Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexene_Product_reopt_PM6.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 -0.09022 1.40839 0.32681 H -0.17692 1.39568 1.4342 H -0.1036 2.47394 0.03162 C -1.25857 0.66896 -0.25664 H -2.06849 1.26653 -0.65915 C -1.25856 -0.66888 -0.25684 H -2.06849 -1.26633 -0.65954 C -0.09021 -1.4085 0.32638 H -0.17692 -1.39613 1.43376 H -0.1036 -2.47395 0.03086 C 1.24764 -0.77045 -0.09254 H 2.04877 -1.1435 0.57176 H 1.50457 -1.12643 -1.10936 C 1.24764 0.77048 -0.09231 H 1.50456 1.12678 -1.10901 H 2.04876 1.14332 0.57211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1108 estimate D2E/DX2 ! ! R2 R(1,3) 1.1058 estimate D2E/DX2 ! ! R3 R(1,4) 1.5007 estimate D2E/DX2 ! ! R4 R(1,14) 1.5403 estimate D2E/DX2 ! ! R5 R(4,5) 1.084 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.084 estimate D2E/DX2 ! ! R8 R(6,8) 1.5007 estimate D2E/DX2 ! ! R9 R(8,9) 1.1108 estimate D2E/DX2 ! ! R10 R(8,10) 1.1058 estimate D2E/DX2 ! ! R11 R(8,11) 1.5403 estimate D2E/DX2 ! ! R12 R(11,12) 1.1056 estimate D2E/DX2 ! ! R13 R(11,13) 1.1075 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1075 estimate D2E/DX2 ! ! R16 R(14,16) 1.1056 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.034 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7328 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5311 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.1974 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.6925 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4909 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0275 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5231 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4493 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4493 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.523 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0276 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7328 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.1974 estimate D2E/DX2 ! ! A15 A(6,8,11) 111.491 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.034 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.5311 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.6924 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.0381 estimate D2E/DX2 ! ! A20 A(8,11,13) 108.5449 estimate D2E/DX2 ! ! A21 A(8,11,14) 114.469 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9676 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7148 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7573 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.469 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.5448 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.0381 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7574 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7148 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9676 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.7789 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -78.1269 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.6024 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 165.4918 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -137.3628 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 42.7314 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 79.9452 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -158.3662 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -43.3604 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -164.0635 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -42.3748 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 72.631 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -40.4453 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 81.2433 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -163.7509 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.8995 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0001 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.8994 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 78.127 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -165.4918 estimate D2E/DX2 ! ! D22 D(4,6,8,11) -42.7313 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -101.7788 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 14.6024 estimate D2E/DX2 ! ! D25 D(7,6,8,11) 137.3628 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 163.7507 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -81.2436 estimate D2E/DX2 ! ! D28 D(6,8,11,14) 40.4451 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 43.3601 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 158.3658 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -79.9455 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -72.6312 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 42.3746 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 164.0632 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0002 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -121.572 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 122.941 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -122.9406 