Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1772. 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 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_ 3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30031 -1.9969 0. C -2.45528 -2.68872 0.02421 C -3.76047 -2.01094 -0.09018 C -3.76032 -0.53005 -0.04506 C -2.45504 0.14749 -0.15945 C -1.30018 -0.54452 -0.13515 H -0.33337 -2.4904 0.07953 H -2.47688 -3.77284 0.12264 H -2.47645 1.23159 -0.25797 H -0.33314 -0.0512 -0.21463 C -4.85447 -2.73104 -0.25372 C -4.85441 0.18991 0.11856 H -4.77954 1.23074 0.3551 H -5.81622 -0.26729 0.01466 H -4.77948 -3.7719 -0.4901 H -5.81634 -2.27394 -0.14991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3465 estimate D2E/DX2 ! ! R2 R(1,6) 1.4587 estimate D2E/DX2 ! ! R3 R(1,7) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4751 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4816 estimate D2E/DX2 ! ! R7 R(3,11) 1.3199 estimate D2E/DX2 ! ! R8 R(4,5) 1.4751 estimate D2E/DX2 ! ! R9 R(4,12) 1.3199 estimate D2E/DX2 ! ! R10 R(5,6) 1.3465 estimate D2E/DX2 ! ! R11 R(5,9) 1.0888 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,15) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8846 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8502 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.2652 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4302 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.0195 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.5493 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1815 estimate D2E/DX2 ! ! A8 A(2,3,11) 119.4917 estimate D2E/DX2 ! ! A9 A(4,3,11) 123.3108 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.183 estimate D2E/DX2 ! ! A11 A(3,4,12) 123.2914 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.5094 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4308 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.5484 estimate D2E/DX2 ! ! A15 A(6,5,9) 122.0198 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8839 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.2653 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8507 estimate D2E/DX2 ! ! A19 A(3,11,15) 120.0 estimate D2E/DX2 ! ! A20 A(3,11,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A22 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2681 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8946 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.7304 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1039 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 3.9637 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -176.0371 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -176.0378 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 3.9615 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -8.1974 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 170.3933 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 172.1566 estimate D2E/DX2 ! ! D12 D(8,2,3,11) -9.2527 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 11.808 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -166.7213 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -166.7242 estimate D2E/DX2 ! ! D16 D(11,3,4,12) 14.7465 estimate D2E/DX2 ! ! D17 D(2,3,11,15) -11.7582 estimate D2E/DX2 ! ! D18 D(2,3,11,16) 168.2418 estimate D2E/DX2 ! ! D19 D(4,3,11,15) 166.7417 estimate D2E/DX2 ! ! D20 D(4,3,11,16) -13.2583 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -8.202 estimate D2E/DX2 ! ! D22 D(3,4,5,9) 172.1509 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 170.3855 estimate D2E/DX2 ! ! D24 D(12,4,5,9) -9.2617 estimate D2E/DX2 ! ! D25 D(3,4,12,13) 166.7343 estimate D2E/DX2 ! ! D26 D(3,4,12,14) -13.2657 estimate D2E/DX2 ! ! D27 D(5,4,12,13) -11.7624 estimate D2E/DX2 ! ! D28 D(5,4,12,14) 168.2376 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.2726 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.7267 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9003 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -0.099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300310 -1.996904 0.000000 2 6 0 -2.455283 -2.688724 0.024210 3 6 0 -3.760471 -2.010937 -0.090179 4 6 0 -3.760317 -0.530048 -0.045056 5 6 0 -2.455037 0.147487 -0.159446 6 6 0 -1.300178 -0.544523 -0.135154 7 1 0 -0.333366 -2.490400 0.079531 8 1 0 -2.476876 -3.772835 0.122640 9 1 0 -2.476455 1.231594 -0.257968 10 1 0 -0.333144 -0.051195 -0.214628 11 6 0 -4.854472 -2.731037 -0.253716 12 6 0 -4.854406 0.189907 0.118562 13 1 0 -4.779538 1.230744 0.355104 14 1 0 -5.816216 -0.267286 0.014660 15 1 0 -4.779481 -3.771902 -0.490100 16 1 0 -5.816335 -2.273936 -0.149907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346538 0.000000 3 C 2.461853 1.475126 0.000000 4 C 2.864495 2.523449 1.481576 0.000000 5 C 2.440744 2.842151 2.523440 1.475091 0.000000 6 C 1.458656 2.440750 2.864513 2.461831 1.346539 7 H 1.088505 2.131883 3.464641 3.949999 3.393677 8 H 2.133841 1.088784 2.190249 3.491563 3.930518 9 H 3.445731 3.930517 3.491541 2.190209 1.088785 10 H 2.183405 3.393682 3.950019 3.464617 2.131889 11 C 3.638048 2.415604 1.319896 2.466793 3.748610 12 C 4.174661 3.748494 2.466573 1.319900 2.415794 13 H 4.759080 4.568795 3.427138 2.073483 2.615629 14 H 4.835824 4.142381 2.697665 2.073483 3.391146 15 H 3.936426 2.615280 2.073479 3.427299 4.568805 16 H 4.526998 3.391024 2.073479 2.698027 4.142669 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.445733 2.498226 0.000000 9 H 2.133847 4.308129 5.018882 0.000000 10 H 1.088505 2.456878 4.308125 2.498241 0.000000 11 C 4.174674 4.539753 2.622966 4.621410 5.255995 12 C 3.638172 5.255984 4.621254 2.623268 4.539929 13 H 3.936734 5.804421 5.512903 2.383286 4.662444 14 H 4.527019 5.916763 4.842698 3.670827 5.492117 15 H 4.758940 4.662046 2.382739 5.512965 5.804262 16 H 4.835987 5.492036 3.670555 4.843059 5.916938 11 12 13 14 15 11 C 0.000000 12 C 2.944572 0.000000 13 H 4.008989 1.070000 0.000000 14 H 2.658391 1.070000 1.853294 0.000000 15 H 1.070000 4.008991 5.073543 3.689435 0.000000 16 H 1.070000 2.658553 3.689548 2.013386 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.829232 -0.724388 0.085634 2 6 0 0.674262 -1.415396 0.127034 3 6 0 -0.630928 -0.740666 -0.004172 4 6 0 -0.630779 0.740887 0.004120 5 6 0 0.674499 1.415372 -0.127076 6 6 0 1.829360 0.724184 -0.085586 7 1 0 2.796178 -1.215751 0.177411 8 1 0 0.652672 -2.496725 0.252386 9 1 0 0.653078 2.496695 -0.252520 10 1 0 2.796393 1.215387 -0.177298 11 6 0 -1.724927 -1.464613 -0.149758 12 6 0 -1.724871 1.464683 0.149787 13 1 0 -1.650006 2.511080 0.360380 14 1 0 -2.686679 1.005045 0.057281 15 1 0 -1.649933 -2.511032 -0.360192 16 1 0 -2.686792 -1.005075 -0.057347 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2153870 2.4022851 1.3867821 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.5019861692 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.959985954465E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09519 -1.01936 -0.99816 -0.90543 -0.83325 Alpha occ. eigenvalues -- -0.76674 -0.71313 -0.62290 -0.61152 -0.58882 Alpha occ. eigenvalues -- -0.52514 -0.51747 -0.51680 -0.49202 -0.48939 Alpha occ. eigenvalues -- -0.44212 -0.42673 -0.39799 -0.39546 -0.31828 Alpha virt. eigenvalues -- -0.02435 0.04190 0.04245 0.09607 0.14372 Alpha virt. eigenvalues -- 0.14552 0.15749 0.17003 0.19373 0.20128 Alpha virt. eigenvalues -- 0.20140 0.21382 0.21741 0.22323 0.22365 Alpha virt. eigenvalues -- 0.22404 0.22646 0.23312 0.23476 0.24560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170361 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.942468 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170378 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137346 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.854159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848570 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854160 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.368868 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.368864 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.839363 0.000000 0.000000 0.000000 14 H 0.000000 0.838822 0.000000 0.000000 15 H 0.000000 0.000000 0.839359 0.000000 16 H 0.000000 0.000000 0.000000 0.838830 Mulliken charges: 1 1 C -0.137391 2 C -0.170361 3 C 0.057514 4 C 0.057532 5 C -0.170378 6 C -0.137346 7 H 0.145841 8 H 0.151425 9 H 0.151430 10 H 0.145840 11 C -0.368868 12 C -0.368864 13 H 0.160637 14 H 0.161178 15 H 0.160641 16 H 0.161170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008450 2 C -0.018936 3 C 0.057514 4 C 0.057532 5 C -0.018948 6 C 0.008494 11 C -0.047057 12 C -0.047049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4159 Y= 0.0000 Z= 0.0000 Tot= 0.4159 N-N= 1.875019861692D+02 E-N=-3.245874243114D+02 KE=-2.487275688377D+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 0.000692548 -0.001399495 0.000400112 2 6 0.003938483 0.003002914 -0.003705017 3 6 0.032142611 0.013542837 -0.001567201 4 6 0.032090873 -0.013586204 0.001563184 5 6 0.003930414 -0.002985882 0.003705819 6 6 0.000689712 0.001397324 -0.000398792 7 1 0.000361769 0.000119501 0.000275883 8 1 0.000328843 -0.000111272 -0.000002982 9 1 0.000328509 0.000111881 0.000005072 10 1 0.000361255 -0.000119264 -0.000277206 11 6 -0.018098670 -0.010242187 -0.001551122 12 6 -0.018075069 0.010271436 0.001551495 13 1 -0.008835033 0.008049830 -0.003467236 14 1 -0.010510272 0.004288044 0.006124456 15 1 -0.008835853 -0.008049578 0.003465977 16 1 -0.010510121 -0.004289885 -0.006122443 ------------------------------------------------------------------- Cartesian Forces: Max 0.032142611 RMS 0.009162932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043877397 RMS 0.008187118 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01089 0.01488 0.01650 0.01864 0.01913 Eigenvalues --- 0.01993 0.02075 0.02181 0.02439 0.03148 Eigenvalues --- 0.03148 0.03148 0.03148 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21995 0.22318 0.24293 0.24988 Eigenvalues --- 0.24994 0.33309 0.33845 0.34916 0.34953 Eigenvalues --- 0.34953 0.34986 0.34986 0.36573 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53148 0.54853 Eigenvalues --- 0.61956 0.61957 RFO step: Lambda=-1.34343223D-02 EMin= 1.08873454D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270976 RMS(Int)= 0.00193046 Iteration 2 RMS(Cart)= 0.00202310 RMS(Int)= 0.00002605 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00002582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54459 0.00010 0.00000 0.00001 -0.00001 2.54458 R2 2.75646 -0.00026 0.00000 -0.00114 -0.00117 2.75529 R3 2.05698 0.00029 0.00000 0.00079 0.00079 2.05777 R4 2.78758 0.00384 0.00000 0.01078 0.01079 2.79837 R5 2.05750 0.00010 0.00000 0.00029 0.00029 2.05779 R6 2.79977 0.00797 0.00000 0.02280 0.02282 2.82260 R7 2.49424 0.04388 0.00000 0.06932 0.06932 2.56356 R8 2.78752 0.00384 0.00000 0.01077 0.01079 2.79831 R9 2.49425 0.04387 0.00000 0.06931 0.06931 2.56356 R10 2.54459 0.00010 0.00000 0.00001 -0.00001 2.54458 R11 2.05751 0.00010 0.00000 0.00029 0.00029 2.05779 R12 2.05698 0.00029 0.00000 0.00079 0.00079 2.05777 R13 2.02201 0.00645 0.00000 0.01671 0.01671 2.03872 R14 2.02201 0.00702 0.00000 0.01820 0.01820 2.04021 R15 2.02201 0.00645 0.00000 0.01671 0.01671 2.03872 R16 2.02201 0.00702 0.00000 0.01820 0.01820 2.04021 A1 2.10983 -0.00018 0.00000 -0.00237 -0.00240 2.10743 A2 2.12669 0.00035 0.00000 0.00269 0.00270 2.12939 A3 2.04666 -0.00017 0.00000 -0.00032 -0.00030 2.04636 A4 2.11936 0.00267 0.00000 0.01099 0.01099 2.13035 A5 2.12964 -0.00167 0.00000 -0.00744 -0.00745 2.12219 A6 2.03417 -0.00099 0.00000 -0.00352 -0.00353 2.03064 A7 2.04520 -0.00252 0.00000 -0.00899 -0.00898 2.03623 A8 2.08552 0.00300 0.00000 0.01125 0.01121 2.09673 A9 2.15218 -0.00047 0.00000 -0.00196 -0.00201 2.15017 A10 2.04523 -0.00252 0.00000 -0.00900 -0.00898 2.03625 A11 2.15184 -0.00042 0.00000 -0.00175 -0.00180 2.15004 A12 2.08583 0.00295 0.00000 0.01105 0.01100 2.09683 A13 2.11937 0.00267 0.00000 0.01098 0.01099 2.13036 A14 2.03415 -0.00099 0.00000 -0.00353 -0.00353 2.03062 A15 2.12965 -0.00167 0.00000 -0.00744 -0.00744 2.12220 A16 2.10982 -0.00018 0.00000 -0.00236 -0.00239 2.10743 A17 2.04667 -0.00017 0.00000 -0.00032 -0.00030 2.04636 A18 2.12670 0.00035 0.00000 0.00268 0.00269 2.12939 A19 2.09440 0.00609 0.00000 0.03512 0.03512 2.12951 A20 2.09440 0.00664 0.00000 0.03831 0.03830 2.13270 A21 2.09440 -0.01273 0.00000 -0.07343 -0.07343 2.02097 A22 2.09440 0.00609 0.00000 0.03511 0.03511 2.12950 A23 2.09440 0.00665 0.00000 0.03831 0.03831 2.13271 A24 2.09440 -0.01273 0.00000 -0.07342 -0.07342 2.02097 D1 0.00468 -0.00005 0.00000 -0.00361 -0.00361 0.00107 D2 3.13975 -0.00008 0.00000 0.00042 0.00043 3.14018 D3 -3.13689 0.00004 0.00000 -0.00360 -0.00362 -3.14050 D4 -0.00181 0.00001 0.00000 0.00042 0.00042 -0.00139 D5 0.06918 0.00040 0.00000 0.00680 0.00678 0.07596 D6 -3.07243 0.00032 0.00000 0.00681 0.00680 -3.06563 D7 -3.07244 0.00031 0.00000 0.00680 0.00678 -3.06565 D8 0.06914 0.00023 0.00000 0.00681 0.00680 0.07594 D9 -0.14307 -0.00022 0.00000 -0.00120 -0.00119 -0.14426 D10 2.97392 0.00012 0.00000 0.01198 0.01202 2.98594 D11 3.00470 -0.00019 0.00000 -0.00500 -0.00501 2.99969 D12 -0.16149 0.00015 0.00000 0.00818 0.00820 -0.15329 D13 0.20609 -0.00009 0.00000 0.00193 0.00189 0.20797 D14 -2.90984 -0.00049 0.00000 -0.01203 -0.01200 -2.92183 D15 -2.90989 -0.00049 0.00000 -0.01199 -0.01196 -2.92185 D16 0.25738 -0.00090 0.00000 -0.02595 -0.02584 0.23153 D17 -0.20522 0.00435 0.00000 0.09366 0.09362 -0.11160 D18 2.93637 0.00423 0.00000 0.09089 0.09085 3.02722 D19 2.91019 0.00469 0.00000 0.10760 0.10764 3.01783 D20 -0.23140 0.00456 0.00000 0.10483 0.10487 -0.12653 D21 -0.14315 -0.00022 0.00000 -0.00119 -0.00118 -0.14433 D22 3.00460 -0.00019 0.00000 -0.00498 -0.00499 2.99961 D23 2.97379 0.00012 0.00000 0.01203 0.01207 2.98586 D24 -0.16165 0.00016 0.00000 0.00824 0.00826 -0.15339 D25 2.91006 0.00469 0.00000 0.10767 0.10771 3.01777 D26 -0.23153 0.00457 0.00000 0.10488 0.10492 -0.12661 D27 -0.20529 0.00435 0.00000 0.09369 0.09365 -0.11164 D28 2.93630 0.00423 0.00000 0.09090 0.09086 3.02716 D29 0.00476 -0.00005 0.00000 -0.00362 -0.00362 0.00114 D30 -3.13682 0.00004 0.00000 -0.00362 -0.00364 -3.14046 D31 3.13985 -0.00008 0.00000 0.00040 0.00041 3.14026 D32 -0.00173 0.00001 0.00000 0.00039 0.00039 -0.00134 Item Value Threshold Converged? Maximum Force 0.043877 0.000450 NO RMS Force 0.008187 0.000300 NO Maximum Displacement 0.174290 0.001800 NO RMS Displacement 0.052744 0.001200 NO Predicted change in Energy=-7.452508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273573 -1.997105 -0.005804 2 6 0 -2.430031 -2.686705 0.008711 3 6 0 -3.746154 -2.016696 -0.099831 4 6 0 -3.746049 -0.524434 -0.035370 5 6 0 -2.429882 0.145407 -0.143922 6 6 0 -1.273494 -0.544311 -0.129342 7 1 0 -0.306208 -2.490805 0.073073 8 1 0 -2.446104 -3.771768 0.099052 9 1 0 -2.445852 1.230467 -0.234339 10 1 0 -0.306076 -0.050713 -0.208189 11 6 0 -4.873800 -2.752992 -0.262871 12 6 0 -4.873683 0.211874 0.127704 13 1 0 -4.842354 1.278874 0.284009 14 1 0 -5.858005 -0.231163 0.106890 15 1 0 -4.842505 -3.820003 -0.419105 16 1 0 -5.858110 -2.309923 -0.242112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346534 0.000000 3 C 2.474446 1.480835 0.000000 4 C 2.877981 2.531652 1.493654 0.000000 5 C 2.438542 2.836222 2.531641 1.480799 0.000000 6 C 1.458037 2.438542 2.877991 2.474420 1.346535 7 H 1.088924 2.133810 3.476766 3.963696 3.392152 8 H 2.129613 1.088936 2.193162 3.500443 3.924737 9 H 3.441466 3.924736 3.500420 2.193120 1.088938 10 H 2.182992 3.392150 3.963706 3.476736 2.133810 11 C 3.687694 2.459707 1.356577 2.507998 3.793099 12 C 4.225898 3.793067 2.507911 1.356577 2.459749 13 H 4.853065 4.649829 3.494248 2.134434 2.699610 14 H 4.914089 4.217859 2.773225 2.136961 3.457852 15 H 4.028778 2.699523 2.134441 3.494316 4.649834 16 H 4.601269 3.457832 2.136957 2.773358 4.217942 6 7 8 9 10 6 C 0.000000 7 H 2.182992 0.000000 8 H 3.441461 2.494133 0.000000 9 H 2.129621 4.303539 5.013332 0.000000 10 H 1.088923 2.456249 4.303530 2.494143 0.000000 11 C 4.225909 4.587429 2.657555 4.665157 5.307486 12 C 3.687717 5.307475 4.665122 2.657625 4.587463 13 H 4.028850 5.901830 5.593318 2.452397 4.752671 14 H 4.601262 5.994129 4.917012 3.727678 5.563790 15 H 4.853036 4.752578 2.452254 5.593329 5.901798 16 H 4.914143 5.563782 3.727622 4.917105 5.994186 11 12 13 14 15 11 C 0.000000 12 C 2.990482 0.000000 13 H 4.068908 1.078843 0.000000 14 H 2.732216 1.079631 1.828423 0.000000 15 H 1.078842 4.068907 5.147127 3.766654 0.000000 16 H 1.079632 2.732274 3.766700 2.107854 1.828420 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847613 -0.724152 0.084390 2 6 0 0.691175 -1.412998 0.120391 3 6 0 -0.624968 -0.746735 -0.008973 4 6 0 -0.624906 0.746811 0.008954 5 6 0 0.691241 1.412982 -0.120423 6 6 0 1.847649 0.724087 -0.084361 7 1 0 2.814993 -1.215126 0.178611 8 1 0 0.675133 -2.494719 0.244502 9 1 0 0.675239 2.494697 -0.244610 10 1 0 2.815053 1.215017 -0.178554 11 6 0 -1.752593 -1.487787 -0.148986 12 6 0 -1.752562 1.487810 0.149007 13 1 0 -1.721264 2.559164 0.271985 14 1 0 -2.736871 1.044311 0.142011 15 1 0 -1.721267 -2.559147 -0.271894 16 1 0 -2.736915 -1.044315 -0.142042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1713372 2.3414465 1.3572954 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.2943628845 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000902 -0.000002 -0.000015 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.894454999921E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0036 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 -0.000343187 -0.000439247 0.000045721 2 6 -0.004971326 0.002849441 -0.002453699 3 6 -0.007363163 -0.003957966 -0.003330645 4 6 -0.007395790 0.003931467 0.003330302 5 6 -0.004961002 -0.002837324 0.002453788 6 6 -0.000342915 0.000439449 -0.000045790 7 1 -0.000079326 -0.000029175 0.000048803 8 1 -0.000368813 -0.000132021 -0.000208558 9 1 -0.000366576 0.000132920 0.000209957 10 1 -0.000079058 0.000029302 -0.000049424 11 6 0.015960621 0.011783206 0.003255046 12 6 0.015965416 -0.011770357 -0.003256554 13 1 -0.002610981 -0.000150200 -0.002626342 14 1 -0.000216747 0.002118759 0.003309812 15 1 -0.002610107 0.000151164 0.002625652 16 1 -0.000217049 -0.002119419 -0.003308070 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965416 RMS 0.004803334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016553474 RMS 0.003333923 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.55D-03 DEPred=-7.45D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9272D-01 Trust test= 8.79D-01 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.01490 0.01654 0.01868 0.01917 Eigenvalues --- 0.01991 0.02077 0.02182 0.02441 0.02661 Eigenvalues --- 0.03148 0.03148 0.03150 0.14462 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.21993 0.22353 0.24298 0.24915 Eigenvalues --- 0.24999 0.33834 0.34136 0.34953 0.34953 Eigenvalues --- 0.34982 0.34986 0.35047 0.36577 0.37230 Eigenvalues --- 0.37230 0.37230 0.37648 0.53144 0.54862 Eigenvalues --- 0.61957 0.87549 RFO step: Lambda=-2.93967849D-03 EMin= 1.08939931D-02 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.03575951 RMS(Int)= 0.00127995 Iteration 2 RMS(Cart)= 0.00135244 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54458 -0.00054 0.00000 -0.00076 -0.00076 2.54382 R2 2.75529 0.00012 0.00000 0.00070 0.00070 2.75599 R3 2.05777 -0.00005 0.00000 -0.00002 -0.00002 2.05775 R4 2.79837 -0.00638 0.00000 -0.01627 -0.01627 2.78211 R5 2.05779 0.00012 0.00000 0.00038 0.00038 2.05817 R6 2.82260 -0.00808 0.00000 -0.01983 -0.01983 2.80277 R7 2.56356 -0.01655 -0.00001 -0.01497 -0.01498 2.54858 R8 2.79831 -0.00637 0.00000 -0.01622 -0.01622 2.78209 R9 2.56356 -0.01655 -0.00001 -0.01497 -0.01498 2.54858 R10 2.54458 -0.00054 0.00000 -0.00076 -0.00076 2.54382 R11 2.05779 0.00012 0.00000 0.00038 0.00038 2.05818 R12 2.05777 -0.00005 0.00000 -0.00002 -0.00002 2.05775 R13 2.03872 -0.00061 0.00000 0.00110 0.00110 2.03982 R14 2.04021 -0.00074 0.00000 0.00100 0.00100 2.04121 R15 2.03872 -0.00060 0.00000 0.00111 0.00110 2.03982 R16 2.04021 -0.00074 0.00000 0.00100 0.00100 2.04121 A1 2.10743 -0.00109 0.00000 -0.00318 -0.00320 2.10423 A2 2.12939 0.00048 0.00000 0.00143 0.00143 2.13083 A3 2.04636 0.00061 0.00000 0.00175 0.00176 2.04812 A4 2.13035 -0.00063 0.00000 -0.00043 -0.00044 2.12991 A5 2.12219 0.00070 0.00000 0.00223 0.00224 2.12443 A6 2.03064 -0.00007 0.00000 -0.00180 -0.00180 2.02884 A7 2.03623 0.00175 0.00000 0.00465 0.00465 2.04087 A8 2.09673 0.00040 0.00000 0.00373 0.00373 2.10046 A9 2.15017 -0.00215 0.00000 -0.00834 -0.00834 2.14183 A10 2.03625 0.00175 0.00000 0.00464 0.00464 2.04088 A11 2.15004 -0.00214 0.00000 -0.00824 -0.00824 2.14180 A12 2.09683 0.00039 0.00000 0.00364 0.00364 2.10047 A13 2.13036 -0.00064 0.00000 -0.00043 -0.00045 2.12991 A14 2.03062 -0.00007 0.00000 -0.00179 -0.00178 2.02884 A15 2.12220 0.00070 0.00000 0.00222 0.00223 2.12443 A16 2.10743 -0.00109 0.00000 -0.00318 -0.00320 2.10423 A17 2.04636 0.00061 0.00000 0.00176 0.00176 2.04813 A18 2.12939 0.00048 0.00000 0.00143 0.00143 2.13082 A19 2.12951 0.00165 0.00000 0.01560 0.01559 2.14511 A20 2.13270 0.00173 0.00000 0.01659 0.01658 2.14928 A21 2.02097 -0.00338 0.00001 -0.03218 -0.03217 1.98879 A22 2.12950 0.00165 0.00000 0.01561 0.01560 2.14510 A23 2.13271 0.00173 0.00000 0.01659 0.01658 2.14929 A24 2.02097 -0.00338 0.00001 -0.03218 -0.03218 1.98880 D1 0.00107 -0.00006 0.00000 -0.00097 -0.00096 0.00011 D2 3.14018 0.00002 0.00000 -0.00057 -0.00057 3.13961 D3 -3.14050 -0.00015 0.00000 -0.00276 -0.00275 3.13993 D4 -0.00139 -0.00007 0.00000 -0.00236 -0.00235 -0.00375 D5 0.07596 -0.00019 0.00000 -0.00349 -0.00347 0.07248 D6 -3.06563 -0.00011 0.00000 -0.00179 -0.00178 -3.06741 D7 -3.06565 -0.00011 0.00000 -0.00178 -0.00177 -3.06742 D8 0.07594 -0.00003 0.00000 -0.00008 -0.00007 0.07587 D9 -0.14426 0.00020 0.00000 0.00845 0.00844 -0.13582 D10 