01196 2.90492 R13 2.09262 -0.00100 0.00474 -0.00780 -0.00306 2.08956 R14 2.07138 0.00261 0.00049 0.00785 0.00833 2.07972 R15 2.10916 -0.00133 0.00626 -0.00916 -0.00290 2.10626 R16 2.08127 -0.00052 0.00449 -0.00634 -0.00185 2.07942 A1 2.08568 0.00343 0.01847 0.02672 0.03674 2.12242 A2 2.15153 -0.00107 0.00330 -0.00471 -0.00713 2.14439 A3 2.04488 -0.00233 -0.00216 -0.02227 -0.02998 2.01490 A4 2.14010 -0.00007 0.00318 0.01379 0.01134 2.15145 A5 2.11568 0.00253 0.01084 0.01082 0.01876 2.13444 A6 2.02661 -0.00251 0.00017 -0.02659 -0.02933 1.99729 A7 2.00193 -0.00125 0.00828 -0.01412 -0.00813 1.99380 A8 1.97801 -0.00203 -0.00298 -0.03698 -0.03910 1.93891 A9 1.81919 0.00153 0.01862 0.01741 0.03643 1.85561 A10 1.91843 0.00231 -0.00784 0.01173 0.00307 1.92150 A11 1.88854 -0.00023 -0.00880 0.02020 0.01204 1.90058 A12 1.84619 -0.00025 -0.00708 0.00695 -0.00022 1.84597 A13 1.93709 -0.00057 -0.00760 -0.00428 -0.01214 1.92495 A14 1.91321 0.00048 0.00406 0.00652 0.01022 1.92343 A15 1.91940 0.00006 -0.00220 -0.00088 -0.00289 1.91650 A16 1.89939 0.00025 0.01074 0.00604 0.01670 1.91609 A17 1.94602 -0.00031 -0.00119 -0.01228 -0.01345 1.93257 A18 1.84632 0.00015 -0.00314 0.00577 0.00270 1.84901 A19 1.87458 0.00045 0.00613 0.01637 0.02039 1.89497 A20 1.91759 0.00088 0.01276 0.01077 0.02330 1.94089 A21 1.95199 -0.00132 -0.01248 -0.02180 -0.03347 1.91852 A22 1.91646 -0.00014 0.00254 0.00689 0.00941 1.92588 A23 1.94818 -0.00024 -0.00674 -0.01561 -0.02236 1.92581 A24 1.85538 0.00039 -0.00142 0.00377 0.00254 1.85792 A25 1.93365 -0.00104 0.00238 0.00368 0.00288 1.93652 A26 1.88936 -0.00157 -0.00853 -0.01244 -0.02017 1.86919 A27 1.95423 0.00125 0.01428 -0.01001 0.00509 1.95932 A28 1.86587 0.00173 0.01027 0.02815 0.03951 1.90539 A29 1.97840 -0.00060 -0.01313 -0.01780 -0.02998 1.94842 A30 1.83535 0.00027 -0.00606 0.01081 0.00471 1.84006 D1 -0.32256 0.00126 0.09423 0.07463 0.17067 -0.15188 D2 2.86338 0.00259 -0.00918 0.13100 0.12206 2.98544 D3 2.76723 0.00178 0.21366 0.06793 0.28353 3.05076 D4 -0.33002 0.00311 0.11024 0.12430 0.23491 -0.09511 D5 0.69607 -0.00232 -0.06360 -0.10266 -0.16686 0.52921 D6 -1.34458 -0.00289 -0.07235 -0.13138 -0.20416 -1.54874 D7 2.92340 -0.00296 -0.06802 -0.13141 -0.20052 2.72288 D8 -2.39684 -0.00283 -0.17659 -0.09677 -0.27233 -2.66917 D9 1.84569 -0.00340 -0.18534 -0.12549 -0.30962 1.53608 D10 -0.16951 -0.00348 -0.18101 -0.12552 -0.30598 -0.47549 D11 0.30926 -0.00034 -0.06766 -0.01395 -0.07982 0.22944 D12 2.53207 -0.00003 -0.07403 -0.04351 -0.11623 2.41584 D13 -1.75247 -0.00039 -0.07287 -0.04257 -0.11463 -1.86710 D14 -2.87456 -0.00150 0.03247 -0.06680 -0.03362 -2.90819 D15 -0.65176 -0.00118 0.02611 -0.09636 -0.07003 -0.72179 D16 1.34689 -0.00154 0.02727 -0.09542 -0.06843 1.27846 D17 -0.67403 -0.00065 0.01516 -0.02596 -0.01039 -0.68442 D18 1.42462 -0.00039 0.02642 -0.01691 0.00930 1.43393 D19 -2.83567 0.00010 0.02372 -0.00669 0.01682 -2.81885 D20 -2.92684 0.00117 0.01920 0.02671 0.04686 -2.87998 D21 -0.82818 0.00143 0.03045 0.03575 0.06656 -0.76163 D22 1.19471 0.00192 0.02776 0.04598 0.07407 1.26878 D23 1.34808 0.00036 0.03731 0.00101 0.03870 1.38678 D24 -2.83645 0.00062 0.04856 0.01005 0.05839 -2.77805 D25 -0.81355 0.00111 0.04587 0.02028 0.06591 -0.74764 D26 1.03985 0.00030 0.01205 0.00986 0.02043 1.06029 D27 3.12372 0.00089 0.02530 0.03389 0.05863 -3.10083 D28 -1.10337 0.00113 0.02428 0.03200 0.05553 -1.04784 D29 -1.06699 -0.00010 0.00471 0.00054 0.00457 -1.06242 D30 1.01688 0.00049 0.01796 0.02457 0.04277 1.05965 D31 3.07297 0.00073 0.01694 0.02268 0.03967 3.11264 D32 -3.09697 -0.00025 0.00271 -0.00310 -0.00099 -3.09796 D33 -1.01310 0.00034 0.01597 0.02093 0.03721 -0.97589 D34 1.04298 0.00057 0.01494 0.01904 0.03411 1.07710 D35 -1.03682 0.00187 0.01018 0.05747 0.06739 -0.96942 D36 1.01823 0.00044 0.00723 0.06113 0.06839 1.08662 D37 3.03232 0.00151 -0.00071 0.08216 0.08169 3.11401 D38 -3.12141 0.00062 -0.00985 0.03097 0.02075 -3.10066 D39 -1.06636 -0.00081 -0.01279 0.03463 0.02175 -1.04461 D40 0.94773 0.00027 -0.02074 0.05566 0.03504 0.98277 D41 1.10877 0.00038 -0.00556 0.03151 0.02543 1.13420 D42 -3.11937 -0.00106 -0.00851 0.03517 0.02643 -3.09294 D43 -1.10528 0.00002 -0.01645 0.05620 0.03973 -1.06556 Item Value Threshold Converged? Maximum Force 0.009954 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.376336 0.001800 NO RMS Displacement 0.076859 0.001200 NO Predicted change in Energy=-5.625262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575926 -0.709671 -0.033419 2 6 0 -2.325785 -0.484623 -0.455756 3 6 0 -1.500333 0.673076 0.005522 4 6 0 -2.068684 1.404174 1.231328 5 6 0 -3.599692 1.503009 1.130760 6 6 0 -4.180301 0.080364 1.085921 7 1 0 -0.458807 0.366528 0.196603 8 1 0 -1.827246 -1.137137 -1.163409 9 1 0 -4.195935 -1.500386 -0.431258 10 1 0 -1.787518 0.869301 2.160429 11 1 0 -1.617109 2.407328 1.310821 12 1 0 -4.021303 2.063523 1.985595 13 1 0 -3.880799 2.059677 0.223960 14 1 0 -3.927298 -0.448258 2.033995 15 1 0 -5.279730 0.092061 1.041701 16 1 0 -1.453963 1.388575 -0.854009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338607 0.000000 3 C 2.494312 1.494796 0.000000 4 C 2.887855 2.545567 1.536271 0.000000 5 C 2.500366 2.844391 2.522352 1.537488 0.000000 6 C 1.497447 2.476936 2.949712 2.496507 1.537217 7 H 3.305683 2.153053 1.102388 2.176940 3.468342 8 H 2.125438 1.084014 2.179482 3.500188 3.921115 9 H 1.080702 2.128341 3.490126 3.965584 3.437410 10 H 3.241068 2.994539 2.182797 1.108319 2.178481 11 H 3.919136 3.462138 2.173723 1.102977 2.186516 12 H 3.459101 3.915103 3.494184 2.194626 1.105746 13 H 2.797942 3.058357 2.763512 2.174451 1.100539 14 H 2.113290 2.960579 3.355928 2.744125 2.174995 15 H 2.168319 3.361657 3.961703 3.473963 2.195730 16 H 3.094953 2.104175 1.119323 2.174111 2.925160 6 7 8 9 10 6 C 0.000000 7 H 3.836964 0.000000 8 H 3.475437 2.446071 0.000000 9 H 2.191083 4.224417 2.505730 0.000000 10 H 2.739051 2.423812 3.882688 4.258254 0.000000 11 H 3.469193 2.597694 4.327724 4.995539 1.765333 12 H 2.183486 4.332628 4.997433 4.309654 2.539002 13 H 2.179532 3.818053 4.044934 3.633548 3.090102 14 H 1.114583 4.008779 3.886922 2.693809 2.516069 15 H 1.100380 4.902124 4.277041 2.424893 3.748493 16 H 3.592724 1.771638 2.571826 4.005399 3.076969 11 12 13 14 15 11 H 0.000000 12 H 2.520649 0.000000 13 H 2.535038 1.767233 0.000000 14 H 3.743571 2.514006 3.093239 0.000000 15 H 4.341391 2.522149 2.548965 1.762289 0.000000 16 H 2.398116 3.887177 2.738965 4.222785 4.462192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770118 -1.257041 0.017726 2 6 0 -0.564860 -1.351034 0.047155 3 6 0 -1.470479 -0.161897 0.062160 4 6 0 -0.774599 1.165094 -0.276917 5 6 0 0.621320 1.214531 0.365605 6 6 0 1.459955 0.054832 -0.195489 7 1 0 -2.337519 -0.315180 -0.601170 8 1 0 -1.078129 -2.305769 0.058190 9 1 0 1.420309 -2.117297 0.089341 10 1 0 -0.686187 1.281140 -1.375593 11 1 0 -1.393350 2.010449 0.068163 12 1 0 1.119619 2.181177 0.165682 13 1 0 0.533958 1.129258 1.459352 14 1 0 1.578468 0.187718 -1.295758 15 1 0 2.482217 0.059280 0.211692 16 1 0 -1.888115 -0.097688 1.098664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7035262 4.6026683 2.5745097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7469407186 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.001590 0.006384 0.006667 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.431119292477E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9998 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 0.003462736 -0.001017061 0.000689165 2 6 -0.002430723 -0.004323370 0.002663803 3 6 0.001315772 0.006856097 -0.003984297 4 6 -0.000908695 0.000415656 0.000650267 5 6 0.000800258 -0.001793206 0.004657266 6 6 -0.000222414 0.001413552 0.002386937 7 1 0.001642682 -0.001306289 0.000923851 8 1 -0.001000047 -0.000345765 -0.004063913 9 1 -0.000556968 -0.003130424 -0.001229538 10 1 -0.000181882 0.000016922 -0.001121691 11 1 -0.000158955 0.001031789 0.000168301 12 1 0.001275683 -0.000410466 -0.000444305 13 1 -0.001299065 0.001147983 -0.002068951 14 1 -0.001577251 0.000404845 0.000612402 15 1 -0.001581135 0.001519624 -0.001971485 16 1 0.001420003 -0.000479887 0.002132190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006856097 RMS 0.002087860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006151176 RMS 0.001203745 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.56D-03 DEPred=-5.63D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 2.4000D+00 2.4535D+00 Trust test= 9.88D-01 RLast= 8.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00652 0.00942 0.01440 0.01905 Eigenvalues --- 0.02872 0.03675 0.04049 0.04491 0.05049 Eigenvalues --- 0.05416 0.05852 0.06238 0.07259 0.07807 Eigenvalues --- 0.08094 0.09103 0.09492 0.09809 0.11687 Eigenvalues --- 0.12170 0.15925 0.16245 0.17958 0.18224 Eigenvalues --- 0.22208 0.26743 0.28301 0.29648 0.30169 Eigenvalues --- 0.30537 0.31365 0.31383 0.31390 0.31405 Eigenvalues --- 0.31442 0.31468 0.31470 0.31616 0.32025 Eigenvalues --- 0.39620 0.66115 RFO step: Lambda=-1.85035812D-03 EMin= 4.93156593D-03 Quartic linear search produced a step of 0.26752. Iteration 1 RMS(Cart)= 0.04576796 RMS(Int)= 0.00159713 Iteration 2 RMS(Cart)= 0.00184175 RMS(Int)= 0.00059046 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00059045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52960 -0.00002 -0.00122 0.00123 -0.00031 2.52929 R2 2.82976 0.00370 -0.00960 0.01971 0.00957 2.83934 R3 2.04223 0.00306 0.00345 0.01016 0.01361 2.05584 R4 2.82476 0.00615 -0.01042 0.02424 0.01399 2.83875 R5 2.04849 0.00240 -0.00033 0.00903 0.00870 2.05719 R6 2.90313 0.00198 -0.00039 0.00393 0.00411 2.90724 R7 2.08321 0.00208 -0.00018 0.00745 0.00727 2.09048 R8 2.11521 -0.00189 -0.00191 -0.00810 -0.01001 2.10521 R9 2.90543 0.00000 -0.00231 -0.00227 -0.00449 2.90094 R10 2.09442 -0.00099 -0.00090 -0.00435 -0.00525 2.08916 R11 2.08432 0.00089 0.00076 0.00270 0.00345 2.08778 R12 2.90492 0.00025 -0.00320 0.00253 -0.00071 2.90421 R13 2.08956 -0.00104 -0.00082 -0.00462 -0.00544 2.08411 R14 2.07972 0.00262 0.00223 0.00915 0.01138 2.09110 R15 2.10626 -0.00003 -0.00078 -0.00067 -0.00145 2.10481 R16 2.07942 0.00168 -0.00050 0.00590 0.00540 2.08482 A1 2.12242 0.00015 0.00983 0.00836 0.01533 2.13776 A2 2.14439 -0.00122 -0.00191 -0.01291 -0.01421 2.13018 A3 2.01490 0.00112 -0.00802 0.00720 -0.00016 2.01473 A4 2.15145 -0.00007 0.00303 0.00579 0.00709 2.15853 A5 2.13444 -0.00117 0.00502 -0.01491 -0.00918 2.12526 A6 1.99729 0.00125 -0.00785 0.00921 0.00208 1.99937 A7 1.99380 -0.00121 -0.00217 -0.01134 -0.01466 1.97914 A8 1.93891 -0.00002 -0.01046 -0.00757 -0.01797 1.92094 A9 1.85561 0.00145 0.00974 0.02091 0.03089 1.88650 A10 1.92150 0.00051 0.00082 -0.00622 -0.00610 1.91541 A11 1.90058 -0.00039 0.00322 0.00604 0.00981 1.91039 A12 1.84597 -0.00026 -0.00006 0.00045 0.00054 1.84651 A13 1.92495 0.00062 -0.00325 0.00766 0.00451 1.92946 A14 1.92343 -0.00015 0.00273 -0.00814 -0.00562 1.91781 A15 1.91650 -0.00018 -0.00077 0.00541 0.00473 1.92123 A16 1.91609 -0.00037 0.00447 -0.00487 -0.00052 1.91557 A17 1.93257 -0.00021 -0.00360 -0.00252 -0.00611 1.92647 A18 1.84901 0.00026 0.00072 0.00206 0.00282 1.85184 A19 1.89497 0.00123 0.00545 0.01808 0.02258 1.91755 A20 1.94089 -0.00020 0.00623 -0.00907 -0.00278 1.93811 A21 1.91852 -0.00069 -0.00895 -0.00190 -0.01058 1.90794 A22 1.92588 -0.00037 0.00252 -0.00026 0.00243 1.92831 A23 1.92581 -0.00028 -0.00598 -0.00612 -0.01197 1.91385 A24 1.85792 0.00027 0.00068 -0.00143 -0.00083 1.85709 A25 1.93652 0.00008 0.00077 0.00654 0.00457 1.94109 A26 1.86919 0.00031 -0.00539 0.01681 0.01187 1.88107 A27 1.95932 0.00025 0.00136 -0.01138 -0.00927 1.95005 A28 1.90539 -0.00041 0.01057 0.00212 0.01345 1.91883 A29 1.94842 -0.00049 -0.00802 -0.01604 -0.02349 1.92493 A30 1.84006 0.00028 0.00126 0.00363 0.00477 1.84483 D1 -0.15188 0.00032 0.04566 0.05168 0.09813 -0.05375 D2 2.98544 0.00178 0.03265 0.07724 0.11038 3.09581 D3 3.05076 -0.00068 0.07585 -0.00344 0.07319 3.12395 D4 -0.09511 0.00079 0.06284 0.02212 0.08544 -0.00967 D5 0.52921 -0.00134 -0.04464 -0.07509 -0.11965 0.40956 D6 -1.54874 -0.00108 -0.05462 -0.09159 -0.14614 -1.69488 D7 2.72288 -0.00173 -0.05364 -0.09995 -0.15397 2.56891 D8 -2.66917 -0.00049 -0.07285 -0.02450 -0.09676 -2.76593 D9 1.53608 -0.00023 -0.08283 -0.04100 -0.12325 1.41283 D10 -0.47549 -0.00088 -0.08186 -0.04936 -0.13108 -0.60657 D11 0.22944 0.00029 -0.02135 -0.00907 -0.02989 0.19955 D12 2.41584 0.00001 -0.03109 -0.03269 -0.06327 2.35256 D13 -1.86710 0.00050 -0.03067 -0.02426 -0.05468 -1.92178 D14 -2.90819 -0.00107 -0.00900 -0.03275 -0.04131 -2.94949 D15 -0.72179 -0.00134 -0.01874 -0.05638 -0.07469 -0.79648 D16 1.27846 -0.00085 -0.01831 -0.04794 -0.06610 1.21236 D17 -0.68442 -0.00007 -0.00278 -0.00889 -0.01147 -0.69590 D18 1.43393 -0.00022 0.00249 -0.01532 -0.01287 1.42105 D19 -2.81885 -0.00010 0.00450 -0.01438 -0.00996 -2.82881 D20 -2.87998 0.00047 0.01254 0.01517 0.02804 -2.85194 D21 -0.76163 0.00032 0.01781 0.00875 0.02664 -0.73499 D22 1.26878 0.00045 0.01982 0.00968 0.02955 1.29833 D23 1.38678 0.00072 0.01035 0.01464 0.02522 1.41200 D24 -2.77805 0.00057 0.01562 0.00821 0.02382 -2.75424 D25 -0.74764 0.00069 0.01763 0.00915 0.02673 -0.72091 D26 1.06029 0.00026 0.00547 -0.00509 -0.00023 1.06006 D27 -3.10083 0.00049 0.01569 0.00082 0.01623 -3.08460 D28 -1.04784 0.00027 0.01486 -0.00769 0.00697 -1.04087 D29 -1.06242 0.00029 0.00122 0.00329 0.00420 -1.05822 D30 1.05965 0.00051 0.01144 0.00920 0.02066 1.08031 D31 3.11264 0.00029 0.01061 0.00069 0.01140 3.12404 D32 -3.09796 0.00031 -0.00026 0.00521 0.00467 -3.09329 D33 -0.97589 0.00053 0.00995 0.01112 0.02113 -0.95476 D34 1.07710 0.00032 0.00913 0.00261 0.01187 1.08897 D35 -0.96942 0.00094 0.01803 0.05128 0.06956 -0.89986 D36 1.08662 0.00111 0.01830 0.07708 0.09553 1.18216 D37 3.11401 0.00091 0.02185 0.07348 0.09572 -3.07346 D38 -3.10066 0.00062 0.00555 0.05095 0.05648 -3.04418 D39 -1.04461 0.00079 0.00582 0.07674 0.08246 -0.96216 D40 0.98277 0.00060 0.00938 0.07314 0.08264 1.06541 D41 1.13420 0.00069 0.00680 0.05659 0.06329 1.19748 D42 -3.09294 0.00086 0.00707 0.08238 0.08926 -3.00368 D43 -1.06556 0.00066 0.01063 0.07878 0.08944 -0.97611 Item Value Threshold Converged? Maximum Force 0.006151 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.203358 0.001800 NO RMS Displacement 0.045575 0.001200 NO Predicted change in Energy=-1.313209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.553564 -0.738461 0.005739 2 6 0 -2.327455 -0.476606 -0.462788 3 6 0 -1.496539 0.691908 -0.014722 4 6 0 -2.060799 1.402010 1.227932 5 6 0 -3.591008 1.494465 1.147398 6 6 0 -4.197014 0.083461 1.086460 7 1 0 -0.457577 0.366068 0.180570 8 1 0 -1.855603 -1.104769 -1.216348 9 1 0 -4.138946 -1.583858 -0.349454 10 1 0 -1.767225 0.852093 2.140961 11 1 0 -1.618888 2.410202 1.322041 12 1 0 -3.999738 2.053293 2.005864 13 1 0 -3.876258 2.061521 0.241001 14 1 0 -4.034910 -0.441749 2.055202 15 1 0 -5.291190 0.142238 0.958161 16 1 0 -1.433713 1.415724 -0.859233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338443 0.000000 3 C 2.505539 1.502202 0.000000 4 C 2.881617 2.541424 1.538447 0.000000 5 C 2.508136 2.841547 2.526147 1.535114 0.000000 6 C 1.502512 2.491806 2.979157 2.514359 1.536844 7 H 3.291760 2.149523 1.106234 2.177260 3.467914 8 H 2.123853 1.088617 2.191092 3.507214 3.918539 9 H 1.087902 2.126112 3.503352 3.965129 3.466536 10 H 3.206251 2.976374 2.178508 1.105538 2.173935 11 H 3.922971 3.467180 2.180467 1.104804 2.181360 12 H 3.463158 3.910392 3.493156 2.188341 1.102866 13 H 2.828318 3.055520 2.757589 2.169074 1.106561 14 H 2.126036 3.042514 3.465991 2.825056 2.184052 15 H 2.168428 3.344517 3.955757 3.477820 2.180584 16 H 3.143638 2.129990 1.114027 2.179377 2.947320 6 7 8 9 10 6 C 0.000000 7 H 3.857965 0.000000 8 H 3.492424 2.463578 0.000000 9 H 2.201175 4.199478 2.488913 0.000000 10 H 2.758015 2.407183 3.886984 4.214390 0.000000 11 H 3.480798 2.613443 4.342174 5.009701 1.766447 12 H 2.182764 4.327278 4.995330 4.335409 2.538749 13 H 2.174950 3.816490 4.028934 3.702220 3.085544 14 H 1.113816 4.118753 3.986479 2.664133 2.612237 15 H 1.103239 4.900874 4.252855 2.452943 3.784342 16 H 3.632696 1.770821 2.580389 4.071321 3.070842 11 12 13 14 15 11 H 0.000000 12 H 2.502688 0.000000 13 H 2.527043 1.769197 0.000000 14 H 3.808978 2.495778 3.095619 0.000000 15 H 4.331498 2.533310 2.489980 1.767139 0.000000 16 H 2.404420 3.898688 2.755648 4.325548 4.450260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766225 -1.258817 -0.015986 2 6 0 -0.567045 -1.348810 0.059673 3 6 0 -1.482927 -0.158165 0.071250 4 6 0 -0.776268 1.159695 -0.290270 5 6 0 0.617000 1.217744 0.351608 6 6 0 1.479124 0.055322 -0.165506 7 1 0 -2.333360 -0.326896 -0.615806 8 1 0 -1.073782 -2.310029 0.125723 9 1 0 1.405731 -2.138855 -0.006201 10 1 0 -0.685728 1.248795 -1.388486 11 1 0 -1.387056 2.019934 0.037634 12 1 0 1.107927 2.183641 0.145826 13 1 0 0.516666 1.146222 1.451287 14 1 0 1.702494 0.199900 -1.247073 15 1 0 2.458015 0.049178 0.343289 16 1 0 -1.927569 -0.073699 1.089197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7092872 4.5542919 2.5564496 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5195527759 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001495 0.003801 0.000296 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.576337524899E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 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 0.001061603 0.000273935 0.000596904 2 6 -0.000557788 -0.000606230 0.001474953 3 6 -0.000776743 0.001473649 -0.001722753 4 6 -0.000175567 0.000293675 -0.000712533 5 6 0.000260932 -0.000519267 0.000258832 6 6 0.001719927 -0.001000073 0.000692720 7 1 0.000502741 -0.000458035 0.000270670 8 1 -0.000576050 0.000265816 -0.000508388 9 1 0.000231645 0.000332519 -0.000012444 10 1 0.000169207 -0.000495702 0.000229133 11 1 -0.000017813 -0.000003849 -0.000174885 12 1 0.000474183 -0.000033083 0.000670883 13 1 -0.000874975 0.000351022 -0.000111950 14 1 -0.000727694 0.001058342 -0.000363819 15 1 -0.000782442 -0.000133300 -0.001619625 16 1 0.000068833 -0.000799420 0.001032302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722753 RMS 0.000731207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503212 RMS 0.000387646 Search for a local minimum. Step number 6 out of a maximum of 99 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= -1.45D-03 DEPred=-1.31D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 4.0363D+00 1.4271D+00 Trust test= 1.11D+00 RLast= 4.