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.4872 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0002 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 121.5724 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0002 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.4868 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090215 1.408394 0.326814 2 1 0 -0.176924 1.395682 1.434195 3 1 0 -0.103604 2.473940 0.031623 4 6 0 -1.258565 0.668958 -0.256635 5 1 0 -2.068491 1.266527 -0.659148 6 6 0 -1.258564 -0.668881 -0.256842 7 1 0 -2.068489 -1.266326 -0.659541 8 6 0 -0.090213 -1.408495 0.326378 9 1 0 -0.176923 -1.396128 1.433763 10 1 0 -0.103599 -2.473950 0.030856 11 6 0 1.247640 -0.770445 -0.092543 12 1 0 2.048766 -1.143495 0.571763 13 1 0 1.504571 -1.126431 -1.109356 14 6 0 1.247638 0.770476 -0.092307 15 1 0 1.504564 1.126775 -1.109012 16 1 0 2.048765 1.143324 0.572111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110843 0.000000 3 H 1.105760 1.770656 0.000000 4 C 1.500740 2.134709 2.162172 0.000000 5 H 2.214909 2.824321 2.407445 1.084014 0.000000 6 C 2.453725 2.879578 3.360724 1.337839 2.136267 7 H 3.469956 3.879180 4.281130 2.136266 2.532853 8 C 2.816889 3.016320 3.893631 2.453724 3.469955 9 H 3.016322 2.791810 4.116892 2.879579 3.879180 10 H 3.893631 4.116891 4.947890 3.360724 4.281130 11 C 2.590957 3.008724 3.516719 2.894801 3.932813 12 H 3.338769 3.484954 4.243852 3.861304 4.926982 13 H 3.321335 3.957036 4.104964 3.403744 4.323853 14 C 1.540277 2.179557 2.177844 2.513635 3.400601 15 H 2.164307 3.060656 2.387908 2.927631 3.603974 16 H 2.169255 2.400118 2.587539 3.442423 4.299183 6 7 8 9 10 6 C 0.000000 7 H 1.084014 0.000000 8 C 1.500739 2.214910 0.000000 9 H 2.134709 2.824322 1.110843 0.000000 10 H 2.162172 2.407446 1.105761 1.770657 0.000000 11 C 2.513636 3.400602 1.540277 2.179557 2.177844 12 H 3.442423 4.299184 2.169256 2.400116 2.587541 13 H 2.927635 3.603979 2.164308 3.060656 2.387907 14 C 2.894800 3.932813 2.590957 3.008727 3.516719 15 H 3.403741 4.323848 3.321333 3.957037 4.104961 16 H 3.861305 4.926983 3.338771 3.484960 4.243854 11 12 13 14 15 11 C 0.000000 12 H 1.105564 0.000000 13 H 1.107542 1.767088 0.000000 14 C 1.540921 2.178550 2.167639 0.000000 15 H 2.167640 2.876680 2.253206 1.107542 0.000000 16 H 2.178550 2.286819 2.876676 1.105564 1.767089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408444 0.094146 0.327952 2 1 0 1.395903 0.105477 1.438667 3 1 0 2.473945 0.127555 0.034187 4 6 0 0.668918 1.299402 -0.174720 5 1 0 1.266425 2.134791 -0.521413 6 6 0 -0.668921 1.299400 -0.174721 7 1 0 -1.266428 2.134789 -0.521415 8 6 0 -1.408445 0.094144 0.327951 9 1 0 -1.395907 0.105476 1.438666 10 1 0 -2.473945 0.127550 0.034184 11 6 0 -0.770459 -1.212177 -0.180925 12 1 0 -1.143406 -2.056556 0.427519 13 1 0 -1.126602 -1.399490 -1.212780 14 6 0 0.770462 -1.212174 -0.180927 15 1 0 1.126604 -1.399482 -1.212784 16 1 0 1.143413 -2.056555 0.427514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179547 4.6022628 2.5924375 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5396926761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.176051348100E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07527 -0.94689 -0.94492 -0.79668 -0.75810 Alpha occ. eigenvalues -- -0.62604 -0.61643 -0.59263 -0.51303 -0.49768 Alpha occ. eigenvalues -- -0.49602 -0.47186 -0.46983 -0.42048 -0.41649 Alpha occ. eigenvalues -- -0.39561 -0.34826 Alpha virt. eigenvalues -- 0.05442 0.14747 0.15685 0.17042 0.17130 Alpha virt. eigenvalues -- 0.18697 0.20207 0.21175 0.21363 0.22907 Alpha virt. eigenvalues -- 0.23263 0.23272 0.23826 0.24071 0.24071 Alpha virt. eigenvalues -- 0.24220 0.24740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254937 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859085 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871413 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156265 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865404 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156265 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.865404 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254937 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871413 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877750 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871632 0.000000 0.000000 0.000000 14 C 0.000000 4.243515 0.000000 0.000000 15 H 0.000000 0.000000 0.871632 0.000000 16 H 0.000000 0.000000 0.000000 0.877750 Mulliken charges: 1 1 C -0.254937 2 H 0.140915 3 H 0.128587 4 C -0.156265 5 H 0.134596 6 C -0.156265 7 H 0.134596 8 C -0.254937 9 H 0.140915 10 H 0.128587 11 C -0.243515 12 H 0.122250 13 H 0.128368 14 C -0.243515 15 H 0.128368 16 H 0.122250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014566 4 C -0.021669 6 C -0.021669 8 C 0.014566 11 C 0.007103 14 C 0.007103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4686 Z= 0.2176 Tot= 0.5167 N-N= 1.465396926761D+02 E-N=-2.511445328717D+02 KE=-2.116592344988D+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 0.000017291 0.000161004 -0.000255384 2 1 -0.000000679 