2.98594 0.00026 0.00000 0.01236 0.01237 2.99831 D11 2.99969 0.00013 0.00000 0.00806 0.00806 3.00775 D12 -0.15329 0.00019 0.00000 0.01197 0.01199 -0.14130 D13 0.20797 0.00001 0.00000 -0.01115 -0.01117 0.19681 D14 -2.92183 -0.00007 0.00000 -0.01529 -0.01529 -2.93712 D15 -2.92185 -0.00007 0.00000 -0.01528 -0.01529 -2.93713 D16 0.23153 -0.00015 0.00000 -0.01942 -0.01941 0.21212 D17 -0.11160 0.00228 -0.00001 0.07989 0.07989 -0.03171 D18 3.02722 0.00250 -0.00001 0.08569 0.08569 3.11291 D19 3.01783 0.00237 -0.00001 0.08417 0.08415 3.10198 D20 -0.12653 0.00259 -0.00001 0.08997 0.08995 -0.03659 D21 -0.14433 0.00020 0.00000 0.00849 0.00847 -0.13586 D22 2.99961 0.00013 0.00000 0.00810 0.00810 3.00771 D23 2.98586 0.00026 0.00000 0.01240 0.01241 2.99826 D24 -0.15339 0.00019 0.00000 0.01202 0.01203 -0.14136 D25 3.01777 0.00237 -0.00001 0.08420 0.08418 3.10195 D26 -0.12661 0.00259 -0.00001 0.09001 0.08999 -0.03662 D27 -0.11164 0.00228 -0.00001 0.07992 0.07992 -0.03173 D28 3.02716 0.00250 -0.00001 0.08574 0.08573 3.11289 D29 0.00114 -0.00006 0.00000 -0.00101 -0.00100 0.00014 D30 -3.14046 -0.00015 0.00000 -0.00279 -0.00277 3.13995 D31 3.14026 0.00002 0.00000 -0.00061 -0.00060 3.13966 D32 -0.00134 -0.00007 0.00000 -0.00239 -0.00238 -0.00372 Item Value Threshold Converged? Maximum Force 0.016553 0.000450 NO RMS Force 0.003334 0.000300 NO Maximum Displacement 0.139575 0.001800 NO RMS Displacement 0.035737 0.001200 NO Predicted change in Energy=-1.564674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272199 -1.997952 -0.014204 2 6 0 -2.430572 -2.683644 -0.006009 3 6 0 -3.736730 -2.011333 -0.102987 4 6 0 -3.736658 -0.529863 -0.032208 5 6 0 -2.430452 0.142331 -0.129186 6 6 0 -1.272135 -0.543458 -0.120951 7 1 0 -0.305717 -2.494222 0.059006 8 1 0 -2.452537 -3.769829 0.071070 9 1 0 -2.452325 1.228517 -0.206307 10 1 0 -0.305610 -0.047270 -0.194140 11 6 0 -4.865065 -2.733663 -0.257752 12 6 0 -4.864942 0.192548 0.122571 13 1 0 -4.865005 1.268417 0.210149 14 1 0 -5.848314 -0.251525 0.172832 15 1 0 -4.865217 -3.809533 -0.345299 16 1 0 -5.848403 -2.289512 -0.308031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346132 0.000000 3 C 2.466167 1.472228 0.000000 4 C 2.868653 2.518992 1.483160 0.000000 5 C 2.436305 2.828658 2.518992 1.472218 0.000000 6 C 1.458406 2.436306 2.868660 2.466158 1.346132 7 H 1.088912 2.134272 3.468613 3.954539 3.391360 8 H 2.130732 1.089137 2.184434 3.486690 3.917344 9 H 3.440887 3.917346 3.486689 2.184427 1.089140 10 H 2.184452 3.391361 3.954546 3.468603 2.134272 11 C 3.675496 2.447985 1.348648 2.486143 3.770307 12 C 4.210084 3.770301 2.486128 1.348651 2.447988 13 H 4.860840 4.646716 3.482502 2.136753 2.703751 14 H 4.901615 4.198589 2.762569 2.139767 3.453712 15 H 4.037478 2.703745 2.136754 3.482514 4.646721 16 H 4.594887 3.453711 2.139763 2.762591 4.198599 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.440885 2.497230 0.000000 9 H 2.130735 4.305473 5.006036 0.000000 10 H 1.088912 2.460011 4.305470 2.497232 0.000000 11 C 4.210090 4.576606 2.646139 4.639270 5.292389 12 C 3.675496 5.292382 4.639265 2.646150 4.576606 13 H 4.037479 5.913324 5.587778 2.448684 4.762622 14 H 4.594883 5.980220 4.890819 3.723844 5.558593 15 H 4.860845 4.762619 2.448665 5.587782 5.913331 16 H 4.901626 5.558596 3.723836 4.890830 5.980232 11 12 13 14 15 11 C 0.000000 12 C 2.950823 0.000000 13 H 4.029339 1.079427 0.000000 14 H 2.704291 1.080161 1.810666 0.000000 15 H 1.079426 4.029337 5.108238 3.727514 0.000000 16 H 1.080163 2.704300 3.727525 2.093948 1.810665 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.845608 -0.725104 0.077306 2 6 0 0.687259 -1.410196 0.108086 3 6 0 -0.618924 -0.741492 -0.010978 4 6 0 -0.618906 0.741506 0.010968 5 6 0 0.687276 1.410189 -0.108104 6 6 0 1.845618 0.725085 -0.077290 7 1 0 2.812108 -1.218657 0.166817 8 1 0 0.665334 -2.493253 0.220899 9 1 0 0.665362 2.493244 -0.220959 10 1 0 2.812124 1.218629 -0.166787 11 6 0 -1.747232 -1.468569 -0.141863 12 6 0 -1.747216 1.468582 0.141873 13 1 0 -1.747318 2.546751 0.193968 14 1 0 -2.730572 1.026369 0.206738 15 1 0 -1.747345 -2.546738 -0.193926 16 1 0 -2.730587 -1.026351 -0.206739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2138852 2.3533307 1.3675640 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7122261993 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000465 0.000000 -0.000005 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875819530008E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0035 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 0.000983557 0.000045263 0.000069448 2 6 -0.000372543 -0.000940442 -0.000392200 3 6 -0.005804760 -0.004618353 -0.001153924 4 6 -0.005815595 0.004614980 0.001154072 5 6 -0.000367634 0.000943799 0.000391897 6 6 0.000982921 -0.000044884 -0.000069490 7 1 -0.000127387 0.000049538 -0.000197861 8 1 0.000273027 -0.000467551 -0.000162562 9 1 0.000273441 0.000466567 0.000163480 10 1 -0.000127312 -0.000049652 0.000197599 11 6 0.005855140 0.003620902 0.000954696 12 6 0.005858369 -0.003619510 -0.000955067 13 1 -0.000940722 -0.000252169 -0.000874747 14 1 0.000134845 0.000928200 0.001103105 15 1 -0.000940229 0.000251840 0.000874174 16 1 0.000134881 -0.000928526 -0.001102622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858369 RMS 0.002151171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005887014 RMS 0.001132283 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.86D-03 DEPred=-1.56D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6155D-01 Trust test= 1.19D+00 RLast= 2.54D-01 DXMaxT set to 7.62D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01079 0.01487 0.01635 0.01860 0.01915 Eigenvalues --- 0.01992 0.02071 0.02110 0.02186 0.02440 Eigenvalues --- 0.03148 0.03148 0.03150 0.13921 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16049 0.21994 0.22395 0.24319 0.24999 Eigenvalues --- 0.25123 0.33835 0.34619 0.34940 0.34953 Eigenvalues --- 0.34986 0.34987 0.35976 0.37228 0.37230 Eigenvalues --- 0.37230 0.37343 0.39734 0.53125 0.55257 Eigenvalues --- 0.61957 0.82707 RFO step: Lambda=-2.90807434D-04 EMin= 1.07870922D-02 Quartic linear search produced a step of 0.35294. Iteration 1 RMS(Cart)= 0.02109624 RMS(Int)= 0.00042984 Iteration 2 RMS(Cart)= 0.00045290 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54382 0.00111 -0.00027 0.00285 0.00259 2.54641 R2 2.75599 0.00064 0.00025 0.00193 0.00218 2.75817 R3 2.05775 -0.00015 -0.00001 -0.00052 -0.00053 2.05722 R4 2.78211 0.00093 -0.00574 0.00858 0.00284 2.78494 R5 2.05817 0.00045 0.00013 0.00167 0.00180 2.05998 R6 2.80277 0.00240 -0.00700 0.01626 0.00926 2.81203 R7 2.54858 -0.00589 -0.00529 -0.00458 -0.00987 2.53871 R8 2.78209 0.00094 -0.00572 0.00859 0.00286 2.78495 R9 2.54858 -0.00589 -0.00529 -0.00459 -0.00987 2.53871 R10 2.54382 0.00111 -0.00027 0.00285 0.00259 2.54641 R11 2.05818 0.00045 0.00013 0.00167 0.00180 2.05998 R12 2.05775 -0.00015 -0.00001 -0.00052 -0.00053 2.05722 R13 2.03982 -0.00032 0.00039 -0.00037 0.00002 2.03984 R14 2.04121 -0.00045 0.00035 -0.00073 -0.00038 2.04083 R15 2.03982 -0.00032 0.00039 -0.00038 0.00001 2.03984 R16 2.04121 -0.00045 0.00035 -0.00073 -0.00038 2.04083 A1 2.10423 0.00029 -0.00113 0.00254 0.00139 2.10563 A2 2.13083 -0.00015 0.00051 -0.00117 -0.00066 2.13017 A3 2.04812 -0.00014 0.00062 -0.00136 -0.00073 2.04739 A4 2.12991 -0.00024 -0.00015 -0.00024 -0.00043 2.12949 A5 2.12443 -0.00016 0.00079 -0.00294 -0.00215 2.12228 A6 2.02884 0.00040 -0.00063 0.00317 0.00254 2.03138 A7 2.04087 -0.00004 0.00164 -0.00123 0.00038 2.04125 A8 2.10046 -0.00034 0.00131 -0.00249 -0.00117 2.09928 A9 2.14183 0.00037 -0.00294 0.00366 0.00072 2.14255 A10 2.04088 -0.00004 0.00164 -0.00124 0.00037 2.04125 A11 2.14180 0.00038 -0.00291 0.00366 0.00076 2.14256 A12 2.10047 -0.00034 0.00128 -0.00249 -0.00121 2.09926 A13 2.12991 -0.00024 -0.00016 -0.00024 -0.00043 2.12948 A14 2.02884 0.00040 -0.00063 0.00317 0.00254 2.03138 A15 2.12443 -0.00016 0.00079 -0.00294 -0.00216 2.12228 A16 2.10423 0.00029 -0.00113 0.00254 0.00139 2.10562 A17 2.04813 -0.00014 0.00062 -0.00137 -0.00073 2.04739 A18 2.13082 -0.00015 0.00051 -0.00117 -0.00066 2.13017 A19 2.14511 0.00056 0.00550 0.00295 0.00845 2.15355 A20 2.14928 0.00065 0.00585 0.00362 0.00947 2.15875 A21 1.98879 -0.00120 -0.01136 -0.00657 -0.01793 1.97087 A22 2.14510 0.00056 0.00551 0.00295 0.00845 2.15355 A23 2.14929 0.00064 0.00585 0.00362 0.00946 2.15875 A24 1.98880 -0.00121 -0.01136 -0.00657 -0.01793 1.97087 D1 0.00011 0.00007 -0.00034 0.00440 0.00406 0.00416 D2 3.13961 -0.00004 -0.00020 -0.00412 -0.00431 3.13530 D3 3.13993 0.00009 -0.00097 0.00660 0.00562 -3.13763 D4 -0.00375 -0.00003 -0.00083 -0.00192 -0.00275 -0.00649 D5 0.07248 -0.00012 -0.00123 -0.00994 -0.01117 0.06131 D6 -3.06741 -0.00013 -0.00063 -0.01205 -0.01268 -3.08009 D7 -3.06742 -0.00013 -0.00062 -0.01204 -0.01267 -3.08009 D8 0.07587 -0.00015 -0.00003 -0.01415 -0.01417 0.06170 D9 -0.13582 0.00010 0.00298 0.00665 0.00962 -0.12620 D10 2.99831 -0.00001 0.00437 -0.00238 0.00199 3.00030 D11 3.00775 0.00021 0.00284 0.01474 0.01759 3.02534 D12 -0.14130 0.00010 0.00423 0.00571 0.00996 -0.13135 D13 0.19681 -0.00015 -0.00394 -0.01199 -0.01593 0.18088 D14 -2.93712 -0.00004 -0.00540 -0.00270 -0.00809 -2.94521 D15 -2.93713 -0.00004 -0.00539 -0.00270 -0.00809 -2.94522 D16 0.21212 0.00008 -0.00685 0.00659 -0.00024 0.21188 D17 -0.03171 0.00085 0.02820 0.02120 0.04940 0.01769 D18 3.11291 0.00094 0.03024 0.02306 0.05330 -3.11697 D19 3.10198 0.00074 0.02970 0.01161 0.04131 -3.13990 D20 -0.03659 0.00082 0.03175 0.01347 0.04521 0.00863 D21 -0.13586 0.00010 0.00299 0.00667 0.00965 -0.12621 D22 3.00771 0.00021 0.00286 0.01476 0.01762 3.02533 D23 2.99826 -0.00001 0.00438 -0.00236 0.00202 3.00029 D24 -0.14136 0.00010 0.00425 0.00573 0.00999 -0.13137 D25 3.10195 0.00074 0.02971 0.01163 0.04133 -3.13991 D26 -0.03662 0.00082 0.03176 0.01348 0.04524 0.00862 D27 -0.03173 0.00086 0.02821 0.02122 0.04942 0.01769 D28 3.11289 0.00094 0.03026 0.02307 0.05333 -3.11697 D29 0.00014 0.00007 -0.00035 0.00439 0.00403 0.00417 D30 3.13995 0.00008 -0.00098 0.00660 0.00561 -3.13762 D31 3.13966 -0.00004 -0.00021 -0.00414 -0.00435 3.13531 D32 -0.00372 -0.00003 -0.00084 -0.00193 -0.00277 -0.00648 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.084030 0.001800 NO RMS Displacement 0.021100 0.001200 NO Predicted change in Energy=-2.885501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271686 -1.998984 -0.020827 2 6 0 -2.430497 -2.686618 -0.012295 3 6 0 -3.738728 -2.013893 -0.100909 4 6 0 -3.738670 -0.527326 -0.034282 5 6 0 -2.430385 0.145300 -0.122888 6 6 0 -1.271627 -0.542424 -0.114339 7 1 0 -0.304849 -2.495502 0.040952 8 1 0 -2.448516 -3.774713 0.051150 9 1 0 -2.448315 1.233396 -0.186346 10 1 0 -0.304751 -0.045983 -0.176104 11 6 0 -4.862183 -2.734706 -0.252799 12 6 0 -4.862058 0.193593 0.117612 13 1 0 -4.873971 1.271891 0.165682 14 1 0 -5.845679 -0.242489 0.210565 15 1 0 -4.874200 -3.813003 -0.300867 16 1 0 -5.845764 -2.298532 -0.345753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.468387 1.473729 0.000000 4 C 2.872625 2.524746 1.488060 0.000000 5 C 2.439458 2.834076 2.524749 1.473732 0.000000 6 C 1.459559 2.439459 2.872627 2.468388 1.347500 7 H 1.088632 2.134887 3.470388 3.958599 3.393903 8 H 2.131507 1.090092 2.188208 3.495328 3.923916 9 H 3.443855 3.923916 3.495333 2.188214 1.090093 10 H 2.184786 3.393904 3.958601 3.470390 2.134887 11 C 3.672434 2.444023 1.343426 2.486475 3.771598 12 C 4.209197 3.771601 2.486487 1.343427 2.444015 13 H 4.869278 4.655323 3.486578 2.136837 2.706214 14 H 4.905124 4.205580 2.770223 2.140226 3.453376 15 H 4.043167 2.706233 2.136838 3.486570 4.655327 16 H 4.595378 3.453383 2.140226 2.770204 4.205567 6 7 8 9 10 6 C 0.000000 7 H 2.184785 0.000000 8 H 3.443855 2.496356 0.000000 9 H 2.131506 4.307062 5.013737 0.000000 10 H 1.088631 2.459117 4.307064 2.496354 0.000000 11 C 4.209200 4.573052 2.645711 4.645106 5.292004 12 C 3.672427 5.292000 4.645110 2.645702 4.573042 13 H 4.043147 5.923317 5.600371 2.451370 4.767744 14 H 4.595376 5.983781 4.903339 3.725300 5.557879 15 H 4.869292 4.767768 2.451393 5.600373 5.923333 16 H 4.905119 5.557884 3.725310 4.903324 5.983777 11 12 13 14 15 11 C 0.000000 12 C 2.951634 0.000000 13 H 4.028410 1.079435 0.000000 14 H 2.719029 1.079962 1.799883 0.000000 15 H 1.079434 4.028409 5.106252 3.735493 0.000000 16 H 1.079963 2.719020 3.735487 2.129977 1.799882 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.845863 -0.726309 0.071088 2 6 0 0.687078 -1.413319 0.102615 3 6 0 -0.621179 -0.743986 -0.008440 4 6 0 -0.621181 0.743978 0.008436 5 6 0 0.687077 1.413316 -0.102621 6 6 0 1.845863 0.726309 -0.071083 7 1 0 2.812719 -1.220444 0.149432 8 1 0 0.669104 -2.498684 0.202413 9 1 0 0.669103 2.498681 -0.202431 10 1 0 2.812719 1.220446 -0.149419 11 6 0 -1.744606 -1.469521 -0.136136 12 6 0 -1.744597 1.469528 0.136140 13 1 0 -1.756553 2.548830 0.148123 14 1 0 -2.728201 1.036759 0.243629 15 1 0 -1.756580 -2.548822 -0.148116 16 1 0 -2.728205 -1.036738 -0.243620 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2052542 2.3554679 1.3658746 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6514125549 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873096598854E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0035 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 -0.000852279 0.000208884 -0.000070635 2 6 0.000691641 0.000504951 0.000138275 3 6 -0.000082119 0.000154447 -0.000119388 4 6 -0.000079350 -0.000150836 0.000119627 5 6 0.000691526 -0.000506175 -0.000138492 6 6 -0.000852721 -0.000208812 0.000070727 7 1 -0.000086756 0.000023358 -0.000171814 8 1 0.000026097 0.000193131 0.000043184 9 1 0.000025675 -0.000193681 -0.000042911 10 1 -0.000086711 -0.000023419 0.000171666 11 6 0.000181641 0.000347826 -0.000055349 12 6 0.000181542 -0.000349284 0.000055047 13 1 0.000042389 0.000033346 -0.000003098 14 1 0.000078222 -0.000016457 -0.000119640 15 1 0.000042563 -0.000033605 0.000003073 16 1 0.000078638 0.000016326 0.000119728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852721 RMS 0.000276224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057560 RMS 0.000241039 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.72D-04 DEPred=-2.89D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.2808D+00 4.4076D-01 Trust test= 9.44D-01 RLast= 1.47D-01 DXMaxT set to 7.62D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.01487 0.01608 0.01860 0.01915 Eigenvalues --- 0.01990 0.02075 0.02135 0.02307 0.02440 Eigenvalues --- 0.03148 0.03148 0.03157 0.13928 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.21996 0.22402 0.24330 0.24998 Eigenvalues --- 0.25142 0.33844 0.34631 0.34953 0.34971 Eigenvalues --- 0.34986 0.34992 0.36043 0.37229 0.37230 Eigenvalues --- 0.37230 0.37366 0.40096 0.53141 0.56273 Eigenvalues --- 0.61957 0.79951 RFO step: Lambda=-1.17189178D-05 EMin= 1.06330828D-02 Quartic linear search produced a step of -0.04007. Iteration 1 RMS(Cart)= 0.00312862 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54641 -0.00106 -0.00010 -0.00172 -0.00183 2.54458 R2 2.75817 -0.00073 -0.00009 -0.00190 -0.00199 2.75618 R3 2.05722 -0.00010 0.00002 -0.00030 -0.00027 2.05694 R4 2.78494 -0.00029 -0.00011 -0.00039 -0.00050 2.78444 R5 2.05998 -0.00019 -0.00007 -0.00044 -0.00051 2.05947 R6 2.81203 -0.00069 -0.00037 -0.00111 -0.00148 2.81055 R7 2.53871 -0.00044 0.00040 -0.00092 -0.00053 2.53818 R8 2.78495 -0.00029 -0.00011 -0.00039 -0.00050 2.78445 R9 2.53871 -0.00044 0.00040 -0.00092 -0.00053 2.53818 R10 2.54641 -0.00106 -0.00010 -0.00172 -0.00183 2.54458 R11 2.05998 -0.00019 -0.00007 -0.00044 -0.00051 2.05946 R12 2.05722 -0.00010 0.00002 -0.00030 -0.00027 2.05694 R13 2.03984 0.00003 0.00000 0.00010 0.00010 2.03994 R14 2.04083 -0.00008 0.00002 -0.00020 -0.00018 2.04065 R15 2.03984 0.00003 0.00000 0.00010 0.00010 2.03994 R16 2.04083 -0.00007 0.00002 -0.00020 -0.00018 2.04065 A1 2.10563 0.00010 -0.00006 0.00035 0.00029 2.10591 A2 2.13017 -0.00006 0.00003 -0.00024 -0.00021 2.12996 A3 2.04739 -0.00004 0.00003 -0.00011 -0.00008 2.04731 A4 2.12949 -0.00002 0.00002 -0.00003 -0.00002 2.12947 A5 2.12228 -0.00002 0.00009 -0.00029 -0.00020 2.12208 A6 2.03138 0.00003 -0.00010 0.00031 0.00021 2.03159 A7 2.04125 -0.00008 -0.00002 -0.00011 -0.00013 2.04113 A8 2.09928 0.00020 0.00005 0.00057 0.00062 2.09990 A9 2.14255 -0.00012 -0.00003 -0.00045 -0.00048 2.14207 A10 2.04125 -0.00008 -0.00001 -0.00011 -0.00013 2.04113 A11 2.14256 -0.00012 -0.00003 -0.00046 -0.00049 2.14208 A12 2.09926 0.00020 0.00005 0.00058 0.00063 2.09989 A13 2.12948 -0.00002 0.00002 -0.00003 -0.00002 2.12947 A14 2.03138 0.00003 -0.00010 0.00031 0.00021 2.03159 A15 2.12228 -0.00002 0.00009 -0.00029 -0.00020 2.12208 A16 2.10562 0.00010 -0.00006 0.00035 0.00029 2.10591 A17 2.04739 -0.00004 0.00003 -0.00011 -0.00008 2.04731 A18 2.13017 -0.00006 0.00003 -0.00024 -0.00021 2.12996 A19 2.15355 -0.00002 -0.00034 0.00021 -0.00013 2.15343 A20 2.15875 -0.00005 -0.00038 0.00011 -0.00027 2.15848 A21 1.97087 0.00007 0.00072 -0.00031 0.00041 1.97127 A22 2.15355 -0.00002 -0.00034 0.00022 -0.00012 2.15343 A23 2.15875 -0.00005 -0.00038 0.00011 -0.00027 2.15848 A24 1.97087 0.00007 0.00072 -0.00031 0.00041 1.97128 D1 0.00416 0.00006 -0.00016 0.00332 0.00316 0.00732 D2 3.13530 0.00005 0.00017 0.00184 0.00201 3.13731 D3 -3.13763 0.00007 -0.00023 0.00364 0.00342 -3.13421 D4 -0.00649 0.00005 0.00011 0.00216 0.00227 -0.00423 D5 0.06131 -0.00008 0.00045 -0.00517 -0.00473 0.05659 D6 -3.08009 -0.00009 0.00051 -0.00548 -0.00497 -3.08506 D7 -3.08009 -0.00009 0.00051 -0.00548 -0.00497 -3.08506 D8 0.06170 -0.00009 0.00057 -0.00578 -0.00522 0.05648 D9 -0.12620 -0.00002 -0.00039 0.00019 -0.00020 -0.12639 D10 3.00030 0.00000 -0.00008 0.00114 0.00106 3.00137 D11 3.02534 -0.00001 -0.00070 0.00160 0.00090 3.02624 D12 -0.13135 0.00002 -0.00040 0.00256 0.00216 -0.12919 D13 0.18088 -0.00001 0.00064 -0.00200 -0.00136 0.17951 D14 -2.94521 -0.00004 0.00032 -0.00300 -0.00267 -2.94788 D15 -2.94522 -0.00004 0.00032 -0.00299 -0.00267 -2.94789 D16 0.21188 -0.00007 0.00001 -0.00399 -0.00398 0.20790 D17 0.01769 -0.00001 -0.00198 0.00144 -0.00054 0.01715 D18 -3.11697 -0.00011 -0.00214 -0.00128 -0.00342 -3.12039 D19 -3.13990 0.00001 -0.00166 0.00246 0.00081 -3.13909 D20 0.00863 -0.00008 -0.00181 -0.00026 -0.00208 0.00655 D21 -0.12621 -0.00002 -0.00039 0.00019 -0.00019 -0.12640 D22 3.02533 -0.00001 -0.00071 0.00161 0.00090 3.02623 D23 3.00029 0.00000 -0.00008 0.00115 0.00107 3.00136 D24 -0.13137 0.00002 -0.00040 0.00257 0.00217 -0.12920 D25 -3.13991 0.00001 -0.00166 0.00247 0.00081 -3.13910 D26 0.00862 -0.00008 -0.00181 -0.00026 -0.00207 0.00655 D27 0.01769 -0.00001 -0.00198 0.00144 -0.00054 0.01716 D28 -3.11697 -0.00011 -0.00214 -0.00128 -0.00342 -3.12039 D29 0.00417 0.00006 -0.00016 0.00332 0.00316 0.00733 D30 -3.13762 0.00007 -0.00022 0.00364 0.00341 -3.13421 D31 3.13531 0.00005 0.00017 0.00183 0.00201 3.13732 D32 -0.00648 0.00005 0.00011 0.00215 0.00226 -0.00422 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.011373 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-6.334472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272302 -1.998583 -0.022803 2 6 0 -2.430165 -2.685907 -0.013351 3 6 0 -3.738324 -2.013494 -0.100986 4 6 0 -3.738264 -0.527717 -0.034200 5 6 0 -2.430050 0.144591 -0.121829 6 6 0 -1.272242 -0.542828 -0.112364 7 1 0 -0.305481 -2.495278 0.035120 8 1 0 -2.447708 -3.773797 0.049096 9 1 0 -2.447502 1.232482 -0.184284 10 1 0 -0.305381 -0.046211 -0.170278 11 6 0 -4.862126 -2.733696 -0.250720 12 6 0 -4.862003 0.192583 0.115532 13 1 0 -4.874380 1.270954 0.163037 14 1 0 -5.845635 -0.244060 0.204547 15 1 0 -4.874598 -3.812065 -0.298225 16 1 0 -5.845719 -2.296967 -0.339737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346534 0.000000 3 C 2.467306 1.473465 0.000000 4 C 2.871332 2.523755 1.487277 0.000000 5 C 2.437905 2.832576 2.523756 1.473466 0.000000 6 C 1.458508 2.437905 2.871332 2.467307 1.346534 7 H 1.088486 2.133769 3.469157 3.957284 3.392246 8 H 2.130290 1.089822 2.187895 3.494211 3.922154 9 H 3.441940 3.922154 3.494212 2.187896 1.089822 10 H 2.183676 3.392246 3.957284 3.469157 2.133769 11 C 3.671400 2.443985 1.343147 2.485214 3.770430 12 C 4.207886 3.770432 2.485219 1.343147 2.443981 13 H 4.868200 4.654251 3.485388 2.136558 2.706399 14 H 4.903613 4.204228 2.768575 2.139737 3.453085 15 H 4.042415 2.706407 2.136558 3.485385 4.654252 16 H 4.594086 3.453087 2.139737 2.768568 4.204223 6 7 8 9 10 6 C 0.000000 7 H 2.183676 0.000000 8 H 3.441940 2.494782 0.000000 9 H 2.130290 4.304949 5.011716 0.000000 10 H 1.088486 2.457665 4.304949 2.494782 0.000000 11 C 4.207887 4.571822 2.645963 4.643855 5.290839 12 C 3.671397 5.290837 4.643857 2.645958 4.571818 13 H 4.042406 5.922474 5.599217 2.451907 4.766737 14 H 4.594085 5.982474 4.901951 3.725408 5.556443 15 H 4.868206 4.766747 2.451917 5.599217 5.922481 16 H 4.903611 5.556445 3.725413 4.901944 5.982472 11 12 13 14 15 11 C 0.000000 12 C 2.949110 0.000000 13 H 4.025986 1.079488 0.000000 14 H 2.715298 1.079866 1.800090 0.000000 15 H 1.079487 4.025986 5.103905 3.731803 0.000000 16 H 1.079867 2.715295 3.731801 2.123835 1.800090 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.845215 -0.725974 0.069083 2 6 0 0.687380 -1.412646 0.101504 3 6 0 -0.620806 -0.743591 -0.008548 4 6 0 -0.620808 0.743588 0.008546 5 6 0 0.687379 1.412645 -0.101508 6 6 0 1.845215 0.725975 -0.069080 7 1 0 2.812056 -1.220416 0.143569 8 1 0 0.669883 -2.497842 0.200274 9 1 0 0.669881 2.497841 -0.200286 10 1 0 2.812055 1.220418 -0.143563 11 6 0 -1.744580 -1.468441 -0.134125 12 6 0 -1.744577 1.468443 0.134127 13 1 0 -1.756998 2.547799 0.145566 14 1 0 -2.728190 1.034979 0.237688 15 1 0 -1.757007 -2.547796 -0.145564 16 1 0 -2.728191 -1.034972 -0.237684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2095650 2.3565740 1.3667506 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6987827714 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873037148349E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 