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00594 0.00992 0.01420 0.01829 Eigenvalues --- 0.02839 0.03616 0.04142 0.04427 0.05047 Eigenvalues --- 0.05389 0.05825 0.06127 0.07342 0.08015 Eigenvalues --- 0.08139 0.09158 0.09558 0.09732 0.11696 Eigenvalues --- 0.12190 0.15951 0.16185 0.18286 0.18462 Eigenvalues --- 0.22211 0.26642 0.28469 0.29742 0.30127 Eigenvalues --- 0.30494 0.31167 0.31387 0.31393 0.31420 Eigenvalues --- 0.31441 0.31470 0.31472 0.31801 0.32055 Eigenvalues --- 0.40578 0.66425 RFO step: Lambda=-2.78362754D-04 EMin= 4.34372233D-03 Quartic linear search produced a step of 0.36488. Iteration 1 RMS(Cart)= 0.02927241 RMS(Int)= 0.00068108 Iteration 2 RMS(Cart)= 0.00072240 RMS(Int)= 0.00025500 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52929 -0.00150 -0.00011 -0.00276 -0.00292 2.52637 R2 2.83934 -0.00100 0.00349 -0.00638 -0.00311 2.83623 R3 2.05584 -0.00038 0.00496 -0.00434 0.00062 2.05646 R4 2.83875 -0.00023 0.00511 -0.00779 -0.00252 2.83623 R5 2.05719 -0.00005 0.00317 -0.00198 0.00120 2.05838 R6 2.90724 -0.00010 0.00150 -0.00236 -0.00065 2.90660 R7 2.09048 0.00065 0.00265 0.00109 0.00374 2.09422 R8 2.10521 -0.00130 -0.00365 -0.00393 -0.00758 2.09762 R9 2.90094 0.00002 -0.00164 0.00270 0.00110 2.90204 R10 2.08916 0.00048 -0.00192 0.00301 0.00109 2.09025 R11 2.08778 -0.00003 0.00126 -0.00088 0.00038 2.08816 R12 2.90421 -0.00029 -0.00026 0.00123 0.00082 2.90503 R13 2.08411 0.00033 -0.00199 0.00240 0.00041 2.08453 R14 2.09110 0.00050 0.00415 -0.00017 0.00398 2.09508 R15 2.10481 -0.00092 -0.00053 -0.00396 -0.00449 2.10032 R16 2.08482 0.00096 0.00197 0.00273 0.00470 2.08952 A1 2.13776 0.00037 0.00560 0.00478 0.00933 2.14709 A2 2.13018 -0.00029 -0.00519 -0.00161 -0.00639 2.12379 A3 2.01473 -0.00008 -0.00006 -0.00287 -0.00253 2.01220 A4 2.15853 0.00019 0.00259 0.00035 0.00233 2.16086 A5 2.12526 -0.00042 -0.00335 -0.00141 -0.00449 2.12077 A6 1.99937 0.00023 0.00076 0.00103 0.00206 2.00143 A7 1.97914 -0.00032 -0.00535 -0.00212 -0.00792 1.97123 A8 1.92094 -0.00011 -0.00656 -0.00161 -0.00823 1.91271 A9 1.88650 0.00027 0.01127 0.00012 0.01152 1.89802 A10 1.91541 0.00013 -0.00222 -0.00089 -0.00336 1.91205 A11 1.91039 0.00004 0.00358 0.00283 0.00661 1.91701 A12 1.84651 0.00001 0.00020 0.00201 0.00226 1.84878 A13 1.92946 -0.00004 0.00165 0.00397 0.00557 1.93503 A14 1.91781 -0.00016 -0.00205 -0.00395 -0.00611 1.91170 A15 1.92123 -0.00002 0.00172 -0.00186 0.00001 1.92124 A16 1.91557 0.00010 -0.00019 0.00032 0.00015 1.91572 A17 1.92647 0.00002 -0.00223 0.00021 -0.00200 1.92447 A18 1.85184 0.00010 0.00103 0.00112 0.00214 1.85398 A19 1.91755 -0.00020 0.00824 0.00262 0.01022 1.92776 A20 1.93811 0.00007 -0.00102 -0.00536 -0.00625 1.93186 A21 1.90794 0.00012 -0.00386 0.00633 0.00270 1.91064 A22 1.92831 0.00015 0.00089 -0.00174 -0.00055 1.92775 A23 1.91385 -0.00012 -0.00437 -0.00094 -0.00525 1.90860 A24 1.85709 -0.00002 -0.00030 -0.00091 -0.00134 1.85575 A25 1.94109 0.00008 0.00167 0.00663 0.00691 1.94800 A26 1.88107 0.00037 0.00433 0.00769 0.01231 1.89338 A27 1.95005 -0.00057 -0.00338 -0.01490 -0.01793 1.93212 A28 1.91883 -0.00038 0.00491 -0.00349 0.00159 1.92043 A29 1.92493 0.00029 -0.00857 0.00196 -0.00628 1.91865 A30 1.84483 0.00020 0.00174 0.00201 0.00369 1.84852 D1 -0.05375 0.00010 0.03581 -0.00062 0.03534 -0.01841 D2 3.09581 0.00044 0.04027 0.00470 0.04510 3.14092 D3 3.12395 -0.00016 0.02671 -0.01087 0.01595 3.13990 D4 -0.00967 0.00018 0.03117 -0.00555 0.02571 0.01604 D5 0.40956 -0.00023 -0.04366 -0.02222 -0.06592 0.34363 D6 -1.69488 -0.00005 -0.05332 -0.02684 -0.08022 -1.77509 D7 2.56891 -0.00021 -0.05618 -0.02569 -0.08204 2.48687 D8 -2.76593 0.00001 -0.03531 -0.01258 -0.04777 -2.81369 D9 1.41283 0.00019 -0.04497 -0.01720 -0.06206 1.35077 D10 -0.60657 0.00003 -0.04783 -0.01605 -0.06389 -0.67046 D11 0.19955 0.00014 -0.01091 0.01833 0.00754 0.20709 D12 2.35256 0.00000 -0.02309 0.01442 -0.00851 2.34405 D13 -1.92178 0.00010 -0.01995 0.01603 -0.00385 -1.92562 D14 -2.94949 -0.00019 -0.01507 0.01335 -0.00164 -2.95114 D15 -0.79648 -0.00033 -0.02725 0.00944 -0.01770 -0.81418 D16 1.21236 -0.00022 -0.02412 0.01105 -0.01303 1.19933 D17 -0.69590 -0.00015 -0.00419 -0.01238 -0.01649 -0.71239 D18 1.42105 -0.00015 -0.00470 -0.01200 -0.01672 1.40433 D19 -2.82881 -0.00013 -0.00363 -0.01405 -0.01770 -2.84651 D20 -2.85194 0.00011 0.01023 -0.00809 0.00223 -2.84971 D21 -0.73499 0.00011 0.00972 -0.00771 0.00199 -0.73300 D22 1.29833 0.00013 0.01078 -0.00976 0.00101 1.29935 D23 1.41200 0.00001 0.00920 -0.01162 -0.00235 1.40965 D24 -2.75424 0.00001 0.00869 -0.01124 -0.00259 -2.75682 D25 -0.72091 0.00003 0.00975 -0.01329 -0.00357 -0.72448 D26 1.06006 -0.00013 -0.00008 -0.01216 -0.01253 1.04753 D27 -3.08460 -0.00003 0.00592 -0.01617 -0.01046 -3.09506 D28 -1.04087 0.00006 0.00254 -0.01657 -0.01414 -1.05500 D29 -1.05822 0.00003 0.00153 -0.01000 -0.00860 -1.06682 D30 1.08031 0.00013 0.00754 -0.01402 -0.00653 1.07378 D31 3.12404 0.00022 0.00416 -0.01442 -0.01020 3.11384 D32 -3.09329 -0.00017 0.00170 -0.01169 -0.01012 -3.10341 D33 -0.95476 -0.00007 0.00771 -0.01570 -0.00805 -0.96281 D34 1.08897 0.00002 0.00433 -0.01610 -0.01172 1.07724 D35 -0.89986 0.00033 0.02538 0.02977 0.05520 -0.84466 D36 1.18216 0.00060 0.03486 0.04129 0.07614 1.25830 D37 -3.07346 0.00079 0.03493 0.04281 0.07788 -2.99557 D38 -3.04418 0.00027 0.02061 0.03591 0.05652 -2.98766 D39 -0.96216 0.00054 0.03009 0.04743 0.07745 -0.88470 D40 1.06541 0.00073 0.03015 0.04896 0.07920 1.14461 D41 1.19748 0.00028 0.02309 0.03862 0.06161 1.25909 D42 -3.00368 0.00055 0.03257 0.05014 0.08254 -2.92114 D43 -0.97611 0.00074 0.03264 0.05166 0.08429 -0.89183 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.137768 0.001800 NO RMS Displacement 0.029228 0.001200 NO Predicted change in Energy=-2.459143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.537593 -0.751003 0.028880 2 6 0 -2.322091 -0.478137 -0.456297 3 6 0 -1.497731 0.701038 -0.029004 4 6 0 -2.055035 1.400299 1.222480 5 6 0 -3.586798 1.491739 1.161636 6 6 0 -4.205941 0.087063 1.079383 7 1 0 -0.455259 0.376422 0.160776 8 1 0 -1.859736 -1.103884 -1.218618 9 1 0 -4.106242 -1.615848 -0.307167 10 1 0 -1.749398 0.840232 2.126029 11 1 0 -1.615032 2.409125 1.320993 12 1 0 -3.979799 2.035521 2.037218 13 1 0 -3.886873 2.078329 0.270002 14 1 0 -4.107521 -0.430296 2.058134 15 1 0 -5.291735 0.164521 0.885257 16 1 0 -1.443645 1.422417 -0.870918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336898 0.000000 3 C 2.504558 1.500868 0.000000 4 C 2.872413 2.533404 1.538105 0.000000 5 C 2.513056 2.845628 2.531211 1.535695 0.000000 6 C 1.500867 2.495326 2.989964 2.524175 1.537275 7 H 3.284702 2.143855 1.108215 2.175965 3.471626 8 H 2.120373 1.089250 2.191797 3.502576 3.922450 9 H 1.088230 2.121277 3.499952 3.955301 3.476247 10 H 3.182406 2.955416 2.174139 1.106115 2.174984 11 H 3.918189 3.463376 2.180323 1.105006 2.180562 12 H 3.463190 3.909487 3.494393 2.184495 1.103084 13 H 2.860989 3.084084 2.773867 2.173147 1.108668 14 H 2.132028 3.084220 3.528040 2.874386 2.183822 15 H 2.156056 3.321379 3.939313 3.480961 2.178234 16 H 3.149287 2.134405 1.110014 2.180963 2.954519 6 7 8 9 10 6 C 0.000000 7 H 3.872361 0.000000 8 H 3.493400 2.463045 0.000000 9 H 2.198264 4.185425 2.477829 0.000000 10 H 2.774407 2.398361 3.870198 4.184194 0.000000 11 H 3.487571 2.612098 4.341744 5.005740 1.768492 12 H 2.182905 4.323891 4.995098 4.341039 2.532053 13 H 2.173026 3.832022 4.056077 3.745422 3.089745 14 H 1.111441 4.194017 4.030306 2.645786 2.679477 15 H 1.105727 4.895025 4.220635 2.448873 3.813693 16 H 3.635535 1.770708 2.583840 4.079006 3.068243 11 12 13 14 15 11 H 0.000000 12 H 2.498936 0.000000 13 H 2.524930 1.770175 0.000000 14 H 3.849440 2.469211 3.088576 0.000000 15 H 4.329695 2.559068 2.452516 1.769692 0.000000 16 H 2.409862 3.907074 2.775118 4.371284 4.412963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730255 -1.275012 -0.033229 2 6 0 -0.602226 -1.331915 0.059245 3 6 0 -1.490039 -0.122051 0.084187 4 6 0 -0.750836 1.172015 -0.296260 5 6 0 0.647899 1.209318 0.336597 6 6 0 1.487867 0.015687 -0.146017 7 1 0 -2.346498 -0.275433 -0.602175 8 1 0 -1.127243 -2.282907 0.139485 9 1 0 1.341234 -2.175438 -0.046831 10 1 0 -0.665210 1.239041 -1.397017 11 1 0 -1.338434 2.052103 0.021878 12 1 0 1.156950 2.159164 0.101115 13 1 0 0.555120 1.170822 1.440705 14 1 0 1.780486 0.160808 -1.208381 15 1 0 2.433564 -0.035005 0.424701 16 1 0 -1.927497 -0.021401 1.099387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7190224 4.5381157 2.5500553 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4729881127 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.001711 0.000943 0.012448 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.606246705846E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9997 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 -0.000231555 -0.000130002 0.000011945 2 6 0.000311940 -0.000326843 -0.000632316 3 6 -0.000113872 -0.000018008 0.000352726 4 6 -0.000535144 0.000365215 -0.000497508 5 6 0.000386906 -0.000023368 -0.000795081 6 6 0.000948076 -0.000081645 0.000602887 7 1 0.000256256 0.000193163 -0.000042760 8 1 0.000053821 -0.000064561 0.000254121 9 1 -0.000149531 0.000166775 0.000069952 10 1 -0.000190316 -0.000183716 0.000323055 11 1 -0.000073858 -0.000117981 -0.000099588 12 1 0.000186868 -0.000106728 0.000578758 13 1 0.000016313 -0.000080783 0.000624289 14 1 -0.000215596 0.000486731 -0.000134819 15 1 -0.000435975 -0.000075968 -0.000553539 16 1 -0.000214334 -0.000002281 -0.000062124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948076 RMS 0.000341490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825941 RMS 0.000193233 Search for a local minimum. Step number 7 out of a maximum of 99 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 6 7 DE= -2.99D-04 DEPred=-2.46D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 4.0363D+00 8.6957D-01 Trust test= 1.22D+00 RLast= 2.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00643 0.01021 0.01398 0.01788 Eigenvalues --- 0.02869 0.03633 0.04200 0.04386 0.05042 Eigenvalues --- 0.05377 0.05810 0.06054 0.07421 0.08110 Eigenvalues --- 0.08225 0.09218 0.09480 0.09709 0.11680 Eigenvalues --- 0.12213 0.15981 0.16233 0.18448 0.18607 Eigenvalues --- 0.22214 0.26568 0.28515 0.29847 0.30103 Eigenvalues --- 0.30664 0.31155 0.31386 0.31409 0.31422 Eigenvalues --- 0.31461 0.31470 0.31631 0.31806 0.32323 Eigenvalues --- 0.40554 0.66759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.24945480D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30146 -0.30146 Iteration 1 RMS(Cart)= 0.01970252 RMS(Int)= 0.00022639 Iteration 2 RMS(Cart)= 0.00025327 RMS(Int)= 0.00008288 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52637 0.00034 -0.00088 0.00112 0.00026 2.52663 R2 2.83623 0.00005 -0.00094 0.00165 0.00068 2.83691 R3 2.05646 -0.00008 0.00019 0.00005 0.00024 2.05670 R4 2.83623 0.00029 -0.00076 0.00070 0.00000 2.83623 R5 2.05838 -0.00012 0.00036 -0.00022 0.00014 2.05852 R6 2.90660 0.00003 -0.00019 -0.00042 -0.00059 2.90600 R7 2.09422 0.00018 0.00113 0.00044 0.00156 2.09579 R8 2.09762 0.00004 -0.00229 0.00073 -0.00156 2.09606 R9 2.90204 -0.00083 0.00033 -0.00338 -0.00303 2.89901 R10 2.09025 0.00030 0.00033 0.00102 0.00135 2.09160 R11 2.08816 -0.00015 0.00011 -0.00053 -0.00042 2.08774 R12 2.90503 -0.00036 0.00025 -0.00064 -0.00046 2.90457 R13 2.08453 0.00034 0.00012 0.00125 0.00138 2.08590 R14 2.09508 -0.00055 0.00120 -0.00246 -0.00126 2.09381 R15 2.10032 -0.00036 -0.00135 -0.00105 -0.00241 2.09791 R16 2.08952 0.00052 0.00142 0.00169 0.00311 2.09263 A1 2.14709 -0.00005 0.00281 0.00084 0.00338 2.15046 A2 2.12379 0.00023 -0.00193 0.00102 -0.00079 2.12300 A3 2.01220 -0.00018 -0.00076 -0.00189 -0.00254 2.00966 A4 2.16086 -0.00041 0.00070 -0.00309 -0.00256 2.15831 A5 2.12077 0.00021 -0.00135 0.00165 0.00038 2.12115 A6 2.00143 0.00020 0.00062 0.00147 0.00217 2.00360 A7 1.97123 0.00010 -0.00239 -0.00010 -0.00265 1.96857 A8 1.91271 0.00006 -0.00248 0.00312 0.00065 1.91337 A9 1.89802 -0.00007 0.00347 -0.00234 0.00119 1.89921 A10 1.91205 -0.00008 -0.00101 0.00055 -0.00044 1.91161 A11 1.91701 -0.00003 0.00199 -0.00110 0.00093 1.91794 A12 1.84878 0.00001 0.00068 -0.00013 0.00054 1.84931 A13 1.93503 0.00020 0.00168 0.00159 0.00315 1.93818 A14 1.91170 -0.00002 -0.00184 0.00144 -0.00041 1.91129 A15 1.92124 0.00000 0.00000 -0.00023 -0.00014 1.92110 A16 1.91572 -0.00014 0.00004 -0.00225 -0.00217 1.91355 A17 1.92447 -0.00015 -0.00060 -0.00155 -0.00213 1.92234 A18 1.85398 0.00009 0.00065 0.00098 0.00160 1.85558 A19 1.92776 0.00000 0.00308 0.00196 0.00475 1.93251 A20 1.93186 -0.00008 -0.00188 -0.00361 -0.00542 1.92644 A21 1.91064 -0.00003 0.00081 0.00066 0.00157 1.91220 A22 1.92775 0.00002 -0.00017 -0.00247 -0.00249 1.92526 A23 1.90860 0.00005 -0.00158 0.00267 0.00110 1.90970 A24 1.85575 0.00005 -0.00040 0.00083 0.00039 1.85614 A25 1.94800 0.00026 0.00208 0.00552 0.00719 1.95519 A26 1.89338 0.00014 0.00371 0.00139 0.00522 1.89859 A27 1.93212 -0.00028 -0.00541 -0.00348 -0.00876 1.92336 A28 1.92043 -0.00028 0.00048 -0.00305 -0.00257 1.91786 A29 1.91865 0.00006 -0.00189 -0.00053 -0.00227 1.91637 A30 1.84852 0.00009 0.00111 -0.00019 0.00090 1.84942 D1 -0.01841 -0.00006 0.01065 -0.00930 0.00132 -0.01709 D2 3.14092 -0.00012 0.01360 -0.01149 0.00208 -3.14019 D3 3.13990 -0.00004 0.00481 -0.00751 -0.00275 3.13715 D4 0.01604 -0.00010 0.00775 -0.00971 -0.00199 0.01405 D5 0.34363 -0.00002 -0.01987 -0.01043 -0.03035 0.31328 D6 -1.77509 0.00007 -0.02418 -0.01105 -0.03527 -1.81036 D7 2.48687 0.00003 -0.02473 -0.00970 -0.03450 2.45237 D8 -2.81369 -0.00003 -0.01440 -0.01208 -0.02651 -2.84021 D9 1.35077 0.00006 -0.01871 -0.01270 -0.03143 1.31934 D10 -0.67046 0.00002 -0.01926 -0.01136 -0.03066 -0.70112 D11 0.20709 0.00001 0.00227 0.02104 0.02330 0.23040 D12 2.34405 0.00002 -0.00257 0.02394 0.02138 2.36543 D13 -1.92562 0.00003 -0.00116 0.02418 0.02304 -1.90258 D14 -2.95114 0.00006 -0.00050 0.02311 0.02258 -2.92856 D15 -0.81418 0.00007 -0.00534 0.02601 0.02065 -0.79353 D16 1.19933 0.00008 -0.00393 0.02625 0.02231 1.22165 D17 -0.71239 -0.00006 -0.00497 -0.01380 -0.01874 -0.73113 D18 1.40433 -0.00012 -0.00504 -0.01464 -0.01969 1.38464 D19 -2.84651 -0.00001 -0.00534 -0.01274 -0.01808 -2.86459 D20 -2.84971 -0.00015 0.00067 -0.01813 -0.01744 -2.86715 D21 -0.73300 -0.00020 0.00060 -0.01897 -0.01838 -0.75138 D22 1.29935 -0.00010 0.00031 -0.01708 -0.01677 1.28258 D23 1.40965 -0.00010 -0.00071 -0.01766 -0.01836 1.39129 D24 -2.75682 -0.00015 -0.00078 -0.01850 -0.01931 -2.77613 D25 -0.72448 -0.00005 -0.00107 -0.01661 -0.01770 -0.74217 D26 1.04753 -0.00008 -0.00378 -0.00597 -0.00985 