0.000061211 -0.000020913 3 1 0.000004217 0.000002045 -0.000066621 4 6 -0.000065478 -0.000003138 0.000149170 5 1 -0.000021381 -0.000004946 0.000036053 6 6 -0.000065513 0.000003380 0.000148982 7 1 -0.000021377 0.000004863 0.000036110 8 6 0.000017649 -0.000161486 -0.000255373 9 1 -0.000000677 -0.000061155 -0.000021016 10 1 0.000004183 -0.000001738 -0.000066564 11 6 0.000044833 0.000003476 0.000115493 12 1 -0.000008635 0.000002951 0.000027159 13 1 0.000029565 0.000003153 0.000015101 14 6 0.000044944 -0.000003444 0.000115421 15 1 0.000029603 -0.000003273 0.000015251 16 1 -0.000008547 -0.000002902 0.000027132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255384 RMS 0.000077932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159900 RMS 0.000056592 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00712 0.01305 0.01384 0.01880 Eigenvalues --- 0.02788 0.02931 0.03639 0.04452 0.04736 Eigenvalues --- 0.05090 0.05791 0.05806 0.07851 0.08591 Eigenvalues --- 0.08595 0.09243 0.09264 0.09983 0.11766 Eigenvalues --- 0.12498 0.16000 0.16000 0.19494 0.20588 Eigenvalues --- 0.21871 0.27077 0.27161 0.28480 0.30455 Eigenvalues --- 0.31878 0.32511 0.32511 0.32862 0.32862 Eigenvalues --- 0.33053 0.33053 0.33074 0.33074 0.35514 Eigenvalues --- 0.35514 0.55100 RFO step: Lambda=-1.62993358D-05 EMin= 2.82943317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00567103 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09919 -0.00002 0.00000 -0.00007 -0.00007 2.09912 R2 2.08958 0.00002 0.00000 0.00006 0.00006 2.08964 R3 2.83599 0.00005 0.00000 0.00018 0.00018 2.83617 R4 2.91070 0.00006 0.00000 0.00019 0.00019 2.91089 R5 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R6 2.52815 0.00011 0.00000 0.00021 0.00021 2.52835 R7 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R8 2.83599 0.00005 0.00000 0.00018 0.00018 2.83617 R9 2.09919 -0.00002 0.00000 -0.00007 -0.00007 2.09912 R10 2.08958 0.00002 0.00000 0.00006 0.00006 2.08964 R11 2.91070 0.00006 0.00000 0.00019 0.00019 2.91089 R12 2.08921 0.00001 0.00000 0.00003 0.00003 2.08924 R13 2.09295 -0.00001 0.00000 -0.00002 -0.00002 2.09293 R14 2.91192 0.00010 0.00000 0.00031 0.00031 2.91223 R15 2.09295 -0.00001 0.00000 -0.00002 -0.00002 2.09293 R16 2.08921 0.00001 0.00000 0.00003 0.00003 2.08924 A1 1.85064 0.00001 0.00000 -0.00038 -0.00038 1.85026 A2 1.89775 -0.00006 0.00000 -0.00051 -0.00051 1.89724 A3 1.91168 -0.00006 0.00000 -0.00072 -0.00072 1.91096 A4 1.94076 0.00002 0.00000 -0.00042 -0.00042 1.94034 A5 1.91450 0.00003 0.00000 -0.00023 -0.00023 1.91427 A6 1.94588 0.00006 0.00000 0.00212 0.00211 1.94799 A7 2.04252 -0.00001 0.00000 -0.00105 -0.00105 2.04147 A8 2.08607 0.00003 0.00000 0.00218 0.00217 2.08824 A9 2.15460 -0.00002 0.00000 -0.00113 -0.00112 2.15348 A10 2.15460 -0.00002 0.00000 -0.00113 -0.00112 2.15348 A11 2.08607 0.00003 0.00000 0.00219 0.00217 2.08824 A12 2.04252 -0.00001 0.00000 -0.00106 -0.00105 2.04147 A13 1.89775 -0.00006 0.00000 -0.00051 -0.00051 1.89724 A14 1.94076 0.00002 0.00000 -0.00042 -0.00042 1.94034 A15 1.94588 0.00006 0.00000 0.00212 0.00211 1.94799 A16 1.85064 0.00001 0.00000 -0.00038 -0.00038 1.85026 A17 1.91168 -0.00006 0.00000 -0.00073 -0.00072 1.91096 A18 1.91449 0.00003 0.00000 -0.00023 -0.00023 1.91427 A19 1.90307 -0.00003 0.00000 -0.00062 -0.00062 1.90246 A20 1.89447 0.00002 0.00000 -0.00021 -0.00020 1.89426 A21 1.99786 0.00003 0.00000 0.00202 0.00200 1.99987 A22 1.84948 0.00000 0.00000 -0.00039 -0.00039 1.84909 A23 1.91488 0.00005 0.00000 -0.00034 -0.00034 1.91455 A24 1.89817 -0.00008 0.00000 -0.00063 -0.00063 1.89755 A25 1.99786 0.00003 0.00000 0.00202 0.00200 1.99987 A26 1.89446 0.00002 0.00000 -0.00021 -0.00020 1.89426 A27 1.90307 -0.00003 0.00000 -0.00062 -0.00062 1.90246 A28 1.89817 -0.00008 0.00000 -0.00063 -0.00063 1.89755 A29 1.91488 0.00005 0.00000 -0.00034 -0.00034 1.91455 A30 1.84948 0.00000 0.00000 -0.00039 -0.00039 1.84909 D1 1.77638 -0.00003 0.00000 -0.00669 -0.00669 1.76969 D2 -1.36357 -0.00008 0.00000 -0.00873 -0.00873 -1.37230 D3 -0.25486 -0.00001 0.00000 -0.00568 -0.00568 -0.26054 D4 2.88838 -0.00007 0.00000 -0.00772 -0.00772 2.88066 D5 -2.39743 -0.00010 0.00000 -0.00659 -0.00660 -2.40403 D6 0.74580 -0.00016 0.00000 -0.00863 -0.00864 0.73717 D7 1.39531 0.00008 0.00000 0.00848 0.00847 1.40378 D8 -2.76401 0.00001 0.00000 0.00887 0.00887 -2.75514 D9 -0.75678 0.00001 0.00000 0.00797 0.00797 -0.74881 D10 -2.86345 0.00007 0.00000 0.00747 0.00747 -2.85598 D11 -0.73958 0.00000 0.00000 0.00787 0.00786 -0.73172 D12 1.26765 0.00000 0.00000 0.00696 0.00696 1.27461 D13 -0.70590 0.00015 0.00000 0.00824 0.00824 -0.69767 D14 1.41796 0.00009 0.00000 0.00863 0.00863 1.42660 D15 -2.85799 0.00008 0.00000 0.00773 0.00773 -2.85026 D16 3.13984 0.00006 0.00000 0.00217 0.00218 -3.14117 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13984 -0.00006 0.00000 -0.00218 -0.00218 3.14117 D20 1.36357 0.00008 0.00000 0.00873 0.00873 1.37230 D21 -2.88838 0.00007 0.00000 0.00771 0.00772 -2.88066 D22 -0.74580 0.00016 0.00000 0.00863 0.00864 -0.73717 D23 -1.77638 0.00003 0.00000 0.00669 0.00669 -1.76969 D24 0.25486 0.00001 0.00000 0.00568 