1.0035 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 0.000221115 0.000011448 0.000049714 2 6 -0.000181224 -0.000247138 -0.000037194 3 6 -0.000028737 -0.000068979 0.000066039 4 6 -0.000027451 0.000070097 -0.000066039 5 6 -0.000181153 0.000246589 0.000037149 6 6 0.000220979 -0.000011479 -0.000049706 7 1 0.000081296 -0.000055943 -0.000080759 8 1 -0.000034387 -0.000015455 0.000033369 9 1 -0.000034473 0.000015464 -0.000033222 10 1 0.000081341 0.000055954 0.000080699 11 6 -0.000074808 -0.000033972 0.000077221 12 6 -0.000075063 0.000033514 -0.000077347 13 1 0.000014762 0.000021086 0.000048268 14 1 0.000001393 -0.000000646 0.000000358 15 1 0.000014853 -0.000021143 -0.000048247 16 1 0.000001558 0.000000603 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247138 RMS 0.000089238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357199 RMS 0.000078537 Search for a local minimum. Step number 5 out of a maximum of 82 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 2 3 4 5 DE= -5.95D-06 DEPred=-6.33D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.2808D+00 4.8054D-02 Trust test= 9.39D-01 RLast= 1.60D-02 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00922 0.01487 0.01529 0.01882 0.01915 Eigenvalues --- 0.01990 0.02009 0.02080 0.02195 0.02440 Eigenvalues --- 0.03148 0.03148 0.03252 0.13936 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16122 0.21997 0.22383 0.24330 0.24998 Eigenvalues --- 0.25180 0.33844 0.34619 0.34867 0.34953 Eigenvalues --- 0.34986 0.35087 0.36788 0.37188 0.37230 Eigenvalues --- 0.37230 0.37444 0.41409 0.53141 0.61957 Eigenvalues --- 0.70382 0.83668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.79622318D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94165 0.05835 Iteration 1 RMS(Cart)= 0.00225772 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54458 0.00036 0.00011 0.00018 0.00029 2.54487 R2 2.75618 0.00023 0.00012 0.00015 0.00026 2.75644 R3 2.05694 0.00009 0.00002 0.00019 0.00021 2.05715 R4 2.78444 0.00011 0.00003 0.00011 0.00014 2.78458 R5 2.05947 0.00002 0.00003 -0.00007 -0.00004 2.05942 R6 2.81055 0.00019 0.00009 0.00006 0.00015 2.81070 R7 2.53818 0.00007 0.00003 -0.00004 -0.00001 2.53817 R8 2.78445 0.00011 0.00003 0.00011 0.00013 2.78458 R9 2.53818 0.00008 0.00003 -0.00004 -0.00001 2.53817 R10 2.54458 0.00036 0.00011 0.00018 0.00029 2.54487 R11 2.05946 0.00002 0.00003 -0.00007 -0.00004 2.05942 R12 2.05694 0.00009 0.00002 0.00019 0.00021 2.05715 R13 2.03994 0.00002 -0.00001 0.00007 0.00007 2.04000 R14 2.04065 0.00000 0.00001 -0.00005 -0.00004 2.04061 R15 2.03994 0.00002 -0.00001 0.00007 0.00007 2.04000 R16 2.04065 0.00000 0.00001 -0.00005 -0.00004 2.04061 A1 2.10591 -0.00003 -0.00002 0.00005 0.00004 2.10595 A2 2.12996 0.00000 0.00001 -0.00010 -0.00009 2.12987 A3 2.04731 0.00002 0.00000 0.00004 0.00005 2.04736 A4 2.12947 -0.00001 0.00000 0.00003 0.00003 2.12950 A5 2.12208 0.00004 0.00001 0.00016 0.00017 2.12225 A6 2.03159 -0.00003 -0.00001 -0.00019 -0.00020 2.03139 A7 2.04113 0.00004 0.00001 0.00020 0.00021 2.04134 A8 2.09990 -0.00005 -0.00004 -0.00007 -0.00010 2.09980 A9 2.14207 0.00001 0.00003 -0.00014 -0.00011 2.14196 A10 2.04113 0.00004 0.00001 0.00020 0.00021 2.04134 A11 2.14208 0.00001 0.00003 -0.00015 -0.00012 2.14196 A12 2.09989 -0.00005 -0.00004 -0.00006 -0.00010 2.09979 A13 2.12947 -0.00001 0.00000 0.00003 0.00003 2.12950 A14 2.03159 -0.00003 -0.00001 -0.00019 -0.00020 2.03139 A15 2.12208 0.00004 0.00001 0.00016 0.00017 2.12225 A16 2.10591 -0.00003 -0.00002 0.00006 0.00004 2.10595 A17 2.04731 0.00002 0.00000 0.00004 0.00005 2.04736 A18 2.12996 0.00000 0.00001 -0.00010 -0.00009 2.12987 A19 2.15343 -0.00001 0.00001 -0.00012 -0.00011 2.15332 A20 2.15848 0.00001 0.00002 -0.00005 -0.00003 2.15845 A21 1.97127 0.00001 -0.00002 0.00016 0.00014 1.97141 A22 2.15343 -0.00001 0.00001 -0.00012 -0.00011 2.15332 A23 2.15848 0.00001 0.00002 -0.00005 -0.00003 2.15845 A24 1.97128 0.00001 -0.00002 0.00016 0.00014 1.97141 D1 0.00732 0.00001 -0.00018 0.00131 0.00113 0.00845 D2 3.13731 0.00003 -0.00012 0.00166 0.00154 3.13885 D3 -3.13421 0.00002 -0.00020 0.00176 0.00156 -3.13265 D4 -0.00423 0.00004 -0.00013 0.00211 0.00197 -0.00225 D5 0.05659 -0.00004 0.00028 -0.00310 -0.00282 0.05377 D6 -3.08506 -0.00005 0.00029 -0.00352 -0.00323 -3.08829 D7 -3.08506 -0.00005 0.00029 -0.00352 -0.00323 -3.08829 D8 0.05648 -0.00005 0.00030 -0.00395 -0.00364 0.05284 D9 -0.12639 0.00003 0.00001 0.00202 0.00203 -0.12436 D10 3.00137 0.00001 -0.00006 0.00151 0.00145 3.00282 D11 3.02624 0.00001 -0.00005 0.00169 0.00164 3.02787 D12 -0.12919 0.00000 -0.00013 0.00118 0.00106 -0.12813 D13 0.17951 -0.00004 0.00008 -0.00359 -0.00352 0.17600 D14 -2.94788 -0.00003 0.00016 -0.00308 -0.00292 -2.95080 D15 -2.94789 -0.00003 0.00016 -0.00308 -0.00292 -2.95081 D16 0.20790 -0.00001 0.00023 -0.00256 -0.00233 0.20558 D17 0.01715 -0.00003 0.00003 -0.00091 -0.00088 0.01628 D18 -3.12039 0.00001 0.00020 -0.00030 -0.00010 -3.12049 D19 -3.13909 -0.00005 -0.00005 -0.00144 -0.00149 -3.14058 D20 0.00655 -0.00001 0.00012 -0.00083 -0.00071 0.00584 D21 -0.12640 0.00003 0.00001 0.00202 0.00204 -0.12436 D22 3.02623 0.00001 -0.00005 0.00169 0.00164 3.02787 D23 3.00136 0.00001 -0.00006 0.00152 0.00146 3.00282 D24 -0.12920 0.00000 -0.00013 0.00119 0.00106 -0.12814 D25 -3.13910 -0.00005 -0.00005 -0.00144 -0.00149 -3.14058 D26 0.00655 -0.00001 0.00012 -0.00083 -0.00071 0.00584 D27 0.01716 -0.00003 0.00003 -0.00091 -0.00088 0.01628 D28 -3.12039 0.00001 0.00020 -0.00030 -0.00010 -3.12049 D29 0.00733 0.00001 -0.00018 0.00131 0.00113 0.00846 D30 -3.13421 0.00002 -0.00020 0.00176 0.00156 -3.13265 D31 3.13732 0.00003 -0.00012 0.00166 0.00154 3.13886 D32 -0.00422 0.00004 -0.00013 0.00210 0.00197 -0.00225 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.007985 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-1.049983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272038 -1.998742 -0.024272 2 6 0 -2.430054 -2.686108 -0.014574 3 6 0 -3.738342 -2.013557 -0.100412 4 6 0 -3.738281 -0.527650 -0.034773 5 6 0 -2.429936 0.144792 -0.120604 6 6 0 -1.271977 -0.542669 -0.110897 7 1 0 -0.305097 -2.495756 0.030894 8 1 0 -2.447786 -3.774015 0.047123 9 1 0 -2.447578 1.232700 -0.182306 10 1 0 -0.304994 -0.045736 -0.166056 11 6 0 -4.862355 -2.733801 -0.248286 12 6 0 -4.862234 0.192689 0.113097 13 1 0 -4.874478 1.271075 0.161089 14 1 0 -5.845977 -0.243946 0.200656 15 1 0 -4.874691 -3.812187 -0.296277 16 1 0 -5.846062 -2.297084 -0.335849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346687 0.000000 3 C 2.467523 1.473537 0.000000 4 C 2.871685 2.524046 1.487357 0.000000 5 C 2.438186 2.832885 2.524046 1.473537 0.000000 6 C 1.458648 2.438186 2.871685 2.467524 1.346687 7 H 1.088596 2.133950 3.469428 3.957841 3.392696 8 H 2.130510 1.089799 2.187810 3.494420 3.922436 9 H 3.442251 3.922436 3.494419 2.187810 1.089799 10 H 2.183921 3.392696 3.957841 3.469428 2.133950 11 C 3.671630 2.443969 1.343139 2.485203 3.770844 12 C 4.208414 3.770845 2.485204 1.343139 2.443968 13 H 4.868639 4.654607 3.485398 2.136520 2.706224 14 H 4.904164 4.204642 2.768446 2.139696 3.453066 15 H 4.042483 2.706226 2.136520 3.485397 4.654607 16 H 4.594320 3.453066 2.139696 2.768444 4.204641 6 7 8 9 10 6 C 0.000000 7 H 2.183921 0.000000 8 H 3.442251 2.495061 0.000000 9 H 2.130510 4.305469 5.011969 0.000000 10 H 1.088596 2.457923 4.305469 2.495061 0.000000 11 C 4.208414 4.572003 2.645648 4.644205 5.291691 12 C 3.671630 5.291690 4.644206 2.645647 4.572002 13 H 4.042482 5.923277 5.599532 2.451375 4.766676 14 H 4.594320 5.983379 4.902312 3.725085 5.556641 15 H 4.868640 4.766678 2.451376 5.599531 5.923278 16 H 4.904164 5.556641 3.725086 4.902310 5.983379 11 12 13 14 15 11 C 0.000000 12 C 2.948719 0.000000 13 H 4.025764 1.079523 0.000000 14 H 2.714488 1.079846 1.800184 0.000000 15 H 1.079523 4.025764 5.103796 3.731312 0.000000 16 H 1.079846 2.714487 3.731311 2.122078 1.800184 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.845456 -0.726192 0.067516 2 6 0 0.687469 -1.412902 0.100086 3 6 0 -0.620848 -0.743635 -0.008079 4 6 0 -0.620848 0.743634 0.008078 5 6 0 0.687468 1.412902 -0.100088 6 6 0 1.845456 0.726192 -0.067514 7 1 0 2.812418 -1.221054 0.139187 8 1 0 0.669782 -2.498154 0.197951 9 1 0 0.669781 2.498154 -0.197957 10 1 0 2.812418 1.221055 -0.139183 11 6 0 -1.744831 -1.468447 -0.131899 12 6 0 -1.744830 1.468448 0.131900 13 1 0 -1.757120 2.547833 0.143980 14 1 0 -2.728556 1.034928 0.233945 15 1 0 -1.757121 -2.547833 -0.143979 16 1 0 -2.728556 -1.034927 -0.233942 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2096026 2.3563532 1.3664227 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6926215430 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873021375236E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0035 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 0.000083474 0.000015414 0.000049401 2 6 -0.000073255 -0.000076335 -0.000018860 3 6 0.000050199 -0.000010545 0.000006403 4 6 0.000050538 0.000010708 -0.000006415 5 6 -0.000073316 0.000076146 0.000018860 6 6 0.000083461 -0.000015434 -0.000049403 7 1 0.000020025 -0.000015777 -0.000039343 8 1 -0.000007488 -0.000017332 -0.000003046 9 1 -0.000007476 0.000017445 0.000003109 10 1 0.000020042 0.000015801 0.000039311 11 6 -0.000058849 -0.000068034 0.000029745 12 6 -0.000058891 0.000067948 -0.000029745 13 1 -0.000001659 0.000006699 0.000006111 14 1 -0.000012591 0.000004893 -0.000005169 15 1 -0.000001641 -0.000006704 -0.000006119 16 1 -0.000012574 -0.000004893 0.000005159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083474 RMS 0.000038572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122144 RMS 0.000034982 Search for a local minimum. Step number 6 out of a maximum of 82 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 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.05D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.2808D+00 3.3514D-02 Trust test= 1.50D+00 RLast= 1.12D-02 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00374 0.01487 0.01610 0.01875 0.01915 Eigenvalues --- 0.01990 0.02039 0.02142 0.02296 0.02440 Eigenvalues --- 0.03148 0.03148 0.03403 0.13972 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16134 0.21998 0.22397 0.24333 0.24998 Eigenvalues --- 0.25629 0.33845 0.34685 0.34953 0.34986 Eigenvalues --- 0.35054 0.35299 0.36911 0.37230 0.37230 Eigenvalues --- 0.37273 0.37477 0.41104 0.53142 0.61957 Eigenvalues --- 0.68088 0.82777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.28910462D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06497 -0.99292 -0.07205 Iteration 1 RMS(Cart)= 0.00545737 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.00012 0.00018 0.00002 0.00019 2.54506 R2 2.75644 0.00007 0.00014 -0.00009 0.00005 2.75650 R3 2.05715 0.00002 0.00020 -0.00002 0.00018 2.05733 R4 2.78458 0.00003 0.00011 -0.00005 0.00006 2.78464 R5 2.05942 0.00002 -0.00008 0.00005 -0.00003 2.05939 R6 2.81070 0.00012 0.00005 0.00030 0.00035 2.81105 R7 2.53817 0.00010 -0.00005 0.00011 0.00006 2.53822 R8 2.78458 0.00003 0.00011 -0.00005 0.00006 2.78464 R9 2.53817 0.00010 -0.00005 0.00011 0.00006 2.53822 R10 2.54487 0.00012 0.00018 0.00002 0.00019 2.54506 R11 2.05942 0.00002 -0.00008 0.00005 -0.00003 2.05939 R12 2.05715 0.00002 0.00020 -0.00002 0.00018 2.05733 R13 2.04000 0.00001 0.00008 0.00001 0.00009 2.04009 R14 2.04061 0.00001 -0.00005 0.00003 -0.00002 2.04059 R15 2.04000 0.00001 0.00008 0.00001 0.00009 2.04009 R16 2.04061 0.00001 -0.00005 0.00003 -0.00002 2.04059 A1 2.10595 0.00000 0.00006 0.00005 0.00011 2.10606 A2 2.12987 0.00000 -0.00011 -0.00005 -0.00015 2.12972 A3 2.04736 0.00001 0.00005 -0.00001 0.00004 2.04740 A4 2.12950 0.00000 0.00003 0.00009 0.00011 2.12961 A5 2.12225 0.00001 0.00017 -0.00006 0.00011 2.12236 A6 2.03139 -0.00001 -0.00020 -0.00003 -0.00022 2.03117 A7 2.04134 0.00001 0.00021 0.00011 0.00032 2.04165 A8 2.09980 -0.00005 -0.00007 -0.00030 -0.00036 2.09943 A9 2.14196 0.00004 -0.00015 0.00019 0.00005 2.14200 A10 2.04134 0.00001 0.00021 0.00011 0.00032 2.04165 A11 2.14196 0.00004 -0.00016 0.00019 0.00004 2.14200 A12 2.09979 -0.00005 -0.00006 -0.00030 -0.00036 2.09944 A13 2.12950 0.00000 0.00003 0.00009 0.00011 2.12961 A14 2.03139 -0.00001 -0.00020 -0.00003 -0.00022 2.03117 A15 2.12225 0.00001 0.00017 -0.00006 0.00011 2.12236 A16 2.10595 0.00000 0.00006 0.00005 0.00011 2.10606 A17 2.04736 0.00001 0.00005 -0.00001 0.00004 2.04740 A18 2.12987 0.00000 -0.00011 -0.00005 -0.00015 2.12972 A19 2.15332 0.00000 -0.00013 0.00005 -0.00008 2.15324 A20 2.15845 0.00001 -0.00005 0.00017 0.00012 2.15856 A21 1.97141 -0.00001 0.00018 -0.00021 -0.00004 1.97137 A22 2.15332 0.00000 -0.00012 0.00005 -0.00008 2.15324 A23 2.15845 0.00001 -0.00005 0.00017 0.00012 2.15856 A24 1.97141 -0.00001 0.00017 -0.00021 -0.00004 1.97137 D1 0.00845 0.00000 0.00143 -0.00002 0.00141 0.00986 D2 3.13885 0.00001 0.00179 -0.00004 0.00174 3.14060 D3 -3.13265 0.00001 0.00191 0.00066 0.00256 -3.13009 D4 -0.00225 0.00001 0.00227 0.00063 0.00290 0.00065 D5 0.05377 -0.00001 -0.00335 -0.00124 -0.00459 0.04918 D6 -3.08829 -0.00002 -0.00380 -0.00189 -0.00569 -3.09398 D7 -3.08829 -0.00002 -0.00380 -0.00189 -0.00569 -3.09398 D8 0.05284 -0.00003 -0.00426 -0.00254 -0.00679 0.04604 D9 -0.12436 0.00002 0.00215 0.00240 0.00455 -0.11981 D10 3.00282 0.00002 0.00162 0.00297 0.00459 3.00742 D11 3.02787 0.00001 0.00181 0.00242 0.00423 3.03210 D12 -0.12813 0.00002 0.00128 0.00299 0.00427 -0.12386 D13 0.17600 -0.00003 -0.00384 -0.00347 -0.00731 0.16869 D14 -2.95080 -0.00003 -0.00330 -0.00405 -0.00735 -2.95816 D15 -2.95081 -0.00003 -0.00330 -0.00405 -0.00735 -2.95816 D16 0.20558 -0.00003 -0.00276 -0.00463 -0.00740 0.19818 D17 0.01628 -0.00001 -0.00097 0.00034 -0.00063 0.01564 D18 -3.12049 -0.00001 -0.00035 -0.00052 -0.00087 -3.12136 D19 -3.14058 0.00000 -0.00153 0.00095 -0.00058 -3.14116 D20 0.00584 -0.00001 -0.00091 0.00009 -0.00082 0.00502 D21 -0.12436 0.00002 0.00215 0.00240 0.00455 -0.11981 D22 3.02787 0.00001 0.00181 0.00242 0.00423 3.03210 D23 3.00282 0.00002 0.00163 0.00297 0.00460 3.00742 D24 -0.12814 0.00002 0.00129 0.00299 0.00428 -0.12386 D25 -3.14058 0.00000 -0.00153 0.00095 -0.00058 -3.14116 D26 0.00584 -0.00001 -0.00091 0.00009 -0.00082 0.00502 D27 0.01628 -0.00001 -0.00097 0.00034 -0.00063 0.01564 D28 -3.12049 -0.00001 -0.00035 -0.00052 -0.00087 -3.12136 D29 0.00846 0.00000 0.00143 -0.00003 0.00140 0.00986 D30 -3.13265 0.00001 0.00190 0.00065 0.00256 -3.13009 D31 3.13886 0.00001 0.00178 -0.00005 0.00174 3.14060 D32 -0.00225 0.00001 0.00226 0.00063 0.00289 0.00065 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.017903 0.001800 NO RMS Displacement 0.005457 0.001200 NO Predicted change in Energy=-1.107029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271677 -1.998938 -0.027432 2 6 0 -2.429774 -2.686372 -0.018052 3 6 0 -3.738293 -2.013678 -0.099714 4 6 0 -3.738230 -0.527524 -0.035468 5 6 0 -2.429654 0.145058 -0.117124 6 6 0 -1.271615 -0.542475 -0.107740 7 1 0 -0.304588 -2.496452 0.022303 8 1 0 -2.447552 -3.774432 0.040581 9 1 0 -2.447340 1.233119 -0.175755 10 1 0 -0.304484 -0.045043 -0.157471 11 6 0 -4.862720 -2.734307 -0.242758 12 6 0 -4.862600 0.193195 0.107568 13 1 0 -4.874669 1.271653 0.155005 14 1 0 -5.846863 -0.243011 0.191183 15 1 0 -4.874874 -3.812764 -0.290195 16 1 0 -5.846947 -2.298022 -0.326378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.467720 1.473570 0.000000 4 C 2.872109 2.524477 1.487541 0.000000 5 C 2.438376 2.833163 2.524476 1.473569 0.000000 6 C 1.458676 2.438376 2.872109 2.467719 1.346790 7 H 1.088693 2.134037 3.469624 3.958524 3.393069 8 H 2.130654 1.089783 2.187681 3.494859 3.922702 9 H 3.442438 3.922702 3.494858 2.187680 1.089783 10 H 2.184051 3.393069 3.958523 3.469624 2.134037 11 C 3.671883 2.443771 1.343169 2.485424 3.771781 12 C 4.209323 3.771780 2.485421 1.343169 2.443773 13 H 4.869456 4.655472 3.485632 2.136542 2.705803 14 H 4.905446 4.205982 2.768745 2.139778 3.452965 15 H 4.042529 2.705796 2.136542 3.485634 4.655471 16 H 4.594771 3.452963 2.139778 2.768750 4.205987 6 7 8 9 10 6 C 0.000000 7 H 2.184051 0.000000 8 H 3.442437 2.495168 0.000000 9 H 2.130654 4.305846 5.012221 0.000000 10 H 1.088694 2.457991 4.305845 2.495168 0.000000 11 C 4.209322 4.572024 2.644839 4.645322 5.293102 12 C 3.671885 5.293103 4.645320 2.644843 4.572026 13 H 4.042535 5.924683 5.600621 2.450064 4.766332 14 H 4.594772 5.985259 4.903970 3.724293 5.556862 15 H 4.869452 4.766325 2.450056 5.600621 5.924678 16 H 4.905448 5.556861 3.724289 4.903976 5.985261 11 12 13 14 15 11 C 0.000000 12 C 2.948388 0.000000 13 H 4.025677 1.079569 0.000000 14 H 2.713558 1.079834 1.800188 0.000000 15 H 1.079569 4.025677 5.103871 3.730901 0.000000 16 H 1.079833 2.713561 3.730903 2.119184 1.800189 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.845759 -0.726503 0.064245 2 6 0 0.687691 -1.413298 0.096388 3 6 0 -0.620857 -0.743732 -0.007499 4 6 0 -0.620856 0.743734 0.007500 5 6 0 0.687692 1.413299 -0.096387 6 6 0 1.845760 0.726503 -0.064246 7 1 0 2.812869 -1.222056 0.130423 8 1 0 0.669959 -2.498820 0.191018 9 1 0 0.669960 2.498821 -0.191015 10 1 0 2.812870 1.222055 -0.130426 11 6 0 -1.745254 -1.468749 -0.126598 12 6 0 -1.745256 1.468748 0.126597 13 1 0 -1.757370 2.548185 0.138296 14 1 0 -2.729500 1.035508 0.224614 15 1 0 -1.757363 -2.548187 -0.138298 16 1 0 -2.729500 -1.035514 -0.224615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2096601 2.3563009 1.3658030 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6852797736 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873006730354E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 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 0.000005431 -0.000018032 0.000002253 2 6 -0.000003974 0.000059987 -0.000024417 3 6 0.000068384 0.000100453 0.000005870 4 6 0.000067600 -0.000101426 -0.000005887 5 6 -0.000004114 -0.000059645 0.000024451 6 6 0.000005593 0.000018024 -0.000002270 7 1 -0.000026813 0.000019075 0.000042234 8 1 0.000019027 -0.000024039 -0.000039062 9 1 0.000019134 0.000024158 0.000039008 10 1 -0.000026842 -0.000019066 -0.000042206 11 6 -0.000043188 -0.000073459 0.000040604 12 6 -0.000043113 0.000073862 -0.000040557 13 1 -0.000006144 -0.000013627 -0.000005809 14 1 -0.000012316 -0.000002488 0.000006742 15 1 -0.000006213 0.000013690 0.000005822 16 1 -0.000012452 0.000002532 -0.000006775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101426 RMS 0.000037711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078309 RMS 0.000022005 Search for a local minimum. Step number 7 out of a maximum of 82 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 2 3 4 5 6 7 DE= -1.46D-06 DEPred=-1.11D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 1.2808D+00 7.0325D-02 Trust test= 1.32D+00 RLast= 2.34D-02 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.01487 0.01713 0.01915 0.01923 Eigenvalues --- 0.01990 0.02094 0.02171 0.02440 0.02973 Eigenvalues --- 0.03148 0.03148 0.03447 0.13951 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16337 0.21998 0.22497 0.24341 0.24998 Eigenvalues --- 0.25633 0.33848 0.34953 0.34968 0.34986 Eigenvalues --- 0.35046 0.35380 0.37006 0.37230 0.37230 Eigenvalues --- 0.37392 0.37582 0.41432 0.53145 0.61957 Eigenvalues --- 0.69844 0.84601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.09525643D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34841 -0.15165 -0.15614 -0.04062 Iteration 1 RMS(Cart)= 0.00535429 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 -0.00004 0.00005 -0.00002 0.00003 2.54509 R2 2.75650 -0.00003 -0.00001 -0.00009 -0.00010 2.75640 R3 2.05733 -0.00003 0.00009 -0.00003 0.00006 2.05740 R4 2.78464 -0.00001 0.00003 0.00000 0.00003 2.78467 R5 2.05939 0.00002 -0.00004 0.00004 0.00000 2.05940 R6 2.81105 -0.00005 0.00009 -0.00012 -0.00003 2.81102 R7 2.53822 0.00008 0.00000 0.00005 0.00004 2.53826 R8 2.78464 -0.00001 0.00003 0.00000 0.00003 2.78467 R9 2.53822 0.00008 0.00000 0.00005 0.00004 2.53826 R10 2.54506 -0.00004 0.00005 -0.00002 0.00003 2.54509 R11 2.05939 0.00002 -0.00004 0.00005 0.00001 2.05940 R12 2.05733 -0.00003 0.00009 -0.00003 0.00006 2.05740 R13 2.04009 -0.00001 0.00005 -0.00001 0.00004 2.04013 R14 2.04059 0.00001 -0.00002 0.00001 -0.00001 2.04058 R15 2.04009 -0.00001 0.00005 -0.00001 0.00004 2.04012 R16 2.04059 0.00001 -0.00002 0.00001 -0.00001 2.04058 A1 2.10606 -0.00001 0.00006 0.00000 0.00006 2.10612 A2 2.12972 0.00001 -0.00008 -0.00001 -0.00009 2.12963 A3 2.04740 0.00000 0.00002 0.00001 0.00003 2.04743 A4 2.12961 0.00001 0.00005 0.00014 0.00018 2.12979 A5 2.12236 -0.00003 0.00006 -0.00014 -0.00008 2.12228 A6 2.03117 0.00001 -0.00011 0.00001 -0.00010 2.03107 A7 2.04165 -0.00001 0.00015 0.00016 0.00030 2.04195 A8 2.09943 -0.00001 -0.00012 -0.00014 -0.00026 2.09918 A9 2.14200 0.00002 -0.00003 -0.00002 -0.00004 2.14197 A10 2.04165 -0.00001 0.00015 0.00016 0.00030 2.04195 A11 2.14200 0.00002 -0.00003 -0.00002 -0.00004 2.14196 A12 2.09944 -0.00001 -0.00012 -0.00014 -0.00026 2.09918 A13 2.12961 0.00001 0.00005 0.00014 0.00018 2.12979 A14 2.03117 0.00001 -0.00011 0.00001 -0.00010 2.03107 A15 2.12236 -0.00003 0.00006 -0.00014 -0.00008 2.12228 A16 2.10606 -0.00001 0.00006 0.00000 0.00006 2.10612 A17 2.04740 0.00000 0.00002 0.00001 0.00003 2.04743 A18 2.12972 0.00001 -0.00008 -0.00001 -0.00009 2.12963 A19 2.15324 0.00001 -0.00005 0.00005 -0.00001 2.15323 A20 2.15856 0.00000 0.00002 0.00005 0.00007 2.15864 A21 1.97137 -0.00001 0.00003 -0.00010 -0.00007 1.97131 A22 2.15324 0.00001 -0.00005 0.00005 -0.00001 2.15324 A23 2.15856 0.00000 0.00002 0.00005 0.00007 2.15864 A24 1.97137 -0.00001 0.00003 -0.00010 -0.00007 1.97131 D1 0.00986 -0.00001 0.00084 -0.00020 0.00064 0.01050 D2 3.14060 -0.00001 0.00099 0.00017 0.00117 -3.14142 D3 -3.13009 -0.00002 0.00134 -0.00046 0.00087 -3.12922 D4 0.00065 -0.00002 0.00149 -0.00010 0.00140 0.00204 D5 0.04918 0.00001 -0.00235 -0.00134 -0.00368 0.04550 D6 -3.09398 0.00002 -0.00282 -0.00108 -0.00390 -3.09788 D7 -3.09398 0.00002 -0.00282 -0.00108 -0.00390 -3.09788 D8 0.04604 0.00002 -0.00330 -0.00083 -0.00412 0.04192 D9 -0.11981 0.00002 0.00198 0.00304 0.00502 -0.11479 D10 3.00742 0.00002 0.00193 0.00321 0.00514 3.01255 D11 3.03210 0.00002 0.00183 0.00269 0.00453 3.03662 D12 -0.12386 0.00002 0.00178 0.00286 0.00464 -0.11922 D13 0.16869 -0.00002 -0.00329 -0.00432 -0.00761 0.16108 D14 -2.95816 -0.00003 -0.00325 -0.00449 -0.00773 -2.96589 D15 -2.95816 -0.00003 -0.00324 -0.00449 -0.00773 -2.96589 D16 0.19818 -0.00003 -0.00320 -0.00466 -0.00785 0.19033 D17 0.01564 0.00000 -0.00041 -0.00013 -0.00054 0.01510 D18 -3.12136 0.00000 -0.00046 0.00007 -0.00039 -3.12175 D19 -3.14116 0.00001 -0.00046 0.00005 -0.00041 -3.14158 D20 0.00502 0.00001 -0.00051 0.00025 -0.00026 0.00475 D21 -0.11981 0.00002 0.00198 0.00304 0.00502 -0.11479 D22 3.03210 0.00002 0.00183 0.00270 0.00453 3.03663 D23 3.00742 0.00002 0.00193 0.00321 0.00514 3.01256 D24 -0.12386 0.00002 0.00179 0.00286 0.00465 -0.11921 D25 -3.14116 0.00001 -0.00046 0.00005 -0.00041 -3.14158 D26 0.00502 0.00001 -0.00051 0.00025 -0.00026 0.00476 D27 0.01564 0.00000 -0.00041 -0.00013 -0.00054 0.01510 D28 -3.12136 0.00000 -0.00046 0.00007 -0.00039 -3.12175 D29 0.00986 -0.00001 0.00084 -0.00020 0.00064 0.01050 D30 -3.13009 -0.00002 0.00134 -0.00046 0.00087 -3.12922 D31 3.14060 -0.00001 0.00099 0.00017 0.00116 -3.14143 D32 0.00065 -0.00002 0.00149 -0.00010 0.00139 0.00204 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017728 0.001800 NO RMS Displacement 0.005354 0.001200 NO Predicted change in Energy=-6.508620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271335 -1.999075 -0.030486 2 6 0 -2.429457 -2.686506 -0.021851 3 6 0 -3.738203 -2.013697 -0.099078 4 6 0 -3.738139 -0.527503 -0.036103 5 6 0 -2.429336 0.145192 -0.113323 6 6 0 -1.271272 -0.542339 -0.104688 7 1 0 -0.304187 -2.496939 0.015175 8 1 0 -2.447119 -3.774750 0.033339 9 1 0 -2.446905 1.233437 -0.168506 10 1 0 -0.304082 -0.044557 -0.150347 11 6 0 -4.863105 -2.734605 -0.237099 12 6 0 -4.862985 0.193493 0.101909 13 1 0 -4.875058 1.271996 0.148751 14 1 0 -5.847676 -0.242435 0.181801 15 1 0 -4.875261 -3.813107 -0.283942 16 1 0 -5.847760 -2.298599 -0.316998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346805 0.000000 3 C 2.467865 1.473584 0.000000 4 C 2.872400 2.524707 1.487528 0.000000 5 C 2.438382 2.833175 2.524705 1.473583 0.000000 6 C 1.458624 2.438382 2.872399 2.467865 1.346805 7 H 1.088728 2.134029 3.469732 3.958956 3.393173 8 H 2.130625 1.089786 2.187633 3.495163 3.922724 9 H 3.442405 3.922724 3.495162 2.187631 1.089785 10 H 2.184052 3.393173 3.958955 3.469731 2.134029 11 C 3.672126 2.443621 1.343191 2.485406 3.772503 12 C 4.210087 3.772501 2.485401 1.343191 2.443625 13 H 4.870200 4.656158 3.485633 2.136575 2.705536 14 H 4.906500 4.207038 2.768779 2.139834 3.452883 15 H 4.042677 2.705527 2.136575 3.485637 4.656156 16 H 4.595158 3.452880 2.139834 2.768788 4.207044 6 7 8 9 10 6 C 0.000000 7 H 2.184052 0.000000 8 H 3.442404 2.495052 0.000000 9 H 2.130626 4.305890 5.012253 0.000000 10 H 1.088728 2.457962 4.305890 2.495053 0.000000 11 C 4.210086 4.572074 2.644244 4.646298 5.294202 12 C 3.672129 5.294203 4.646295 2.644249 4.572078 13 H 4.042686 5.925840 5.601594 2.449095 4.766192 14 H 4.595159 5.986720 4.905413 3.723729 5.557059 15 H 4.870194 4.766181 2.449084 5.601594 5.925833 16 H 4.906503 5.557057 3.723723 4.905421 5.986722 11 12 13 14 15 11 C 0.000000 12 C 2.947657 0.000000 13 H 4.025155 1.079588 0.000000 14 H 2.712152 1.079829 1.800161 0.000000 15 H 1.079588 4.025156 5.103479 3.729907 0.000000 16 H 1.079829 2.712156 3.729910 2.115801 1.800162 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846036 -0.726749 0.061096 2 6 0 0.687943 -1.413570 0.092397 3 6 0 -0.620832 -0.743729 -0.006968 4 6 0 -0.620830 0.743733 0.006969 5 6 0 0.687944 1.413571 -0.092394 6 6 0 1.846037 0.726748 -0.061098 7 1 0 2.813205 -1.222796 0.123145 8 1 0 0.670327 -2.499403 0.183440 9 1 0 0.670329 2.499405 -0.183431 10 1 0 2.813206 1.222794 -0.123150 11 6 0 -1.745703 -1.468843 -0.121138 12 6 0 -1.745706 1.468841 0.121136 13 1 0 -1.757825 2.548302 0.132392 14 1 0 -2.730378 1.035742 0.215363 15 1 0 -1.757814 -2.548304 -0.132394 16 1 0 -2.730377 -1.035751 -0.215367 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2103893 2.3562305 1.3653131 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6832430914 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872997218692E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0035 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 -0.000001113 -0.000041164 0.000011641 2 6 -0.000008489 0.000089383 -0.000008915 3 6 0.000089133 0.000096325 -0.000019087 4 6 0.000087828 -0.000097734 0.000019058 5 6 -0.000008578 -0.000088794 0.000008970 6 6 -0.000000907 0.000041177 -0.000011664 7 1 -0.000038870 0.000029383 0.000073524 8 1 0.000023963 -0.000028667 -0.000063029 9 1 0.000024104 0.000028756 0.000062898 10 1 -0.000038920 -0.000029387 -0.000073464 11 6 -0.000041950 -0.000098830 0.000019157 12 6 -0.000041803 0.000099405 -0.000019032 13 1 -0.000006388 -0.000021665 -0.000018622 14 1 -0.000015662 -0.000006725 -0.000001126 15 1 -0.000006491 0.000021754 0.000018624 16 1 -0.000015857 0.000006783 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099405 RMS 0.000047333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087608 RMS 0.000028809 Search for a local minimum. Step number 8 out of a maximum of 82 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 2 3 4 5 6 7 8 DE= -9.51D-07 DEPred=-6.51D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.23D-02 DXMaxT set to 7.62D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.01487 0.01721 0.01904 0.01914 Eigenvalues --- 0.01990 0.02098 0.02182 0.02440 0.03064 Eigenvalues --- 0.03148 0.03148 0.04323 0.13955 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16459 0.21999 0.22532 0.24349 0.24998 Eigenvalues --- 0.25696 0.33849 0.34944 0.34953 0.34986 Eigenvalues --- 0.35061 0.35564 0.37066 0.37230 0.37230 Eigenvalues --- 0.37447 0.37788 0.41479 0.53147 0.61957 Eigenvalues --- 0.73531 0.83603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.81723418D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.56272 -2.40083 -1.19703 0.90668 0.12846 Iteration 1 RMS(Cart)= 0.01555530 RMS(Int)= 0.00005533 Iteration 2 RMS(Cart)= 0.00009533 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54509 -0.00006 0.00004 0.00006 0.00011 2.54520 R2 2.75640 -0.00004 -0.00026 0.00012 -0.00012 2.75628 R3 2.05740 -0.00004 0.00002 0.00005 0.00007 2.05746 R4 2.78467 -0.00003 0.00000 -0.00005 -0.00005 2.78462 R5 2.05940 0.00003 0.00012 -0.00001 0.00011 2.05951 R6 2.81102 -0.00004 0.00002 -0.00011 -0.00010 2.81092 R7 2.53826 0.00009 0.00020 0.00003 0.00023 2.53849 R8 2.78467 -0.00003 0.00000 -0.00005 -0.00005 2.78461 R9 2.53826 0.00009 0.00020 0.00003 0.00023 2.53849 R10 2.54509 -0.00006 0.00004 0.00006 0.00011 2.54520 R11 2.05940 0.00003 0.00012 -0.00001 0.00011 2.05951 R12 2.05740 -0.00004 0.00002 0.00005 0.00007 2.05746 R13 2.04013 -0.00002 0.00002 -0.00002 0.00000 2.04012 R14 2.04058 0.00002 0.00004 -0.00001 0.00003 2.04061 R15 2.04012 -0.00002 0.00002 -0.00002 0.00000 2.04012 R16 2.04058 0.00002 0.00004 -0.00001 0.00003 2.04061 A1 2.10612 -0.00001 0.00009 -0.00004 0.00004 2.10616 A2 2.12963 0.00001 -0.00013 0.00000 -0.00013 2.12950 A3 2.04743 0.00000 0.00005 0.00004 0.00009 2.04752 A4 2.12979 0.00002 0.00044 0.00013 0.00053 2.13032 A5 2.12228 -0.00003 -0.00033 -0.00004 -0.00035 2.12193 A6 2.03107 0.00001 -0.00010 -0.00009 -0.00017 2.03090 A7 2.04195 -0.00001 0.00061 0.00019 0.00075 2.04270 A8 2.09918 -0.00002 -0.00069 -0.00015 -0.00082 2.09836 A9 2.14197 0.00003 0.00009 -0.00003 0.00009 2.14206 A10 2.04195 -0.00001 0.00061 0.00019 0.00075 2.04270 A11 2.14196 0.00003 0.00009 -0.00003 0.00009 2.14205 A12 2.09918 -0.00002 -0.00069 -0.00015 -0.00082 2.09837 A13 2.12979 0.00002 0.00044 0.00013 0.00053 2.13032 A14 2.03107 0.00001 -0.00010 -0.00009 -0.00017 2.03090 A15 2.12228 -0.00003 -0.00033 -0.00004 -0.00035 2.12193 A16 2.10612 -0.00001 0.00009 -0.00004 0.00004 2.10616 A17 2.04743 0.00000 0.00005 0.00004 0.00009 2.04752 A18 2.12963 0.00001 -0.00013 0.00000 -0.00013 2.12950 A19 2.15323 0.00001 0.00010 -0.00011 -0.00001 2.15323 A20 2.15864 0.00000 0.00027 -0.00019 0.00008 2.15871 A21 1.97131 0.00000 -0.00037 0.00030 -0.00007 1.97124 A22 2.15324 0.00001 0.00010 -0.00011 -0.00001 2.15323 A23 2.15864 0.00000 0.00027 -0.00019 0.00008 2.15871 A24 1.97131 0.00000 -0.00037 0.00030 -0.00007 1.97124 D1 0.01050 -0.00002 0.00030 -0.00065 -0.00034 0.01016 D2 -3.14142 -0.00003 0.00141 -0.00053 0.00088 -3.14054 D3 -3.12922 -0.00003 0.00060 -0.00061 -0.00001 -3.12923 D4 0.00204 -0.00004 0.00171 -0.00049 0.00122 0.00326 D5 0.04550 0.00003 -0.00665 -0.00075 -0.00740 0.03809 D6 -3.09788 0.00003 -0.00694 -0.00079 -0.00772 -3.10561 D7 -3.09788 0.00003 -0.00693 -0.00079 -0.00772 -3.10560 D8 0.04192 0.00004 -0.00722 -0.00082 -0.00804 0.03388 D9 -0.11479 0.00001 0.01152 0.00325 0.01477 -0.10002 D10 3.01255 0.00002 0.01227 0.00410 0.01637 3.02892 D11 3.03662 0.00002 0.01047 0.00314 0.01361 3.05023 D12 -0.11922 0.00003 0.01122 0.00399 0.01520 -0.10401 D13 0.16108 -0.00001 -0.01688 -0.00438 -0.02126 0.13982 D14 -2.96589 -0.00002 -0.01764 -0.00525 -0.02289 -2.98878 D15 -2.96589 -0.00002 -0.01764 -0.00525 -0.02289 -2.98878 D16 0.19033 -0.00003 -0.01840 -0.00612 -0.02452 0.16580 D17 0.01510 0.00001 -0.00051 -0.00118 -0.00169 0.01341 D18 -3.12175 -0.00001 -0.00060 -0.00162 -0.00222 -3.12397 D19 -3.14158 0.00002 0.00028 -0.00028 0.00000 -3.14157 D20 0.00475 0.00000 0.00020 -0.00072 -0.00052 0.00423 D21 -0.11479 0.00001 0.01153 0.00325 0.01478 -0.10001 D22 3.03663 0.00002 0.01048 0.00313 0.01361 3.05024 D23 3.01256 0.00002 0.01228 0.00409 0.01637 3.02893 D24 -0.11921 0.00003 0.01123 0.00398 0.01521 -0.10400 D25 -3.14158 0.00002 0.00028 -0.00028 0.00000 -3.14157 D26 0.00476 0.00000 0.00020 -0.00072 -0.00052 0.00423 D27 0.01510 0.00001 -0.00051 -0.00118 -0.00169 0.01341 D28 -3.12175 -0.00001 -0.00060 -0.00162 -0.00222 -3.12397 D29 0.01050 -0.00002 0.00030 -0.00065 -0.00035 0.01015 D30 -3.12922 -0.00003 0.00060 -0.00061 -0.00001 -3.12923 D31 -3.14143 -0.00003 0.00141 -0.00053 0.00088 -3.14055 D32 0.00204 -0.00003 0.00171 -0.00049 0.00121 0.00325 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.053068 0.001800 NO RMS Displacement 0.015556 0.001200 NO Predicted change in Energy=-6.180230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270428 -1.999411 -0.038628 2 6 0 -2.428661 -2.686802 -0.033387 3 6 0 -3.737930 -2.013724 -0.097793 4 6 0 -3.737865 -0.527476 -0.037387 5 6 0 -2.428539 0.145487 -0.101784 6 6 0 -1.270366 -0.542003 -0.096547 7 1 0 -0.303220 -2.498011 -0.002416 8 1 0 -2.445914 -3.775623 0.010534 9 1 0 -2.445699 1.234311 -0.145695 10 1 0 -0.303115 -0.043485 -0.132760 11 6 0 -4.864100 -2.735595 -0.220792 12 6 0 -4.863981 0.194483 0.085600 13 1 0 -4.875962 1.273073 0.130421 14 1 0 -5.849926 -0.240641 0.153719 15 1 0 -4.876164 -3.814184 -0.265613 16 1 0 -5.850010 -2.300394 -0.288919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468252 1.473556 0.000000 4 C 2.873124 2.525217 1.487476 0.000000 5 C 2.438401 2.833115 2.525216 1.473554 0.000000 6 C 1.458559 2.438401 2.873123 2.468252 1.346861 7 H 1.088763 2.134034 3.469994 3.959927 3.393367 8 H 2.130519 1.089844 2.187539 3.495983 3.922757 9 H 3.442337 3.922758 3.495982 2.187537 1.089844 10 H 2.184079 3.393367 3.959927 3.469994 2.134034 11 C 3.672823 2.443126 1.343311 2.485524 3.774487 12 C 4.212152 3.774486 2.485519 1.343312 2.443131 13 H 4.872125 4.657974 3.485719 2.136679 2.704671 14 H 4.909386 4.209960 2.769045 2.139998 3.452573 15 H 4.043050 2.704661 2.136678 3.485722 4.657972 16 H 4.596282 3.452570 2.139998 2.769054 4.209966 6 7 8 9 10 6 C 0.000000 7 H 2.184079 0.000000 8 H 3.442336 2.494714 0.000000 9 H 2.130520 4.305923 5.012369 0.000000 10 H 1.088763 2.457984 4.305923 2.494714 0.000000 11 C 4.212150 4.572282 2.642498 4.649135 5.296961 12 C 3.672827 5.296962 4.649132 2.642504 4.572287 13 H 4.043060 5.928633 5.604358 2.446205 4.765870 14 H 4.596283 5.990496 4.909572 3.722081 5.557702 15 H 4.872118 4.765858 2.446193 5.604359 5.928625 16 H 4.909388 5.557699 3.722075 4.909581 5.990498 11 12 13 14 15 11 C 0.000000 12 C 2.946054 0.000000 13 H 4.024041 1.079587 0.000000 14 H 2.708672 1.079843 1.800132 0.000000 15 H 1.079587 4.024041 5.102648 3.727500 0.000000 16 H 1.079842 2.708677 3.727503 2.106777 1.800133 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846767 -0.727370 0.052743 2 6 0 0.688564 -1.414271 0.080436 3 6 0 -0.620734 -0.743712 -0.005914 4 6 0 -0.620732 0.743716 0.005917 5 6 0 0.688566 1.414272 -0.080431 6 6 0 1.846768 0.727369 -0.052746 7 1 0 2.813997 -1.224481 0.105217 8 1 0 0.671357 -2.501078 0.159896 9 1 0 0.671360 2.501080 -0.159881 10 1 0 2.813998 1.224478 -0.105226 11 6 0 -1.746874 -1.469262 -0.105265 12 6 0 -1.746877 1.469260 0.105262 13 1 0 -1.758904 2.548737 0.114831 14 1 0 -2.732804 1.036551 0.187560 15 1 0 -1.758893 -2.548740 -0.114834 16 1 0 -2.732802 -1.036560 -0.187567 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2120962 2.3561025 1.3639948 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6772643845 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872969225651E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 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 -0.000056388 -0.000047567 -0.000008368 2 6 0.000053935 0.000130989 -0.000002114 3 6 0.000053825 0.000041967 -0.000016049 4 6 0.000052182 -0.000043379 0.000016027 5 6 0.000053995 -0.000130242 0.000002198 6 6 -0.000056244 0.000047599 0.000008302 7 1 -0.000052287 0.000042377 0.000106531 8 1 0.000028241 -0.000016625 -0.000074319 9 1 0.000028346 0.000016581 0.000074114 10 1 -0.000052346 -0.000042402 -0.000106411 11 6 -0.000006971 -0.000073847 0.000012385 12 6 -0.000006705 0.000074417 -0.000012228 13 1 -0.000006211 -0.000025317 -0.000018400 14 1 -0.000013423 -0.000009490 -0.000003879 15 1 -0.000006326 0.000025400 0.000018383 16 1 -0.000013624 0.000009539 0.000003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130989 RMS 0.000049928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139293 RMS 0.000037016 Search for a local minimum. Step number 9 out of a maximum of 82 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 2 3 4 5 6 7 8 9 DE= -2.80D-06 DEPred=-6.18D-07 R= 4.53D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.2808D+00 1.9373D-01 Trust test= 4.53D+00 RLast= 6.46D-02 DXMaxT set to 7.62D-01 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.01487 0.01715 0.01914 0.01924 Eigenvalues --- 0.01990 0.02102 0.02185 0.02440 0.03095 Eigenvalues --- 0.03148 0.03148 0.04095 0.13950 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16020 Eigenvalues --- 0.16449 0.21999 0.22496 0.24372 0.24998 Eigenvalues --- 0.25409 0.33854 0.34853 0.34953 0.34986 Eigenvalues --- 0.35063 0.35381 0.37087 0.37230 0.37230 Eigenvalues --- 0.37377 0.38252 0.41249 0.53151 0.61957 Eigenvalues --- 0.78271 0.82684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.62316586D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.93358 -4.21233 -0.16472 1.52392 -0.08045 Iteration 1 RMS(Cart)= 0.03265859 RMS(Int)= 0.00024601 Iteration 2 RMS(Cart)= 0.00042499 RMS(Int)= 0.00005964 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 -0.00014 0.00002 -0.00015 -0.00010 2.54509 R2 2.75628 -0.00008 -0.00029 -0.00019 -0.00042 2.75586 R3 2.05746 -0.00006 -0.00014 -0.00001 -0.00014 2.05732 R4 2.78462 -0.00004 -0.00027 0.00006 -0.00024 2.78438 R5 2.05951 0.00001 0.00036 -0.00009 0.00026 2.05977 R6 2.81092 -0.00003 -0.00075 0.00061 -0.00020 2.81072 R7 2.53849 0.00004 0.00054 -0.00009 0.00045 2.53894 R8 2.78461 -0.00004 -0.00027 0.00006 -0.00024 2.78438 R9 2.53849 0.00004 0.00054 -0.00009 0.00045 2.53894 R10 2.54520 -0.00014 0.00002 -0.00015 -0.00010 2.54509 R11 2.05951 0.00001 0.00036 -0.00009 0.00026 2.05977 R12 2.05746 -0.00006 -0.00014 -0.00001 -0.00015 2.05732 R13 2.04012 -0.00003 -0.00017 0.00002 -0.00015 2.03997 R14 2.04061 0.00002 0.00012 0.00000 0.00012 2.04072 R15 2.04012 -0.00003 -0.00017 0.00002 -0.00015 2.03997 R16 2.04061 0.00002 0.00011 0.00000 0.00011 2.04072 A1 2.10616 0.00001 -0.00011 0.00012 -0.00004 2.10612 A2 2.12950 0.00001 -0.00006 0.00001 -0.00003 2.12947 A3 2.04752 -0.00001 0.00017 -0.00012 0.00007 2.04759 A4 2.13032 0.00002 0.00118 0.00004 0.00108 2.13140 A5 2.12193 -0.00004 -0.00108 0.00005 -0.00096 2.12097 A6 2.03090 0.00002 -0.00008 -0.00008 -0.00010 2.03080 A7 2.04270 -0.00003 0.00138 -0.00003 0.00110 2.04380 A8 2.09836 0.00000 -0.00156 -0.00003 -0.00147 2.09689 A9 2.14206 0.00003 0.00023 0.00006 0.00041 2.14247 A10 2.04270 -0.00003 0.00138 -0.00003 0.00110 2.04380 A11 2.14205 0.00003 0.00024 0.00006 0.00042 2.14247 A12 2.09837 0.00000 -0.00157 -0.00003 -0.00148 2.09689 A13 2.13032 0.00002 0.00118 0.00004 0.00108 2.13140 A14 2.03090 0.00002 -0.00008 -0.00009 -0.00010 2.03080 A15 2.12193 -0.00004 -0.00108 0.00005 -0.00096 2.12097 A16 2.10616 0.00001 -0.00011 0.00012 -0.00004 2.10612 A17 2.04752 -0.00001 0.00017 -0.00012 0.00007 2.04759 A18 2.12950 0.00001 -0.00006 0.00001 -0.00003 2.12947 A19 2.15323 0.00001 0.00008 -0.00004 0.00004 2.15327 A20 2.15871 -0.00001 -0.00004 -0.00005 -0.00009 2.15862 A21 1.97124 0.00000 -0.00004 0.00009 0.00005 1.97129 A22 2.15323 0.00001 0.00008 -0.00004 0.00004 2.15327 A23 2.15871 -0.00001 -0.00004 -0.00005 -0.00009 2.15863 A24 1.97124 0.00000 -0.00004 0.00009 0.00005 1.97129 D1 0.01016 -0.00003 -0.00377 -0.00045 -0.00423 0.00593 D2 -3.14054 -0.00004 -0.00130 -0.00008 -0.00137 3.14127 D3 -3.12923 -0.00004 -0.00472 -0.00063 -0.00535 -3.13458 D4 0.00326 -0.00005 -0.00224 -0.00026 -0.00250 0.00076 D5 0.03809 0.00004 -0.01061 -0.00021 -0.01082 0.02727 D6 -3.10561 0.00005 -0.00971 -0.00003 -0.00975 -3.11535 D7 -3.10560 0.00005 -0.00971 -0.00003 -0.00975 -3.11535 D8 0.03388 0.00006 -0.00881 0.00014 -0.00867 0.02521 D9 -0.10002 0.00001 0.03052 0.00170 0.03223 -0.06779 D10 3.02892 0.00002 0.03493 0.00159 0.03653 3.06545 D11 3.05023 0.00002 0.02817 0.00134 0.02952 3.07975 D12 -0.10401 0.00003 0.03258 0.00123 0.03382 -0.07019 D13 0.13982 0.00000 -0.04237 -0.00224 -0.04460 0.09522 D14 -2.98878 -0.00001 -0.04688 -0.00213 -0.04901 -3.03779 D15 -2.98878 -0.00001 -0.04689 -0.00213 -0.04901 -3.03779 D16 0.16580 -0.00003 -0.05140 -0.00201 -0.05342 0.11239 D17 0.01341 0.00001 -0.00343 -0.00071 -0.00413 0.00928 D18 -3.12397 -0.00001 -0.00476 -0.00069 -0.00545 -3.12941 D19 -3.14157 0.00002 0.00126 -0.00083 0.00043 -3.14115 D20 0.00423 0.00000 -0.00008 -0.00081 -0.00089 0.00334 D21 -0.10001 0.00001 0.03052 0.00170 0.03223 -0.06778 D22 3.05024 0.00002 0.02817 0.00134 0.02951 3.07976 D23 3.02893 0.00002 0.03493 0.00159 0.03653 3.06546 D24 -0.10400 0.00003 0.03258 0.00123 0.03381 -0.07018 D25 -3.14157 0.00002 0.00125 -0.00082 0.00042 -3.14115 D26 0.00423 0.00000 -0.00008 -0.00081 -0.00089 0.00334 D27 0.01341 0.00001 -0.00343 -0.00071 -0.00413 0.00928 D28 -3.12397 -0.00001 -0.00476 -0.00069 -0.00545 -3.12941 D29 0.01015 -0.00003 -0.00377 -0.00045 -0.00422 0.00593 D30 -3.12923 -0.00004 -0.00472 -0.00063 -0.00535 -3.13458 D31 -3.14055 -0.00004 -0.00130 -0.00007 -0.00137 3.14127 D32 0.00325 -0.00005 -0.00224 -0.00025 -0.00249 0.00076 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.113745 0.001800 NO RMS Displacement 0.032660 0.001200 NO Predicted change in Energy=-2.042973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269080 -1.999764 -0.054802 2 6 0 -2.427392 -2.686923 -0.058548 3 6 0 -3.737531 -2.013758 -0.095625 4 6 0 -3.737469 -0.527448 -0.039556 5 6 0 -2.427273 0.145607 -0.076626 6 6 0 -1.269019 -0.541649 -0.080372 7 1 0 -0.301911 -2.499146 -0.033852 8 1 0 -2.443614 -3.776626 -0.039956 9 1 0 -2.443404 1.235312 -0.095212 10 1 0 -0.301808 -0.042347 -0.101320 11 6 0 -4.865699 -2.737714 -0.186449 12 6 0 -4.865577 0.196602 0.051259 13 1 0 -4.877197 1.275270 0.092207 14 1 0 -5.853705 -0.236997 0.093529 15 1 0 -4.877409 -3.816381 -0.227397 16 1 0 -5.853790 -2.304032 -0.228727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.468828 1.473429 0.000000 4 C 2.874176 2.525865 1.487367 0.000000 5 C 2.438135 2.832588 2.525866 1.473428 0.000000 6 C 1.458339 2.438136 2.874177 2.468828 1.346806 7 H 1.088686 2.133902 3.470289 3.961147 3.393186 8 H 2.130021 1.089983 2.187470 3.497316 3.922439 9 H 3.441858 3.922439 3.497317 2.187470 1.089983 10 H 2.183863 3.393187 3.961147 3.470289 2.133902 11 C 3.673904 2.442188 1.343549 2.485912 3.777767 12 C 4.215455 3.777767 2.485911 1.343549 2.442188 13 H 4.875035 4.660821 3.485947 2.136852 2.703104 14 H 4.914075 4.214841 2.769630 2.140217 3.451923 15 H 4.043504 2.703104 2.136852 3.485947 4.660821 16 H 4.598086 3.451923 2.140217 2.769631 4.214842 6 7 8 9 10 6 C 0.000000 7 H 2.183863 0.000000 8 H 3.441858 2.493769 0.000000 9 H 2.130021 4.305338 5.012243 0.000000 10 H 1.088686 2.457725 4.305338 2.493769 0.000000 11 C 4.215455 4.572566 2.639563 4.654114 5.301071 12 C 3.673904 5.301071 4.654113 2.639563 4.572567 13 H 4.043504 5.932567 5.609051 2.441326 4.765265 14 H 4.598086 5.996329 4.916860 3.719337 5.558724 15 H 4.875035 4.765265 2.441325 5.609052 5.932567 16 H 4.914075 5.558724 3.719337 4.916861 5.996329 11 12 13 14 15 11 C 0.000000 12 C 2.943929 0.000000 13 H 4.022664 1.079508 0.000000 14 H 2.703355 1.079904 1.800145 0.000000 15 H 1.079508 4.022664 5.101673 3.723995 0.000000 16 H 1.079904 2.703355 3.723995 2.092005 1.800145 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847862 -0.728271 0.036204 2 6 0 0.689580 -1.415243 0.054544 3 6 0 -0.620588 -0.743672 -0.004140 4 6 0 -0.620588 0.743672 0.004142 5 6 0 0.689580 1.415243 -0.054541 6 6 0 1.847863 0.728270 -0.036206 7 1 0 2.815053 -1.226681 0.073185 8 1 0 0.673402 -2.503787 0.108142 9 1 0 0.673404 2.503788 -0.108133 10 1 0 2.815053 1.226681 -0.073191 11 6 0 -1.748726 -1.470219 -0.071650 12 6 0 -1.748726 1.470220 0.071648 13 1 0 -1.760391 2.549646 0.077914 14 1 0 -2.736836 1.038161 0.127833 15 