1.03768 D27 -3.09506 -0.00011 -0.00315 -0.01024 -0.01347 -3.10853 D28 -1.05500 -0.00012 -0.00426 -0.01094 -0.01524 -1.07025 D29 -1.06682 -0.00009 -0.00259 -0.00732 -0.00994 -1.07676 D30 1.07378 -0.00013 -0.00197 -0.01158 -0.01357 1.06021 D31 3.11384 -0.00013 -0.00308 -0.01229 -0.01534 3.09850 D32 -3.10341 -0.00004 -0.00305 -0.00625 -0.00936 -3.11277 D33 -0.96281 -0.00007 -0.00243 -0.01052 -0.01298 -0.97580 D34 1.07724 -0.00008 -0.00353 -0.01122 -0.01475 1.06249 D35 -0.84466 0.00005 0.01664 0.01733 0.03398 -0.81069 D36 1.25830 0.00020 0.02295 0.02065 0.04357 1.30186 D37 -2.99557 0.00019 0.02348 0.01833 0.04184 -2.95374 D38 -2.98766 0.00014 0.01704 0.02226 0.03931 -2.94835 D39 -0.88470 0.00029 0.02335 0.02558 0.04890 -0.83580 D40 1.14461 0.00028 0.02388 0.02326 0.04717 1.19179 D41 1.25909 0.00004 0.01857 0.02109 0.03963 1.29872 D42 -2.92114 0.00020 0.02488 0.02442 0.04922 -2.87192 D43 -0.89183 0.00018 0.02541 0.02209 0.04749 -0.84433 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.081266 0.001800 NO RMS Displacement 0.019696 0.001200 NO Predicted change in Energy=-5.913861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.530322 -0.757488 0.036603 2 6 0 -2.315012 -0.485937 -0.450164 3 6 0 -1.500939 0.705695 -0.037978 4 6 0 -2.052481 1.397741 1.219668 5 6 0 -3.582920 1.491484 1.170660 6 6 0 -4.210656 0.092057 1.070576 7 1 0 -0.450886 0.396131 0.139596 8 1 0 -1.847315 -1.120981 -1.201567 9 1 0 -4.093904 -1.629788 -0.288960 10 1 0 -1.743095 0.831447 2.118924 11 1 0 -1.612635 2.406083 1.321295 12 1 0 -3.964355 2.019650 2.061698 13 1 0 -3.889673 2.096327 0.294458 14 1 0 -4.147443 -0.421288 2.052897 15 1 0 -5.290595 0.180813 0.842252 16 1 0 -1.468198 1.425591 -0.881174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337034 0.000000 3 C 2.502970 1.500866 0.000000 4 C 2.868565 2.530910 1.537791 0.000000 5 C 2.519271 2.853919 2.532373 1.534090 0.000000 6 C 1.501227 2.498038 2.991323 2.526808 1.537031 7 H 3.290041 2.144954 1.109043 2.175980 3.474555 8 H 2.120779 1.089324 2.193322 3.499776 3.932526 9 H 1.088358 2.121047 3.498706 3.950860 3.483380 10 H 3.170955 2.943264 2.174093 1.106829 2.172513 11 H 3.916138 3.463406 2.179775 1.104784 2.177431 12 H 3.464374 3.912512 3.493356 2.179689 1.103812 13 H 2.887886 3.114820 2.783957 2.172397 1.107999 14 H 2.135254 3.102789 3.556098 2.896895 2.180762 15 H 2.151289 3.311947 3.925787 3.479761 2.177582 16 H 3.140144 2.134667 1.109190 2.180757 2.947273 6 7 8 9 10 6 C 0.000000 7 H 3.885236 0.000000 8 H 3.495637 2.459748 0.000000 9 H 2.196979 4.190417 2.477681 0.000000 10 H 2.781113 2.403548 3.853375 4.169159 0.000000 11 H 3.488165 2.604992 4.342821 5.003786 1.769947 12 H 2.181422 4.321430 4.999432 4.342899 2.519742 13 H 2.173129 3.839259 4.093946 3.777039 3.088105 14 H 1.110168 4.241866 4.046195 2.635836 2.711935 15 H 1.107374 4.895189 4.210469 2.447445 3.825961 16 H 3.620597 1.771069 2.594496 4.071903 3.070695 11 12 13 14 15 11 H 0.000000 12 H 2.495619 0.000000 13 H 2.516991 1.770478 0.000000 14 H 3.867108 2.447811 3.081710 0.000000 15 H 4.325356 2.574351 2.435540 1.770588 0.000000 16 H 2.415181 3.904383 2.774084 4.381563 4.373831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696364 -1.293043 -0.038740 2 6 0 -0.637224 -1.318676 0.053703 3 6 0 -1.492101 -0.085774 0.095357 4 6 0 -0.723209 1.185890 -0.300215 5 6 0 0.677594 1.199749 0.325077 6 6 0 1.489817 -0.022123 -0.132951 7 1 0 -2.365237 -0.215002 -0.576140 8 1 0 -1.185617 -2.257413 0.122011 9 1 0 1.284709 -2.208367 -0.062342 10 1 0 -0.639047 1.239078 -1.402558 11 1 0 -1.287898 2.082799 0.011599 12 1 0 1.206726 2.132052 0.061962 13 1 0 0.590889 1.191428 1.429647 14 1 0 1.819784 0.116167 -1.183889 15 1 0 2.415846 -0.103978 0.468755 16 1 0 -1.907609 0.027101 1.117568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7146258 4.5385124 2.5457836 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4463298712 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.001315 0.000063 0.012273 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.614225780572E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9997 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 -0.000002954 0.000173315 0.000104596 2 6 -0.000061480 -0.000150809 -0.000452388 3 6 0.000251486 -0.000570535 0.000730025 4 6 0.000258822 0.000067601 -0.000168975 5 6 -0.000272195 0.000111671 -0.000668753 6 6 0.000224560 -0.000023182 -0.000217798 7 1 -0.000120907 0.000323259 -0.000146347 8 1 0.000039023 0.000059198 0.000347815 9 1 -0.000090191 0.000081329 0.000140505 10 1 -0.000052694 -0.000052962 0.000088733 11 1 0.000193987 -0.000013834 -0.000012516 12 1 -0.000111368 -0.000031637 0.000334662 13 1 0.000030727 -0.000046225 0.000326130 14 1 -0.000011830 -0.000102803 0.000005863 15 1 -0.000061574 -0.000010662 -0.000081897 16 1 -0.000213411 0.000186277 -0.000329654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730025 RMS 0.000238211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365200 RMS 0.000108637 Search for a local minimum. Step number 8 out of a maximum of 99 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 6 7 8 DE= -7.98D-05 DEPred=-5.91D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 4.0363D+00 5.2843D-01 Trust test= 1.35D+00 RLast= 1.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00707 0.00971 0.01395 0.01809 Eigenvalues --- 0.02990 0.03634 0.04203 0.04375 0.05038 Eigenvalues --- 0.05365 0.05802 0.06024 0.07519 0.08153 Eigenvalues --- 0.08305 0.09297 0.09501 0.09700 0.11786 Eigenvalues --- 0.12216 0.15955 0.16275 0.18483 0.18660 Eigenvalues --- 0.22178 0.26491 0.28954 0.30065 0.30276 Eigenvalues --- 0.30880 0.31196 0.31387 0.31399 0.31430 Eigenvalues --- 0.31461 0.31504 0.31740 0.32157 0.32540 Eigenvalues --- 0.40550 0.66781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.34900870D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66356 -0.71265 0.04909 Iteration 1 RMS(Cart)= 0.01850388 RMS(Int)= 0.00017642 Iteration 2 RMS(Cart)= 0.00020988 RMS(Int)= 0.00005744 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52663 -0.00001 0.00031 -0.00064 -0.00031 2.52632 R2 2.83691 -0.00031 0.00060 -0.00176 -0.00116 2.83575 R3 2.05670 -0.00006 0.00013 -0.00028 -0.00015 2.05655 R4 2.83623 0.00006 0.00012 -0.00048 -0.00034 2.83589 R5 2.05852 -0.00026 0.00003 -0.00107 -0.00104 2.05749 R6 2.90600 -0.00012 -0.00036 -0.00083 -0.00121 2.90480 R7 2.09579 -0.00023 0.00085 -0.00120 -0.00034 2.09544 R8 2.09606 0.00037 -0.00066 0.00134 0.00068 2.09674 R9 2.89901 0.00029 -0.00207 0.00319 0.00114 2.90015 R10 2.09160 0.00008 0.00084 0.00002 0.00086 2.09246 R11 2.08774 0.00006 -0.00030 0.00056 0.00027 2.08800 R12 2.90457 -0.00006 -0.00035 0.00078 0.00040 2.90497 R13 2.08590 0.00029 0.00089 0.00097 0.00187 2.08777 R14 2.09381 -0.00029 -0.00103 -0.00037 -0.00140 2.09241 R15 2.09791 0.00005 -0.00138 0.00059 -0.00079 2.09712 R16 2.09263 0.00008 0.00183 -0.00014 0.00170 2.09433 A1 2.15046 0.00007 0.00178 0.00094 0.00256 2.15302 A2 2.12300 0.00014 -0.00021 0.00050 0.00038 2.12337 A3 2.00966 -0.00022 -0.00156 -0.00148 -0.00296 2.00671 A4 2.15831 -0.00010 -0.00181 -0.00042 -0.00238 2.15592 A5 2.12115 0.00011 0.00047 0.00048 0.00103 2.12217 A6 2.00360 -0.00001 0.00134 -0.00004 0.00137 2.00497 A7 1.96857 0.00007 -0.00137 -0.00055 -0.00208 1.96649 A8 1.91337 0.00010 0.00084 0.00257 0.00346 1.91683 A9 1.89921 -0.00012 0.00022 -0.00197 -0.00170 1.89751 A10 1.91161 -0.00008 -0.00013 0.00107 0.00101 1.91262 A11 1.91794 0.00003 0.00029 -0.00089 -0.00058 1.91736 A12 1.84931 0.00000 0.00025 -0.00022 0.00001 1.84932 A13 1.93818 -0.00005 0.00182 -0.00132 0.00035 1.93854 A14 1.91129 -0.00003 0.00003 -0.00052 -0.00048 1.91081 A15 1.92110 0.00001 -0.00010 -0.00080 -0.00082 1.92027 A16 1.91355 0.00003 -0.00145 0.00089 -0.00051 1.91304 A17 1.92234 0.00007 -0.00131 0.00218 0.00091 1.92325 A18 1.85558 -0.00002 0.00096 -0.00040 0.00053 1.85611 A19 1.93251 -0.00007 0.00265 0.00072 0.00317 1.93569 A20 1.92644 0.00005 -0.00329 0.00073 -0.00251 1.92393 A21 1.91220 0.00003 0.00091 0.00056 0.00151 1.91371 A22 1.92526 -0.00003 -0.00163 -0.00197 -0.00350 1.92176 A23 1.90970 0.00003 0.00099 0.00040 0.00140 1.91110 A24 1.85614 -0.00001 0.00032 -0.00046 -0.00017 1.85597 A25 1.95519 0.00010 0.00443 0.00228 0.00651 1.96170 A26 1.89859 -0.00011 0.00286 -0.00314 -0.00022 1.89838 A27 1.92336 -0.00004 -0.00493 0.00034 -0.00452 1.91884 A28 1.91786 0.00005 -0.00178 0.00059 -0.00118 1.91667 A29 1.91637 -0.00002 -0.00120 0.00009 -0.00101 1.91536 A30 1.84942 0.00002 0.00042 -0.00034 0.00004 1.84946 D1 -0.01709 0.00000 -0.00086 -0.00331 -0.00422 -0.02130 D2 -3.14019 -0.00006 -0.00083 -0.00433 -0.00520 3.13780 D3 3.13715 0.00003 -0.00261 0.00023 -0.00243 3.13473 D4 0.01405 -0.00004 -0.00258 -0.00079 -0.00341 0.01064 D5 0.31328 0.00002 -0.01690 -0.00725 -0.02419 0.28909 D6 -1.81036 -0.00003 -0.01946 -0.00733 -0.02679 -1.83715 D7 2.45237 0.00003 -0.01886 -0.00531 -0.02422 2.42815 D8 -2.84021 0.00000 -0.01525 -0.01057 -0.02585 -2.86606 D9 1.31934 -0.00005 -0.01781 -0.01064 -0.02846 1.29088 D10 -0.70112 0.00001 -0.01721 -0.00863 -0.02588 -0.72700 D11 0.23040 0.00004 0.01509 0.01203 0.02709 0.25749 D12 2.36543 0.00005 0.01460 0.01489 0.02947 2.39489 D13 -1.90258 0.00004 0.01548 0.01494 0.03042 -1.87216 D14 -2.92856 0.00010 0.01506 0.01299 0.02802 -2.90054 D15 -0.79353 0.00012 0.01457 0.01585 0.03039 -0.76314 D16 1.22165 0.00011 0.01545 0.01590 0.03134 1.25299 D17 -0.73113 0.00001 -0.01163 -0.00881 -0.02042 -0.75155 D18 1.38464 -0.00002 -0.01225 -0.00889 -0.02115 1.36349 D19 -2.86459 -0.00005 -0.01113 -0.01014 -0.02125 -2.88584 D20 -2.86715 -0.00011 -0.01168 -0.01251 -0.02417 -2.89132 D21 -0.75138 -0.00013 -0.01230 -0.01259 -0.02489 -0.77627 D22 1.28258 -0.00017 -0.01118 -0.01384 -0.02500 1.25758 D23 1.39129 -0.00007 -0.01207 -0.01235 -0.02443 1.36686 D24 -2.77613 -0.00010 -0.01269 -0.01243 -0.02515 -2.80129 D25 -0.74217 -0.00013 -0.01157 -0.01368 -0.02526 -0.76744 D26 1.03768 -0.00009 -0.00592 -0.00185 -0.00784 1.02984 D27 -3.10853 -0.00014 -0.00843 -0.00336 -0.01183 -3.12037 D28 -1.07025 -0.00010 -0.00942 -0.00316 -0.01261 -1.08285 D29 -1.07676 -0.00003 -0.00618 -0.00094 -0.00713 -1.08389 D30 1.06021 -0.00008 -0.00868 -0.00244 -0.01113 1.04909 D31 3.09850 -0.00004 -0.00968 -0.00225 -0.01190 3.08660 D32 -3.11277 -0.00006 -0.00571 -0.00226 -0.00801 -3.12078 D33 -0.97580 -0.00011 -0.00822 -0.00376 -0.01201 -0.98781 D34 1.06249 -0.00007 -0.00921 -0.00357 -0.01278 1.04971 D35 -0.81069 0.00004 0.01983 0.00935 0.02920 -0.78149 D36 1.30186 -0.00001 0.02517 0.00730 0.03245 1.33431 D37 -2.95374 0.00003 0.02394 0.00728 0.03123 -2.92251 D38 -2.94835 0.00004 0.02331 0.00929 0.03261 -2.91573 D39 -0.83580 0.00000 0.02865 0.00724 0.03587 -0.79993 D40 1.19179 0.00004 0.02741 0.00722 0.03465 1.22644 D41 1.29872 0.00005 0.02328 0.01076 0.03402 1.33274 D42 -2.87192 0.00001 0.02861 0.00871 0.03727 -2.83464 D43 -0.84433 0.00005 0.02738 0.00869 0.03606 -0.80827 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.067940 0.001800 NO RMS Displacement 0.018500 0.001200 NO Predicted change in Energy=-2.614320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.525161 -0.761706 0.042066 2 6 0 -2.308484 -0.493558 -0.442715 3 6 0 -1.504561 0.709667 -0.045203 4 6 0 -2.048767 1.394681 1.218694 5 6 0 -3.579801 1.492284 1.177584 6 6 0 -4.215442 0.097525 1.060436 7 1 0 -0.446741 0.418743 0.115890 8 1 0 -1.832861 -1.139297 -1.179083 9 1 0 -4.084374 -1.640761 -0.272411 10 1 0 -1.736851 0.821085 2.112994 11 1 0 -1.605110 2.401087 1.324394 12 1 0 -3.954333 2.005701 2.081304 13 1 0 -3.890227 2.113517 0.315189 14 1 0 -4.180099 -0.415829 2.043678 15 1 0 -5.289693 0.195838 0.806300 16 1 0 -1.497923 1.428561 -0.890333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336869 0.000000 3 C 2.501075 1.500686 0.000000 4 C 2.866042 2.528474 1.537153 0.000000 5 C 2.524452 2.860977 2.532650 1.534692 0.000000 6 C 1.500614 2.499067 2.990992 2.530245 1.537243 7 H 3.297814 2.147189 1.108861 2.176033 3.477894 8 H 2.120769 1.088776 2.193657 3.495281 3.940926 9 H 1.088280 2.121053 3.497366 3.947277 3.488990 10 H 3.161015 2.930307 2.173520 1.107283 2.173007 11 H 3.915893 3.463579 2.178717 1.104924 2.178733 12 H 3.464277 3.914817 3.493296 2.179134 1.104799 13 H 2.911146 3.142160 2.791429 2.173481 1.107258 14 H 2.134250 3.113059 3.576125 2.915669 2.179765 15 H 2.148143 3.304983 3.913604 3.480071 2.177695 16 H 3.126712 2.133521 1.109548 2.180038 2.935056 6 7 8 9 10 6 C 0.000000 7 H 3.898520 0.000000 8 H 3.495979 2.454745 0.000000 9 H 2.194379 4.198179 2.478474 0.000000 10 H 2.788338 2.411367 3.832764 4.154721 0.000000 11 H 3.491405 2.594608 4.342071 5.003306 1.770777 12 H 2.179790 4.322556 5.002177 4.342070 2.514268 13 H 2.173794 3.843121 4.128729 3.804940 3.088609 14 H 1.109750 4.283788 4.052051 2.621810 2.739384 15 H 1.108271 4.896993 4.204048 2.447347 3.836804 16 H 3.600287 1.771215 2.605658 4.061070 3.073448 11 12 13 14 15 11 H 0.000000 12 H 2.499618 0.000000 13 H 2.514548 1.770563 0.000000 14 H 3.883678 2.432323 3.077221 0.000000 15 H 4.325239 2.585426 2.424291 1.770999 0.000000 16 H 2.421221 3.898418 2.765061 4.382266 4.333092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678021 -1.302017 -0.042171 2 6 0 -0.655787 -1.311725 0.047723 3 6 0 -1.491613 -0.066747 0.106726 4 6 0 -0.710465 1.191390 -0.305268 5 6 0 0.693314 1.197002 0.314938 6 6 0 1.490600 -0.042914 -0.121021 7 1 0 -2.382501 -0.180695 -0.543587 8 1 0 -1.217168 -2.243157 0.099856 9 1 0 1.254939 -2.224151 -0.076655 10 1 0 -0.629300 1.230780 -1.408869 11 1 0 -1.265205 2.097461 -0.001694 12 1 0 1.234164 2.116610 0.027915 13 1 0 0.612431 1.214962 1.419091 14 1 0 1.847713 0.086876 -1.163696 15 1 0 2.401159 -0.140988 0.503102 16 1 0 -1.880657 0.052372 1.138981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113524 4.5387269 2.5429849 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4271078788 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001312 -0.000315 0.006375 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.617547054435E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 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 0.000094526 0.000041569 0.000047561 2 6 0.000015296 -0.000068209 -0.000220587 3 6 0.000290728 -0.000391010 0.000372883 4 6 -0.000039972 -0.000010906 0.000118407 5 6 -0.000019760 0.000006324 -0.000109443 6 6 -0.000188297 0.000312492 -0.000284520 7 1 -0.000212816 0.000209035 -0.000124437 8 1 0.000057282 0.000007375 0.000102234 9 1 -0.000056274 -0.000088092 0.000005221 10 1 -0.000126719 0.000071910 -0.000053600 11 1 0.000019114 -0.000049641 0.000066406 12 1 -0.000013951 -0.000026009 -0.000028443 13 1 0.000117685 -0.000042939 0.000065946 14 1 0.000039034 -0.000238826 0.000172048 15 1 0.000130203 0.000099222 0.000161708 16 1 -0.000106079 0.000167705 -0.000291382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391010 RMS 0.000153623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329966 RMS 0.000076967 Search for a local minimum. Step number 9 out of a maximum of 99 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 6 7 8 9 DE= -3.32D-05 DEPred=-2.61D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.0363D+00 4.8205D-01 Trust test= 1.27D+00 RLast= 1.