0.00568 0.26054 D25 2.39743 0.00010 0.00000 0.00659 0.00660 2.40403 D26 2.85799 -0.00008 0.00000 -0.00773 -0.00773 2.85026 D27 -1.41797 -0.00009 0.00000 -0.00863 -0.00863 -1.42660 D28 0.70590 -0.00015 0.00000 -0.00824 -0.00824 0.69766 D29 0.75678 -0.00001 0.00000 -0.00797 -0.00797 0.74881 D30 2.76401 -0.00001 0.00000 -0.00887 -0.00887 2.75514 D31 -1.39531 -0.00008 0.00000 -0.00847 -0.00847 -1.40379 D32 -1.26765 0.00000 0.00000 -0.00696 -0.00697 -1.27462 D33 0.73958 0.00000 0.00000 -0.00787 -0.00787 0.73171 D34 2.86344 -0.00007 0.00000 -0.00747 -0.00747 2.85597 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.12183 0.00001 0.00000 -0.00063 -0.00063 -2.12246 D37 2.14573 0.00002 0.00000 0.00037 0.00037 2.14610 D38 -2.14572 -0.00002 0.00000 -0.00037 -0.00037 -2.14609 D39 2.01563 -0.00001 0.00000 -0.00100 -0.00100 2.01463 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.12184 -0.00001 0.00000 0.00063 0.00063 2.12247 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.01562 0.00001 0.00000 0.00101 0.00100 -2.01462 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.021461 0.001800 NO RMS Displacement 0.005668 0.001200 NO Predicted change in Energy=-8.219250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090033 1.411327 0.323414 2 1 0 -0.175896 1.407039 1.430890 3 1 0 -0.103215 2.474759 0.020571 4 6 0 -1.260215 0.669012 -0.252909 5 1 0 -2.072081 1.265567 -0.653011 6 6 0 -1.260214 -0.668936 -0.253116 7 1 0 -2.072079 -1.265368 -0.653404 8 6 0 -0.090031 -1.411427 0.322977 9 1 0 -0.175895 -1.407484 1.430454 10 1 0 -0.103210 -2.474765 0.019803 11 6 0 1.248106 -0.770527 -0.091031 12 1 0 2.047319 -1.143230 0.575794 13 1 0 1.509193 -1.125851 -1.107002 14 6 0 1.248104 0.770557 -0.090795 15 1 0 1.509186 1.126193 -1.106658 16 1 0 2.047318 1.143058 0.576141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110808 0.000000 3 H 1.105792 1.770398 0.000000 4 C 1.500835 2.134388 2.161981 0.000000 5 H 2.214309 2.821024 2.406718 1.084013 0.000000 6 C 2.455444 2.884665 3.361007 1.337948 2.135730 7 H 3.470932 3.883497 4.280095 2.135730 2.530934 8 C 2.822754 3.029620 3.897956 2.455444 3.470932 9 H 3.029621 2.814523 4.130964 2.884666 3.883497 10 H 3.897956 4.130963 4.949524 3.361007 4.280095 11 C 2.592849 3.014269 3.517158 2.896576 3.935117 12 H 3.340319 3.489662 4.245340 3.861444 4.927648 13 H 3.322783 3.961812 4.103130 3.408905 4.330186 14 C 1.540378 2.179085 2.177790 2.515603 3.403638 15 H 2.164234 3.059008 2.385186 2.933852 3.612575 16 H 2.168896 2.396448 2.589764 3.442648 4.300613 6 7 8 9 10 6 C 0.000000 7 H 1.084013 0.000000 8 C 1.500835 2.214309 0.000000 9 H 2.134388 2.821024 1.110808 0.000000 10 H 2.161981 2.406718 1.105792 1.770398 0.000000 11 C 2.515604 3.403639 1.540378 2.179085 2.177789 12 H 3.442647 4.300614 2.168896 2.396446 2.589766 13 H 2.933856 3.612579 2.164234 3.059007 2.385184 14 C 2.896575 3.935115 2.592849 3.014272 3.517158 15 H 3.408900 4.330180 3.322780 3.961813 4.103126 16 H 3.861445 4.927649 3.340321 3.489669 4.245342 11 12 13 14 15 11 C 0.000000 12 H 1.105578 0.000000 13 H 1.107529 1.766829 0.000000 14 C 1.541084 2.178455 2.167305 0.000000 15 H 2.167305 2.875850 2.252044 1.107529 0.000000 16 H 2.178455 2.286288 2.875848 1.105578 1.766829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411378 0.094262 0.324056 2 1 0 1.407261 0.105659 1.434798 3 1 0 2.474763 0.127728 0.022615 4 6 0 0.668982 1.300459 -0.172376 5 1 0 1.265481 2.137331 -0.517222 6 6 0 -0.668966 1.300467 -0.172377 7 1 0 -1.265453 2.137347 -0.517224 8 6 0 -1.411376 0.094280 0.324055 9 1 0 -1.407262 0.105678 1.434797 10 1 0 -2.474761 0.127758 0.022612 11 6 0 -0.770550 -1.213077 -0.178862 12 1 0 -1.143155 -2.055212 0.432921 13 1 0 -1.126032 -1.405441 -1.210001 14 6 0 0.770535 -1.213086 -0.178864 15 1 0 1.126012 -1.405450 -1.210005 16 1 0 1.143132 -2.055227 0.432914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124000 4.6010424 2.5867198 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4998563561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexene_Product_reopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000000 0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177225692244E-02 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9999 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 -0.000034613 -0.000182863 -0.000112174 2 1 -0.000037866 0.000038282 0.000023136 3 1 0.000004555 -0.000011793 -0.000095571 4 6 0.000264848 -0.000194489 0.000008065 5 1 -0.000100356 0.000031503 0.000096940 6 6 0.000264783 0.000194554 0.000008140 7 1 -0.000100340 -0.000031570 0.000096941 8 6 -0.000034604 0.000182694 -0.000112113 9 1 -0.000037893 -0.000038267 0.000023120 10 1 0.000004523 0.000011906 -0.000095557 11 6 -0.000110564 0.000085282 0.000050682 12 1 0.000004266 0.000019700 0.000043291 13 1 0.000009799 0.000001130 -0.000014420 14 6 -0.000110590 -0.000085246 0.000050630 15 1 0.000009805 -0.000001120 -0.000014385 16 1 0.000004248 -0.000019702 0.000043276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264848 RMS 0.000094219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258369 RMS 0.000057772 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.17D-05 DEPred=-8.22D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 5.0454D-01 1.2989D-01 Trust test= 1.43D+00 RLast= 4.