1 0 -1.760391 -2.549646 -0.077916 16 1 0 -2.736835 -1.038161 -0.127838 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2148819 2.3561044 1.3618934 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6715663847 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872920648783E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 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 -0.000038672 -0.000017958 -0.000001607 2 6 0.000078060 0.000019001 0.000012340 3 6 -0.000077287 -0.000080694 -0.000019296 4 6 -0.000077629 0.000080634 0.000019267 5 6 0.000078289 -0.000018855 -0.000012275 6 6 -0.000038787 0.000017948 0.000001595 7 1 -0.000008121 0.000012030 0.000035137 8 1 0.000000078 0.000007237 -0.000026590 9 1 0.000000030 -0.000007335 0.000026465 10 1 -0.000008104 -0.000012036 -0.000035083 11 6 0.000055843 0.000073023 0.000003686 12 6 0.000055936 -0.000072985 -0.000003654 13 1 -0.000007779 -0.000000844 -0.000003961 14 1 -0.000002050 0.000001173 -0.000011376 15 1 -0.000007774 0.000000847 0.000003945 16 1 -0.000002034 -0.000001188 0.000011406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080694 RMS 0.000036631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079153 RMS 0.000022118 Search for a local minimum. Step number 10 out of a maximum of 82 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 2 3 4 5 6 7 8 9 10 DE= -4.86D-06 DEPred=-2.04D-06 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.2808D+00 4.1375D-01 Trust test= 2.38D+00 RLast= 1.38D-01 DXMaxT set to 7.62D-01 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.01486 0.01604 0.01891 0.01912 Eigenvalues --- 0.01988 0.02100 0.02166 0.02420 0.02440 Eigenvalues --- 0.03148 0.03148 0.03588 0.13959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16025 Eigenvalues --- 0.16268 0.21999 0.22430 0.24412 0.24999 Eigenvalues --- 0.25820 0.33860 0.34816 0.34953 0.34986 Eigenvalues --- 0.35087 0.35251 0.37126 0.37230 0.37230 Eigenvalues --- 0.37336 0.38177 0.41345 0.53158 0.61957 Eigenvalues --- 0.74524 0.84729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.32140383D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16463 0.58321 -0.95565 -0.13232 0.34013 Iteration 1 RMS(Cart)= 0.01489837 RMS(Int)= 0.00007224 Iteration 2 RMS(Cart)= 0.00008842 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54509 -0.00005 -0.00001 -0.00004 -0.00003 2.54507 R2 2.75586 -0.00001 -0.00016 0.00000 -0.00011 2.75575 R3 2.05732 -0.00001 -0.00005 0.00002 -0.00003 2.05729 R4 2.78438 0.00002 -0.00011 0.00014 0.00001 2.78439 R5 2.05977 -0.00001 0.00013 -0.00006 0.00008 2.05985 R6 2.81072 0.00000 -0.00022 0.00021 -0.00007 2.81065 R7 2.53894 -0.00008 0.00022 -0.00015 0.00007 2.53901 R8 2.78438 0.00002 -0.00011 0.00014 0.00001 2.78439 R9 2.53894 -0.00008 0.00022 -0.00015 0.00007 2.53901 R10 2.54509 -0.00005 -0.00001 -0.00004 -0.00003 2.54507 R11 2.05977 -0.00001 0.00014 -0.00006 0.00008 2.05985 R12 2.05732 -0.00001 -0.00005 0.00002 -0.00003 2.05729 R13 2.03997 0.00000 -0.00006 0.00003 -0.00003 2.03994 R14 2.04072 0.00000 0.00005 -0.00001 0.00004 2.04076 R15 2.03997 0.00000 -0.00006 0.00003 -0.00003 2.03994 R16 2.04072 0.00000 0.00005 -0.00001 0.00004 2.04076 A1 2.10612 0.00001 -0.00002 0.00007 0.00000 2.10612 A2 2.12947 0.00000 -0.00003 0.00000 -0.00001 2.12947 A3 2.04759 -0.00001 0.00006 -0.00007 0.00001 2.04759 A4 2.13140 0.00000 0.00050 -0.00004 0.00034 2.13175 A5 2.12097 0.00000 -0.00044 0.00009 -0.00029 2.12068 A6 2.03080 0.00000 -0.00005 -0.00006 -0.00005 2.03075 A7 2.04380 -0.00001 0.00057 0.00000 0.00036 2.04415 A8 2.09689 0.00006 -0.00068 0.00023 -0.00034 2.09655 A9 2.14247 -0.00005 0.00013 -0.00023 0.00000 2.14247 A10 2.04380 -0.00001 0.00057 0.00000 0.00036 2.04415 A11 2.14247 -0.00005 0.00013 -0.00023 0.00000 2.14247 A12 2.09689 0.00006 -0.00068 0.00023 -0.00034 2.09654 A13 2.13140 0.00000 0.00050 -0.00004 0.00034 2.13175 A14 2.03080 0.00000 -0.00005 -0.00006 -0.00005 2.03075 A15 2.12097 0.00000 -0.00044 0.00010 -0.00029 2.12068 A16 2.10612 0.00001 -0.00002 0.00007 0.00000 2.10612 A17 2.04759 -0.00001 0.00006 -0.00007 0.00001 2.04759 A18 2.12947 0.00000 -0.00003 0.00000 -0.00001 2.12947 A19 2.15327 0.00001 0.00003 0.00003 0.00006 2.15333 A20 2.15862 0.00000 -0.00001 -0.00002 -0.00003 2.15859 A21 1.97129 -0.00001 -0.00001 -0.00001 -0.00003 1.97126 A22 2.15327 0.00001 0.00003 0.00003 0.00006 2.15333 A23 2.15863 0.00000 -0.00001 -0.00002 -0.00003 2.15859 A24 1.97129 -0.00001 -0.00001 -0.00001 -0.00003 1.97126 D1 0.00593 -0.00001 -0.00157 -0.00019 -0.00176 0.00417 D2 3.14127 -0.00001 -0.00040 -0.00012 -0.00052 3.14075 D3 -3.13458 -0.00001 -0.00194 -0.00021 -0.00215 -3.13673 D4 0.00076 -0.00002 -0.00078 -0.00014 -0.00092 -0.00015 D5 0.02727 0.00001 -0.00499 -0.00009 -0.00508 0.02219 D6 -3.11535 0.00002 -0.00463 -0.00007 -0.00471 -3.12006 D7 -3.11535 0.00002 -0.00463 -0.00007 -0.00471 -3.12006 D8 0.02521 0.00002 -0.00428 -0.00006 -0.00433 0.02088 D9 -0.06779 0.00000 0.01376 0.00071 0.01449 -0.05330 D10 3.06545 0.00001 0.01562 0.00095 0.01658 3.08204 D11 3.07975 0.00001 0.01266 0.00065 0.01331 3.09306 D12 -0.07019 0.00001 0.01452 0.00089 0.01541 -0.05478 D13 0.09522 0.00000 -0.01917 -0.00094 -0.02011 0.07511 D14 -3.03779 -0.00001 -0.02108 -0.00118 -0.02226 -3.06005 D15 -3.03779 -0.00001 -0.02108 -0.00118 -0.02226 -3.06005 D16 0.11239 -0.00001 -0.02298 -0.00143 -0.02441 0.08798 D17 0.00928 0.00000 -0.00162 -0.00038 -0.00199 0.00729 D18 -3.12941 -0.00001 -0.00218 -0.00068 -0.00286 -3.13227 D19 -3.14115 0.00001 0.00036 -0.00012 0.00023 -3.14092 D20 0.00334 -0.00001 -0.00021 -0.00043 -0.00064 0.00270 D21 -0.06778 0.00000 0.01376 0.00071 0.01448 -0.05330 D22 3.07976 0.00001 0.01266 0.00065 0.01331 3.09307 D23 3.06546 0.00001 0.01562 0.00095 0.01658 3.08204 D24 -0.07018 0.00001 0.01452 0.00088 0.01540 -0.05478 D25 -3.14115 0.00001 0.00035 -0.00012 0.00023 -3.14092 D26 0.00334 -0.00001 -0.00021 -0.00043 -0.00064 0.00270 D27 0.00928 0.00000 -0.00162 -0.00038 -0.00199 0.00729 D28 -3.12941 -0.00001 -0.00218 -0.00068 -0.00286 -3.13227 D29 0.00593 -0.00001 -0.00157 -0.00019 -0.00176 0.00417 D30 -3.13458 -0.00001 -0.00194 -0.00021 -0.00215 -3.13673 D31 3.14127 -0.00001 -0.00040 -0.00012 -0.00052 3.14075 D32 0.00076 -0.00002 -0.00078 -0.00014 -0.00091 -0.00016 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.052350 0.001800 NO RMS Displacement 0.014898 0.001200 NO Predicted change in Energy=-6.905596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268576 -1.999827 -0.062185 2 6 0 -2.426910 -2.686885 -0.069949 3 6 0 -3.737377 -2.013776 -0.094686 4 6 0 -3.737316 -0.527431 -0.040496 5 6 0 -2.426792 0.145569 -0.065226 6 6 0 -1.268515 -0.541585 -0.072988 7 1 0 -0.301397 -2.499410 -0.048387 8 1 0 -2.442816 -3.776769 -0.062834 9 1 0 -2.442607 1.235455 -0.072338 10 1 0 -0.301295 -0.042083 -0.086783 11 6 0 -4.866266 -2.738366 -0.170829 12 6 0 -4.866144 0.197254 0.035640 13 1 0 -4.877841 1.275967 0.074879 14 1 0 -5.854945 -0.235874 0.065828 15 1 0 -4.878054 -3.817078 -0.210069 16 1 0 -5.855030 -2.305155 -0.201025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.469055 1.473436 0.000000 4 C 2.874560 2.526118 1.487332 0.000000 5 C 2.438073 2.832458 2.526118 1.473436 0.000000 6 C 1.458282 2.438073 2.874561 2.469055 1.346792 7 H 1.088672 2.133874 3.470439 3.961603 3.393155 8 H 2.129874 1.090023 2.187475 3.497774 3.922372 9 H 3.441729 3.922372 3.497775 2.187476 1.090023 10 H 2.183804 3.393155 3.961603 3.470439 2.133874 11 C 3.674319 2.441983 1.343584 2.485910 3.778791 12 C 4.216542 3.778792 2.485910 1.343584 2.441983 13 H 4.876106 4.661784 3.485946 2.136903 2.702789 14 H 4.915557 4.216315 2.769620 2.140248 3.451797 15 H 4.043835 2.702790 2.136903 3.485945 4.661785 16 H 4.598703 3.451798 2.140248 2.769619 4.216314 6 7 8 9 10 6 C 0.000000 7 H 2.183804 0.000000 8 H 3.441729 2.493497 0.000000 9 H 2.129874 4.305179 5.012233 0.000000 10 H 1.088672 2.457627 4.305179 2.493497 0.000000 11 C 4.216542 4.572758 2.638760 4.655649 5.302449 12 C 3.674318 5.302449 4.655649 2.638759 4.572758 13 H 4.043834 5.934012 5.610566 2.440016 4.765308 14 H 4.598703 5.998211 4.919057 3.718595 5.559125 15 H 4.876107 4.765309 2.440018 5.610567 5.934013 16 H 4.915557 5.559125 3.718595 4.919056 5.998210 11 12 13 14 15 11 C 0.000000 12 C 2.942871 0.000000 13 H 4.021862 1.079490 0.000000 14 H 2.701104 1.079925 1.800132 0.000000 15 H 1.079490 4.021862 5.101010 3.722292 0.000000 16 H 1.079925 2.701103 3.722292 2.086417 1.800132 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848265 -0.728578 0.028652 2 6 0 0.689959 -1.415582 0.042809 3 6 0 -0.620537 -0.743659 -0.003378 4 6 0 -0.620537 0.743658 0.003379 5 6 0 0.689959 1.415582 -0.042807 6 6 0 1.848265 0.728578 -0.028653 7 1 0 2.815464 -1.227426 0.058372 8 1 0 0.674099 -2.504685 0.084680 9 1 0 0.674099 2.504685 -0.084675 10 1 0 2.815464 1.227426 -0.058376 11 6 0 -1.749395 -1.470356 -0.056369 12 6 0 -1.749395 1.470356 0.056368 13 1 0 -1.761137 2.549771 0.061184 14 1 0 -2.738178 1.038370 0.100359 15 1 0 -1.761138 -2.549771 -0.061185 16 1 0 -2.738178 -1.038369 -0.100362 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160857 2.3559637 1.3612066 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6697875750 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872911913666E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0035 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 -0.000039650 -0.000005343 -0.000003551 2 6 0.000059110 0.000000116 -0.000001724 3 6 -0.000050180 -0.000108413 0.000004231 4 6 -0.000050154 0.000108613 -0.000004235 5 6 0.000059253 -0.000000148 0.000001742 6 6 -0.000039772 0.000005329 0.000003539 7 1 0.000000224 0.000004800 0.000010889 8 1 -0.000009431 0.000015139 -0.000006047 9 1 -0.000009483 -0.000015188 0.000005983 10 1 0.000000250 -0.000004794 -0.000010851 11 6 0.000046831 0.000068475 0.000012666 12 6 0.000046891 -0.000068551 -0.000012636 13 1 -0.000005328 0.000004383 0.000006131 14 1 -0.000001649 0.000003838 -0.000003403 15 1 -0.000005306 -0.000004400 -0.000006153 16 1 -0.000001605 -0.000003857 0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108613 RMS 0.000033600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066636 RMS 0.000017226 Search for a local minimum. Step number 11 out of a maximum of 82 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 2 3 4 5 6 7 8 9 10 11 DE= -8.74D-07 DEPred=-6.91D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.26D-02 DXMaxT set to 7.62D-01 ITU= 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01148 0.01486 0.01854 0.01912 Eigenvalues --- 0.01988 0.02014 0.02110 0.02231 0.02440 Eigenvalues --- 0.03148 0.03148 0.03554 0.13967 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16297 0.22000 0.22467 0.24424 0.25000 Eigenvalues --- 0.25721 0.33863 0.34943 0.34953 0.34986 Eigenvalues --- 0.35073 0.35461 0.37175 0.37230 0.37230 Eigenvalues --- 0.37318 0.38128 0.41136 0.53160 0.61957 Eigenvalues --- 0.74720 0.89618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.28195086D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98585 -0.93937 -0.40504 1.24203 -0.88347 Iteration 1 RMS(Cart)= 0.01555662 RMS(Int)= 0.00006202 Iteration 2 RMS(Cart)= 0.00009572 RMS(Int)= 0.00003050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 -0.00004 -0.00004 -0.00003 -0.00006 2.54501 R2 2.75575 0.00000 -0.00017 0.00005 -0.00009 2.75566 R3 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 R4 2.78439 0.00000 0.00004 -0.00008 -0.00004 2.78435 R5 2.05985 -0.00002 0.00005 -0.00004 0.00001 2.05985 R6 2.81065 0.00004 -0.00006 0.00023 0.00014 2.81079 R7 2.53901 -0.00007 0.00004 -0.00004 0.00000 2.53900 R8 2.78439 0.00000 0.00005 -0.00008 -0.00004 2.78435 R9 2.53901 -0.00007 0.00004 -0.00004 0.00000 2.53900 R10 2.54507 -0.00004 -0.00004 -0.00003 -0.00006 2.54501 R11 2.05985 -0.00002 0.00005 -0.00004 0.00001 2.05985 R12 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 R13 2.03994 0.00000 -0.00001 0.00001 0.00001 2.03995 R14 2.04076 0.00000 0.00003 0.00001 0.00004 2.04080 R15 2.03994 0.00000 -0.00001 0.00001 0.00001 2.03995 R16 2.04076 0.00000 0.00003 0.00001 0.00004 2.04080 A1 2.10612 0.00001 0.00003 0.00005 0.00005 2.10617 A2 2.12947 0.00000 -0.00004 -0.00001 -0.00003 2.12944 A3 2.04759 -0.00001 0.00000 -0.00004 -0.00002 2.04757 A4 2.13175 -0.00001 0.00035 -0.00005 0.00022 2.13197 A5 2.12068 0.00001 -0.00027 0.00014 -0.00010 2.12059 A6 2.03075 -0.00001 -0.00008 -0.00008 -0.00012 2.03062 A7 2.04415 0.00000 0.00040 0.00002 0.00029 2.04445 A8 2.09655 0.00004 -0.00034 0.00005 -0.00023 2.09631 A9 2.14247 -0.00004 -0.00005 -0.00006 -0.00005 2.14242 A10 2.04415 0.00000 0.00040 0.00002 0.00029 2.04445 A11 2.14247 -0.00004 -0.00005 -0.00007 -0.00005 2.14242 A12 2.09654 0.00004 -0.00034 0.00005 -0.00023 2.09631 A13 2.13175 -0.00001 0.00035 -0.00005 0.00022 2.13197 A14 2.03075 -0.00001 -0.00008 -0.00008 -0.00012 2.03062 A15 2.12068 0.00001 -0.00027 0.00014 -0.00010 2.12059 A16 2.10612 0.00001 0.00003 0.00005 0.00005 2.10617 A17 2.04759 -0.00001 0.00000 -0.00004 -0.00002 2.04757 A18 2.12947 0.00000 -0.00004 -0.00001 -0.00003 2.12944 A19 2.15333 0.00000 0.00006 0.00000 0.00006 2.15339 A20 2.15859 0.00000 0.00000 0.00003 0.00003 2.15862 A21 1.97126 -0.00001 -0.00006 -0.00003 -0.00009 1.97117 A22 2.15333 0.00000 0.00006 0.00000 0.00006 2.15339 A23 2.15859 0.00000 0.00000 0.00003 0.00003 2.15862 A24 1.97126 -0.00001 -0.00006 -0.00003 -0.00009 1.97117 D1 0.00417 0.00000 -0.00124 -0.00015 -0.00139 0.00279 D2 3.14075 0.00000 0.00013 -0.00009 0.00005 3.14080 D3 -3.13673 0.00000 -0.00159 -0.00005 -0.00165 -3.13838 D4 -0.00015 0.00000 -0.00022 0.00001 -0.00021 -0.00037 D5 0.02219 0.00000 -0.00611 0.00008 -0.00603 0.01616 D6 -3.12006 0.00000 -0.00577 -0.00001 -0.00578 -3.12584 D7 -3.12006 0.00000 -0.00577 -0.00002 -0.00578 -3.12584 D8 0.02088 0.00001 -0.00543 -0.00011 -0.00554 0.01534 D9 -0.05330 0.00000 0.01492 0.00029 0.01521 -0.03809 D10 3.08204 0.00000 0.01672 0.00031 0.01703 3.09907 D11 3.09306 0.00000 0.01361 0.00023 0.01385 3.10691 D12 -0.05478 0.00000 0.01541 0.00025 0.01567 -0.03912 D13 0.07511 0.00000 -0.02100 -0.00034 -0.02134 0.05377 D14 -3.06005 0.00000 -0.02285 -0.00036 -0.02321 -3.08326 D15 -3.06005 0.00000 -0.02285 -0.00036 -0.02321 -3.08326 D16 0.08798 0.00000 -0.02470 -0.00038 -0.02508 0.06290 D17 0.00729 0.00000 -0.00203 -0.00016 -0.00219 0.00510 D18 -3.13227 0.00000 -0.00262 -0.00011 -0.00273 -3.13500 D19 -3.14092 -0.00001 -0.00012 -0.00014 -0.00026 -3.14118 D20 0.00270 0.00000 -0.00071 -0.00009 -0.00081 0.00190 D21 -0.05330 0.00000 0.01492 0.00029 0.01521 -0.03809 D22 3.09307 0.00000 0.01361 0.00023 0.01385 3.10691 D23 3.08204 0.00000 0.01671 0.00031 0.01703 3.09907 D24 -0.05478 0.00000 0.01541 0.00025 0.01566 -0.03912 D25 -3.14092 -0.00001 -0.00012 -0.00014 -0.00026 -3.14118 D26 0.00270 0.00000 -0.00071 -0.00009 -0.00081 0.00190 D27 0.00729 0.00000 -0.00203 -0.00016 -0.00219 0.00510 D28 -3.13227 0.00000 -0.00262 -0.00011 -0.00273 -3.13500 D29 0.00417 0.00000 -0.00124 -0.00015 -0.00139 0.00278 D30 -3.13673 0.00000 -0.00159 -0.00005 -0.00165 -3.13838 D31 3.14075 0.00000 0.00014 -0.00009 0.00005 3.14079 D32 -0.00016 0.00000 -0.00022 0.00001 -0.00021 -0.00037 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.054549 0.001800 NO RMS Displacement 0.015557 0.001200 NO Predicted change in Energy=-3.302061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268210 -1.999818 -0.070062 2 6 0 -2.426516 -2.686806 -0.081757 3 6 0 -3.737218 -2.013853 -0.093539 4 6 0 -3.737156 -0.527354 -0.041644 5 6 0 -2.426398 0.145491 -0.053420 6 6 0 -1.268149 -0.541594 -0.065109 7 1 0 -0.300993 -2.499495 -0.064339 8 1 0 -2.442265 -3.776710 -0.086326 9 1 0 -2.442056 1.235396 -0.048849 10 1 0 -0.300891 -0.041998 -0.070828 11 6 0 -4.866676 -2.738997 -0.154412 12 6 0 -4.866554 0.197885 0.019223 13 1 0 -4.878363 1.276656 0.056888 14 1 0 -5.855887 -0.234767 0.036964 15 1 0 -4.878576 -3.817767 -0.192077 16 1 0 -5.855973 -2.306262 -0.172159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346760 0.000000 3 C 2.469159 1.473412 0.000000 4 C 2.874831 2.526385 1.487405 0.000000 5 C 2.438037 2.832439 2.526385 1.473412 0.000000 6 C 1.458232 2.438037 2.874831 2.469159 1.346760 7 H 1.088677 2.133832 3.470495 3.961953 3.393142 8 H 2.129792 1.090027 2.187377 3.498150 3.922371 9 H 3.441653 3.922371 3.498151 2.187378 1.090027 10 H 2.183751 3.393142 3.961953 3.470496 2.133832 11 C 3.674569 2.441799 1.343583 2.485940 3.779606 12 C 4.217339 3.779606 2.485940 1.343583 2.441799 13 H 4.876946 4.662597 3.486014 2.136940 2.702561 14 H 4.916670 4.217484 2.769646 2.140282 3.451689 15 H 4.044078 2.702561 2.136940 3.486013 4.662597 16 H 4.599119 3.451689 2.140282 2.769645 4.217484 6 7 8 9 10 6 C 0.000000 7 H 2.183751 0.000000 8 H 3.441653 2.493352 0.000000 9 H 2.129792 4.305090 5.012246 0.000000 10 H 1.088677 2.457506 4.305090 2.493352 0.000000 11 C 4.217339 4.572848 2.638040 4.656793 5.303507 12 C 3.674569 5.303507 4.656793 2.638040 4.572848 13 H 4.044078 5.935177 5.611737 2.438950 4.765335 14 H 4.599119 5.999675 4.920709 3.717927 5.559385 15 H 4.876947 4.765335 2.438950 5.611737 5.935177 16 H 4.916669 5.559385 3.717928 4.920709 5.999675 11 12 13 14 15 11 C 0.000000 12 C 2.942010 0.000000 13 H 4.021225 1.079493 0.000000 14 H 2.699320 1.079945 1.800097 0.000000 15 H 1.079493 4.021225 5.100503 3.720952 0.000000 16 H 1.079945 2.699320 3.720952 2.082024 1.800097 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848540 -0.728826 0.020576 2 6 0 0.690262 -1.415888 0.030611 3 6 0 -0.620468 -0.743699 -0.002436 4 6 0 -0.620468 0.743698 0.002436 5 6 0 0.690262 1.415888 -0.030611 6 6 0 1.848539 0.728826 -0.020576 7 1 0 2.815777 -1.228032 0.042090 8 1 0 0.674559 -2.505393 0.060502 9 1 0 0.674559 2.505393 -0.060500 10 1 0 2.815777 1.228032 -0.042091 11 6 0 -1.749896 -1.470451 -0.040349 12 6 0 -1.749896 1.470451 0.040349 13 1 0 -1.761750 2.549874 0.043888 14 1 0 -2.739211 1.038536 0.071763 15 1 0 -1.761750 -2.549874 -0.043889 16 1 0 -2.739211 -1.038535 -0.071764 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169607 2.3559343 1.3606769 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6687956688 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872907505459E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0035 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 -0.000007978 0.000001143 -0.000002983 2 6 0.000028716 -0.000010771 -0.000000856 3 6 -0.000031419 -0.000044610 0.000001102 4 6 -0.000031354 0.000044666 -0.000001118 5 6 0.000028721 0.000010747 0.000000891 6 6 -0.000007998 -0.000001157 0.000002970 7 1 0.000002778 0.000002516 0.000001152 8 1 -0.000004813 0.000006177 0.000000129 9 1 -0.000004823 -0.000006171 -0.000000156 10 1 0.000002788 -0.000002511 -0.000001137 11 6 0.000013463 0.000039671 0.000003497 12 6 0.000013466 -0.000039687 -0.000003511 13 1 -0.000001727 0.000002670 0.000001892 14 1 0.000000941 0.000002581 -0.000002032 15 1 -0.000001717 -0.000002678 -0.000001888 16 1 0.000000956 -0.000002586 0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044666 RMS 0.000015632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029413 RMS 0.000009127 Search for a local minimum. Step number 12 out of a maximum of 82 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 2 3 4 5 6 7 8 9 10 11 12 DE= -4.41D-07 DEPred=-3.30D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.52D-02 DXMaxT set to 7.62D-01 ITU= 0 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.01030 0.01486 0.01849 0.01912 Eigenvalues --- 0.01988 0.02009 0.02104 0.02198 0.02440 Eigenvalues --- 0.03148 0.03148 0.03555 0.13923 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16234 0.22000 0.22421 0.24434 0.24804 Eigenvalues --- 0.25000 0.33864 0.34922 0.34953 0.34986 Eigenvalues --- 0.35050 0.35578 0.37194 0.37230 0.37230 Eigenvalues --- 0.37328 0.38346 0.40605 0.53162 0.61957 Eigenvalues --- 0.74635 0.88443 Eigenvalue 1 is 7.36D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38467 -0.35600 -0.35600 -0.32734 0.25990 D23 D12 D24 D9 D21 1 0.25988 0.24003 0.24002 0.23202 0.23201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.02120764D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72727 -0.44474 -0.42512 0.27169 -0.12909 Iteration 1 RMS(Cart)= 0.01290137 RMS(Int)= 0.00004217 Iteration 2 RMS(Cart)= 0.00006578 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00000 -0.00002 0.00000 -0.00001 2.54500 R2 2.75566 0.00000 -0.00006 -0.00002 -0.00006 2.75560 R3 2.05730 0.00000 0.00003 -0.00001 0.00002 2.05732 R4 2.78435 0.00002 0.00000 0.00002 0.00001 2.78436 R5 2.05985 -0.00001 0.00000 0.00000 0.00000 2.05986 R6 2.81079 0.00001 0.00010 -0.00001 0.00007 2.81086 R7 2.53900 -0.00003 -0.00002 0.00001 0.00000 2.53900 R8 2.78435 0.00002 0.00000 0.00002 0.00001 2.78436 R9 2.53900 -0.00003 -0.00002 0.00001 0.00000 2.53900 R10 2.54501 0.00000 -0.00002 0.00000 -0.00001 2.54500 R11 2.05985 -0.00001 0.00000 0.00000 0.00000 2.05986 R12 2.05730 0.00000 0.00003 -0.00001 0.00002 2.05732 R13 2.03995 0.00000 0.00002 0.00000 0.00001 2.03996 R14 2.04080 0.00000 0.00003 0.00000 0.00002 2.04082 R15 2.03995 0.00000 0.00002 0.00000 0.00001 2.03996 R16 2.04080 0.00000 0.00003 0.00000 0.00002 2.04082 A1 2.10617 0.00001 0.00005 0.00000 0.00003 2.10621 A2 2.12944 0.00000 -0.00004 0.00002 -0.00001 2.12943 A3 2.04757 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A4 2.13197 -0.00001 0.00017 0.00000 0.00013 2.13209 A5 2.12059 0.00001 -0.00006 0.00000 -0.00004 2.12055 A6 2.03062 0.00000 -0.00011 0.00000 -0.00008 2.03054 A7 2.04445 0.00000 0.00025 0.00000 0.00017 2.04462 A8 2.09631 0.00003 -0.00016 0.00003 -0.00009 2.09622 A9 2.14242 -0.00003 -0.00008 -0.00003 -0.00008 2.14234 A10 2.04445 0.00000 0.00025 0.00000 0.00017 2.04462 A11 2.14242 -0.00003 -0.00009 -0.00003 -0.00008 2.14234 A12 2.09631 0.00003 -0.00016 0.00003 -0.00009 2.09622 A13 2.13197 -0.00001 0.00017 0.00000 0.00013 2.13210 A14 2.03062 0.00000 -0.00011 0.00000 -0.00008 2.03054 A15 2.12059 0.00001 -0.00006 0.00000 -0.00004 2.12055 A16 