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00673 0.00985 0.01401 0.01809 Eigenvalues --- 0.02927 0.03600 0.04177 0.04359 0.05035 Eigenvalues --- 0.05358 0.05795 0.06022 0.07508 0.08176 Eigenvalues --- 0.08363 0.09352 0.09564 0.09749 0.11846 Eigenvalues --- 0.12244 0.15939 0.16213 0.18495 0.18694 Eigenvalues --- 0.22140 0.26567 0.28978 0.30099 0.30231 Eigenvalues --- 0.30997 0.31186 0.31364 0.31389 0.31424 Eigenvalues --- 0.31468 0.31478 0.31825 0.32516 0.32890 Eigenvalues --- 0.40578 0.66843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.51991175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33673 -0.25339 -0.18085 0.09751 Iteration 1 RMS(Cart)= 0.00847151 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00004620 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52632 0.00007 0.00020 -0.00005 0.00015 2.52646 R2 2.83575 0.00010 -0.00003 0.00044 0.00043 2.83618 R3 2.05655 0.00010 -0.00009 0.00042 0.00033 2.05688 R4 2.83589 0.00002 0.00013 -0.00025 -0.00015 2.83574 R5 2.05749 -0.00005 -0.00045 0.00005 -0.00040 2.05709 R6 2.90480 0.00009 -0.00039 0.00027 -0.00014 2.90466 R7 2.09544 -0.00028 -0.00035 -0.00079 -0.00114 2.09430 R8 2.09674 0.00033 0.00084 0.00055 0.00139 2.09813 R9 2.90015 -0.00015 0.00002 -0.00056 -0.00054 2.89961 R10 2.09246 -0.00012 0.00030 -0.00048 -0.00018 2.09228 R11 2.08800 -0.00003 0.00002 -0.00009 -0.00008 2.08793 R12 2.90497 -0.00012 0.00002 -0.00026 -0.00022 2.90475 R13 2.08777 -0.00003 0.00070 -0.00032 0.00039 2.08815 R14 2.09241 -0.00011 -0.00097 0.00020 -0.00076 2.09165 R15 2.09712 0.00026 -0.00003 0.00081 0.00078 2.09791 R16 2.09433 -0.00015 0.00037 -0.00049 -0.00012 2.09421 A1 2.15302 0.00001 0.00023 0.00035 0.00061 2.15364 A2 2.12337 0.00002 0.00068 -0.00045 0.00023 2.12360 A3 2.00671 -0.00003 -0.00096 0.00010 -0.00086 2.00585 A4 2.15592 -0.00009 -0.00124 -0.00035 -0.00161 2.15431 A5 2.12217 0.00009 0.00082 0.00024 0.00107 2.12324 A6 2.00497 0.00000 0.00044 0.00011 0.00056 2.00553 A7 1.96649 0.00003 -0.00015 -0.00106 -0.00125 1.96524 A8 1.91683 0.00004 0.00202 0.00040 0.00244 1.91927 A9 1.89751 -0.00006 -0.00160 -0.00019 -0.00178 1.89573 A10 1.91262 -0.00002 0.00063 0.00059 0.00125 1.91387 A11 1.91736 0.00002 -0.00076 0.00038 -0.00039 1.91697 A12 1.84932 -0.00001 -0.00017 -0.00005 -0.00023 1.84909 A13 1.93854 0.00001 -0.00016 -0.00105 -0.00125 1.93729 A14 1.91081 0.00003 0.00040 0.00066 0.00107 1.91188 A15 1.92027 0.00003 -0.00029 0.00056 0.00028 1.92055 A16 1.91304 -0.00003 -0.00037 -0.00002 -0.00037 1.91267 A17 1.92325 -0.00003 0.00033 -0.00006 0.00028 1.92353 A18 1.85611 -0.00001 0.00010 -0.00004 0.00006 1.85617 A19 1.93569 0.00003 0.00047 0.00011 0.00062 1.93631 A20 1.92393 -0.00002 -0.00069 0.00029 -0.00040 1.92353 A21 1.91371 -0.00003 0.00037 -0.00076 -0.00041 1.91330 A22 1.92176 -0.00002 -0.00133 0.00025 -0.00110 1.92066 A23 1.91110 0.00003 0.00107 0.00000 0.00107 1.91217 A24 1.85597 0.00001 0.00011 0.00009 0.00021 1.85618 A25 1.96170 0.00002 0.00212 0.00024 0.00242 1.96412 A26 1.89838 -0.00010 -0.00084 -0.00104 -0.00189 1.89648 A27 1.91884 0.00010 -0.00051 0.00115 0.00062 1.91946 A28 1.91667 0.00007 -0.00077 0.00060 -0.00015 1.91652 A29 1.91536 -0.00009 0.00008 -0.00095 -0.00089 1.91447 A30 1.84946 -0.00001 -0.00027 -0.00001 -0.00028 1.84918 D1 -0.02130 -0.00001 -0.00476 0.00130 -0.00346 -0.02477 D2 3.13780 -0.00003 -0.00598 0.00120 -0.00478 3.13302 D3 3.13473 -0.00002 -0.00260 0.00103 -0.00156 3.13316 D4 0.01064 -0.00003 -0.00382 0.00094 -0.00288 0.00776 D5 0.28909 -0.00002 -0.00425 -0.00522 -0.00946 0.27963 D6 -1.83715 -0.00005 -0.00414 -0.00542 -0.00954 -1.84669 D7 2.42815 -0.00005 -0.00303 -0.00545 -0.00847 2.41968 D8 -2.86606 -0.00001 -0.00626 -0.00497 -0.01123 -2.87729 D9 1.29088 -0.00005 -0.00615 -0.00517 -0.01131 1.27957 D10 -0.72700 -0.00004 -0.00504 -0.00521 -0.01025 -0.73725 D11 0.25749 0.00002 0.01033 0.00436 0.01468 0.27217 D12 2.39489 0.00004 0.01253 0.00467 0.01718 2.41208 D13 -1.87216 0.00001 0.01254 0.00472 0.01724 -1.85492 D14 -2.90054 0.00003 0.01148 0.00445 0.01592 -2.88462 D15 -0.76314 0.00006 0.01368 0.00475 0.01843 -0.74471 D16 1.25299 0.00002 0.01368 0.00480 0.01849 1.27148 D17 -0.75155 -0.00002 -0.00683 -0.00575 -0.01259 -0.76414 D18 1.36349 -0.00003 -0.00713 -0.00601 -0.01315 1.35035 D19 -2.88584 -0.00001 -0.00694 -0.00536 -0.01229 -2.89813 D20 -2.89132 -0.00008 -0.00981 -0.00595 -0.01576 -2.90708 D21 -0.77627 -0.00009 -0.01011 -0.00621 -0.01632 -0.79259 D22 1.25758 -0.00007 -0.00991 -0.00556 -0.01547 1.24211 D23 1.36686 -0.00006 -0.00953 -0.00645 -0.01598 1.35087 D24 -2.80129 -0.00007 -0.00983 -0.00671 -0.01654 -2.81783 D25 -0.76744 -0.00005 -0.00963 -0.00605 -0.01569 -0.78312 D26 1.02984 0.00000 -0.00224 0.00225 0.00002 1.02986 D27 -3.12037 -0.00001 -0.00409 0.00285 -0.00123 -3.12160 D28 -1.08285 -0.00003 -0.00414 0.00268 -0.00146 -1.08431 D29 -1.08389 -0.00002 -0.00239 0.00212 -0.00027 -1.08417 D30 1.04909 -0.00004 -0.00424 0.00271 -0.00152 1.04757 D31 3.08660 -0.00005 -0.00429 0.00254 -0.00174 3.08485 D32 -3.12078 0.00003 -0.00249 0.00221 -0.00029 -3.12107 D33 -0.98781 0.00001 -0.00434 0.00281 -0.00153 -0.98934 D34 1.04971 0.00000 -0.00439 0.00264 -0.00176 1.04795 D35 -0.78149 0.00000 0.00728 0.00317 0.01046 -0.77103 D36 1.33431 -0.00006 0.00713 0.00243 0.00957 1.34388 D37 -2.92251 -0.00008 0.00641 0.00222 0.00863 -2.91388 D38 -2.91573 0.00002 0.00875 0.00255 0.01130 -2.90443 D39 -0.79993 -0.00004 0.00860 0.00181 0.01041 -0.78952 D40 1.22644 -0.00006 0.00788 0.00160 0.00947 1.23591 D41 1.33274 0.00000 0.00875 0.00229 0.01106 1.34380 D42 -2.83464 -0.00006 0.00861 0.00155 0.01017 -2.82447 D43 -0.80827 -0.00008 0.00788 0.00134 0.00923 -0.79904 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.032674 0.001800 NO RMS Displacement 0.008472 0.001200 NO Predicted change in Energy=-5.382348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.523084 -0.763447 0.043981 2 6 0 -2.305325 -0.497132 -0.439308 3 6 0 -1.506867 0.711783 -0.048393 4 6 0 -2.047396 1.391989 1.219582 5 6 0 -3.577957 1.492925 1.179507 6 6 0 -4.217339 0.100562 1.055919 7 1 0 -0.445299 0.431572 0.102552 8 1 0 -1.824757 -1.148183 -1.167426 9 1 0 -4.080438 -1.645662 -0.265518 10 1 0 -1.736756 0.813715 2.111189 11 1 0 -1.601352 2.396827 1.329641 12 1 0 -3.950851 2.001776 2.086730 13 1 0 -3.886803 2.120003 0.321303 14 1 0 -4.191807 -0.413786 2.039413 15 1 0 -5.289183 0.203778 0.793961 16 1 0 -1.515214 1.430820 -0.894348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 C 2.499994 1.500609 0.000000 4 C 2.864541 2.527295 1.537079 0.000000 5 C 2.526588 2.863648 2.531272 1.534409 0.000000 6 C 1.500840 2.499748 2.989943 2.530459 1.537127 7 H 3.302161 2.148442 1.108255 2.176436 3.478484 8 H 2.121283 1.088563 2.193801 3.492828 3.944269 9 H 1.088456 2.121403 3.496850 3.945390 3.491606 10 H 3.154641 2.923461 2.174174 1.107186 2.172414 11 H 3.915777 3.464066 2.178825 1.104884 2.178657 12 H 3.464429 3.915758 3.492261 2.178744 1.105003 13 H 2.919500 3.151031 2.789956 2.172631 1.106854 14 H 2.133355 3.116058 3.582561 2.920863 2.179862 15 H 2.148744 3.303882 3.908138 3.478819 2.176888 16 H 3.118784 2.132683 1.110281 2.180236 2.925687 6 7 8 9 10 6 C 0.000000 7 H 3.904711 0.000000 8 H 3.496724 2.451811 0.000000 9 H 2.194136 4.202929 2.479722 0.000000 10 H 2.788454 2.418371 3.821793 4.146096 0.000000 11 H 3.491582 2.589292 4.341929 5.003210 1.770705 12 H 2.179037 4.323355 5.003204 4.342081 2.512828 13 H 2.174179 3.839610 4.141182 3.816030 3.087520 14 H 1.110165 4.301440 4.052910 2.615841 2.745758 15 H 1.108208 4.898281 4.204412 2.450303 3.837558 16 H 3.588121 1.771165 2.611828 4.054694 3.076224 11 12 13 14 15 11 H 0.000000 12 H 2.499879 0.000000 13 H 2.513297 1.770540 0.000000 14 H 3.887644 2.428011 3.076526 0.000000 15 H 4.323947 2.587505 2.421155 1.771093 0.000000 16 H 2.426256 3.891676 2.752674 4.378776 4.312640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667052 -1.307508 -0.043317 2 6 0 -0.666994 -1.307225 0.044705 3 6 0 -1.490846 -0.054814 0.112238 4 6 0 -0.701400 1.194957 -0.309021 5 6 0 0.702008 1.193819 0.311346 6 6 0 1.490406 -0.054755 -0.115562 7 1 0 -2.391343 -0.159373 -0.525259 8 1 0 -1.236847 -2.233722 0.087595 9 1 0 1.237010 -2.233965 -0.082841 10 1 0 -0.619334 1.226606 -1.412708 11 1 0 -1.249468 2.107056 -0.011589 12 1 0 1.250248 2.106948 0.016965 13 1 0 0.620663 1.221333 1.414864 14 1 0 1.857455 0.069562 -1.155892 15 1 0 2.394968 -0.159256 0.516080 16 1 0 -1.864705 0.067970 1.150448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7096878 4.5409571 2.5431079 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4299533592 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000585 -0.000083 0.003895 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618289485561E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9997 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 0.000042309 0.000079597 0.000052169 2 6 -0.000082311 -0.000119489 0.000037573 3 6 0.000164321 -0.000045316 0.000063629 4 6 0.000100887 -0.000002103 0.000091565 5 6 -0.000086283 -0.000012793 0.000103539 6 6 -0.000146656 0.000072820 -0.000209891 7 1 -0.000085832 0.000083644 -0.000037445 8 1 -0.000015353 0.000008961 -0.000014039 9 1 0.000006524 -0.000024750 0.000003627 10 1 -0.000013652 0.000008997 -0.000071065 11 1 0.000037552 -0.000032548 0.000058062 12 1 -0.000017050 0.000016273 -0.000094597 13 1 -0.000007196 0.000007775 -0.000082344 14 1 0.000022717 -0.000117517 0.000073306 15 1 0.000105838 0.000019979 0.000086278 16 1 -0.000025814 0.000056469 -0.000060367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209891 RMS 0.000074291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124718 RMS 0.000037266 Search for a local minimum. Step number 10 out of a maximum of 99 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= -7.42D-06 DEPred=-5.38D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 4.0363D+00 2.2000D-01 Trust test= 1.38D+00 RLast= 7.33D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00554 0.01047 0.01409 0.01805 Eigenvalues --- 0.02823 0.03625 0.04183 0.04355 0.05036 Eigenvalues --- 0.05364 0.05793 0.06020 0.07461 0.08177 Eigenvalues --- 0.08428 0.09394 0.09535 0.09731 0.11697 Eigenvalues --- 0.12239 0.15944 0.16221 0.18495 0.18711 Eigenvalues --- 0.22117 0.26577 0.28940 0.29956 0.30156 Eigenvalues --- 0.30862 0.31120 0.31375 0.31392 0.31423 Eigenvalues --- 0.31457 0.31497 0.31682 0.32078 0.34017 Eigenvalues --- 0.40624 0.66924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.57566753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54000 -0.57134 -0.15632 0.23258 -0.04492 Iteration 1 RMS(Cart)= 0.00275780 RMS(Int)= 0.00001174 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 -0.00005 -0.00009 0.00016 0.00007 2.52653 R2 2.83618 -0.00006 0.00000 -0.00018 -0.00018 2.83599 R3 2.05688 0.00002 0.00017 -0.00008 0.00009 2.05697 R4 2.83574 0.00009 -0.00018 0.00063 0.00045 2.83619 R5 2.05709 0.00000 -0.00016 0.00009 -0.00007 2.05702 R6 2.90466 0.00002 0.00004 -0.00006 -0.00001 2.90464 R7 2.09430 -0.00011 -0.00073 0.00005 -0.00068 2.09361 R8 2.09813 0.00008 0.00068 -0.00012 0.00056 2.09869 R9 2.89961 0.00012 0.00029 0.00004 0.00033 2.89994 R10 2.09228 -0.00007 -0.00033 0.00000 -0.00033 2.09195 R11 2.08793 -0.00001 0.00005 -0.00013 -0.00009 2.08784 R12 2.90475 0.00000 -0.00001 -0.00003 -0.00004 2.90471 R13 2.08815 -0.00006 -0.00009 -0.00017 -0.00026 2.08790 R14 2.09165 0.00007 0.00005 0.00014 0.00019 2.09184 R15 2.09791 0.00012 0.00070 -0.00006 0.00064 2.09855 R16 2.09421 -0.00012 -0.00049 -0.00011 -0.00060 2.09361 A1 2.15364 0.00004 0.00004 0.00007 0.00013 2.15377 A2 2.12360 -0.00003 -0.00003 -0.00002 -0.00007 2.12353 A3 2.00585 -0.00001 -0.00001 -0.00005 -0.00008 2.00577 A4 2.15431 0.00001 -0.00021 -0.00021 -0.00039 2.15392 A5 2.12324 -0.00001 0.00027 -0.00009 0.00017 2.12341 A6 2.00553 0.00000 -0.00005 0.00028 0.00021 2.00575 A7 1.96524 -0.00003 -0.00047 -0.00051 -0.00094 1.96429 A8 1.91927 0.00003 0.00072 0.00045 0.00115 1.92042 A9 1.89573 0.00001 -0.00061 0.00027 -0.00036 1.89537 A10 1.91387 -0.00001 0.00057 0.00001 0.00057 1.91443 A11 1.91697 0.00000 -0.00007 -0.00020 -0.00027 1.91670 A12 1.84909 -0.00001 -0.00012 0.00001 -0.00011 1.84899 A13 1.93729 -0.00004 -0.00103 -0.00040 -0.00139 1.93590 A14 1.91188 0.00000 0.00040 -0.00025 0.00014 1.91202 A15 1.92055 0.00001 0.00020 0.00029 0.00047 1.92102 A16 1.91267 0.00002 0.00023 0.00008 0.00030 1.91297 A17 1.92353 0.00002 0.00043 0.00027 0.00069 1.92422 A18 1.85617 -0.00002 -0.00019 0.00004 -0.00015 1.85602 A19 1.93631 0.00001 -0.00020 -0.00024 -0.00041 1.93590 A20 1.92353 0.00001 0.00060 0.00009 0.00068 1.92421 A21 1.91330 0.00000 -0.00044 0.00013 -0.00031 1.91299 A22 1.92066 -0.00001 -0.00004 0.00033 0.00027 1.92094 A23 1.91217 -0.00001 0.00009 -0.00024 -0.00015 1.91202 A24 1.85618 -0.00001 -0.00002 -0.00006 -0.00008 1.85610 A25 1.96412 -0.00001 0.00007 -0.00003 0.00006 1.96418 A26 1.89648 -0.00004 -0.00144 0.00028 -0.00117 1.89531 A27 1.91946 0.00004 0.00132 -0.00032 0.00098 1.92044 A28 1.91652 0.00004 0.00051 -0.00019 0.00032 1.91684 A29 1.91447 -0.00002 -0.00031 0.00024 -0.00008 1.91439 A30 1.84918 -0.00001 -0.00016 0.00002 -0.00013 1.84906 D1 -0.02477 0.00001 -0.00040 -0.00064 -0.00102 -0.02579 D2 3.13302 0.00003 -0.00078 0.00033 -0.00044 3.13258 D3 3.13316 -0.00001 0.00046 -0.00061 -0.00014 3.13303 D4 0.00776 0.00002 0.00008 0.00037 0.00045 0.00821 D5 0.27963 -0.00001 -0.00161 -0.00019 -0.00181 0.27782 D6 -1.84669 -0.00003 -0.00129 -0.00013 -0.00143 -1.84812 D7 2.41968 -0.00002 -0.00103 -0.00014 -0.00116 2.41852 D8 -2.87729 0.00000 -0.00243 -0.00022 -0.00264 -2.87993 D9 1.27957 -0.00002 -0.00211 -0.00016 -0.00227 1.27731 D10 -0.73725 -0.00001 -0.00184 -0.00017 -0.00199 -0.73924 D11 0.27217 0.00002 0.00304 0.00173 0.00478 0.27695 D12 2.41208 0.00002 0.00396 0.00172 0.00569 2.41777 D13 -1.85492 0.00003 0.00386 0.00213 0.00599 -1.84893 D14 -2.88462 0.00000 0.00341 0.00081 0.00423 -2.88039 D15 -0.74471 0.00000 0.00433 0.00080 0.00514 -0.73957 D16 1.27148 0.00001 0.00423 0.00121 0.00544 1.27692 D17 -0.76414 -0.00001 -0.00338 -0.00196 -0.00534 -0.76948 D18 1.35035 0.00000 -0.00349 -0.00228 -0.00577 1.34457 D19 -2.89813 -0.00002 -0.00337 -0.00222 -0.00560 -2.90373 D20 -2.90708 -0.00003 -0.00438 -0.00220 -0.00658 -2.91366 D21 -0.79259 -0.00002 -0.00449 -0.00252 -0.00701 -0.79960 D22 1.24211 -0.00004 -0.00437 -0.00246 -0.00684 1.23527 D23 1.35087 -0.00001 -0.00452 -0.00210 -0.00662 1.34425 D24 -2.81783 0.00000 -0.00464 -0.00242 -0.00705 -2.82488 D25 -0.78312 -0.00002 -0.00452 -0.00236 -0.00688 -0.79000 D26 1.02986 0.00001 0.00154 0.00135 0.00290 1.03276 D27 -3.12160 0.00002 0.00177 0.00166 0.00343 -3.11816 D28 -1.08431 0.00002 0.00184 0.00171 0.00355 -1.08076 D29 -1.08417 0.00002 0.00156 0.00187 0.00343 -1.08074 D30 1.04757 0.00002 0.00178 0.00218 0.00396 1.05153 D31 3.08485 0.00002 0.00185 0.00224 0.00408 3.08894 D32 -3.12107 0.00002 0.00140 0.00162 0.00303 -3.11804 D33 -0.98934 0.00002 0.00162 0.00194 0.00356 -0.98577 D34 1.04795 0.00002 0.00169 0.00199 0.00368 1.05163 D35 -0.77103 0.00000 0.00084 -0.00016 0.00067 -0.77036 D36 1.34388 -0.00003 -0.00061 0.00004 -0.00056 1.34332 D37 -2.91388 -0.00003 -0.00067 0.00010 -0.00058 -2.91445 D38 -2.90443 -0.00001 0.00024 -0.00034 -0.00010 -2.90454 D39 -0.78952 -0.00004 -0.00120 -0.00013 -0.00133 -0.79086 D40 1.23591 -0.00004 -0.00127 -0.00008 -0.00135 1.23456 D41 1.34380 0.00000 0.00023 -0.00031 -0.00008 1.34372 D42 -2.82447 -0.00003 -0.00121 -0.00011 -0.00131 -2.82578 D43 -0.79904 -0.00002 -0.00127 -0.00005 -0.00132 -0.80037 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011265 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-1.015162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522665 -0.763712 0.044866 2 6 0 -2.304677 -0.497809 -0.438172 3 6 0 -1.507543 0.712881 -0.049143 4 6 0 -2.046863 1.390527 1.220707 5 6 0 -3.577433 1.493298 1.179028 6 6 0 -4.217773 0.101426 1.055110 7 1 0 -0.444840 0.436377 0.097944 8 1 0 -1.823274 -1.149889 -1.164765 9 1 0 -4.079280 -1.646992 -0.263085 10 1 0 -1.737711 0.809204 2.110631 11 1 0 -1.599158 2.394205 1.334101 12 1 0 -3.951268 2.003162 2.085128 13 1 0 -3.884368 2.120089 0.319803 14 1 0 -4.193319 -0.413366 2.038783 15 1 0 -5.289081 0.205495 0.792650 16 1 0 -1.521175 1.432642 -0.894802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336983 0.000000 3 C 2.499977 1.500846 0.000000 4 C 2.863798 2.526690 1.537072 0.000000 5 C 2.526543 2.863521 2.530197 1.534582 0.000000 6 C 1.500744 2.499782 2.989749 2.530228 1.537108 7 H 3.303943 2.149214 1.107893 2.176575 3.478357 8 H 2.121384 1.088528 2.194131 3.492017 3.944221 9 H 1.088502 2.121436 3.496942 3.944475 3.491843 10 H 3.150795 2.919954 2.174139 1.107013 2.172658 11 H 3.915921 3.464456 2.179129 1.104837 2.179277 12 H 3.464385 3.915758 3.491666 2.179290 1.104867 13 H 2.919371 3.150133 2.786692 2.172628 1.106952 14 H 2.132656 3.115992 3.583470 2.920711 2.180336 15 H 2.149133 3.303972 3.907185 3.478435 2.176572 16 H 3.116554 2.132846 1.110577 2.180252 2.921069 6 7 8 9 10 6 C 0.000000 7 H 3.906838 0.000000 8 H 3.496750 2.451684 0.000000 9 H 2.194034 4.204750 2.479859 0.000000 10 H 2.786715 2.421039 3.817537 4.141301 0.000000 11 H 3.491677 2.587204 4.342252 5.003326 1.770430 12 H 2.179119 4.324206 5.003188 4.342132 2.515158 13 H 2.174128 3.835944 4.140628 3.816890 3.087656 14 H 1.110505 4.305812 4.052443 2.614083 2.744057 15 H 1.107889 4.899245 4.204802 2.451511 3.835853 16 H 3.584122 1.771041 2.614118 4.053038 3.077043 11 12 13 14 15 11 H 0.000000 12 H 2.499875 0.000000 13 H 2.515178 1.770457 0.000000 14 H 3.886991 2.429063 3.077131 0.000000 15 H 4.324251 2.586861 2.421254 1.771026 0.000000 16 H 2.428722 3.887265 2.744545 4.376530 4.307029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668426 -1.306590 -0.043727 2 6 0 -0.665679 -1.307881 0.043945 3 6 0 -1.490493 -0.055954 0.113953 4 6 