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00282 0.00296 0.01303 0.01538 0.01879 Eigenvalues --- 0.02785 0.02978 0.03625 0.04666 0.04734 Eigenvalues --- 0.05077 0.05724 0.05801 0.07872 0.08611 Eigenvalues --- 0.08615 0.09279 0.09282 0.09994 0.11783 Eigenvalues --- 0.12516 0.16000 0.16001 0.19541 0.20620 Eigenvalues --- 0.21879 0.27090 0.27542 0.28566 0.30478 Eigenvalues --- 0.32493 0.32511 0.32854 0.32862 0.33049 Eigenvalues --- 0.33053 0.33068 0.33074 0.34269 0.35514 Eigenvalues --- 0.35729 0.56871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.20458837D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80295 -0.80295 Iteration 1 RMS(Cart)= 0.00819382 RMS(Int)= 0.00003401 Iteration 2 RMS(Cart)= 0.00004150 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09912 0.00003 -0.00005 0.00016 0.00011 2.09923 R2 2.08964 0.00001 0.00005 0.00006 0.00011 2.08976 R3 2.83617 -0.00022 0.00014 -0.00128 -0.00113 2.83503 R4 2.91089 -0.00013 0.00015 -0.00086 -0.00070 2.91019 R5 2.04849 0.00006 0.00000 0.00029 0.00029 2.04878 R6 2.52835 -0.00026 0.00017 -0.00089 -0.00073 2.52763 R7 2.04849 0.00006 0.00000 0.00029 0.00029 2.04878 R8 2.83617 -0.00022 0.00014 -0.00128 -0.00113 2.83503 R9 2.09912 0.00003 -0.00005 0.00016 0.00011 2.09923 R10 2.08964 0.00001 0.00005 0.00006 0.00011 2.08976 R11 2.91089 -0.00013 0.00015 -0.00085 -0.00070 2.91019 R12 2.08924 0.00002 0.00002 0.00012 0.00014 2.08938 R13 2.09293 0.00002 -0.00002 0.00009 0.00007 2.09300 R14 2.91223 -0.00017 0.00025 -0.00109 -0.00084 2.91139 R15 2.09293 0.00002 -0.00002 0.00009 0.00007 2.09300 R16 2.08924 0.00002 0.00002 0.00012 0.00014 2.08938 A1 1.85026 0.00002 -0.00031 0.00029 -0.00002 1.85024 A2 1.89724 -0.00004 -0.00041 -0.00017 -0.00057 1.89666 A3 1.91096 0.00000 -0.00058 0.00044 -0.00013 1.91082 A4 1.94034 -0.00002 -0.00033 -0.00107 -0.00139 1.93895 A5 1.91427 -0.00001 -0.00018 -0.00071 -0.00088 1.91339 A6 1.94799 0.00005 0.00170 0.00119 0.00286 1.95085 A7 2.04147 -0.00001 -0.00084 -0.00047 -0.00129 2.04017 A8 2.08824 0.00001 0.00174 0.00091 0.00261 2.09085 A9 2.15348 0.00000 -0.00090 -0.00044 -0.00133 2.15215 A10 2.15348 0.00000 -0.00090 -0.00044 -0.00132 2.15215 A11 2.08824 0.00001 0.00174 0.00091 0.00261 2.09085 A12 2.04147 -0.00001 -0.00084 -0.00047 -0.00130 2.04017 A13 1.89724 -0.00004 -0.00041 -0.00017 -0.00057 1.89666 A14 1.94034 -0.00002 -0.00033 -0.00107 -0.00139 1.93895 A15 1.94799 0.00005 0.00169 0.00119 0.00286 1.95085 A16 1.85026 0.00002 -0.00031 0.00029 -0.00002 1.85024 A17 1.91096 0.00000 -0.00058 0.00044 -0.00013 1.91082 A18 1.91427 -0.00001 -0.00018 -0.00071 -0.00088 1.91339 A19 1.90246 0.00000 -0.00050 -0.00036 -0.00085 1.90161 A20 1.89426 0.00002 -0.00016 0.00010 -0.00006 1.89421 A21 1.99987 -0.00003 0.00161 0.00078 0.00235 2.00222 A22 1.84909 0.00001 -0.00031 0.00022 -0.00010 1.84899 A23 1.91455 0.00002 -0.00027 -0.00059 -0.00085 1.91370 A24 1.89755 -0.00002 -0.00050 -0.00017 -0.00067 1.89688 A25 1.99987 -0.00003 0.00161 0.00078 0.00235 2.00222 A26 1.89426 0.00002 -0.00016 0.00010 -0.00006 1.89421 A27 1.90246 0.00000 -0.00050 -0.00036 -0.00085 1.90161 A28 1.89755 -0.00002 -0.00050 -0.00017 -0.00067 1.89688 A29 1.91455 0.00002 -0.00027 -0.00059 -0.00085 1.91370 A30 1.84909 0.00001 -0.00031 0.00022 -0.00011 1.84899 D1 1.76969 -0.00007 -0.00537 -0.01063 -0.01599 1.75369 D2 -1.37230 -0.00003 -0.00701 -0.00514 -0.01215 -1.38445 D3 -0.26054 -0.00006 -0.00456 -0.01027 -0.01483 -0.27537 D4 2.88066 -0.00002 -0.00620 -0.00478 -0.01099 2.86967 D5 -2.40403 -0.00007 -0.00530 -0.00943 -0.01474 -2.41877 D6 0.73717 -0.00003 -0.00693 -0.00395 -0.01089 0.72628 D7 1.40378 0.00002 0.00680 0.00463 0.01143 1.41522 D8 -2.75514 -0.00001 0.00712 0.00501 0.01213 -2.74302 D9 -0.74881 0.00002 0.00640 0.00513 0.01152 -0.73729 D10 -2.85598 0.00004 0.00600 0.00483 0.01083 -2.84514 D11 -0.73172 0.00001 0.00632 0.00521 0.01152 -0.72019 D12 1.27461 0.00003 0.00559 0.00532 0.01092 1.28554 D13 -0.69767 0.00004 0.00662 0.00378 0.01040 -0.68726 D14 1.42660 0.00002 0.00693 0.00416 0.01109 1.43769 D15 -2.85026 0.00004 0.00621 0.00428 0.01049 -2.83977 D16 -3.14117 -0.00004 0.00175 -0.00586 -0.00410 3.13791 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14117 0.00004 -0.00175 0.00586 0.00410 -3.13791 D20 1.37230 0.00003 0.00701 0.00514 0.01215 1.38445 D21 -2.88066 0.00002 0.00620 0.00478 0.01099 -2.86967 D22 -0.73717 0.00003 0.00693 0.00395 0.01089 -0.72628 D23 -1.76969 0.00007 0.00537 0.01063 0.01599 -1.75369 D24 0.26054 0.00006 0.00456 0.01027 0.01483 0.27537 D25 2.40403 0.00007 0.00530 0.00943 0.01474 2.41877 D26 2.85026 -0.00004 -0.00621 -0.00428 -0.01049 2.83976 D27 -1.42660 -0.00002 -0.00693 -0.00416 -0.01109 -1.43769 D28 0.69766 -0.00004 -0.00662 -0.00378 -0.01040 0.68726 D29 0.74881 -0.00002 -0.00640 -0.00513 -0.01152 0.73729 D30 2.75514 0.00001 -0.00712 -0.00501 -0.01213 2.74301 D31 -1.40379 -0.00002 -0.00680 -0.00463 -0.01143 -1.41522 D32 -1.27462 -0.00003 -0.00559 -0.00532 -0.01092 -1.28554 