2.10617 0.00001 0.00005 0.00000 0.00003 2.10621 A17 2.04757 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A18 2.12944 0.00000 -0.00004 0.00002 -0.00001 2.12943 A19 2.15339 0.00000 0.00005 -0.00001 0.00004 2.15343 A20 2.15862 0.00000 0.00004 0.00001 0.00004 2.15867 A21 1.97117 0.00000 -0.00009 0.00001 -0.00008 1.97108 A22 2.15339 0.00000 0.00006 -0.00001 0.00004 2.15343 A23 2.15862 0.00000 0.00003 0.00001 0.00004 2.15867 A24 1.97117 0.00000 -0.00009 0.00001 -0.00008 1.97108 D1 0.00279 0.00000 -0.00095 0.00003 -0.00092 0.00187 D2 3.14080 0.00000 0.00019 0.00009 0.00028 3.14108 D3 -3.13838 0.00000 -0.00104 -0.00007 -0.00111 -3.13949 D4 -0.00037 0.00000 0.00010 -0.00001 0.00009 -0.00028 D5 0.01616 0.00000 -0.00523 -0.00008 -0.00532 0.01084 D6 -3.12584 0.00000 -0.00514 0.00001 -0.00513 -3.13098 D7 -3.12584 0.00000 -0.00514 0.00001 -0.00513 -3.13098 D8 0.01534 0.00000 -0.00505 0.00010 -0.00495 0.01039 D9 -0.03809 0.00000 0.01247 0.00008 0.01254 -0.02555 D10 3.09907 0.00000 0.01397 0.00002 0.01399 3.11306 D11 3.10691 0.00000 0.01138 0.00002 0.01140 3.11831 D12 -0.03912 0.00000 0.01289 -0.00004 0.01285 -0.02627 D13 0.05377 0.00000 -0.01758 -0.00012 -0.01771 0.03606 D14 -3.08326 0.00000 -0.01913 -0.00007 -0.01920 -3.10246 D15 -3.08326 0.00000 -0.01913 -0.00007 -0.01920 -3.10246 D16 0.06290 0.00000 -0.02068 -0.00001 -0.02069 0.04221 D17 0.00510 0.00000 -0.00178 0.00005 -0.00174 0.00337 D18 -3.13500 0.00000 -0.00230 0.00008 -0.00223 -3.13723 D19 -3.14118 0.00000 -0.00019 -0.00001 -0.00020 -3.14138 D20 0.00190 0.00000 -0.00071 0.00002 -0.00069 0.00121 D21 -0.03809 0.00000 0.01247 0.00008 0.01254 -0.02555 D22 3.10691 0.00000 0.01138 0.00002 0.01140 3.11831 D23 3.09907 0.00000 0.01397 0.00002 0.01399 3.11306 D24 -0.03912 0.00000 0.01289 -0.00004 0.01285 -0.02627 D25 -3.14118 0.00000 -0.00019 -0.00001 -0.00020 -3.14138 D26 0.00190 0.00000 -0.00071 0.00002 -0.00069 0.00121 D27 0.00510 0.00000 -0.00178 0.00005 -0.00173 0.00337 D28 -3.13500 0.00000 -0.00230 0.00008 -0.00222 -3.13723 D29 0.00278 0.00000 -0.00095 0.00003 -0.00092 0.00187 D30 -3.13838 0.00000 -0.00104 -0.00007 -0.00111 -3.13949 D31 3.14079 0.00000 0.00020 0.00009 0.00028 3.14108 D32 -0.00037 0.00000 0.00010 -0.00001 0.00009 -0.00028 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.045144 0.001800 NO RMS Displacement 0.012901 0.001200 NO Predicted change in Energy=-1.254412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267963 -1.999750 -0.076671 2 6 0 -2.426265 -2.686677 -0.091513 3 6 0 -3.737119 -2.013904 -0.092566 4 6 0 -3.737057 -0.527302 -0.042617 5 6 0 -2.426146 0.145361 -0.043664 6 6 0 -1.267902 -0.541662 -0.058500 7 1 0 -0.300709 -2.499408 -0.077870 8 1 0 -2.441940 -3.776501 -0.105658 9 1 0 -2.441730 1.235187 -0.029518 10 1 0 -0.300606 -0.042085 -0.057296 11 6 0 -4.866939 -2.739432 -0.140809 12 6 0 -4.866817 0.198320 0.005620 13 1 0 -4.878748 1.277143 0.041933 14 1 0 -5.856446 -0.233981 0.013076 15 1 0 -4.878960 -3.818254 -0.177123 16 1 0 -5.856533 -2.307049 -0.148270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346756 0.000000 3 C 2.469248 1.473419 0.000000 4 C 2.875011 2.526553 1.487441 0.000000 5 C 2.438028 2.832443 2.526553 1.473419 0.000000 6 C 1.458201 2.438028 2.875011 2.469248 1.346756 7 H 1.088687 2.133833 3.470569 3.962188 3.393149 8 H 2.129767 1.090029 2.187330 3.498371 3.922385 9 H 3.441623 3.922385 3.498371 2.187330 1.090029 10 H 2.183714 3.393149 3.962188 3.470569 2.133833 11 C 3.674762 2.441742 1.343582 2.485919 3.780072 12 C 4.217824 3.780072 2.485919 1.343582 2.441743 13 H 4.877485 4.663084 3.486029 2.136967 2.702501 14 H 4.917334 4.218152 2.769627 2.140315 3.451678 15 H 4.044298 2.702500 2.136967 3.486029 4.663084 16 H 4.599406 3.451677 2.140315 2.769627 4.218152 6 7 8 9 10 6 C 0.000000 7 H 2.183714 0.000000 8 H 3.441623 2.493313 0.000000 9 H 2.129767 4.305056 5.012267 0.000000 10 H 1.088687 2.457409 4.305056 2.493313 0.000000 11 C 4.217824 4.572968 2.637683 4.657427 5.304154 12 C 3.674762 5.304154 4.657427 2.637683 4.572968 13 H 4.044298 5.935919 5.612410 2.438425 4.765458 14 H 4.599406 6.000554 4.921627 3.717600 5.559599 15 H 4.877485 4.765458 2.438425 5.612410 5.935918 16 H 4.917334 5.559598 3.717600 4.921627 6.000554 11 12 13 14 15 11 C 0.000000 12 C 2.941400 0.000000 13 H 4.020748 1.079500 0.000000 14 H 2.698165 1.079956 1.800062 0.000000 15 H 1.079500 4.020748 5.100104 3.720037 0.000000 16 H 1.079956 2.698165 3.720037 2.079337 1.800062 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848727 -0.728970 0.013803 2 6 0 0.690454 -1.416072 0.020534 3 6 0 -0.620429 -0.743718 -0.001631 4 6 0 -0.620429 0.743719 0.001631 5 6 0 0.690454 1.416073 -0.020534 6 6 0 1.848727 0.728970 -0.013803 7 1 0 2.816002 -1.228379 0.028284 8 1 0 0.674824 -2.505804 0.040603 9 1 0 0.674824 2.505805 -0.040603 10 1 0 2.816002 1.228379 -0.028284 11 6 0 -1.750219 -1.470451 -0.027073 12 6 0 -1.750219 1.470451 0.027073 13 1 0 -1.762195 2.549881 0.029506 14 1 0 -2.739830 1.038555 0.048098 15 1 0 -1.762194 -2.549881 -0.029506 16 1 0 -2.739830 -1.038556 -0.048098 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175572 2.3558376 1.3603604 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6677439904 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905768534E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0035 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 -0.000004806 -0.000005419 0.000002517 2 6 0.000010198 -0.000003581 -0.000000104 3 6 -0.000007320 -0.000013645 -0.000002271 4 6 -0.000007332 0.000013578 0.000002276 5 6 0.000010172 0.000003600 0.000000089 6 6 -0.000004776 0.000005426 -0.000002510 7 1 -0.000000802 0.000001150 -0.000001202 8 1 -0.000000965 0.000002608 -0.000000469 9 1 -0.000000950 -0.000002600 0.000000472 10 1 -0.000000810 -0.000001153 0.000001200 11 6 -0.000001725 0.000010842 0.000001231 12 6 -0.000001744 -0.000010814 -0.000001215 13 1 0.000002002 -0.000000090 -0.000000413 14 1 0.000003434 -0.000000297 -0.000000257 15 1 0.000001998 0.000000094 0.000000408 16 1 0.000003424 0.000000302 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013645 RMS 0.000004867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009621 RMS 0.000003154 Search for a local minimum. Step number 13 out of a maximum of 82 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 3 4 5 6 7 8 9 10 11 12 13 DE= -1.74D-07 DEPred=-1.25D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.39D-02 DXMaxT set to 7.62D-01 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.01022 0.01486 0.01848 0.01912 Eigenvalues --- 0.01988 0.02007 0.02086 0.02189 0.02440 Eigenvalues --- 0.03148 0.03148 0.03554 0.13949 0.15851 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16116 0.22000 0.22207 0.23736 0.24440 Eigenvalues --- 0.25000 0.33866 0.34868 0.34953 0.34986 Eigenvalues --- 0.35044 0.35674 0.37186 0.37230 0.37230 Eigenvalues --- 0.37305 0.38221 0.40232 0.53163 0.61957 Eigenvalues --- 0.73186 0.86271 Eigenvalue 1 is 4.25D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38405 -0.35603 -0.35603 -0.32801 0.25966 D23 D12 D24 D9 D21 1 0.25965 0.23932 0.23930 0.23241 0.23240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.26815072D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58120 -0.57255 -0.04559 0.06927 -0.03233 Iteration 1 RMS(Cart)= 0.00841451 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00002799 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 -0.00001 -0.00001 2.54499 R2 2.75560 0.00000 -0.00004 0.00002 -0.00001 2.75559 R3 2.05732 0.00000 0.00001 0.00000 0.00000 2.05733 R4 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R5 2.05986 0.00000 0.00001 0.00000 0.00001 2.05986 R6 2.81086 0.00000 0.00004 -0.00001 0.00002 2.81087 R7 2.53900 -0.00001 0.00001 0.00000 0.00001 2.53901 R8 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R9 2.53900 -0.00001 0.00001 0.00000 0.00001 2.53901 R10 2.54500 0.00000 -0.00001 -0.00001 -0.00001 2.54499 R11 2.05986 0.00000 0.00001 0.00000 0.00001 2.05986 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05733 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04083 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04083 A1 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04755 0.00000 -0.00001 0.00001 0.00000 2.04755 A4 2.13209 0.00000 0.00010 -0.00001 0.00006 2.13215 A5 2.12055 0.00000 -0.00004 0.00000 -0.00003 2.12052 A6 2.03054 0.00000 -0.00005 0.00001 -0.00002 2.03052 A7 2.04462 0.00000 0.00012 0.00001 0.00008 2.04469 A8 2.09622 0.00001 -0.00009 -0.00001 -0.00007 2.09616 A9 2.14234 -0.00001 -0.00003 0.00000 -0.00001 2.14233 A10 2.04462 0.00000 0.00012 0.00001 0.00008 2.04469 A11 2.14234 -0.00001 -0.00003 0.00000 -0.00001 2.14233 A12 2.09622 0.00001 -0.00009 -0.00001 -0.00007 2.09616 A13 2.13210 0.00000 0.00010 -0.00001 0.00006 2.13215 A14 2.03054 0.00000 -0.00005 0.00001 -0.00002 2.03051 A15 2.12055 0.00000 -0.00004 0.00000 -0.00003 2.12052 A16 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A17 2.04755 0.00000 -0.00001 0.00001 0.00000 2.04755 A18 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A19 2.15343 0.00000 0.00002 -0.00002 0.00001 2.15344 A20 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15868 A21 1.97108 0.00000 -0.00005 0.00003 -0.00002 1.97107 A22 2.15343 0.00000 0.00002 -0.00002 0.00001 2.15344 A23 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15868 A24 1.97108 0.00000 -0.00005 0.00003 -0.00002 1.97107 D1 0.00187 0.00000 -0.00062 0.00001 -0.00060 0.00126 D2 3.14108 0.00000 0.00014 -0.00001 0.00013 3.14121 D3 -3.13949 0.00000 -0.00075 0.00011 -0.00064 -3.14013 D4 -0.00028 0.00000 0.00000 0.00009 0.00010 -0.00018 D5 0.01084 0.00000 -0.00331 -0.00014 -0.00344 0.00740 D6 -3.13098 0.00000 -0.00318 -0.00023 -0.00341 -3.13439 D7 -3.13098 0.00000 -0.00318 -0.00023 -0.00341 -3.13439 D8 0.01039 0.00000 -0.00305 -0.00033 -0.00338 0.00701 D9 -0.02555 0.00000 0.00793 0.00022 0.00815 -0.01740 D10 3.11306 0.00000 0.00885 0.00028 0.00913 3.12219 D11 3.11831 0.00000 0.00721 0.00024 0.00745 3.12576 D12 -0.02627 0.00000 0.00813 0.00030 0.00843 -0.01784 D13 0.03606 0.00000 -0.01118 -0.00032 -0.01150 0.02456 D14 -3.10246 0.00000 -0.01212 -0.00039 -0.01251 -3.11496 D15 -3.10246 0.00000 -0.01212 -0.00038 -0.01251 -3.11496 D16 0.04221 0.00000 -0.01307 -0.00045 -0.01351 0.02869 D17 0.00337 0.00000 -0.00109 0.00000 -0.00109 0.00228 D18 -3.13723 0.00000 -0.00139 -0.00004 -0.00142 -3.13865 D19 -3.14138 0.00000 -0.00011 0.00006 -0.00005 -3.14144 D20 0.00121 0.00000 -0.00041 0.00003 -0.00039 0.00082 D21 -0.02555 0.00000 0.00793 0.00022 0.00815 -0.01740 D22 3.11831 0.00000 0.00721 0.00024 0.00745 3.12576 D23 3.11306 0.00000 0.00885 0.00028 0.00913 3.12219 D24 -0.02627 0.00000 0.00813 0.00030 0.00843 -0.01784 D25 -3.14138 0.00000 -0.00011 0.00006 -0.00005 -3.14143 D26 0.00121 0.00000 -0.00041 0.00003 -0.00039 0.00082 D27 0.00337 0.00000 -0.00109 0.00000 -0.00109 0.00228 D28 -3.13723 0.00000 -0.00139 -0.00004 -0.00142 -3.13865 D29 0.00187 0.00000 -0.00062 0.00001 -0.00060 0.00126 D30 -3.13949 0.00000 -0.00075 0.00011 -0.00064 -3.14013 D31 3.14108 0.00000 0.00014 -0.00001 0.00013 3.14121 D32 -0.00028 0.00000 0.00000 0.00009 0.00010 -0.00018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.029352 0.001800 NO RMS Displacement 0.008414 0.001200 NO Predicted change in Energy=-4.595084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267869 -1.999681 -0.080966 2 6 0 -2.426170 -2.686554 -0.097862 3 6 0 -3.737081 -2.013929 -0.091943 4 6 0 -3.737019 -0.527277 -0.043240 5 6 0 -2.426052 0.145238 -0.037315 6 6 0 -1.267808 -0.541732 -0.054205 7 1 0 -0.300606 -2.499294 -0.086741 8 1 0 -2.441803 -3.776282 -0.118279 9 1 0 -2.441594 1.234968 -0.016898 10 1 0 -0.300503 -0.042199 -0.048424 11 6 0 -4.867045 -2.739742 -0.131946 12 6 0 -4.866923 0.198630 -0.003243 13 1 0 -4.878867 1.277485 0.032130 14 1 0 -5.856688 -0.233429 -0.002456 15 1 0 -4.879079 -3.818596 -0.167319 16 1 0 -5.856774 -2.307600 -0.132738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469278 1.473414 0.000000 4 C 2.875082 2.526615 1.487449 0.000000 5 C 2.438026 2.832439 2.526615 1.473414 0.000000 6 C 1.458194 2.438026 2.875082 2.469278 1.346752 7 H 1.088690 2.133826 3.470587 3.962282 3.393157 8 H 2.129748 1.090032 2.187311 3.498464 3.922388 9 H 3.441611 3.922388 3.498463 2.187311 1.090032 10 H 2.183710 3.393157 3.962282 3.470587 2.133826 11 C 3.674828 2.441693 1.343586 2.485926 3.780280 12 C 4.218033 3.780280 2.485926 1.343586 2.441693 13 H 4.877695 4.663285 3.486039 2.136975 2.702426 14 H 4.917629 4.218457 2.769642 2.140328 3.451647 15 H 4.044348 2.702426 2.136975 3.486039 4.663284 16 H 4.599516 3.451647 2.140328 2.769643 4.218457 6 7 8 9 10 6 C 0.000000 7 H 2.183710 0.000000 8 H 3.441611 2.493275 0.000000 9 H 2.129748 4.305046 5.012275 0.000000 10 H 1.088690 2.457393 4.305046 2.493275 0.000000 11 C 4.218033 4.572989 2.637500 4.657721 5.304434 12 C 3.674828 5.304434 4.657721 2.637500 4.572990 13 H 4.044348 5.936216 5.612705 2.438137 4.765446 14 H 4.599516 6.000942 4.922059 3.717427 5.559665 15 H 4.877695 4.765445 2.438136 5.612705 5.936216 16 H 4.917629 5.559665 3.717427 4.922059 6.000942 11 12 13 14 15 11 C 0.000000 12 C 2.941189 0.000000 13 H 4.020593 1.079501 0.000000 14 H 2.697733 1.079958 1.800053 0.000000 15 H 1.079501 4.020593 5.099982 3.719720 0.000000 16 H 1.079958 2.697733 3.719720 2.078259 1.800053 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848799 -0.729037 0.009400 2 6 0 0.690527 -1.416151 0.013975 3 6 0 -0.620412 -0.743723 -0.001117 4 6 0 -0.620412 0.743724 0.001117 5 6 0 0.690527 1.416151 -0.013975 6 6 0 1.848799 0.729037 -0.009400 7 1 0 2.816083 -1.228546 0.019232 8 1 0 0.674939 -2.505985 0.027611 9 1 0 0.674939 2.505985 -0.027612 10 1 0 2.816084 1.228546 -0.019231 11 6 0 -1.750346 -1.470479 -0.018422 12 6 0 -1.750347 1.470479 0.018422 13 1 0 -1.762335 2.549912 0.020073 14 1 0 -2.740093 1.038614 0.032710 15 1 0 -1.762335 -2.549912 -0.020074 16 1 0 -2.740093 -1.038615 -0.032709 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177704 2.3558292 1.3602239 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673880638 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.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=898175. 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) = 0.872905206718E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0035 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 -0.000000600 -0.000001202 -0.000002061 2 6 0.000007473 -0.000004027 -0.000002282 3 6 -0.000006151 -0.000005985 0.000001840 4 6 -0.000006184 0.000005943 -0.000001847 5 6 0.000007451 0.000004045 0.000002294 6 6 -0.000000575 0.000001206 0.000002058 7 1 -0.000001087 0.000001555 0.000000581 8 1 -0.000000198 0.000001462 0.000000693 9 1 -0.000000190 -0.000001460 -0.000000689 10 1 -0.000001093 -0.000001558 -0.000000585 11 6 -0.000005124 0.000005393 0.000001470 12 6 -0.000005129 -0.000005378 -0.000001488 13 1 0.000002464 -0.000000461 0.000000149 14 1 0.000003249 -0.000001378 0.000000569 15 1 0.000002458 0.000000465 -0.000000138 16 1 0.000003237 0.000001381 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007473 RMS 0.000003184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007683 RMS 0.000002401 Search for a local minimum. Step number 14 out of a maximum of 82 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -5.62D-08 DEPred=-4.60D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.51D-02 DXMaxT set to 7.62D-01 ITU= 0 0 0 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.01032 0.01486 0.01854 0.01912 Eigenvalues --- 0.01988 0.02009 0.02073 0.02182 0.02440 Eigenvalues --- 0.03148 0.03148 0.03557 0.13926 0.15712 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16088 0.21744 0.22000 0.23248 0.24443 Eigenvalues --- 0.25000 0.33866 0.34849 0.34953 0.34986 Eigenvalues --- 0.35024 0.35780 0.37158 0.37230 0.37230 Eigenvalues --- 0.37296 0.38032 0.40059 0.53164 0.61957 Eigenvalues --- 0.71386 0.83526 Eigenvalue 1 is 2.57D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38402 -0.35631 -0.35630 -0.32858 0.25981 D23 D12 D24 D9 D21 1 0.25980 0.23881 0.23879 0.23285 0.23285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.07862783D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.18328 0.16966 -0.33788 -0.00533 -0.00974 Iteration 1 RMS(Cart)= 0.00659942 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00001722 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R2 2.75559 0.00000 -0.00003 0.00000 -0.00001 2.75558 R3 2.05733 0.00000 0.00001 -0.00001 0.00000 2.05733 R4 2.78435 0.00001 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81087 0.00000 0.00003 -0.00001 0.00001 2.81088 R7 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R8 2.78435 0.00001 0.00000 0.00000 0.00000 2.78435 R9 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R10 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00001 -0.00001 0.00000 2.05733 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04083 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04083 A1 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04754 A4 2.13215 0.00000 0.00006 0.00000 0.00003 2.13218 A5 2.12052 0.00000 -0.00002 -0.00001 -0.00002 2.12050 A6 2.03052 0.00000 -0.00004 0.00001 -0.00001 2.03050 A7 2.04469 0.00000 0.00008 0.00000 0.00004 2.04473 A8 2.09616 0.00001 -0.00005 0.00000 -0.00003 2.09612 A9 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14233 A10 2.04469 0.00000 0.00008 0.00000 0.00004 2.04473 A11 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14233 A12 2.09616 0.00001 -0.00005 0.00000 -0.00003 2.09612 A13 2.13215 0.00000 0.00006 0.00000 0.00003 2.13218 A14 2.03051 0.00000 -0.00004 0.00001 -0.00001 2.03050 A15 2.12052 0.00000 -0.00002 -0.00001 -0.00002 2.12050 A16 2.10622 0.00000 0.00001 0.00000 0.00001 2.10622 A17 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15344 0.00000 0.00002 -0.00002 0.00000 2.15344 A20 2.15868 0.00000 0.00002 -0.00002 0.00000 2.15868 A21 1.97107 0.00000 -0.00003 0.00003 0.00000 1.97107 A22 2.15344 0.00000 0.00002 -0.00002 0.00000 2.15344 A23 2.15868 0.00000 0.00002 -0.00002 0.00000 2.15868 A24 1.97107 0.00000 -0.00003 0.00003 0.00000 1.97107 D1 0.00126 0.00000 -0.00047 0.00001 -0.00047 0.00080 D2 3.14121 0.00000 0.00012 0.00004 0.00016 3.14136 D3 -3.14013 0.00000 -0.00056 0.00000 -0.00056 -3.14069 D4 -0.00018 0.00000 0.00004 0.00002 0.00006 -0.00012 D5 0.00740 0.00000 -0.00265 -0.00008 -0.00273 0.00466 D6 -3.13439 0.00000 -0.00257 -0.00007 -0.00264 -3.13703 D7 -3.13439 0.00000 -0.00257 -0.00007 -0.00264 -3.13703 D8 0.00701 0.00000 -0.00249 -0.00006 -0.00255 0.00446 D9 -0.01740 0.00000 0.00629 0.00014 0.00643 -0.01097 D10 3.12219 0.00000 0.00703 0.00013 0.00716 3.12935 D11 3.12576 0.00000 0.00573 0.00011 0.00584 3.13160 D12 -0.01784 0.00000 0.00647 0.00010 0.00657 -0.01127 D13 0.02456 0.00000 -0.00887 -0.00020 -0.00908 0.01549 D14 -3.11496 0.00000 -0.00963 -0.00019 -0.00983 -3.12479 D15 -3.11496 0.00000 -0.00963 -0.00019 -0.00983 -3.12479 D16 0.02869 0.00000 -0.01039 -0.00018 -0.01058 0.01812 D17 0.00228 0.00000 -0.00086 0.00001 -0.00085 0.00143 D18 -3.13865 0.00000 -0.00112 0.00003 -0.00109 -3.13974 D19 -3.14144 0.00000 -0.00008 0.00000 -0.00008 -3.14152 D20 0.00082 0.00000 -0.00033 0.00002 -0.00031 0.00050 D21 -0.01740 0.00000 0.00629 0.00014 0.00643 -0.01097 D22 3.12576 0.00000 0.00573 0.00011 0.00584 3.13160 D23 3.12219 0.00000 0.00703 0.00013 0.00716 3.12935 D24 -0.01784 0.00000 0.00647 0.00010 0.00657 -0.01127 D25 -3.14143 0.00000 -0.00008 0.00000 -0.00008 -3.14152 D26 0.00082 0.00000 -0.00033 0.00002 -0.00031 0.00050 D27 0.00228 0.00000 -0.00086 0.00001 -0.00085 0.00143 D28 -3.13865 0.00000 -0.00112 0.00003 -0.00109 -3.13974 D29 0.00126 0.00000 -0.00047 0.00001 -0.00047 0.00080 D30 -3.14013 0.00000 -0.00056 0.00000 -0.00056 -3.14069 D31 3.14121 0.00000 0.00012 0.00004 0.00016 3.14136 D32 -0.00018 0.00000 0.00004 0.00002 0.00006 -0.00012 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.023029 0.001800 NO RMS Displacement 0.006599 0.001200 NO Predicted change in Energy=-2.310960D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267817 -1.999607 -0.084352 2 6 0 -2.426119 -2.686436 -0.102857 3 6 0 -3.737063 -2.013947 -0.091443 4 6 0 -3.737001 -0.527260 -0.043741 5 6 0 -2.426000 0.145121 -0.032320 6 6 0 -1.267756 -0.541805 -0.050818 7 1 0 -0.300549 -2.499156 -0.093683 8 1 0 -2.441728 -3.776064 -0.128171 9 1 0 -2.441519 1.234750 -0.007007 10 1 0 -0.300446 -0.042337 -0.041483 11 6 0 -4.867106 -2.739973 -0.124984 12 6 0 -4.866983 0.198861 -0.010205 13 1 0 -4.878933 1.277739 0.024451 14 1 0 -5.856814 -0.233027 -0.014643 15 1 0 -4.879145 -3.818850 -0.159641 16 1 0 -5.856900 -2.308002 -0.120551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469298 1.473414 0.000000 4 C 2.875122 2.526649 1.487452 0.000000 5 C 2.438023 2.832436 2.526649 1.473414 0.000000 6 C 1.458188 2.438022 2.875122 2.469298 1.346751 7 H 1.088690 2.133824 3.470600 3.962332 3.393157 8 H 2.129738 1.090033 2.187305 3.498513 3.922388 9 H 3.441601 3.922388 3.498513 2.187304 1.090033 10 H 2.183701 3.393157 3.962332 3.470600 2.133824 11 C 3.674870 2.441674 1.343590 2.485928 3.780390 12 C 4.218146 3.780390 2.485927 1.343590 2.441675 13 H 4.877806 4.663389 3.486042 2.136979 2.702393 14 H 4.917780 4.218610 2.769642 2.140333 3.451636 15 H 4.044379 2.702392 2.136979 3.486042 4.663389 16 H 4.599576 3.451636 2.140333 2.769642 4.218610 6 7 8 9 10 6 C 0.000000 7 H 2.183701 0.000000 8 H 3.441601 2.493257 0.000000 9 H 2.129738 4.305034 5.012278 0.000000 10 H 1.088690 2.457373 4.305034 2.493257 0.000000 11 C 4.218146 4.573010 2.637414 4.657876 5.304582 12 C 3.674870 5.304582 4.657876 2.637414 4.573010 13 H 4.044379 5.936371 5.612859 2.437997 4.765448 14 H 4.599576 6.001139 4.922277 3.717347 5.559704 15 H 4.877806 4.765447 2.437996 5.612859 5.936370 16 H 4.917780 5.559704 3.717347 4.922277 6.001139 11 12 13 14 15 11 C 0.000000 12 C 2.941074 0.000000 13 H 4.020507 1.079501 0.000000 14 H 2.697494 1.079959 1.800054 0.000000 15 H 1.079501 4.020507 5.099912 3.719541 0.000000 16 H 1.079959 2.697494 3.719541 2.077676 1.800054 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848840 -0.729070 0.005929 2 6 0 0.690567 -1.416190 0.008816 3 6 0 -0.620405 -0.743726 -0.000702 4 6 0 -0.620405 0.743726 0.000702 5 6 0 0.690568 1.416190 -0.008816 6 6 0 1.848840 0.729070 -0.005929 7 1 0 2.816130 -1.228627 0.012149 8 1 0 0.675004 -2.506078 0.017431 9 1 0 0.675004 2.506078 -0.017431 10 1 0 2.816130 1.228627 -0.012148 11 6 0 -1.750418 -1.470491 -0.011624 12 6 0 -1.750418 1.470491 0.011624 13 1 0 -1.762412 2.549925 0.012682 14 1 0 -2.740230 1.038633 0.020636 15 1 0 -1.762412 -2.549925 -0.012682 16 1 0 -2.740230 -1.038633 -0.020635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178903 2.3558152 1.3601515 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671605268 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.