0 -0.702544 1.193468 -0.311098 5 6 0 0.700137 1.194678 0.311339 6 6 0 1.490527 -0.053036 -0.114327 7 1 0 -2.393818 -0.160750 -0.518857 8 1 0 -1.234682 -2.234933 0.085231 9 1 0 1.239328 -2.232445 -0.084977 10 1 0 -0.619254 1.221261 -1.414624 11 1 0 -1.251873 2.106065 -0.017720 12 1 0 1.247742 2.108451 0.018290 13 1 0 0.616821 1.221791 1.414818 14 1 0 1.858473 0.070965 -1.154741 15 1 0 2.394468 -0.155890 0.517915 16 1 0 -1.859452 0.067382 1.154163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7103811 4.5412747 2.5439954 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4362813632 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000012 -0.000545 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618474464085E-02 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 0.9997 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 0.000076959 0.000015599 -0.000038011 2 6 -0.000015962 -0.000011075 0.000042898 3 6 -0.000015181 0.000002765 -0.000081648 4 6 0.000000493 0.000030654 0.000025192 5 6 -0.000005124 0.000013706 0.000070483 6 6 -0.000020603 -0.000007851 0.000025639 7 1 0.000000921 -0.000001987 -0.000007838 8 1 -0.000011648 0.000011504 -0.000001702 9 1 0.000009336 -0.000003391 -0.000010743 10 1 0.000001541 -0.000024085 -0.000002472 11 1 0.000000076 -0.000024149 0.000027176 12 1 0.000004990 0.000015453 -0.000045270 13 1 -0.000012708 0.000004367 -0.000040018 14 1 -0.000002299 0.000010011 0.000005875 15 1 -0.000009439 -0.000005139 0.000007151 16 1 -0.000001351 -0.000026384 0.000023289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081648 RMS 0.000026115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065091 RMS 0.000014891 Search for a local minimum. Step number 11 out of a maximum of 99 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 11 DE= -1.85D-06 DEPred=-1.02D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 4.0363D+00 7.9053D-02 Trust test= 1.82D+00 RLast= 2.64D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00358 0.00922 0.01399 0.01813 Eigenvalues --- 0.02927 0.03605 0.04179 0.04360 0.05038 Eigenvalues --- 0.05363 0.05797 0.05994 0.07530 0.08171 Eigenvalues --- 0.08432 0.09428 0.09524 0.09718 0.11803 Eigenvalues --- 0.12225 0.15966 0.16243 0.18477 0.18704 Eigenvalues --- 0.22096 0.27003 0.28711 0.29887 0.30502 Eigenvalues --- 0.30815 0.31132 0.31375 0.31404 0.31423 Eigenvalues --- 0.31448 0.31499 0.31877 0.32267 0.34131 Eigenvalues --- 0.40489 0.66962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.54882262D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39744 -0.42261 -0.03403 0.08575 -0.02656 Iteration 1 RMS(Cart)= 0.00111671 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 -0.00007 0.00005 -0.00010 -0.00005 2.52648 R2 2.83599 0.00004 0.00000 0.00024 0.00024 2.83624 R3 2.05697 0.00000 0.00004 -0.00003 0.00002 2.05699 R4 2.83619 -0.00004 0.00020 -0.00031 -0.00011 2.83608 R5 2.05702 -0.00001 0.00005 -0.00010 -0.00005 2.05697 R6 2.90464 0.00004 0.00005 0.00011 0.00016 2.90481 R7 2.09361 0.00000 -0.00018 0.00005 -0.00014 2.09348 R8 2.09869 -0.00003 0.00011 -0.00014 -0.00004 2.09865 R9 2.89994 0.00002 0.00000 0.00011 0.00010 2.90004 R10 2.09195 0.00001 -0.00014 0.00012 -0.00002 2.09193 R11 2.08784 -0.00002 -0.00006 -0.00005 -0.00010 2.08774 R12 2.90471 0.00001 -0.00004 0.00011 0.00006 2.90477 R13 2.08790 -0.00003 -0.00019 -0.00001 -0.00020 2.08770 R14 2.09184 0.00004 0.00014 0.00004 0.00019 2.09202 R15 2.09855 0.00000 0.00022 -0.00009 0.00013 2.09868 R16 2.09361 0.00001 -0.00025 0.00015 -0.00011 2.09350 A1 2.15377 0.00002 -0.00002 0.00009 0.00006 2.15383 A2 2.12353 -0.00003 -0.00008 -0.00009 -0.00016 2.12337 A3 2.00577 0.00000 0.00010 0.00000 0.00010 2.00587 A4 2.15392 0.00001 -0.00004 -0.00004 -0.00008 2.15384 A5 2.12341 -0.00001 -0.00001 0.00004 0.00003 2.12343 A6 2.00575 0.00000 0.00005 0.00000 0.00005 2.00579 A7 1.96429 0.00000 -0.00029 -0.00013 -0.00042 1.96387 A8 1.92042 -0.00001 0.00021 -0.00008 0.00013 1.92055 A9 1.89537 0.00001 0.00003 -0.00003 0.00000 1.89537 A10 1.91443 0.00001 0.00012 0.00010 0.00022 1.91465 A11 1.91670 0.00000 -0.00004 0.00013 0.00009 1.91679 A12 1.84899 0.00000 -0.00002 0.00002 0.00000 1.84899 A13 1.93590 -0.00001 -0.00046 -0.00014 -0.00060 1.93530 A14 1.91202 0.00000 0.00004 -0.00012 -0.00007 1.91194 A15 1.92102 0.00000 0.00023 0.00012 0.00035 1.92137 A16 1.91297 0.00001 0.00010 -0.00001 0.00009 1.91306 A17 1.92422 0.00000 0.00016 0.00016 0.00032 1.92454 A18 1.85602 0.00000 -0.00005 -0.00001 -0.00006 1.85596 A19 1.93590 -0.00002 -0.00024 -0.00029 -0.00054 1.93536 A20 1.92421 0.00001 0.00028 0.00011 0.00039 1.92460 A21 1.91299 0.00001 -0.00016 0.00011 -0.00005 1.91294 A22 1.92094 0.00001 0.00028 0.00015 0.00043 1.92137 A23 1.91202 0.00000 -0.00014 -0.00002 -0.00016 1.91186 A24 1.85610 -0.00001 -0.00002 -0.00005 -0.00006 1.85604 A25 1.96418 -0.00002 -0.00023 -0.00010 -0.00033 1.96385 A26 1.89531 0.00002 -0.00027 0.00025 -0.00002 1.89529 A27 1.92044 0.00000 0.00041 -0.00012 0.00030 1.92073 A28 1.91684 0.00000 0.00013 -0.00014 -0.00001 1.91683 A29 1.91439 0.00001 -0.00001 0.00016 0.00015 1.91454 A30 1.84906 -0.00001 -0.00002 -0.00005 -0.00007 1.84899 D1 -0.02579 0.00000 -0.00004 0.00006 0.00003 -0.02577 D2 3.13258 0.00001 0.00031 -0.00004 0.00027 3.13286 D3 3.13303 0.00000 0.00006 -0.00013 -0.00008 3.13295 D4 0.00821 0.00001 0.00040 -0.00023 0.00017 0.00839 D5 0.27782 0.00000 0.00015 -0.00021 -0.00007 0.27776 D6 -1.84812 0.00000 0.00032 -0.00014 0.00018 -1.84794 D7 2.41852 0.00000 0.00027 -0.00016 0.00011 2.41863 D8 -2.87993 0.00000 0.00006 -0.00003 0.00003 -2.87990 D9 1.27731 0.00001 0.00023 0.00004 0.00027 1.27758 D10 -0.73924 0.00000 0.00018 0.00002 0.00021 -0.73903 D11 0.27695 0.00000 0.00055 0.00045 0.00100 0.27795 D12 2.41777 0.00000 0.00065 0.00043 0.00108 2.41885 D13 -1.84893 0.00000 0.00076 0.00040 0.00115 -1.84777 D14 -2.88039 0.00000 0.00022 0.00054 0.00077 -2.87962 D15 -0.73957 0.00000 0.00033 0.00052 0.00085 -0.73872 D16 1.27692 -0.00001 0.00043 0.00049 0.00092 1.27784 D17 -0.76948 -0.00001 -0.00110 -0.00083 -0.00193 -0.77141 D18 1.34457 -0.00001 -0.00123 -0.00102 -0.00225 1.34232 D19 -2.90373 -0.00001 -0.00114 -0.00103 -0.00216 -2.90590 D20 -2.91366 0.00000 -0.00125 -0.00071 -0.00196 -2.91562 D21 -0.79960 0.00000 -0.00139 -0.00090 -0.00229 -0.80189 D22 1.23527 0.00000 -0.00129 -0.00090 -0.00220 1.23308 D23 1.34425 -0.00001 -0.00127 -0.00087 -0.00214 1.34211 D24 -2.82488 0.00000 -0.00141 -0.00106 -0.00247 -2.82735 D25 -0.79000 -0.00001 -0.00131 -0.00106 -0.00238 -0.79238 D26 1.03276 0.00001 0.00135 0.00062 0.00197 1.03473 D27 -3.11816 0.00002 0.00174 0.00069 0.00242 -3.11574 D28 -1.08076 0.00001 0.00179 0.00076 0.00255 -1.07821 D29 -1.08074 0.00001 0.00153 0.00086 0.00239 -1.07835 D30 1.05153 0.00002 0.00191 0.00093 0.00284 1.05438 D31 3.08894 0.00001 0.00196 0.00100 0.00297 3.09190 D32 -3.11804 0.00001 0.00144 0.00079 0.00223 -3.11582 D33 -0.98577 0.00002 0.00182 0.00086 0.00268 -0.98310 D34 1.05163 0.00001 0.00187 0.00093 0.00280 1.05443 D35 -0.77036 0.00000 -0.00082 -0.00006 -0.00089 -0.77125 D36 1.34332 0.00000 -0.00123 0.00009 -0.00114 1.34218 D37 -2.91445 0.00000 -0.00118 0.00004 -0.00115 -2.91560 D38 -2.90454 -0.00001 -0.00121 -0.00011 -0.00132 -2.90585 D39 -0.79086 0.00000 -0.00162 0.00004 -0.00157 -0.79243 D40 1.23456 -0.00001 -0.00157 -0.00001 -0.00158 1.23298 D41 1.34372 0.00000 -0.00127 -0.00013 -0.00140 1.34233 D42 -2.82578 0.00000 -0.00168 0.00002 -0.00165 -2.82744 D43 -0.80037 0.00000 -0.00163 -0.00002 -0.00166 -0.80203 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004311 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-2.496721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522414 -0.763707 0.045225 2 6 0 -2.304566 -0.497675 -0.438019 3 6 0 -1.507779 0.713299 -0.049375 4 6 0 -2.046848 1.389899 1.221242 5 6 0 -3.577383 1.493560 1.178540 6 6 0 -4.217751 0.101601 1.055355 7 1 0 -0.444819 0.437503 0.096642 8 1 0 -1.823179 -1.149701 -1.164629 9 1 0 -4.078765 -1.647220 -0.262566 10 1 0 -1.738606 0.807025 2.110457 11 1 0 -1.598391 2.392980 1.336382 12 1 0 -3.951807 2.004706 2.083548 13 1 0 -3.883413 2.119412 0.318181 14 1 0 -4.192903 -0.412867 2.039266 15 1 0 -5.289125 0.205382 0.793284 16 1 0 -1.522680 1.433340 -0.894749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336956 0.000000 3 C 2.499850 1.500791 0.000000 4 C 2.863273 2.526361 1.537157 0.000000 5 C 2.526396 2.863275 2.529791 1.534636 0.000000 6 C 1.500871 2.499915 2.989741 2.529832 1.537139 7 H 3.304110 2.149204 1.107821 2.176759 3.478321 8 H 2.121353 1.088500 2.194092 3.491701 3.943920 9 H 1.088511 2.121325 3.496780 3.943915 3.491800 10 H 3.148707 2.918439 2.174153 1.107004 2.172763 11 H 3.915817 3.464545 2.179418 1.104782 2.179514 12 H 3.464570 3.915816 3.491470 2.179548 1.104763 13 H 2.918424 3.148609 2.784939 2.172712 1.107051 14 H 2.132802 3.116079 3.583373 2.919706 2.180408 15 H 2.149417 3.304238 3.907254 3.478303 2.176668 16 H 3.116008 2.132784 1.110557 2.180380 2.919582 6 7 8 9 10 6 C 0.000000 7 H 3.907298 0.000000 8 H 3.496864 2.451510 0.000000 9 H 2.194221 4.204838 2.479700 0.000000 10 H 2.785143 2.421959 3.816035 4.138949 0.000000 11 H 3.491482 2.586808 4.342370 5.003210 1.770341 12 H 2.179384 4.324683 5.003198 4.342456 2.516629 13 H 2.174113 3.834296 4.138887 3.816142 3.087848 14 H 1.110574 4.306397 4.052587 2.614399 2.741675 15 H 1.107833 4.899642 4.205051 2.451922 3.834462 16 H 3.583273 1.770969 2.614429 4.052540 3.077362 11 12 13 14 15 11 H 0.000000 12 H 2.499516 0.000000 13 H 2.516525 1.770410 0.000000 14 H 3.885656 2.429969 3.077394 0.000000 15 H 4.324588 2.586651 2.421830 1.770989 0.000000 16 H 2.429935 3.885533 2.741341 4.375730 4.306210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666740 -1.307251 -0.043931 2 6 0 -0.667327 -1.306943 0.043915 3 6 0 -1.490479 -0.054014 0.114362 4 6 0 -0.700818 1.194007 -0.311935 5 6 0 0.701319 1.193728 0.311860 6 6 0 1.490507 -0.054624 -0.114280 7 1 0 -2.394572 -0.157755 -0.517398 8 1 0 -1.237448 -2.233272 0.085255 9 1 0 1.236370 -2.233888 -0.085429 10 1 0 -0.616526 1.219922 -1.415420 11 1 0 -1.249131 2.107792 -0.020572 12 1 0 1.250047 2.107254 0.020535 13 1 0 0.616905 1.219627 1.415384 14 1 0 1.858333 0.069295 -1.154819 15 1 0 2.394505 -0.158557 0.517605 16 1 0 -1.858138 0.070163 1.154912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109386 4.5413556 2.5445823 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4402385739 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000037 0.000603 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618505175842E-02 A.U. after 8 cycles NFock= 7 Conv=0.78D-08 -V/T= 0.9997 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 -0.000023744 0.000019168 0.000004068 2 6 -0.000010892 -0.000018361 0.000010115 3 6 -0.000013957 0.000049836 -0.000028536 4 6 -0.000009378 0.000025194 -0.000012889 5 6 0.000013840 0.000003559 0.000002009 6 6 0.000037637 -0.000045716 0.000035251 7 1 0.000024147 -0.000003859 0.000008742 8 1 -0.000002708 -0.000005275 -0.000005115 9 1 -0.000003194 0.000005005 0.000004278 10 1 0.000002500 -0.000016986 0.000007074 11 1 -0.000004650 -0.000014877 0.000003011 12 1 0.000005324 0.000002354 -0.000011023 13 1 -0.000003645 -0.000003684 0.000001009 14 1 -0.000004479 0.000024392 -0.000026123 15 1 -0.000011307 -0.000009850 -0.000015549 16 1 0.000004509 -0.000010901 0.000023678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049836 RMS 0.000017606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035342 RMS 0.000008843 Search for a local minimum. Step number 12 out of a maximum of 99 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 11 12 DE= -3.07D-07 DEPred=-2.50D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.13D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00305 0.00833 0.01404 0.01810 Eigenvalues --- 0.02923 0.03608 0.04186 0.04378 0.05046 Eigenvalues --- 0.05360 0.05797 0.05985 0.07490 0.08166 Eigenvalues --- 0.08444 0.09485 0.09583 0.09745 0.11828 Eigenvalues --- 0.12242 0.16006 0.16213 0.18459 0.18723 Eigenvalues --- 0.22111 0.27750 0.28854 0.30170 0.30700 Eigenvalues --- 0.30910 0.31149 0.31370 0.31380 0.31451 Eigenvalues --- 0.31474 0.31721 0.31873 0.32733 0.34582 Eigenvalues --- 0.40576 0.66875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.47672678D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10724 -0.04949 -0.11660 0.07094 -0.01208 Iteration 1 RMS(Cart)= 0.00027410 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52648 0.00000 -0.00001 0.00002 0.00001 2.52649 R2 2.83624 -0.00004 -0.00002 -0.00007 -0.00009 2.83614 R3 2.05699 0.00000 -0.00001 0.00001 0.00000 2.05699 R4 2.83608 0.00003 0.00002 0.00010 0.00012 2.83620 R5 2.05697 0.00001 0.00000 0.00002 0.00002 2.05699 R6 2.90481 -0.00001 0.00001 -0.00002 -0.00001 2.90480 R7 2.09348 0.00003 0.00001 0.00006 0.00007 2.09355 R8 2.09865 -0.00003 -0.00005 -0.00004 -0.00009 2.09856 R9 2.90004 -0.00001 0.00008 -0.00013 -0.00005 2.89999 R10 2.09193 0.00002 0.00000 0.00005 0.00005 2.09198 R11 2.08774 -0.00002 -0.00001 -0.00006 -0.00006 2.08767 R12 2.90477 0.00001 0.00002 -0.00001 0.00001 2.90478 R13 2.08770 -0.00001 -0.00004 -0.00003 -0.00006 2.08764 R14 2.09202 0.00000 0.00006 -0.00004 0.00002 2.09204 R15 2.09868 -0.00003 0.00000 -0.00009 -0.00010 2.09858 R16 2.09350 0.00001 -0.00002 0.00005 0.00003 2.09353 A1 2.15383 0.00000 0.00001 0.00000 0.00001 2.15384 A2 2.12337 0.00001 -0.00003 0.00005 0.00002 2.12339 A3 2.00587 -0.00001 0.00002 -0.00005 -0.00003 2.00584 A4 2.15384 0.00000 0.00004 -0.00003 0.00000 2.15384 A5 2.12343 -0.00001 -0.00004 0.00000 -0.00003 2.12340 A6 2.00579 0.00001 0.00000 0.00003 0.00003 2.00583 A7 1.96387 -0.00001 -0.00005 -0.00009 -0.00014 1.96374 A8 1.92055 0.00000 -0.00002 0.00003 0.00001 1.92056 A9 1.89537 0.00001 0.00006 0.00008 0.00014 1.89552 A10 1.91465 0.00000 0.00000 -0.00004 -0.00004 1.91461 A11 1.91679 0.00000 0.00001 0.00001 0.00002 1.91681 A12 1.84899 0.00000 0.00001 0.00001 0.00001 1.84900 A13 1.93530 0.00000 -0.00007 -0.00004 -0.00011 1.93519 A14 1.91194 0.00000 -0.00007 0.00000 -0.00007 1.91187 A15 1.92137 0.00000 0.00004 0.00006 0.00010 1.92147 A16 1.91306 0.00000 0.00004 -0.00006 -0.00002 1.91304 A17 1.92454 0.00000 0.00007 0.00002 0.00009 1.92462 A18 1.85596 0.00000 -0.00001 0.00004 0.00003 1.85599 A19 1.93536 0.00000 -0.00008 -0.00005 -0.00013 1.93523 A20 1.92460 0.00000 0.00008 -0.00003 0.00004 1.92465 A21 1.91294 0.00000 0.00002 0.00001 0.00003 1.91298 A22 1.92137 0.00000 0.00008 0.00003 0.00011 1.92148 A23 1.91186 0.00000 -0.00007 0.00004 -0.00003 1.91183 A24 1.85604 0.00000 -0.00003 0.00000 -0.00002 1.85601 A25 1.96385 0.00000 -0.00010 -0.00002 -0.00012 1.96374 A26 1.89529 0.00001 0.00004 0.00012 0.00016 1.89545 A27 1.92073 -0.00001 0.00000 -0.00014 -0.00014 1.92060 A28 1.91683 -0.00001 0.00001 0.00001 0.00002 1.91686 A29 1.91454 0.00001 0.00005 0.00001 0.00006 1.91460 A30 1.84899 0.00000 0.00000 0.00002 0.00002 1.84900 D1 -0.02577 0.00000 0.00010 -0.00005 0.00005 -0.02572 D2 3.13286 0.00000 0.00022 -0.00010 0.00012 3.13298 D3 3.13295 0.00000 0.00005 -0.00002 0.00002 3.13297 D4 0.00839 0.00000 0.00017 -0.00007 0.00010 0.00849 D5 0.27776 0.00000 0.00015 0.00002 0.00018 0.27794 D6 -1.84794 0.00000 0.00017 -0.00006 0.00011 -1.84783 D7 2.41863 0.00000 0.00015 -0.00008 0.00007 2.41871 D8 -2.87990 0.00000 0.00020 0.00000 0.00020 -2.87971 D9 1.27758 0.00000 0.00022 -0.00009 0.00013 1.27771 D10 -0.73903 0.00000 0.00020 -0.00010 0.00010 -0.73894 D11 0.27795 0.00000 -0.00015 0.00014 -0.00001 0.27794 D12 2.41885 0.00000 -0.00021 0.00006 -0.00015 2.41870 D13 -1.84777 0.00000 -0.00018 0.00013 -0.00005 -1.84782 D14 -2.87962 0.00000 -0.00027 0.00019 -0.00008 -2.87971 D15 -0.73872 -0.00001 -0.00033 0.00010 -0.00022 -0.73895 D16 1.27784 0.00000 -0.00030 0.00018 -0.00012 1.27772 D17 -0.77141 0.00000 -0.00002 -0.00024 -0.00026 -0.77167 D18 1.34232 0.00000 -0.00006 -0.00035 -0.00041 1.34191 D19 -2.90590 0.00000 -0.00009 -0.00027 -0.00036 -2.90626 D20 -2.91562 0.00000 0.00005 -0.00020 -0.00015 -2.91577 D21 -0.80189 0.00000 0.00001 -0.00031 -0.00030 -0.80219 D22 1.23308 0.00000 -0.00002 -0.00023 -0.00025 1.23283 D23 1.34211 0.00000 0.00003 -0.00019 -0.00016 1.34195 D24 -2.82735 0.00000 0.00000 -0.00030 -0.00030 -2.82765 D25 -0.79238 0.00000 -0.00003 -0.00022 -0.00026 -0.79263 D26 1.03473 0.00001 0.00028 0.00025 0.00053 1.03526 D27 -3.11574 0.00001 0.00039 0.00023 0.00062 -3.11512 D28 -1.07821 0.00000 0.00041 0.00022 0.00064 -1.07757 D29 -1.07835 0.00001 0.00038 0.00033 0.00071 -1.07763 D30 1.05438 0.00001 0.00049 0.00031 