D33 0.73171 -0.00001 -0.00632 -0.00521 -0.01152 0.72019 D34 2.85597 -0.00004 -0.00600 -0.00483 -0.01083 2.84514 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.12246 0.00001 -0.00051 -0.00053 -0.00103 -2.12349 D37 2.14610 0.00000 0.00030 -0.00037 -0.00007 2.14603 D38 -2.14609 0.00000 -0.00030 0.00037 0.00007 -2.14602 D39 2.01463 0.00001 -0.00080 -0.00016 -0.00096 2.01367 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.12247 -0.00001 0.00051 0.00053 0.00103 2.12350 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.01462 -0.00001 0.00081 0.00016 0.00096 -2.01366 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.030830 0.001800 NO RMS Displacement 0.008189 0.001200 NO Predicted change in Energy=-7.269163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089575 1.414245 0.318222 2 1 0 -0.175577 1.421590 1.425729 3 1 0 -0.102391 2.474513 0.004257 4 6 0 -1.261195 0.668819 -0.249541 5 1 0 -2.078040 1.264257 -0.641501 6 6 0 -1.261193 -0.668744 -0.249748 7 1 0 -2.078038 -1.264062 -0.641893 8 6 0 -0.089572 -1.414344 0.317783 9 1 0 -0.175576 -1.422033 1.425288 10 1 0 -0.102386 -2.474514 0.003489 11 6 0 1.248854 -0.770305 -0.088977 12 1 0 2.044961 -1.142151 0.582148 13 1 0 1.516141 -1.124942 -1.103617 14 6 0 1.248852 0.770335 -0.088741 15 1 0 1.516134 1.125283 -1.103272 16 1 0 2.044960 1.141977 0.582495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110865 0.000000 3 H 1.105851 1.770476 0.000000 4 C 1.500235 2.133485 2.160502 0.000000 5 H 2.213043 2.813816 2.405185 1.084166 0.000000 6 C 2.456445 2.890551 3.359673 1.337564 2.134760 7 H 3.471186 3.886791 4.277573 2.134760 2.528318 8 C 2.828588 3.045892 3.901495 2.456445 3.471186 9 H 3.045893 2.843623 4.148223 2.890551 3.886791 10 H 3.901495 4.148222 4.949026 3.359673 4.277572 11 C 2.594120 3.021215 3.516162 2.897793 3.938648 12 H 3.340817 3.495022 4.245625 3.860309 4.928210 13 H 3.323765 3.967911 4.099158 3.414764 4.340502 14 C 1.540007 2.178703 2.176861 2.517239 3.408477 15 H 2.163896 3.057046 2.380476 2.941219 3.626381 16 H 2.167996 2.391654 2.592513 3.441921 4.302587 6 7 8 9 10 6 C 0.000000 7 H 1.084166 0.000000 8 C 1.500236 2.213043 0.000000 9 H 2.133485 2.813815 1.110865 0.000000 10 H 2.160501 2.405184 1.105851 1.770476 0.000000 11 C 2.517240 3.408477 1.540007 2.178703 2.176861 12 H 3.441921 4.302587 2.167996 2.391652 2.592515 13 H 2.941223 3.626384 2.163896 3.057045 2.380474 14 C 2.897792 3.938647 2.594121 3.021218 3.516162 15 H 3.414760 4.340497 3.323762 3.967911 4.099154 16 H 3.860310 4.928211 3.340820 3.495029 4.245627 11 12 13 14 15 11 C 0.000000 12 H 1.105651 0.000000 13 H 1.107566 1.766847 0.000000 14 C 1.540641 2.177495 2.166446 0.000000 15 H 2.166446 2.874292 2.250225 1.107566 0.000000 16 H 2.177495 2.284128 2.874290 1.105651 1.766847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414294 0.094483 0.318717 2 1 0 1.421811 0.106970 1.429487 3 1 0 2.474514 0.128064 0.006126 4 6 0 0.668787 1.301118 -0.170114 5 1 0 1.264167 2.142126 -0.507224 6 6 0 -0.668777 1.301123 -0.170115 7 1 0 -1.264151 2.142135 -0.507225 8 6 0 -1.414294 0.094493 0.318716 9 1 0 -1.421812 0.106982 1.429486 10 1 0 -2.474513 0.128082 0.006123 11 6 0 -0.770324 -1.214061 -0.175867 12 1 0 -1.142070 -2.052858 0.441135 13 1 0 -1.125119 -1.413587 -1.205921 14 6 0 0.770316 -1.214066 -0.175869 15 1 0 1.125106 -1.413590 -1.205925 16 1 0 1.142058 -2.052867 0.441129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6097019 4.6017104 2.5812204 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4759622377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexene_Product_reopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 0.000000 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177995231527E-02 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9999 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 0.000058348 -0.000104516 0.000052239 2 1 -0.000049836 0.000015478 0.000039024 3 1 0.000025901 0.000081758 -0.000052141 4 6 0.000010671 0.000036741 0.000006917 5 1 -0.000085084 0.000062066 -0.000027481 6 6 0.000010687 -0.000036844 0.000006923 7 1 -0.000085082 -0.000062029 -0.000027521 8 6 0.000058235 0.000104743 0.000052252 9 1 -0.000049820 -0.000015503 0.000039058 10 1 0.000025941 -0.000081853 -0.000052202 11 6 -0.000019643 -0.000043795 -0.000011287 12 1 0.000057799 -0.000018895 0.000029717 13 1 0.000001885 -0.000027787 -0.000036950 14 6 -0.000019666 0.000043736 -0.000011259 15 1 0.000001881 0.000027846 -0.000037023 16 1 0.000057784 0.000018855 0.000029735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104743 RMS 0.000047400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108127 RMS 0.000034473 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.70D-06 DEPred=-7.27D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0132D-01 Trust test= 1.06D+00 RLast= 6.