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=898175. 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) = 0.872904951827E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0035 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 -0.000000240 -0.000001500 0.000000497 2 6 0.000004831 -0.000003610 -0.000000484 3 6 -0.000004783 -0.000003903 -0.000000773 4 6 -0.000004810 0.000003866 0.000000778 5 6 0.000004822 0.000003623 0.000000475 6 6 -0.000000222 0.000001505 -0.000000494 7 1 -0.000000852 0.000000892 -0.000000392 8 1 -0.000000081 0.000001142 -0.000000021 9 1 -0.000000074 -0.000001142 0.000000031 10 1 -0.000000857 -0.000000895 0.000000387 11 6 -0.000003923 0.000003675 0.000000359 12 6 -0.000003933 -0.000003662 -0.000000359 13 1 0.000002248 -0.000000615 -0.000000537 14 1 0.000002819 -0.000001367 0.000000264 15 1 0.000002244 0.000000620 0.000000538 16 1 0.000002810 0.000001369 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004831 RMS 0.000002286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005781 RMS 0.000001843 Search for a local minimum. Step number 15 out of a maximum of 82 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.55D-08 DEPred=-2.31D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.76D-02 DXMaxT set to 7.62D-01 ITU= 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.01057 0.01486 0.01855 0.01912 Eigenvalues --- 0.01988 0.02010 0.02090 0.02180 0.02440 Eigenvalues --- 0.03148 0.03148 0.03560 0.13688 0.15667 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16086 0.21325 0.22000 0.23136 0.24444 Eigenvalues --- 0.25000 0.33866 0.34784 0.34953 0.34966 Eigenvalues --- 0.34986 0.35681 0.37157 0.37230 0.37230 Eigenvalues --- 0.37310 0.38027 0.39902 0.53164 0.61957 Eigenvalues --- 0.70026 0.81320 Eigenvalue 1 is 1.89D-05 Eigenvector: D16 D14 D15 D13 D10 1 0.38424 0.35612 0.35611 0.32799 -0.25977 D23 D12 D24 D9 D21 1 -0.25977 -0.23928 -0.23928 -0.23243 -0.23243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.59692742D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62882 -0.21371 -0.30418 -0.17134 0.06042 Iteration 1 RMS(Cart)= 0.00810771 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R3 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05987 R6 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00001 0.00000 0.00001 2.53902 R8 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R9 2.53902 0.00000 0.00001 0.00000 0.00001 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05987 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04083 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00000 0.00000 0.00000 2.04083 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13218 0.00000 0.00004 -0.00001 0.00002 2.13220 A5 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A6 2.03050 0.00000 -0.00002 0.00000 0.00000 2.03050 A7 2.04473 0.00000 0.00006 0.00000 0.00003 2.04476 A8 2.09612 0.00001 -0.00004 0.00001 -0.00002 2.09610 A9 2.14233 -0.00001 -0.00001 -0.00001 -0.00001 2.14232 A10 2.04473 0.00000 0.00006 0.00000 0.00003 2.04476 A11 2.14233 -0.00001 -0.00001 -0.00001 -0.00001 2.14232 A12 2.09612 0.00001 -0.00004 0.00001 -0.00002 2.09610 A13 2.13218 0.00000 0.00004 -0.00001 0.00002 2.13220 A14 2.03050 0.00000 -0.00002 0.00000 0.00000 2.03050 A15 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15343 A20 2.15868 0.00000 0.00001 -0.00001 -0.00001 2.15867 A21 1.97107 0.00000 -0.00001 0.00002 0.00001 1.97108 A22 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15343 A23 2.15868 0.00000 0.00001 -0.00001 -0.00001 2.15867 A24 1.97107 0.00000 -0.00001 0.00002 0.00001 1.97108 D1 0.00080 0.00000 -0.00056 -0.00001 -0.00057 0.00022 D2 3.14136 0.00000 0.00018 -0.00002 0.00016 3.14153 D3 -3.14069 0.00000 -0.00064 0.00000 -0.00065 -3.14134 D4 -0.00012 0.00000 0.00010 -0.00001 0.00009 -0.00003 D5 0.00466 0.00000 -0.00337 0.00003 -0.00334 0.00132 D6 -3.13703 0.00000 -0.00330 0.00002 -0.00328 -3.14031 D7 -3.13703 0.00000 -0.00330 0.00002 -0.00328 -3.14031 D8 0.00446 0.00000 -0.00322 0.00001 -0.00321 0.00125 D9 -0.01097 0.00000 0.00790 -0.00002 0.00787 -0.00309 D10 3.12935 0.00000 0.00881 -0.00002 0.00879 3.13814 D11 3.13160 0.00000 0.00719 -0.00002 0.00717 3.13877 D12 -0.01127 0.00000 0.00811 -0.00001 0.00809 -0.00318 D13 0.01549 0.00000 -0.01116 0.00004 -0.01112 0.00437 D14 -3.12479 0.00000 -0.01210 0.00004 -0.01206 -3.13685 D15 -3.12479 0.00000 -0.01210 0.00004 -0.01206 -3.13685 D16 0.01812 0.00000 -0.01304 0.00003 -0.01301 0.00511 D17 0.00143 0.00000 -0.00105 0.00001 -0.00103 0.00039 D18 -3.13974 0.00000 -0.00136 0.00002 -0.00134 -3.14108 D19 -3.14152 0.00000 -0.00008 0.00002 -0.00006 -3.14158 D20 0.00050 0.00000 -0.00039 0.00002 -0.00037 0.00014 D21 -0.01097 0.00000 0.00790 -0.00002 0.00787 -0.00310 D22 3.13160 0.00000 0.00719 -0.00002 0.00717 3.13877 D23 3.12935 0.00000 0.00881 -0.00002 0.00879 3.13814 D24 -0.01127 0.00000 0.00811 -0.00001 0.00809 -0.00318 D25 -3.14152 0.00000 -0.00008 0.00002 -0.00006 -3.14158 D26 0.00050 0.00000 -0.00039 0.00002 -0.00037 0.00014 D27 0.00143 0.00000 -0.00105 0.00001 -0.00103 0.00039 D28 -3.13974 0.00000 -0.00136 0.00002 -0.00134 -3.14108 D29 0.00080 0.00000 -0.00056 -0.00001 -0.00057 0.00022 D30 -3.14069 0.00000 -0.00064 0.00000 -0.00065 -3.14134 D31 3.14136 0.00000 0.00018 -0.00002 0.00016 3.14153 D32 -0.00012 0.00000 0.00010 -0.00001 0.00009 -0.00003 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.028270 0.001800 NO RMS Displacement 0.008108 0.001200 NO Predicted change in Energy=-1.189256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267785 -1.999500 -0.088503 2 6 0 -2.426088 -2.686272 -0.108984 3 6 0 -3.737052 -2.013966 -0.090835 4 6 0 -3.736990 -0.527240 -0.044349 5 6 0 -2.425970 0.144956 -0.026193 6 6 0 -1.267724 -0.541913 -0.046668 7 1 0 -0.300514 -2.498941 -0.102229 8 1 0 -2.441683 -3.775744 -0.140326 9 1 0 -2.441474 1.234430 0.005148 10 1 0 -0.300411 -0.042552 -0.032937 11 6 0 -4.867145 -2.740244 -0.116436 12 6 0 -4.867023 0.199132 -0.018753 13 1 0 -4.878971 1.278038 0.015000 14 1 0 -5.856889 -0.232560 -0.029603 15 1 0 -4.879184 -3.819149 -0.150190 16 1 0 -5.856975 -2.308470 -0.105591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469311 1.473415 0.000000 4 C 2.875147 2.526670 1.487452 0.000000 5 C 2.438025 2.832439 2.526670 1.473415 0.000000 6 C 1.458187 2.438025 2.875147 2.469311 1.346753 7 H 1.088689 2.133824 3.470609 3.962364 3.393161 8 H 2.129734 1.090034 2.187303 3.498544 3.922393 9 H 3.441601 3.922393 3.498544 2.187303 1.090034 10 H 2.183699 3.393161 3.962364 3.470609 2.133824 11 C 3.674898 2.441665 1.343594 2.485927 3.780458 12 C 4.218217 3.780458 2.485927 1.343594 2.441665 13 H 4.877872 4.663450 3.486039 2.136977 2.702367 14 H 4.917867 4.218696 2.769633 2.140332 3.451627 15 H 4.044395 2.702366 2.136977 3.486040 4.663450 16 H 4.599611 3.451627 2.140332 2.769633 4.218696 6 7 8 9 10 6 C 0.000000 7 H 2.183699 0.000000 8 H 3.441601 2.493247 0.000000 9 H 2.129734 4.305032 5.012285 0.000000 10 H 1.088689 2.457366 4.305032 2.493247 0.000000 11 C 4.218218 4.573024 2.637366 4.657971 5.304675 12 C 3.674898 5.304675 4.657971 2.637366 4.573025 13 H 4.044395 5.936463 5.612951 2.437908 4.765445 14 H 4.599611 6.001255 4.922403 3.717301 5.559726 15 H 4.877872 4.765445 2.437908 5.612951 5.936463 16 H 4.917867 5.559726 3.717301 4.922403 6.001255 11 12 13 14 15 11 C 0.000000 12 C 2.940999 0.000000 13 H 4.020449 1.079500 0.000000 14 H 2.697335 1.079958 1.800060 0.000000 15 H 1.079500 4.020449 5.099863 3.719418 0.000000 16 H 1.079958 2.697335 3.719418 2.077300 1.800060 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848866 -0.729092 0.001674 2 6 0 0.690592 -1.416217 0.002488 3 6 0 -0.620400 -0.743726 -0.000198 4 6 0 -0.620400 0.743726 0.000198 5 6 0 0.690592 1.416217 -0.002488 6 6 0 1.848866 0.729092 -0.001674 7 1 0 2.816159 -1.228678 0.003427 8 1 0 0.675043 -2.506138 0.004919 9 1 0 0.675043 2.506138 -0.004920 10 1 0 2.816159 1.228678 -0.003427 11 6 0 -1.750463 -1.470496 -0.003279 12 6 0 -1.750463 1.470496 0.003279 13 1 0 -1.762457 2.549929 0.003586 14 1 0 -2.740311 1.038634 0.005815 15 1 0 -1.762457 -2.549929 -0.003586 16 1 0 -2.740311 -1.038634 -0.005814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179635 2.3558040 1.3601065 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6669866994 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.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=898175. 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) = 0.872904808850E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 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 -0.000002485 -0.000000114 -0.000000431 2 6 0.000005130 -0.000001220 -0.000000153 3 6 -0.000003919 -0.000004308 -0.000000305 4 6 -0.000003937 0.000004302 0.000000300 5 6 0.000005133 0.000001224 0.000000154 6 6 -0.000002482 0.000000116 0.000000432 7 1 -0.000000732 0.000000636 0.000000088 8 1 -0.000000101 0.000001248 0.000000004 9 1 -0.000000101 -0.000001251 0.000000004 10 1 -0.000000733 -0.000000637 -0.000000092 11 6 -0.000000880 0.000003419 0.000000086 12 6 -0.000000882 -0.000003417 -0.000000094 13 1 0.000001317 -0.000000425 -0.000000365 14 1 0.000001680 -0.000000856 0.000000226 15 1 0.000001314 0.000000427 0.000000370 16 1 0.000001677 0.000000856 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004323 RMS 0.000001419 Search for a local minimum. Step number 16 out of a maximum of 82 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.43D-08 DEPred=-1.19D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.39D-02 DXMaxT set to 7.62D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.01064 0.01486 0.01840 0.01912 Eigenvalues --- 0.01979 0.01988 0.02013 0.02191 0.02440 Eigenvalues --- 0.03148 0.03148 0.03564 0.13502 0.15678 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16077 0.21107 0.22000 0.23153 0.24445 Eigenvalues --- 0.25000 0.33866 0.34739 0.34922 0.34953 Eigenvalues --- 0.34986 0.35679 0.37098 0.37230 0.37230 Eigenvalues --- 0.37274 0.37911 0.39915 0.53164 0.61957 Eigenvalues --- 0.69490 0.79813 Eigenvalue 1 is 1.50D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38405 -0.35624 -0.35624 -0.32842 0.25976 D23 D12 D24 D9 D21 1 0.25975 0.23893 0.23893 0.23272 0.23272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.37885013D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.38148 -0.67660 0.13854 0.28075 -0.12417 Iteration 1 RMS(Cart)= 0.00139469 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00000 0.00001 2.81088 R7 2.53902 0.00000 0.00000 0.00000 -0.00001 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 -0.00001 2.53902 R10 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R11 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13220 0.00000 0.00000 -0.00001 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A8 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A9 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A10 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A11 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A12 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 -0.00001 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00000 0.00000 0.00000 2.15343 A20 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97108 0.00000 0.00000 0.00001 0.00001 1.97109 A22 2.15343 0.00000 0.00000 0.00000 0.00000 2.15343 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97108 0.00000 0.00000 0.00001 0.00001 1.97109 D1 0.00022 0.00000 -0.00010 0.00001 -0.00009 0.00013 D2 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D3 -3.14134 0.00000 -0.00012 0.00001 -0.00011 -3.14144 D4 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 D5 0.00132 0.00000 -0.00059 0.00001 -0.00058 0.00074 D6 -3.14031 0.00000 -0.00057 0.00000 -0.00057 -3.14088 D7 -3.14031 0.00000 -0.00057 0.00000 -0.00057 -3.14088 D8 0.00125 0.00000 -0.00056 0.00000 -0.00055 0.00070 D9 -0.00309 0.00000 0.00139 -0.00003 0.00136 -0.00174 D10 3.13814 0.00000 0.00155 -0.00004 0.00151 3.13965 D11 3.13877 0.00000 0.00126 -0.00003 0.00124 3.14001 D12 -0.00318 0.00000 0.00143 -0.00003 0.00139 -0.00179 D13 0.00437 0.00000 -0.00196 0.00004 -0.00192 0.00246 D14 -3.13685 0.00000 -0.00213 0.00005 -0.00207 -3.13893 D15 -3.13685 0.00000 -0.00213 0.00005 -0.00208 -3.13893 D16 0.00511 0.00000 -0.00229 0.00006 -0.00223 0.00288 D17 0.00039 0.00000 -0.00019 0.00002 -0.00017 0.00023 D18 -3.14108 0.00000 -0.00024 0.00003 -0.00022 -3.14130 D19 -3.14158 0.00000 -0.00002 0.00001 0.00000 -3.14158 D20 0.00014 0.00000 -0.00007 0.00002 -0.00005 0.00008 D21 -0.00310 0.00000 0.00139 -0.00003 0.00136 -0.00174 D22 3.13877 0.00000 0.00126 -0.00003 0.00124 3.14001 D23 3.13814 0.00000 0.00155 -0.00004 0.00151 3.13965 D24 -0.00318 0.00000 0.00143 -0.00003 0.00139 -0.00179 D25 -3.14158 0.00000 -0.00002 0.00001 0.00000 -3.14158 D26 0.00014 0.00000 -0.00007 0.00002 -0.00005 0.00008 D27 0.00039 0.00000 -0.00019 0.00002 -0.00017 0.00023 D28 -3.14108 0.00000 -0.00024 0.00003 -0.00022 -3.14130 D29 0.00022 0.00000 -0.00010 0.00001 -0.00009 0.00013 D30 -3.14134 0.00000 -0.00012 0.00001 -0.00011 -3.14144 D31 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D32 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004845 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-9.990768D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,16) 1.08 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,14) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1659 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4951 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1561 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.0979 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1561 -DE/DX = 0.0 ! ! A11 A(3,4,12) 122.746 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.098 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4951 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3155 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,11,15) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,11,16) 123.6829 -DE/DX = 0.0 ! ! A21 A(15,11,16) 112.9345 -DE/DX = 0.0 ! ! A22 A(4,12,13) 123.3825 -DE/DX = 0.0 ! ! A23 A(4,12,14) 123.6829 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.9345 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0127 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9962 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9853 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0757 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9263 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9263 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0717 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1773 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.8021 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8384 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -0.1822 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2505 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -179.7284 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.7284 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) 0.2928 -DE/DX = 0.0 ! ! D17 D(2,3,11,15) 0.0225 -DE/DX = 0.0 ! ! D18 D(2,3,11,16) -179.9705 -DE/DX = 0.0 ! ! D19 D(4,3,11,15) -179.9992 -DE/DX = 0.0 ! ! D20 D(4,3,11,16) 0.0077 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1773 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.8383 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 179.8021 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -0.1822 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) -179.9992 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) 0.0077 -DE/DX = 0.0 ! ! D27 D(5,4,12,13) 0.0225 -DE/DX = 0.0 ! ! D28 D(5,4,12,14) -179.9705 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0127 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9852 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9962 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267785 -1.999500 -0.088503 2 6 0 -2.426088 -2.686272 -0.108984 3 6 0 -3.737052 -2.013966 -0.090835 4 6 0 -3.736990 -0.527240 -0.044349 5 6 0 -2.425970 0.144956 -0.026193 6 6 0 -1.267724 -0.541913 -0.046668 7 1 0 -0.300514 -2.498941 -0.102229 8 1 0 -2.441683 -3.775744 -0.140326 9 1 0 -2.441474 1.234430 0.005148 10 1 0 -0.300411 -0.042552 -0.032937 11 6 0 -4.867145 -2.740244 -0.116436 12 6 0 -4.867023 0.199132 -0.018753 13 1 0 -4.878971 1.278038 0.015000 14 1 0 -5.856889 -0.232560 -0.029603 15 1 0 -4.879184 -3.819149 -0.150190 16 1 0 -5.856975 -2.308470 -0.105591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469311 1.473415 0.000000 4 C 2.875147 2.526670 1.487452 0.000000 5 C 2.438025 2.832439 2.526670 1.473415 0.000000 6 C 1.458187 2.438025 2.875147 2.469311 1.346753 7 H 1.088689 2.133824 3.470609 3.962364 3.393161 8 H 2.129734 1.090034 2.187303 3.498544 3.922393 9 H 3.441601 3.922393 3.498544 2.187303 1.090034 10 H 2.183699 3.393161 3.962364 3.470609 2.133824 11 C 3.674898 2.441665 1.343594 2.485927 3.780458 12 C 4.218217 3.780458 2.485927 1.343594 2.441665 13 H 4.877872 4.663450 3.486039 2.136977 2.702367 14 H 4.917867 4.218696 2.769633 2.140332 3.451627 15 H 4.044395 2.702366 2.136977 3.486040 4.663450 16 H 4.599611 3.451627 2.140332 2.769633 4.218696 6 7 8 9 10 6 C 0.000000 7 H 2.183699 0.000000 8 H 3.441601 2.493247 0.000000 9 H 2.129734 4.305032 5.012285 0.000000 10 H 1.088689 2.457366 4.305032 2.493247 0.000000 11 C 4.218218 4.573024 2.637366 4.657971 5.304675 12 C 3.674898 5.304675 4.657971 2.637366 4.573025 13 H 4.044395 5.936463 5.612951 2.437908 4.765445 14 H 4.599611 6.001255 4.922403 3.717301 5.559726 15 H 4.877872 4.765445 2.437908 5.612951 5.936463 16 H 4.917867 5.559726 3.717301 4.922403 6.001255 11 12 13 14 15 11 C 0.000000 12 C 2.940999 0.000000 13 H 4.020449 1.079500 0.000000 14 H 2.697335 1.079958 1.800060 0.000000 15 H 1.079500 4.020449 5.099863 3.719418 0.000000 16 H 1.079958 2.697335 3.719418 2.077300 1.800060 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848866 -0.729092 0.001674 2 6 0 0.690592 -1.416217 0.002488 3 6 0 -0.620400 -0.743726 -0.000198 4 6 0 -0.620400 0.743726 0.000198 5 6 0 0.690592 1.416217 -0.002488 6 6 0 1.848866 0.729092 -0.001674 7 1 0 2.816159 -1.228678 0.003427 8 1 0 0.675043 -2.506138 0.004919 9 1 0 0.675043 2.506138 -0.004920 10 1 0 2.816159 1.228678 -0.003427 11 6 0 -1.750463 -1.470496 -0.003279 12 6 0 -1.750463 1.470496 0.003279 13 1 0 -1.762457 2.549929 0.003586 14 1 0 -2.740311 1.038634 0.005815 15 1 0 -1.762457 -2.549929 -0.003586 16 1 0 -2.740311 -1.038634 -0.005814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179635 2.3558040 1.3601065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937886 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937886 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.853872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366009 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 H 0.000000 0.841796 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841796 Mulliken charges: 1 1 C -0.138147 2 C -0.169429 3 C 0.062114 4 C 0.062114 5 C -0.169429 6 C -0.138147 7 H 0.146128 8 H 0.150736 9 H 0.150736 10 H 0.146128 11 C -0.366009 12 C -0.366009 13 H 0.156403 14 H 0.158204 15 H 0.156403 16 H 0.158204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018693 3 C 0.062114 4 C 0.062114 5 C -0.018693 6 C 0.007981 11 C -0.051402 12 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866669866994D+02 E-N=-3.231310219512D+02 KE=-2.480822674867D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8|YTS15|20-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.2677851196,-1.9994996506,-0.0885031052|C,-2.4260884 476,-2.6862720859,-0.1089842521|C,-3.7370524337,-2.0139660115,-0.09083 47996|C,-3.7369904607,-0.5272402269,-0.0443487162|C,-2.4259704434,0.14 49563708,-0.0261927537|C,-1.2677243679,-0.5419128035,-0.0466676506|H,- 0.3005136872,-2.4989409197,-0.1022285305|H,-2.4416826201,-3.7757441776 ,-0.1403259252|H,-2.441473798,1.2344297782,0.0051484181|H,-0.300411299 3,-0.0425523099,-0.0329371158|C,-4.867145266,-2.7402440785,-0.11643647 73|C,-4.8670228096,0.1991321439,-0.0187526088|H,-4.878971455,1.2780381 155,0.0150004318|H,-5.8568887998,-0.2325596146,-0.0296026053|H,-4.8791 837434,-3.8191490508,-0.1501897121|H,-5.8569752786,-2.3084697288,-0.10 55913275||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2.746e- 009|RMSF=1.925e-006|Dipole=0.0971033,-0.0000041,0.0000002|PG=C01 [X(C8 H8)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 13:38:00 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: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2677851196,-1.9994996506,-0.0885031052 C,0,-2.4260884476,-2.6862720859,-0.1089842521 C,0,-3.7370524337,-2.0139660115,-0.0908347996 C,0,-3.7369904607,-0.5272402269,-0.0443487162 C,0,-2.4259704434,0.1449563708,-0.0261927537 C,0,-1.2677243679,-0.5419128035,-0.0466676506 H,0,-0.3005136872,-2.4989409197,-0.1022285305 H,0,-2.4416826201,-3.7757441776,-0.1403259252 H,0,-2.441473798,1.2344297782,0.0051484181 H,0,-0.3004112993,-0.0425523099,-0.0329371158 