0.00080 1.05517 D31 3.09190 0.00000 0.00051 0.00030 0.00081 3.09271 D32 -3.11582 0.00000 0.00033 0.00031 0.00064 -3.11518 D33 -0.98310 0.00000 0.00044 0.00029 0.00073 -0.98237 D34 1.05443 0.00000 0.00046 0.00028 0.00074 1.05517 D35 -0.77125 -0.00001 -0.00032 -0.00013 -0.00044 -0.77169 D36 1.34218 0.00000 -0.00033 0.00003 -0.00030 1.34188 D37 -2.91560 0.00000 -0.00029 0.00006 -0.00023 -2.91583 D38 -2.90585 -0.00001 -0.00042 -0.00007 -0.00049 -2.90634 D39 -0.79243 0.00000 -0.00043 0.00008 -0.00035 -0.79278 D40 1.23298 0.00001 -0.00039 0.00011 -0.00028 1.23270 D41 1.34233 0.00000 -0.00039 -0.00011 -0.00051 1.34182 D42 -2.82744 0.00000 -0.00040 0.00004 -0.00036 -2.82780 D43 -0.80203 0.00001 -0.00036 0.00007 -0.00029 -0.80232 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.826322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5009 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1078 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1106 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R10 R(4,10) 1.107 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1048 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1071 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1106 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4055 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6603 -DE/DX = 0.0 ! ! A3 A(6,1,9) 114.9277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4061 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.6639 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.9235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5217 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.0394 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.5969 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.7015 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.8241 -DE/DX = 0.0 ! ! A12 A(7,3,16) 105.9393 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8846 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5464 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.0865 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.6102 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.2678 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.339 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8882 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.2716 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.6036 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.0861 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5418 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.343 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5206 -DE/DX = 0.0 ! ! A26 A(1,6,14) 108.5919 -DE/DX = 0.0 ! ! A27 A(1,6,15) 110.0499 -DE/DX = 0.0 ! ! A28 A(5,6,14) 109.8265 -DE/DX = 0.0 ! ! A29 A(5,6,15) 109.695 -DE/DX = 0.0 ! ! A30 A(14,6,15) 105.9391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4762 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4995 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.5048 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.4805 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.9144 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -105.8794 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 138.5773 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -165.0064 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 73.1998 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -42.3435 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 15.9255 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 138.59 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -105.8695 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -164.9903 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -42.3258 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 73.2147 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -44.1986 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 76.9093 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -166.4955 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -167.0529 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -45.945 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 70.6502 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 76.8971 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -161.995 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -45.3999 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 59.2856 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.5185 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -61.7768 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -61.7846 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 60.4113 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 177.1529 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -178.5231 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -56.3272 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 60.4145 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.1892 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 76.901 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -167.0515 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -166.4932 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -45.4029 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 70.6446 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 76.9096 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -162.0001 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -45.9526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522414 -0.763707 0.045225 2 6 0 -2.304566 -0.497675 -0.438019 3 6 0 -1.507779 0.713299 -0.049375 4 6 0 -2.046848 1.389899 1.221242 5 6 0 -3.577383 1.493560 1.178540 6 6 0 -4.217751 0.101601 1.055355 7 1 0 -0.444819 0.437503 0.096642 8 1 0 -1.823179 -1.149701 -1.164629 9 1 0 -4.078765 -1.647220 -0.262566 10 1 0 -1.738606 0.807025 2.110457 11 1 0 -1.598391 2.392980 1.336382 12 1 0 -3.951807 2.004706 2.083548 13 1 0 -3.883413 2.119412 0.318181 14 1 0 -4.192903 -0.412867 2.039266 15 1 0 -5.289125 0.205382 0.793284 16 1 0 -1.522680 1.433340 -0.894749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336956 0.000000 3 C 2.499850 1.500791 0.000000 4 C 2.863273 2.526361 1.537157 0.000000 5 C 2.526396 2.863275 2.529791 1.534636 0.000000 6 C 1.500871 2.499915 2.989741 2.529832 1.537139 7 H 3.304110 2.149204 1.107821 2.176759 3.478321 8 H 2.121353 1.088500 2.194092 3.491701 3.943920 9 H 1.088511 2.121325 3.496780 3.943915 3.491800 10 H 3.148707 2.918439 2.174153 1.107004 2.172763 11 H 3.915817 3.464545 2.179418 1.104782 2.179514 12 H 3.464570 3.915816 3.491470 2.179548 1.104763 13 H 2.918424 3.148609 2.784939 2.172712 1.107051 14 H 2.132802 3.116079 3.583373 2.919706 2.180408 15 H 2.149417 3.304238 3.907254 3.478303 2.176668 16 H 3.116008 2.132784 1.110557 2.180380 2.919582 6 7 8 9 10 6 C 0.000000 7 H 3.907298 0.000000 8 H 3.496864 2.451510 0.000000 9 H 2.194221 4.204838 2.479700 0.000000 10 H 2.785143 2.421959 3.816035 4.138949 0.000000 11 H 3.491482 2.586808 4.342370 5.003210 1.770341 12 H 2.179384 4.324683 5.003198 4.342456 2.516629 13 H 2.174113 3.834296 4.138887 3.816142 3.087848 14 H 1.110574 4.306397 4.052587 2.614399 2.741675 15 H 1.107833 4.899642 4.205051 2.451922 3.834462 16 H 3.583273 1.770969 2.614429 4.052540 3.077362 11 12 13 14 15 11 H 0.000000 12 H 2.499516 0.000000 13 H 2.516525 1.770410 0.000000 14 H 3.885656 2.429969 3.077394 0.000000 15 H 4.324588 2.586651 2.421830 1.770989 0.000000 16 H 2.429935 3.885533 2.741341 4.375730 4.306210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666740 -1.307251 -0.043931 2 6 0 -0.667327 -1.306943 0.043915 3 6 0 -1.490479 -0.054014 0.114362 4 6 0 -0.700818 1.194007 -0.311935 5 6 0 0.701319 1.193728 0.311860 6 6 0 1.490507 -0.054624 -0.114280 7 1 0 -2.394572 -0.157755 -0.517398 8 1 0 -1.237448 -2.233272 0.085255 9 1 0 1.236370 -2.233888 -0.085429 10 1 0 -0.616526 1.219922 -1.415420 11 1 0 -1.249131 2.107792 -0.020572 12 1 0 1.250047 2.107254 0.020535 13 1 0 0.616905 1.219627 1.415384 14 1 0 1.858333 0.069295 -1.154819 15 1 0 2.394505 -0.158557 0.517605 16 1 0 -1.858138 0.070163 1.154912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109386 4.5413556 2.5445823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07417 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64364 -0.61393 -0.55267 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156633 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245264 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256187 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.867467 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877962 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867564 0.000000 0.000000 0.000000 14 H 0.000000 0.860939 0.000000 0.000000 15 H 0.000000 0.000000 0.867466 0.000000 16 H 0.000000 0.000000 0.000000 0.860934 Mulliken charges: 1 1 C -0.156633 2 C -0.156655 3 C -0.256197 4 C -0.245251 5 C -0.245264 6 C -0.256187 7 H 0.132533 8 H 0.132028 9 H 0.132026 10 H 0.132431 11 H 0.122035 12 H 0.122038 13 H 0.132436 14 H 0.139061 15 H 0.132534 16 H 0.139066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024607 2 C -0.024627 3 C 0.015402 4 C 0.009215 5 C 0.009210 6 C 0.015408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3721 Z= 0.0000 Tot= 0.3721 N-N= 1.464402385739D+02 E-N=-2.509555136741D+02 KE=-2.116768263810D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|MMN115|14-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||exercise1 _product_opt_pm6_trial1||0,1|C,-3.5224140565,-0.7637066842,0.045224705 1|C,-2.3045658116,-0.4976747744,-0.4380193028|C,-1.5077786578,0.713299 4048,-0.0493749574|C,-2.0468477043,1.3898990138,1.2212422135|C,-3.5773 832562,1.4935601302,1.1785399208|C,-4.2177508457,0.1016005616,1.055355 4086|H,-0.4448188878,0.4375032858,0.0966420087|H,-1.8231793551,-1.1497 008103,-1.1646293682|H,-4.0787652833,-1.647219538,-0.2625662575|H,-1.7 386063758,0.8070254161,2.1104572826|H,-1.5983908743,2.3929804308,1.336 3819151|H,-3.9518072541,2.0047057262,2.08354755|H,-3.8834126526,2.1194 11609,0.3181813618|H,-4.1929032084,-0.4128672434,2.0392656463|H,-5.289 1247211,0.2053815748,0.7932844542|H,-1.5226796556,1.4333404572,-0.8947 485808||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=7.778e-0 09|RMSF=1.761e-005|Dipole=0.0059478,0.1213216,0.0817086|PG=C01 [X(C6H1 0)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:13:28 2017. 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.chk" -------------------------------- exercise1_product_opt_pm6_trial1 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5224140565,-0.7637066842,0.0452247051 C,0,-2.3045658116,-0.4976747744,-0.4380193028 C,0,-1.5077786578,0.7132994048,-0.0493749574 C,0,-2.0468477043,1.3898990138,1.2212422135 C,0,-3.5773832562,1.4935601302,1.1785399208 C,0,-4.2177508457,0.1016005616,1.0553554086 H,0,-0.4448188878,0.4375032858,0.0966420087 H,0,-1.8231793551,-1.1497008103,-1.1646293682 H,0,-4.0787652833,-1.647219538,-0.2625662575 H,0,-1.7386063758,0.8070254161,2.1104572826 H,0,-1.5983908743,2.3929804308,1.3363819151 H,0,-3.9518072541,2.0047057262,2.08354755 H,0,-3.8834126526,2.119411609,0.3181813618 H,0,-4.1929032084,-0.4128672434,2.0392656463 H,0,-5.2891247211,0.2053815748,0.7932844542 H,0,-1.5226796556,1.4333404572,-0.8947485808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5009 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1078 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1106 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5346 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5371 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1071 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1106 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1078 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4055 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.6603 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 114.9277 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.4061 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.6639 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.9235 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.5217 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 110.0394 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.5969 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.7015 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 109.8241 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 105.9393 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.8846 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5464 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 110.0865 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.6102 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.2678 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.339 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.8882 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.2716 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.6036 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 110.0861 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5418 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.343 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5206 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 108.5919 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 110.0499 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 109.8265 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 109.695 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 105.9391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4762 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4995 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.5048 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.4805 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 15.9144 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -105.8794 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 138.5773 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -165.0064 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 73.1998 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,15) -42.3435 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 15.9255 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 138.59 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -105.8695 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -164.9903 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -42.3258 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 73.2147 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -44.1986 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 76.9093 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -166.4955 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -167.0529 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -45.945 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 70.6502 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 76.8971 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -161.995 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -45.3999 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 59.2856 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -178.5185 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -61.7768 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -61.7846 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 60.4113 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 177.1529 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -178.5231 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) -56.3272 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 60.4145 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -44.1892 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) 76.901 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) -167.0515 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -166.4932 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -45.4029 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) 70.6446 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 76.9096 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -162.0001 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) -45.9526 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 -3.522414 -0.763707 0.045225 2 6 0 -2.304566 -0.497675 -0.438019 3 6 0 -1.507779 0.713299 -0.049375 4 6 0 -2.046848 1.389899 1.221242 5 6 0 -3.577383 1.493560 