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00281 0.01301 0.01531 0.01877 Eigenvalues --- 0.02781 0.02950 0.03610 0.04730 0.04731 Eigenvalues --- 0.05085 0.05726 0.05793 0.07898 0.08636 Eigenvalues --- 0.08637 0.09306 0.09309 0.10022 0.11804 Eigenvalues --- 0.12679 0.16000 0.16001 0.19598 0.20662 Eigenvalues --- 0.21873 0.27105 0.27574 0.28565 0.30505 Eigenvalues --- 0.32511 0.32537 0.32862 0.32878 0.33053 Eigenvalues --- 0.33062 0.33074 0.33200 0.34647 0.35514 Eigenvalues --- 0.35754 0.57157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.09668580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03079 0.04521 -0.07600 Iteration 1 RMS(Cart)= 0.00096570 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00004 0.00000 0.00014 0.00014 2.09937 R2 2.08976 0.00009 0.00001 0.00029 0.00030 2.09005 R3 2.83503 0.00007 -0.00002 0.00019 0.00017 2.83520 R4 2.91019 0.00003 -0.00001 0.00007 0.00006 2.91026 R5 2.04878 0.00011 0.00001 0.00032 0.00033 2.04911 R6 2.52763 0.00011 -0.00001 0.00017 0.00017 2.52779 R7 2.04878 0.00011 0.00001 0.00032 0.00033 2.04911 R8 2.83503 0.00007 -0.00002 0.00019 0.00017 2.83520 R9 2.09923 0.00004 0.00000 0.00014 0.00014 2.09937 R10 2.08976 0.00009 0.00001 0.00029 0.00030 2.09005 R11 2.91019 0.00003 -0.00001 0.00007 0.00006 2.91026 R12 2.08938 0.00007 0.00001 0.00021 0.00021 2.08959 R13 2.09300 0.00004 0.00000 0.00014 0.00014 2.09313 R14 2.91139 0.00008 0.00000 0.00019 0.00019 2.91158 R15 2.09300 0.00004 0.00000 0.00014 0.00014 2.09313 R16 2.08938 0.00007 0.00001 0.00021 0.00021 2.08959 A1 1.85024 0.00001 -0.00003 0.00005 0.00002 1.85026 A2 1.89666 -0.00003 -0.00006 -0.00014 -0.00020 1.89646 A3 1.91082 0.00003 -0.00006 0.00054 0.00048 1.91131 A4 1.93895 0.00000 -0.00007 -0.00014 -0.00022 1.93873 A5 1.91339 -0.00004 -0.00004 -0.00048 -0.00052 1.91287 A6 1.95085 0.00003 0.00025 0.00018 0.00043 1.95128 A7 2.04017 0.00001 -0.00012 0.00001 -0.00011 2.04007 A8 2.09085 -0.00002 0.00025 -0.00007 0.00017 2.09102 A9 2.15215 0.00002 -0.00013 0.00006 -0.00007 2.15208 A10 2.15215 0.00002 -0.00013 0.00006 -0.00007 2.15208 A11 2.09085 -0.00002 0.00025 -0.00007 0.00017 2.09103 A12 2.04017 0.00001 -0.00012 0.00001 -0.00011 2.04007 A13 1.89666 -0.00003 -0.00006 -0.00014 -0.00020 1.89646 A14 1.93895 0.00000 -0.00007 -0.00014 -0.00022 1.93873 A15 1.95085 0.00003 0.00025 0.00018 0.00043 1.95128 A16 1.85024 0.00001 -0.00003 0.00005 0.00002 1.85026 A17 1.91082 0.00003 -0.00006 0.00054 0.00048 1.91131 A18 1.91339 -0.00004 -0.00004 -0.00048 -0.00052 1.91287 A19 1.90161 0.00002 -0.00007 0.00018 0.00011 1.90172 A20 1.89421 -0.00001 -0.00002 -0.00018 -0.00020 1.89401 A21 2.00222 -0.00001 0.00022 -0.00004 0.00018 2.00239 A22 1.84899 0.00000 -0.00003 -0.00004 -0.00008 1.84891 A23 1.91370 -0.00001 -0.00005 0.00003 -0.00002 1.91367 A24 1.89688 0.00002 -0.00007 0.00006 -0.00001 1.89687 A25 2.00222 -0.00001 0.00022 -0.00004 0.00018 2.00239 A26 1.89421 -0.00001 -0.00002 -0.00018 -0.00020 1.89401 A27 1.90161 0.00002 -0.00007 0.00018 0.00011 1.90172 A28 1.89688 0.00002 -0.00007 0.00006 -0.00001 1.89687 A29 1.91370 -0.00001 -0.00005 0.00003 -0.00002 1.91367 A30 1.84899 0.00000 -0.00003 -0.00004 -0.00008 1.84891 D1 1.75369 -0.00003 -0.00100 -0.00119 -0.00219 1.75150 D2 -1.38445 -0.00003 -0.00104 -0.00077 -0.00181 -1.38626 D3 -0.27537 -0.00002 -0.00089 -0.00108 -0.00197 -0.27734 D4 2.86967 -0.00002 -0.00092 -0.00067 -0.00159 2.86808 D5 -2.41877 0.00001 -0.00096 -0.00049 -0.00145 -2.42021 D6 0.72628 0.00001 -0.00099 -0.00008 -0.00107 0.72521 D7 1.41522 -0.00001 0.00100 0.00036 0.00135 1.41657 D8 -2.74302 0.00000 0.00105 0.00027 0.00131 -2.74170 D9 -0.73729 0.00000 0.00096 0.00022 0.00118 -0.73611 D10 -2.84514 -0.00001 0.00090 0.00046 0.00136 -2.84379 D11 -0.72019 0.00000 0.00095 0.00037 0.00132 -0.71887 D12 1.28554 0.00000 0.00087 0.00031 0.00118 1.28672 D13 -0.68726 -0.00001 0.00095 0.00006 0.00100 -0.68626 D14 1.43769 0.00000 0.00100 -0.00003 0.00096 1.43865 D15 -2.83977 -0.00001 0.00091 -0.00009 0.00083 -2.83894 D16 3.13791 0.00001 0.00004 -0.00044 -0.00040 3.13751 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13791 -0.00001 -0.00004 0.00044 0.00040 -3.13751 D20 1.38445 0.00003 0.00104 0.00077 0.00181 1.38626 D21 -2.86967 0.00002 0.00092 0.00067 0.00159 -2.86808 D22 -0.72628 -0.00001 0.00099 0.00008 0.00107 -0.72520 D23 -1.75369 0.00003 0.00100 0.00119 0.00219 -1.75150 D24 0.27537 0.00002 0.00089 0.00108 0.00197 0.27734 D25 2.41877 -0.00001 0.00096 0.00049 0.00145 2.42022 D26 2.83976 0.00001 -0.00091 0.00009 -0.00083 2.83894 D27 -1.43769 0.00000 -0.00100 0.00003 -0.00096 -1.43866 D28 0.68726 0.00001 -0.00095 -0.00006 -0.00100 0.68625 D29 0.73729 0.00000 -0.00096 -0.00022 -0.00118 0.73611 D30 2.74301 0.00000 -0.00105 -0.00027 -0.00131 2.74170 D31 -1.41522 0.00001 -0.00100 -0.00036 -0.00135 -1.41657 D32 -1.28554 0.00000 -0.00087 -0.00031 -0.00118 -1.28672 D33 0.72019 0.00000 -0.00095 -0.00037 -0.00132 0.71887 D34 2.84514 0.00001 -0.00090 -0.00046 -0.00136 2.84378 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.12349 0.00001 -0.00008 0.00022 0.00014 -2.12335 D37 2.14603 0.00001 0.00003 0.00022 0.00025 2.14628 D38 -2.14602 -0.00001 -0.00003 -0.00022 -0.00025 -2.14627 D39 2.01367 0.00000 -0.00011 0.00000 -0.00011 2.01356 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.12350 -0.00001 0.00008 -0.00022 -0.00014 2.12336 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.01366 0.00000 0.00011 