C,0,-4.867145266,-2.7402440785,-0.1164364773 C,0,-4.8670228096,0.1991321439,-0.0187526088 H,0,-4.878971455,1.2780381155,0.0150004318 H,0,-5.8568887998,-0.2325596146,-0.0296026053 H,0,-4.8791837434,-3.8191490508,-0.1501897121 H,0,-5.8569752786,-2.3084697288,-0.1055913275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6778 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0067 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1659 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4951 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.339 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1561 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.0979 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 122.746 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1561 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 122.746 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.098 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1659 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4951 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3155 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0067 calculate D2E/DX2 analytically ! ! A19 A(3,11,15) 123.3825 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 123.6829 calculate D2E/DX2 analytically ! ! A21 A(15,11,16) 112.9345 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 123.3825 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 123.6829 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 112.9345 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0127 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9962 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9853 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0757 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9263 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9263 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0717 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1773 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.8021 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8384 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -0.1822 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.2505 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -179.7284 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -179.7284 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,12) 0.2928 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,15) 0.0225 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,16) -179.9705 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,15) -179.9992 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,16) 0.0077 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.1773 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 179.8383 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 179.8021 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -0.1822 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,13) -179.9992 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,14) 0.0077 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,13) 0.0225 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,14) -179.9705 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0127 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9852 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9962 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0017 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267785 -1.999500 -0.088503 2 6 0 -2.426088 -2.686272 -0.108984 3 6 0 -3.737052 -2.013966 -0.090835 4 6 0 -3.736990 -0.527240 -0.044349 5 6 0 -2.425970 0.144956 -0.026193 6 6 0 -1.267724 -0.541913 -0.046668 7 1 0 -0.300514 -2.498941 -0.102229 8 1 0 -2.441683 -3.775744 -0.140326 9 1 0 -2.441474 1.234430 0.005148 10 1 0 -0.300411 -0.042552 -0.032937 11 6 0 -4.867145 -2.740244 -0.116436 12 6 0 -4.867023 0.199132 -0.018753 13 1 0 -4.878971 1.278038 0.015000 14 1 0 -5.856889 -0.232560 -0.029603 15 1 0 -4.879184 -3.819149 -0.150190 16 1 0 -5.856975 -2.308470 -0.105591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469311 1.473415 0.000000 4 C 2.875147 2.526670 1.487452 0.000000 5 C 2.438025 2.832439 2.526670 1.473415 0.000000 6 C 1.458187 2.438025 2.875147 2.469311 1.346753 7 H 1.088689 2.133824 3.470609 3.962364 3.393161 8 H 2.129734 1.090034 2.187303 3.498544 3.922393 9 H 3.441601 3.922393 3.498544 2.187303 1.090034 10 H 2.183699 3.393161 3.962364 3.470609 2.133824 11 C 3.674898 2.441665 1.343594 2.485927 3.780458 12 C 4.218217 3.780458 2.485927 1.343594 2.441665 13 H 4.877872 4.663450 3.486039 2.136977 2.702367 14 H 4.917867 4.218696 2.769633 2.140332 3.451627 15 H 4.044395 2.702366 2.136977 3.486040 4.663450 16 H 4.599611 3.451627 2.140332 2.769633 4.218696 6 7 8 9 10 6 C 0.000000 7 H 2.183699 0.000000 8 H 3.441601 2.493247 0.000000 9 H 2.129734 4.305032 5.012285 0.000000 10 H 1.088689 2.457366 4.305032 2.493247 0.000000 11 C 4.218218 4.573024 2.637366 4.657971 5.304675 12 C 3.674898 5.304675 4.657971 2.637366 4.573025 13 H 4.044395 5.936463 5.612951 2.437908 4.765445 14 H 4.599611 6.001255 4.922403 3.717301 5.559726 15 H 4.877872 4.765445 2.437908 5.612951 5.936463 16 H 4.917867 5.559726 3.717301 4.922403 6.001255 11 12 13 14 15 11 C 0.000000 12 C 2.940999 0.000000 13 H 4.020449 1.079500 0.000000 14 H 2.697335 1.079958 1.800060 0.000000 15 H 1.079500 4.020449 5.099863 3.719418 0.000000 16 H 1.079958 2.697335 3.719418 2.077300 1.800060 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848866 -0.729092 0.001674 2 6 0 0.690592 -1.416217 0.002488 3 6 0 -0.620400 -0.743726 -0.000198 4 6 0 -0.620400 0.743726 0.000198 5 6 0 0.690592 1.416217 -0.002488 6 6 0 1.848866 0.729092 -0.001674 7 1 0 2.816159 -1.228678 0.003427 8 1 0 0.675043 -2.506138 0.004919 9 1 0 0.675043 2.506138 -0.004920 10 1 0 2.816159 1.228678 -0.003427 11 6 0 -1.750463 -1.470496 -0.003279 12 6 0 -1.750463 1.470496 0.003279 13 1 0 -1.762457 2.549929 0.003586 14 1 0 -2.740311 1.038634 0.005815 15 1 0 -1.762457 -2.549929 -0.003586 16 1 0 -2.740311 -1.038634 -0.005814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179635 2.3558040 1.3601065 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6669866994 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\reactant_1_optmin_3.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=898175. 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) = 0.872904808862E-01 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937886 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937886 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.853872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366009 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 H 0.000000 0.841796 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841796 Mulliken charges: 1 1 C -0.138147 2 C -0.169429 3 C 0.062114 4 C 0.062114 5 C -0.169429 6 C -0.138147 7 H 0.146128 8 H 0.150736 9 H 0.150736 10 H 0.146128 11 C -0.366009 12 C -0.366009 13 H 0.156403 14 H 0.158204 15 H 0.156403 16 H 0.158204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018693 3 C 0.062114 4 C 0.062114 5 C -0.018693 6 C 0.007981 11 C -0.051402 12 C -0.051402 APT charges: 1 1 C -0.153134 2 C -0.193723 3 C 0.072238 4 C 0.072238 5 C -0.193723 6 C -0.153134 7 H 0.178364 8 H 0.172882 9 H 0.172882 10 H 0.178364 11 C -0.463327 12 C -0.463327 13 H 0.221133 14 H 0.165544 15 H 0.221133 16 H 0.165544 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025230 2 C -0.020842 3 C 0.072238 4 C 0.072238 5 C -0.020842 6 C 0.025230 11 C -0.076650 12 C -0.076650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866669866994D+02 E-N=-3.231310219522D+02 KE=-2.480822674706D+01 Exact polarizability: 107.319 0.000 101.902 0.000 0.064 13.024 Approx polarizability: 84.768 0.000 65.482 0.000 0.020 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5555 -0.1728 -0.0060 0.7089 2.2471 2.3537 Low frequencies --- 5.9440 194.4349 337.1226 Diagonal vibrational polarizability: 2.6928575 2.6605108 10.8002284 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 -- 5.9429 194.4349 337.1226 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8176 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.3006 410.9442 419.8493 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3220 2.1034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 -0.01 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 -0.01 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 -0.01 14 1 0.00 0.00 -0.30 0.00 0.01 0.13 -0.06 -0.32 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 -0.01 16 1 0.00 0.00 0.30 0.00 0.01 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5270 553.9561 576.4572 Red. masses -- 4.7286 6.8543 1.0732 Frc consts -- 0.6247 1.2393 0.2101 IR Inten -- 0.4055 0.8628 12.3110 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 -0.11 0.01 0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 -0.11 0.01 0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 13 1 0.13 0.18 0.01 -0.16 0.02 0.01 0.00 0.00 -0.43 14 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 15 1 -0.13 0.18 0.01 -0.16 -0.02 -0.01 0.00 0.00 -0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9878 707.7373 805.4883 Red. masses -- 1.1189 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0001 0.0001 73.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6061 836.6668 895.7835 Red. masses -- 5.9952 3.4511 1.5248 Frc consts -- 2.3612 1.4233 0.7209 IR Inten -- 1.9358 0.7517 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 -0.05 0.01 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.01 -0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 -0.05 0.01 -0.14 0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 13 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 14 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 15 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4895 954.1756 958.9169 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9331 2.6768 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 8 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7680 1029.2141 1036.8028 Red. masses -- 1.6671 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0007 187.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 14 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 15 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1383 1163.6190 1194.5574 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3479 16.1375 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0741 1314.9776 1330.1138 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4007 33.1742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 13 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 15 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6457 1378.1334 1414.9278 Red. masses -- 1.5154 1.7720 6.0126 Frc consts -- 1.6385 1.9829 7.0922 IR Inten -- 2.0685 4.0715 23.3449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 13 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 14 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7472 1748.5694 1748.6462 Red. masses -- 10.1087 9.7326 9.4671 Frc consts -- 17.5328 17.5325 17.0558 IR Inten -- 0.3036 1.3469 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 2 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 4 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 7 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 8 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 9 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 10 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 11 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 12 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 14 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 15 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0027 2726.9516 2727.0221 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9975 4.8003 4.7941 IR Inten -- 0.0367 42.9003 37.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 8 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 9 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 1 -0.04 -0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 11 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 12 6 0.19 -0.12 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 13 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 -0.04 0.47 0.00 14 1 0.10 0.04 0.00 0.49 0.18 0.00 0.49 0.18 0.00 15 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 0.04 0.47 0.00 16 1 -0.10 0.04 0.00 0.49 -0.18 0.00 -0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9740 2748.5888 2755.6052 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5257 39.1409 98.3058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 10 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 14 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4236 2781.9068 2788.6722 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4093 238.8577 115.3079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 13 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 14 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83333 766.082901326.91166 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21796 2.35580 1.36011 Zero-point vibrational energy 325781.8 (Joules/Mol) 77.86372 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.55 279.75 485.04 555.80 591.26 (Kelvin) 604.07 681.30 797.02 829.39 856.05 1018.27 1158.92 1176.35 1203.78 1288.83 1368.98 1372.84 1379.67 1415.42 1480.81 1491.73 1581.41 1674.19 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.57 2515.80 2515.91 2540.88 3923.47 3923.57 3949.40 3954.60 3964.70 3977.38 4002.54 4012.27 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090779 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.096 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.424 Vibration 1 0.593 1.987 9.045 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.175644D-41 -41.755367 -96.145285 Total V=0 0.208483D+16 15.319071 35.273466 Vib (Bot) 0.155745D-54 -54.807586 -126.199131 Vib (Bot) 1 0.348682D+02 1.542430 3.551575 Vib (Bot) 2 0.102767D+01 0.011852 0.027291 Vib (Bot) 3 0.551792D+00 -0.258224 -0.594583 Vib (Bot) 4 0.465971D+00 -0.331641 -0.763631 Vib (Bot) 5 0.430222D+00 -0.366308 -0.843454 Vib (Bot) 6 0.418268D+00 -0.378545 -0.871632 Vib (Bot) 7 0.355148D+00 -0.449590 -1.035220 Vib (Bot) 8 0.282217D+00 -0.549416 -1.265078 Vib (Bot) 9 0.265280D+00 -0.576296 -1.326970 Vib (Bot) 10 0.252256D+00 -0.598159 -1.377312 Vib (V=0) 0.184864D+03 2.266852 5.219620 Vib (V=0) 1 0.353718D+02 1.548657 3.565914 Vib (V=0) 2 0.164285D+01 0.215597 0.496431 Vib (V=0) 3 0.124463D+01 0.095041 0.218839 Vib (V=0) 4 0.118347D+01 0.073157 0.168450 Vib (V=0) 5 0.115961D+01 0.064314 0.148087 Vib (V=0) 6 0.115188D+01 0.061407 0.141396 Vib (V=0) 7 0.111329D+01 0.046610 0.107324 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106602D+01 0.027763 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058297 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431822 12.507233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002485 -0.000000114 -0.000000431 2 6 0.000005130 -0.000001220 -0.000000152 3 6 -0.000003918 -0.000004309 -0.000000305 4 6 -0.000003937 0.000004302 0.000000301 5 6 0.000005133 0.000001224 0.000000153 6 6 -0.000002482 0.000000116 0.000000432 7 1 -0.000000732 0.000000636 0.000000087 8 1 -0.000000101 0.000001248 0.000000004 9 1 -0.000000101 -0.000001251 0.000000004 10 1 -0.000000733 -0.000000637 -0.000000092 11 6 -0.000000881 0.000003419 0.000000087 12 6 -0.000000882 -0.000003417 -0.000000095 13 1 0.000001317 -0.000000426 -0.000000365 14 1 0.000001680 -0.000000856 0.000000227 15 1 0.000001314 0.000000427 0.000000371 16 1 0.000001677 0.000000856 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005133 RMS 0.000001925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004323 RMS 0.000001419 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28031 0.28086 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75015 0.76600 Angle between quadratic step and forces= 88.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00253855 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R16 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A4 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A5 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A9 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14230 A12 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A17 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 A22 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A23 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A24 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 D1 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00005 D2 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D3 -3.14134 0.00000 0.00000 -0.00020 -0.00020 -3.14154 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 0.00132 0.00000 0.00000 -0.00105 -0.00105 0.00027 D6 -3.14031 0.00000 0.00000 -0.00103 -0.00103 -3.14133 D7 -3.14031 0.00000 0.00000 -0.00103 -0.00103 -3.14133 D8 0.00125 0.00000 0.00000 -0.00100 -0.00100 0.00025 D9 -0.00309 0.00000 0.00000 0.00247 0.00247 -0.00063 D10 3.13814 0.00000 0.00000 0.00275 0.00275 3.14089 D11 3.13877 0.00000 0.00000 0.00225 0.00225 3.14102 D12 -0.00318 0.00000 0.00000 0.00253 0.00253 -0.00065 D13 0.00437 0.00000 0.00000 -0.00348 -0.00348 0.00089 D14 -3.13685 0.00000 0.00000 -0.00378 -0.00378 -3.14063 D15 -3.13685 0.00000 0.00000 -0.00378 -0.00378 -3.14063 D16 0.00511 0.00000 0.00000 -0.00407 -0.00407 0.00104 D17 0.00039 0.00000 0.00000 -0.00031 -0.00031 0.00008 D18 -3.14108 0.00000 0.00000 -0.00041 -0.00041 -3.14149 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D21 -0.00310 0.00000 0.00000 0.00247 0.00247 -0.00063 D22 3.13877 0.00000 0.00000 0.00225 0.00225 3.14102 D23 3.13814 0.00000 0.00000 0.00275 0.00275 3.14089 D24 -0.00318 0.00000 0.00000 0.00253 0.00253 -0.00065 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D27 0.00039 0.00000 0.00000 -0.00031 -0.00031 0.00008 D28 -3.14108 0.00000 0.00000 -0.00041 -0.00041 -3.14149 D29 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00005 D30 -3.14134 0.00000 0.00000 -0.00020 -0.00020 -3.14154 D31 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D32 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008834 0.001800 NO RMS Displacement 0.002539 0.001200 NO Predicted change in Energy=-1.208491D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,16) 1.08 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,14) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1659 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4951 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1561 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.0979 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1561 -DE/DX = 0.0 ! ! A11 A(3,4,12) 122.746 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.098 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4951 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3155 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,11,15) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,11,16) 123.6829 -DE/DX = 0.0 ! ! A21 A(15,11,16) 112.9345 -DE/DX = 0.0 ! ! A22 A(4,12,13) 123.3825 -DE/DX = 0.0 ! ! A23 A(4,12,14) 123.6829 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.9345 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0127 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9962 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9853 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0757 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9263 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9263 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0717 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1773 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.8021 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8384 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -0.1822 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.2505 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -179.7284 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.7284 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) 0.2928 -DE/DX = 0.0 ! ! D17 D(2,3,11,15) 0.0225 -DE/DX = 0.0 ! ! D18 D(2,3,11,16) -179.9705 -DE/DX = 0.0 ! ! D19 D(4,3,11,15) -179.9992 -DE/DX = 0.0 ! ! D20 D(4,3,11,16) 0.0077 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1773 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.8383 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 179.8021 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -0.1822 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) -179.9992 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) 0.0077 -DE/DX = 0.0 ! ! D27 D(5,4,12,13) 0.0225 -DE/DX = 0.0 ! ! D28 D(5,4,12,14) -179.9705 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0127 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9852 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9962 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C8H8|YTS15|20-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.2677851196,-1.9994996506,-0.0885031052|C,-2.42 60884476,-2.6862720859,-0.1089842521|C,-3.7370524337,-2.0139660115,-0. 0908347996|C,-3.7369904607,-0.5272402269,-0.0443487162|C,-2.4259704434 ,0.1449563708,-0.0261927537|C,-1.2677243679,-0.5419128035,-0.046667650 6|H,-0.3005136872,-2.4989409197,-0.1022285305|H,-2.4416826201,-3.77574 41776,-0.1403259252|H,-2.441473798,1.2344297782,0.0051484181|H,-0.3004 112993,-0.0425523099,-0.0329371158|C,-4.867145266,-2.7402440785,-0.116 4364773|C,-4.8670228096,0.1991321439,-0.0187526088|H,-4.878971455,1.27 80381155,0.0150004318|H,-5.8568887998,-0.2325596146,-0.0296026053|H,-4 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 13:38:04 2017.