1.178540 6 6 0 -4.217751 0.101601 1.055355 7 1 0 -0.444819 0.437503 0.096642 8 1 0 -1.823179 -1.149701 -1.164629 9 1 0 -4.078765 -1.647220 -0.262566 10 1 0 -1.738606 0.807025 2.110457 11 1 0 -1.598391 2.392980 1.336382 12 1 0 -3.951807 2.004706 2.083548 13 1 0 -3.883413 2.119412 0.318181 14 1 0 -4.192903 -0.412867 2.039266 15 1 0 -5.289125 0.205382 0.793284 16 1 0 -1.522680 1.433340 -0.894749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336956 0.000000 3 C 2.499850 1.500791 0.000000 4 C 2.863273 2.526361 1.537157 0.000000 5 C 2.526396 2.863275 2.529791 1.534636 0.000000 6 C 1.500871 2.499915 2.989741 2.529832 1.537139 7 H 3.304110 2.149204 1.107821 2.176759 3.478321 8 H 2.121353 1.088500 2.194092 3.491701 3.943920 9 H 1.088511 2.121325 3.496780 3.943915 3.491800 10 H 3.148707 2.918439 2.174153 1.107004 2.172763 11 H 3.915817 3.464545 2.179418 1.104782 2.179514 12 H 3.464570 3.915816 3.491470 2.179548 1.104763 13 H 2.918424 3.148609 2.784939 2.172712 1.107051 14 H 2.132802 3.116079 3.583373 2.919706 2.180408 15 H 2.149417 3.304238 3.907254 3.478303 2.176668 16 H 3.116008 2.132784 1.110557 2.180380 2.919582 6 7 8 9 10 6 C 0.000000 7 H 3.907298 0.000000 8 H 3.496864 2.451510 0.000000 9 H 2.194221 4.204838 2.479700 0.000000 10 H 2.785143 2.421959 3.816035 4.138949 0.000000 11 H 3.491482 2.586808 4.342370 5.003210 1.770341 12 H 2.179384 4.324683 5.003198 4.342456 2.516629 13 H 2.174113 3.834296 4.138887 3.816142 3.087848 14 H 1.110574 4.306397 4.052587 2.614399 2.741675 15 H 1.107833 4.899642 4.205051 2.451922 3.834462 16 H 3.583273 1.770969 2.614429 4.052540 3.077362 11 12 13 14 15 11 H 0.000000 12 H 2.499516 0.000000 13 H 2.516525 1.770410 0.000000 14 H 3.885656 2.429969 3.077394 0.000000 15 H 4.324588 2.586651 2.421830 1.770989 0.000000 16 H 2.429935 3.885533 2.741341 4.375730 4.306210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666740 -1.307251 -0.043931 2 6 0 -0.667327 -1.306943 0.043915 3 6 0 -1.490479 -0.054014 0.114362 4 6 0 -0.700818 1.194007 -0.311935 5 6 0 0.701319 1.193728 0.311860 6 6 0 1.490507 -0.054624 -0.114280 7 1 0 -2.394572 -0.157755 -0.517398 8 1 0 -1.237448 -2.233272 0.085255 9 1 0 1.236370 -2.233888 -0.085429 10 1 0 -0.616526 1.219922 -1.415420 11 1 0 -1.249131 2.107792 -0.020572 12 1 0 1.250047 2.107254 0.020535 13 1 0 0.616905 1.219627 1.415384 14 1 0 1.858333 0.069295 -1.154819 15 1 0 2.394505 -0.158557 0.517605 16 1 0 -1.858138 0.070163 1.154912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109386 4.5413556 2.5445823 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4402385739 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_product_opt_pm6_trial1.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=895192. 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) = -0.618505175893E-02 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07417 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64364 -0.61393 -0.55267 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156633 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156655 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245251 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256187 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.867467 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867974 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877962 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867564 0.000000 0.000000 0.000000 14 H 0.000000 0.860939 0.000000 0.000000 15 H 0.000000 0.000000 0.867466 0.000000 16 H 0.000000 0.000000 0.000000 0.860934 Mulliken charges: 1 1 C -0.156633 2 C -0.156655 3 C -0.256197 4 C -0.245251 5 C -0.245265 6 C -0.256187 7 H 0.132533 8 H 0.132028 9 H 0.132026 10 H 0.132431 11 H 0.122035 12 H 0.122038 13 H 0.132436 14 H 0.139061 15 H 0.132534 16 H 0.139066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024607 2 C -0.024627 3 C 0.015402 4 C 0.009215 5 C 0.009210 6 C 0.015408 APT charges: 1 1 C -0.129104 2 C -0.129120 3 C -0.292160 4 C -0.217265 5 C -0.217275 6 C -0.292129 7 H 0.134527 8 H 0.139664 9 H 0.139658 10 H 0.117534 11 H 0.113926 12 H 0.113930 13 H 0.117532 14 H 0.132858 15 H 0.134526 16 H 0.132870 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010554 2 C 0.010544 3 C -0.024763 4 C 0.014195 5 C 0.014188 6 C -0.024745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3721 Z= 0.0000 Tot= 0.3721 N-N= 1.464402385739D+02 E-N=-2.509555136848D+02 KE=-2.116768263517D+01 Exact polarizability: 59.568 -0.004 39.690 -2.195 0.001 28.854 Approx polarizability: 42.263 -0.003 26.399 -1.783 0.001 20.192 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 --- -2.5090 -1.2747 -0.0287 0.0166 0.1204 3.3795 Low frequencies --- 119.2849 243.4770 343.3167 Diagonal vibrational polarizability: 3.6257875 1.9674330 6.5546525 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 -- 119.2848 243.4770 343.3167 Red. masses -- 1.7421 1.7370 1.8427 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8562 0.2423 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 2 6 0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 3 6 -0.02 -0.01 -0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 4 6 0.01 0.04 0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 5 6 0.01 -0.04 0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 6 6 -0.02 0.01 -0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 7 1 0.15 -0.05 -0.38 0.05 -0.01 -0.16 -0.13 0.12 0.29 8 1 0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 9 1 0.03 0.00 0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 10 1 0.02 0.21 0.06 -0.25 0.32 0.12 0.01 -0.03 -0.02 11 1 0.01 0.00 0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 12 1 0.01 0.00 0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 13 1 0.02 -0.21 0.06 0.25 0.32 -0.12 -0.01 -0.03 0.02 14 1 -0.30 0.02 -0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.17 15 1 0.15 0.05 -0.38 -0.05 -0.01 0.16 0.13 0.12 -0.29 16 1 -0.30 -0.02 -0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.16 4 5 6 A A A Frequencies -- 469.4723 480.0997 672.1940 Red. masses -- 2.7744 4.2420 1.7007 Frc consts -- 0.3603 0.5761 0.4527 IR Inten -- 7.2740 0.2503 43.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 2 6 0.11 0.10 0.01 0.01 -0.19 0.08 0.09 0.12 0.00 3 6 0.05 0.09 0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 4 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 5 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 -0.03 0.01 0.03 6 6 0.05 -0.09 0.01 -0.27 0.00 0.04 -0.05 -0.05 0.04 7 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 8 1 0.03 0.14 0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 9 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 0.01 -0.14 -0.31 10 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 0.10 -0.28 0.01 11 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 12 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 13 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 0.10 0.28 0.01 14 1 0.20 -0.09 0.08 -0.32 0.07 0.03 -0.34 -0.01 -0.08 15 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 0.11 0.07 -0.20 16 1 0.20 0.09 0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 7 8 9 A A A Frequencies -- 763.9942 806.1616 918.4634 Red. masses -- 1.3111 1.3468 2.3141 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2952 6.5336 18.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 2 6 -0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 3 6 0.03 -0.02 0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 4 6 0.01 0.01 -0.05 -0.01 -0.04 -0.05 -0.09 0.13 0.04 5 6 0.01 -0.01 -0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 6 6 0.03 0.02 0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 7 1 0.13 -0.08 -0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 8 1 -0.05 -0.07 -0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 9 1 -0.05 0.07 -0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 10 1 -0.15 0.16 -0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 11 1 0.03 -0.04 0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 12 1 0.03 0.04 0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 13 1 -0.15 -0.16 -0.04 0.05 0.29 0.03 0.17 0.21 0.02 14 1 -0.13 -0.11 -0.05 -0.33 0.10 -0.06 -0.01 0.06 -0.03 15 1 0.13 0.08 -0.11 0.25 -0.03 -0.27 0.23 -0.03 -0.17 16 1 -0.13 0.11 -0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 10 11 12 A A A Frequencies -- 929.2133 942.4555 960.7049 Red. masses -- 1.6658 1.5034 1.9410 Frc consts -- 0.8474 0.7868 1.0555 IR Inten -- 5.9392 4.4164 0.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 0.02 -0.01 0.08 0.00 0.05 0.11 2 6 -0.01 -0.05 -0.06 0.02 0.01 0.08 0.00 0.05 -0.11 3 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.11 0.09 0.04 0.01 4 6 -0.07 0.10 0.03 -0.02 0.01 0.05 0.07 -0.10 0.05 5 6 0.07 0.10 -0.03 -0.02 -0.01 0.05 -0.07 -0.10 -0.05 6 6 0.08 -0.03 0.03 -0.03 0.00 -0.11 -0.09 0.04 -0.01 7 1 -0.15 0.03 0.09 -0.22 -0.03 0.22 0.15 0.23 -0.14 8 1 0.05 -0.06 0.48 0.00 0.00 -0.34 -0.01 0.09 0.54 9 1 -0.05 -0.06 -0.48 0.00 0.00 -0.34 0.01 0.09 -0.54 10 1 0.05 -0.20 0.02 0.34 0.02 0.06 -0.02 -0.07 0.02 11 1 -0.11 0.14 -0.29 -0.13 -0.01 -0.14 0.15 -0.05 0.12 12 1 0.11 0.14 0.29 -0.13 0.01 -0.14 -0.15 -0.05 -0.12 13 1 -0.05 -0.20 -0.02 0.34 -0.02 0.06 0.02 -0.07 -0.02 14 1 -0.05 -0.20 -0.04 0.32 -0.10 0.03 0.02 -0.12 0.01 15 1 0.15 0.03 -0.09 -0.22 0.03 0.22 -0.15 0.23 0.14 16 1 0.05 -0.20 0.04 0.32 0.10 0.03 -0.02 -0.12 -0.01 13 14 15 A A A Frequencies -- 995.0733 1027.9362 1071.6904 Red. masses -- 1.9168 2.1215 2.0048 Frc consts -- 1.1182 1.3207 1.3566 IR Inten -- 15.8032 9.1621 0.9101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 2 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 3 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 4 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 5 6 -0.05 0.10 0.02 0.06 0.02 0.03 0.02 0.02 0.12 6 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 7 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 8 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 9 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 10 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 11 1 -0.41 -0.30 0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 12 1 -0.41 0.30 0.05 0.35 -0.17 0.09 0.01 -0.04 -0.13 13 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 14 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 0.29 0.33 0.05 15 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 16 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.05 16 17 18 A A A Frequencies -- 1108.9751 1122.2865 1156.1776 Red. masses -- 1.1195 1.2308 1.1445 Frc consts -- 0.8111 0.9134 0.9014 IR Inten -- 4.2362 1.7820 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.01 0.00 -0.01 0.03 0.03 0.01 2 6 0.00 0.02 0.05 -0.01 0.00 0.01 0.03 -0.03 0.01 3 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 -0.03 0.05 0.03 4 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 -0.01 -0.03 5 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 0.01 -0.03 6 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.03 7 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 -0.01 0.48 -0.07 8 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 0.23 -0.14 -0.02 9 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 0.23 0.14 -0.02 10 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 0.17 0.19 -0.01 11 1 0.13 0.07 0.01 -0.32 -0.22 0.03 -0.28 -0.16 -0.02 12 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 -0.28 0.16 -0.02 13 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 0.17 -0.19 -0.01 14 1 0.08 0.46 0.05 0.09 -0.17 -0.04 -0.10 0.05 0.01 15 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 -0.01 -0.48 -0.07 16 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 -0.10 -0.05 0.01 19 20 21 A A A Frequencies -- 1168.8214 1184.5272 1193.3489 Red. masses -- 1.2395 1.4374 1.3884 Frc consts -- 0.9977 1.1883 1.1649 IR Inten -- 0.1091 1.4531 0.1890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 2 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 3 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 4 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 5 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 6 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 7 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 8 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 9 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 10 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 11 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 12 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 13 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 14 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 15 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 16 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 22 23 24 A A A Frequencies -- 1226.0348 1268.1722 1269.7350 Red. masses -- 1.0649 1.0977 1.1220 Frc consts -- 0.9431 1.0401 1.0658 IR Inten -- 0.9981 58.6878 0.0120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 4 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 7 1 0.01 -0.31 0.03 -0.26 0.04 0.42 -0.25 0.04 0.40 8 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 9 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 10 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 11 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.07 12 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.07 13 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 14 1 -0.03 -0.23 -0.06 -0.45 0.03 -0.18 0.45 -0.04 0.18 15 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.41 0.25 0.04 -0.41 16 1 0.03 -0.23 0.06 -0.46 -0.03 -0.18 -0.45 -0.04 -0.18 25 26 27 A A A Frequencies -- 1283.5383 1288.9947 1293.2471 Red. masses -- 2.0743 1.1007 1.2382 Frc consts -- 2.0135 1.0775 1.2201 IR Inten -- 0.0389 19.3775 8.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 3 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 4 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 -0.08 0.03 5 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 0.08 0.03 6 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 7 1 -0.10 -0.09 0.12 0.04 0.02 -0.07 0.03 -0.10 -0.04 8 1 -0.38 0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 9 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 -0.01 0.00 0.00 10 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 -0.17 0.48 0.02 11 1 -0.09 -0.10 0.11 0.04 -0.10 0.48 0.11 0.15 -0.41 12 1 0.09 -0.10 -0.11 -0.04 -0.10 -0.48 0.11 -0.15 -0.42 13 1 0.33 -0.24 0.05 -0.27 -0.41 0.01 -0.17 -0.48 0.02 14 1 0.07 0.04 0.04 -0.07 0.02 -0.02 0.06 0.10 0.04 15 1 0.10 -0.09 -0.12 -0.04 0.02 0.07 0.03 0.10 -0.04 16 1 -0.07 0.04 -0.04 0.07 0.02 0.02 0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.2166 1323.8573 1344.8750 Red. masses -- 1.8275 1.2997 1.7431 Frc consts -- 1.8427 1.3420 1.8575 IR Inten -- 11.6057 4.0046 25.1811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 3 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 4 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 5 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 6 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.16 0.02 7 1 0.01 -0.21 0.05 0.01 0.32 -0.06 -0.03 -0.39 0.09 8 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 9 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 10 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 11 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 12 1 0.28 -0.04 0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 13 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 14 1 -0.05 0.26 0.02 0.00 -0.24 -0.02 0.02 -0.31 -0.03 15 1 0.01 0.21 0.05 0.00 -0.32 -0.06 0.03 -0.39 -0.09 16 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3809 1801.1431 2663.6308 Red. masses -- 2.0044 9.2582 1.0776 Frc consts -- 2.1663 17.6959 4.5046 IR Inten -- 1.0890 0.6455 1.3043 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 2 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 3 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 4 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 5 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 6 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 7 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.29 0.03 0.18 8 1 -0.44 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 9 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 10 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.36 11 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 12 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.24 0.06 13 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.37 14 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.16 0.05 -0.38 15 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.30 0.03 -0.18 16 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.15 0.05 0.37 34 35 36 A A A Frequencies -- 2665.5440 2677.9993 2686.5360 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5222 4.5900 4.6340 IR Inten -- 26.5066 10.3929 77.7475 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 4 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.04 5 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.02 0.03 -0.04 6 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 0.01 -0.02 7 1 0.35 0.03 0.22 0.28 0.03 0.17 0.20 0.02 0.13 8 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.01 0.01 -0.24 -0.02 -0.03 0.39 -0.01 -0.03 0.39 11 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 -0.25 0.42 0.11 12 1 0.10 0.17 -0.04 0.18 0.30 -0.08 -0.25 -0.42 0.11 13 1 0.01 -0.01 -0.23 0.02 -0.03 -0.39 -0.01 0.03 0.39 14 1 -0.18 -0.06 0.44 0.12 0.04 -0.29 -0.08 -0.02 0.17 15 1 0.34 -0.03 0.21 -0.28 0.03 -0.17 0.20 -0.02 0.13 16 1 -0.18 0.06 0.45 -0.12 0.04 0.29 -0.08 0.02 0.18 37 38 39 A A A Frequencies -- 2738.6184 2740.0577 2743.6874 Red. masses -- 1.0475 1.0491 1.0447 Frc consts -- 4.6286 4.6405 4.6333 IR Inten -- 57.4790 2.5064 25.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.02 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 6 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 7 1 0.41 0.05 0.29 -0.42 -0.05 -0.30 0.00 0.00 0.00 8 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 9 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 0.00 0.45 11 1 0.05 -0.09 -0.03 -0.02 0.04 0.01 0.26 -0.44 -0.15 12 1 0.05 0.09 -0.03 0.02 0.03 -0.01 -0.27 -0.44 0.15 13 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 14 1 0.15 0.06 -0.45 0.15 0.06 -0.44 0.01 0.00 -0.04 15 1 0.42 -0.05 0.30 0.40 -0.05 0.29 0.00 0.00 0.00 16 1 0.14 -0.05 -0.43 -0.15 0.06 0.45 -0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.8022 2747.7175 2759.5686 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7372 4.6931 4.8326 IR Inten -- 83.6595 25.4783 48.9259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 2 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 4 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 7 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 8 1 0.36 0.57 -0.03 -0.11 -0.17 0.01 0.37 0.59 -0.03 9 1 0.36 -0.57 -0.03 -0.11 0.17 0.01 -0.37 0.59 0.03 10 1 -0.01 0.00 0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 11 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 12 1 0.07 0.11 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 13 1 -0.01 0.00 0.16 -0.04 0.01 0.50 0.00 0.00 -0.02 14 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 15 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 16 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 ------------------- - 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09589 397.40143 709.24852 X 1.00000 -0.00008 -0.00247 Y 0.00008 1.00000 0.00001 Z 0.00247 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21795 0.12212 Rotational constants (GHZ): 4.71094 4.54136 2.54458 Zero-point vibrational energy 356541.2 (Joules/Mol) 85.21539 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.62 350.31 493.96 675.47 690.76 (Kelvin) 967.14 1099.22 1159.89 1321.46 1336.93 1355.98 1382.24 1431.69 1478.97 1541.92 1595.57 1614.72 1663.48 1681.67 1704.27 1716.96 1763.99 1824.61 1826.86 1846.72 1854.57 1860.69 1882.23 1904.73 1934.97 1948.65 2591.44 3832.37 3835.12 3853.04 3865.32 3940.26 3942.33 3947.55 3950.59 3953.35 3970.40 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.632 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.774 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725882D-49 -49.139134 -113.147037 Total V=0 0.210913D+14 13.324104 30.679884 Vib (Bot) 0.211132D-61 -61.675445 -142.012961 Vib (Bot) 1 0.171347D+01 0.233877 0.538522 Vib (Bot) 2 0.804053D+00 -0.094716 -0.218091 Vib (Bot) 3 0.539719D+00 -0.267832 -0.616707 Vib (Bot) 4 0.359444D+00 -0.444368 -1.023196 Vib (Bot) 5 0.348328D+00 -0.458011 -1.054610 Vib (V=0) 0.613469D+01 0.787793 1.813960 Vib (V=0) 1 0.228493D+01 0.358874 0.826337 Vib (V=0) 2 0.144684D+01 0.160420 0.369380 Vib (V=0) 3 0.123573D+01 0.091923 0.211661 Vib (V=0) 4 0.111579D+01 0.047583 0.109565 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117629D+06 5.070514 11.675290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023745 0.000019169 0.000004067 2 6 -0.000010891 -0.000018363 0.000010117 3 6 -0.000013957 0.000049836 -0.000028536 4 6 -0.000009379 0.000025193 -0.000012889 5 6 0.000013839 0.000003559 0.000002008 6 6 0.000037636 -0.000045714 0.000035250 7 1 0.000024147 -0.000003859 0.000008741 8 1 -0.000002708 -0.000005276 -0.000005114 9 1 -0.000003194 0.000005005 0.000004278 10 1 0.000002500 -0.000016986 0.000007075 11 1 -0.000004650 -0.000014877 0.000003010 12 1 0.000005324 0.000002354 -0.000011023 13 1 -0.000003645 -0.000003684 0.000001009 14 1 -0.000004478 0.000024392 -0.000026123 15 1 -0.000011308 -0.000009850 -0.000015549 16 1 0.000004509 -0.000010900 0.000023679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049836 RMS 0.000017606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035342 RMS 0.000008843 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 --- 0.00116 0.00301 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04495 0.05970 0.06624 Eigenvalues --- 0.06833 0.07626 0.07643 0.07834 0.09214 Eigenvalues --- 0.09508 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24478 0.24780 0.25341 0.25396 Eigenvalues --- 0.25456 0.25485 0.25957 0.27120 0.27345 Eigenvalues --- 0.27977 0.32129 0.36330 0.36527 0.38201 Eigenvalues --- 0.43745 0.71700 Angle between quadratic step and forces= 71.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027355 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52648 0.00000 0.00000 0.00001 0.00001 2.52649 R2 2.83624 -0.00004 0.00000 -0.00006 -0.00006 2.83618 R3 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R4 2.83608 0.00003 0.00000 0.00009 0.00009 2.83618 R5 2.05697 0.00001 0.00000 0.00001 0.00001 2.05698 R6 2.90481 -0.00001 0.00000 0.00000 0.00000 2.90481 R7 2.09348 0.00003 0.00000 0.00010 0.00010 2.09358 R8 2.09865 -0.00003 0.00000 -0.00014 -0.00014 2.09851 R9 2.90004 -0.00001 0.00000 -0.00004 -0.00004 2.90000 R10 2.09193 0.00002 0.00000 0.00008 0.00008 2.09202 R11 2.08774 -0.00002 0.00000 -0.00009 -0.00009 2.08765 R12 2.90477 0.00001 0.00000 0.00003 0.00003 2.90481 R13 2.08770 -0.00001 0.00000 -0.00005 -0.00005 2.08765 R14 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R15 2.09868 -0.00003 0.00000 -0.00017 -0.00017 2.09851 R16 2.09350 0.00001 0.00000 0.00008 0.00008 2.09358 A1 2.15383 0.00000 0.00000 0.00001 0.00001 2.15385 A2 2.12337 0.00001 0.00000 0.00003 0.00003 2.12340 A3 2.00587 -0.00001 0.00000 -0.00004 -0.00004 2.00583 A4 2.15384 0.00000 0.00000 0.00000 0.00000 2.15385 A5 2.12343 -0.00001 0.00000 -0.00004 -0.00004 2.12340 A6 2.00579 0.00001 0.00000 0.00003 0.00003 2.00583 A7 1.96387 -0.00001 0.00000 -0.00014 -0.00014 1.96373 A8 1.92055 0.00000 0.00000 -0.00002 -0.00002 1.92053 A9 1.89537 0.00001 0.00000 0.00016 0.00016 1.89553 A10 1.91465 0.00000 0.00000 -0.00005 -0.00005 1.91460 A11 1.91679 0.00000 0.00000 0.00005 0.00005 1.91684 A12 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 A13 1.93530 0.00000 0.00000 -0.00009 -0.00009 1.93521 A14 1.91194 0.00000 0.00000 -0.00011 -0.00011 1.91183 A15 1.92137 0.00000 0.00000 0.00010 0.00010 1.92148 A16 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A17 1.92454 0.00000 0.00000 0.00011 0.00011 1.92465 A18 1.85596 0.00000 0.00000 0.00003 0.00003 1.85599 A19 1.93536 0.00000 0.00000 -0.00015 -0.00015 1.93521 A20 1.92460 0.00000 0.00000 0.00005 0.00005 1.92465 A21 1.91294 0.00000 0.00000 0.00008 0.00008 1.91302 A22 1.92137 0.00000 0.00000 0.00011 0.00011 1.92148 A23 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A24 1.85604 0.00000 0.00000 -0.00004 -0.00004 1.85599 A25 1.96385 0.00000 0.00000 -0.00012 -0.00012 1.96373 A26 1.89529 0.00001 0.00000 0.00024 0.00024 1.89553 A27 1.92073 -0.00001 0.00000 -0.00020 -0.00020 1.92053 A28 1.91683 -0.00001 0.00000 0.00001 0.00001 1.91684 A29 1.91454 0.00001 0.00000 0.00006 0.00006 1.91460 A30 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 D1 -0.02577 0.00000 0.00000 0.00006 0.00006 -0.02570 D2 3.13286 0.00000 0.00000 0.00011 0.00011 3.13297 D3 3.13295 0.00000 0.00000 0.00002 0.00002 3.13297 D4 0.00839 0.00000 0.00000 0.00008 0.00008 0.00846 D5 0.27776 0.00000 0.00000 0.00017 0.00017 0.27793 D6 -1.84794 0.00000 0.00000 0.00007 0.00007 -1.84788 D7 2.41863 0.00000 0.00000 0.00002 0.00002 2.41865 D8 -2.87990 0.00000 0.00000 0.00021 0.00021 -2.87970 D9 1.27758 0.00000 0.00000 0.00011 0.00011 1.27768 D10 -0.73903 0.00000 0.00000 0.00005 0.00005 -0.73898 D11 0.27795 0.00000 0.00000 -0.00002 -0.00002 0.27793 D12 2.41885 0.00000 0.00000 -0.00021 -0.00021 2.41865 D13 -1.84777 0.00000 0.00000 -0.00011 -0.00011 -1.84788 D14 -2.87962 0.00000 0.00000 -0.00008 -0.00008 -2.87970 D15 -0.73872 -0.00001 0.00000 -0.00026 -0.00026 -0.73898 D16 1.27784 0.00000 0.00000 -0.00016 -0.00016 1.27768 D17 -0.77141 0.00000 0.00000 -0.00027 -0.00027 -0.77168 D18 1.34232 0.00000 0.00000 -0.00045 -0.00045 1.34187 D19 -2.90590 0.00000 0.00000 -0.00042 -0.00042 -2.90631 D20 -2.91562 0.00000 0.00000 -0.00011 -0.00011 -2.91573 D21 -0.80189 0.00000 0.00000 -0.00029 -0.00029 -0.80218 D22 1.23308 0.00000 0.00000 -0.00026 -0.00026 1.23282 D23 1.34211 0.00000 0.00000 -0.00013 -0.00013 1.34198 D24 -2.82735 0.00000 0.00000 -0.00031 -0.00031 -2.82766 D25 -0.79238 0.00000 0.00000 -0.00028 -0.00028 -0.79266 D26 1.03473 0.00001 0.00000 0.00054 0.00054 1.03526 D27 -3.11574 0.00001 0.00000 0.00060 0.00060 -3.11513 D28 -1.07821 0.00000 0.00000 0.00062 0.00062 -1.07759 D29 -1.07835 0.00001 0.00000 0.00076 0.00076 -1.07759 D30 1.05438 0.00001 0.00000 0.00083 0.00083 1.05520 D31 3.09190 0.00000 0.00000 0.00085 0.00085 3.09275 D32 -3.11582 0.00000 0.00000 0.00068 0.00068 -3.11513 D33 -0.98310 0.00000 0.00000 0.00075 0.00075 -0.98234 D34 1.05443 0.00000 0.00000 0.00077 0.00077 1.05520 D35 -0.77125 -0.00001 0.00000 -0.00043 -0.00043 -0.77168 D36 1.34218 0.00000 0.00000 -0.00020 -0.00020 1.34198 D37 -2.91560 0.00000 0.00000 -0.00013 -0.00013 -2.91573 D38 -2.90585 -0.00001 0.00000 -0.00046 -0.00046 -2.90632 D39 -0.79243 0.00000 0.00000 -0.00023 -0.00023 -0.79266 D40 1.23298 0.00001 0.00000 -0.00016 -0.00016 1.23282 D41 1.34233 0.00000 0.00000 -0.00046 -0.00046 1.34187 D42 -2.82744 0.00000 0.00000 -0.00022 -0.00022 -2.82766 D43 -0.80203 0.00001 0.00000 -0.00016 -0.00016 -0.80218 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-3.398582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5009 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1078 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1106 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R10 R(4,10) 1.107 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1048 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1071 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1106 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4055 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6603 -DE/DX = 0.0 ! ! A3 A(6,1,9) 114.9277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.4061 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.6639 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.9235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5217 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.0394 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.5969 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.7015 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.8241 -DE/DX = 0.0 ! ! A12 A(7,3,16) 105.9393 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8846 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5464 -DE/DX = 0.0 ! ! A15 A(3,4,11) 110.0865 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.6102 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.2678 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.339 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8882 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.2716 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.6036 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.0861 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5418 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.343 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5206 -DE/DX = 0.0 ! ! A26 A(1,6,14) 108.5919 -DE/DX = 0.0 ! ! A27 A(1,6,15) 110.0499 -DE/DX = 0.0 ! ! A28 A(5,6,14) 109.8265 -DE/DX = 0.0 ! ! A29 A(5,6,15) 109.695 -DE/DX = 0.0 ! ! A30 A(14,6,15) 105.9391 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4762 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4995 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.5048 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.4805 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.9144 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -105.8794 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 138.5773 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -165.0064 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 73.1998 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -42.3435 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 15.9255 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 138.59 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -105.8695 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -164.9903 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -42.3258 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 73.2147 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -44.1986 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 76.9093 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -166.4955 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -167.0529 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -45.945 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 70.6502 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 76.8971 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -161.995 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -45.3999 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 59.2856 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.5185 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -61.7768 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -61.7846 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 60.4113 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 177.1529 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -178.5231 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -56.3272 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 60.4145 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.1892 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 76.901 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -167.0515 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -166.4932 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -45.4029 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 70.6446 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 76.9096 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -162.0001 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -45.9526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|MMN115|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exer cise1_product_opt_pm6_trial1||0,1|C,-3.5224140565,-0.7637066842,0.0452 247051|C,-2.3045658116,-0.4976747744,-0.4380193028|C,-1.5077786578,0.7 132994048,-0.0493749574|C,-2.0468477043,1.3898990138,1.2212422135|C,-3 .5773832562,1.4935601302,1.1785399208|C,-4.2177508457,0.1016005616,1.0 553554086|H,-0.4448188878,0.4375032858,0.0966420087|H,-1.8231793551,-1 .1497008103,-1.1646293682|H,-4.0787652833,-1.647219538,-0.2625662575|H ,-1.7386063758,0.8070254161,2.1104572826|H,-1.5983908743,2.3929804308, 1.3363819151|H,-3.9518072541,2.0047057262,2.08354755|H,-3.8834126526,2 .119411609,0.3181813618|H,-4.1929032084,-0.4128672434,2.0392656463|H,- 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:13:49 2017.