0.00000 0.00011 -2.01356 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003763 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-3.044578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089490 1.414555 0.317799 2 1 0 -0.175936 1.423481 1.425334 3 1 0 -0.101996 2.474525 0.002266 4 6 0 -1.261446 0.668863 -0.249155 5 1 0 -2.078880 1.264335 -0.640318 6 6 0 -1.261444 -0.668788 -0.249363 7 1 0 -2.078877 -1.264141 -0.640710 8 6 0 -0.089487 -1.414654 0.317361 9 1 0 -0.175935 -1.423924 1.424893 10 1 0 -0.101991 -2.474525 0.001498 11 6 0 1.249073 -0.770355 -0.088673 12 1 0 2.045083 -1.142213 0.582746 13 1 0 1.516767 -1.125007 -1.103279 14 6 0 1.249071 0.770385 -0.088437 15 1 0 1.516760 1.125348 -1.102936 16 1 0 2.045083 1.142039 0.583093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110940 0.000000 3 H 1.106008 1.770673 0.000000 4 C 1.500324 2.133470 2.160544 0.000000 5 H 2.213193 2.813084 2.405316 1.084340 0.000000 6 C 2.456719 2.891458 3.359770 1.337651 2.134950 7 H 3.471572 3.887549 4.277744 2.134950 2.528476 8 C 2.829209 3.047965 3.901942 2.456719 3.471572 9 H 3.047966 2.847406 4.150571 2.891458 3.887549 10 H 3.901942 4.150570 4.949050 3.359770 4.277744 11 C 2.594379 3.022546 3.516092 2.898242 3.939485 12 H 3.341207 3.496522 4.245904 3.860724 4.928938 13 H 3.323989 3.969121 4.098689 3.415548 4.341885 14 C 1.540041 2.179147 2.176626 2.517703 3.409371 15 H 2.163831 3.057164 2.379520 2.942065 3.627941 16 H 2.168190 2.391966 2.592841 3.442334 4.303342 6 7 8 9 10 6 C 0.000000 7 H 1.084340 0.000000 8 C 1.500325 2.213193 0.000000 9 H 2.133470 2.813083 1.110940 0.000000 10 H 2.160544 2.405315 1.106008 1.770673 0.000000 11 C 2.517704 3.409372 1.540042 2.179147 2.176626 12 H 3.442334 4.303343 2.168190 2.391964 2.592843 13 H 2.942069 3.627945 2.163831 3.057163 2.379519 14 C 2.898241 3.939484 2.594380 3.022549 3.516091 15 H 3.415543 4.341880 3.323986 3.969121 4.098685 16 H 3.860725 4.928939 3.341210 3.496529 4.245906 11 12 13 14 15 11 C 0.000000 12 H 1.105764 0.000000 13 H 1.107639 1.766945 0.000000 14 C 1.540740 2.177649 2.166582 0.000000 15 H 2.166582 2.874454 2.250356 1.107639 0.000000 16 H 2.177649 2.284253 2.874451 1.105764 1.766945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414605 0.094471 0.318223 2 1 0 1.423702 0.107501 1.429049 3 1 0 2.474526 0.127817 0.004044 4 6 0 0.668831 1.301343 -0.169889 5 1 0 1.264246 2.142854 -0.506242 6 6 0 -0.668820 1.301348 -0.169890 7 1 0 -1.264229 2.142863 -0.506244 8 6 0 -1.414604 0.094482 0.318222 9 1 0 -1.423704 0.107514 1.429048 10 1 0 -2.474524 0.127835 0.004041 11 6 0 -0.770375 -1.214301 -0.175523 12 1 0 -1.142133 -2.052964 0.441855 13 1 0 -1.125184 -1.414329 -1.205553 14 6 0 0.770366 -1.214306 -0.175525 15 1 0 1.125171 -1.414333 -1.205557 16 1 0 1.142120 -2.052973 0.441849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089051 4.6007835 2.5802222 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4650409135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexene_Product_reopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178025370516E-02 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 0.9999 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 0.000026623 -0.000072316 0.000013345 2 1 -0.000013882 -0.000003505 -0.000015917 3 1 0.000005965 0.000028028 -0.000015168 4 6 0.000029453 -0.000052214 0.000016123 5 1 -0.000009779 0.000009315 -0.000002743 6 6 0.000029455 0.000052164 0.000016178 7 1 -0.000009781 -0.000009298 -0.000002751 8 6 0.000026580 0.000072418 0.000013367 9 1 -0.000013877 0.000003501 -0.000015908 10 1 0.000005973 -0.000028077 -0.000015188 11 6 -0.000038535 0.000007322 0.000008161 12 1 0.000001426 0.000004772 0.000000664 13 1 -0.000001243 -0.000002834 -0.000004500 14 6 -0.000038549 -0.000007341 0.000008184 15 1 -0.000001254 0.000002844 -0.000004516 16 1 0.000001425 -0.000004776 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072418 RMS 0.000023574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061632 RMS 0.000013321 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-07 DEPred=-3.04D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 7.97D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00264 0.00281 0.01300 0.01531 0.01877 Eigenvalues --- 0.02781 0.02932 0.03609 0.04675 0.04731 Eigenvalues --- 0.05078 0.05734 0.05791 0.07901 0.08639 Eigenvalues --- 0.08643 0.09115 0.09310 0.09740 0.11807 Eigenvalues --- 0.12249 0.15995 0.16000 0.19603 0.20666 Eigenvalues --- 0.21547 0.27106 0.27846 0.28487 0.30508 Eigenvalues --- 0.31451 0.32511 0.32736 0.32862 0.32912 Eigenvalues --- 0.33053 0.33074 0.33289 0.35163 0.35514 Eigenvalues --- 0.38223 0.62076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.70592250D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06014 -0.02452 -0.08490 0.04929 Iteration 1 RMS(Cart)= 0.00010545 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09937 -0.00001 0.00002 -0.00005 -0.00004 2.09933 R2 2.09005 0.00003 0.00002 0.00011 0.00013 2.09018 R3 2.83520 -0.00003 -0.00004 -0.00002 -0.00006 2.83514 R4 2.91026 -0.00005 -0.00003 -0.00012 -0.00015 2.91010 R5 2.04911 0.00001 0.00003 0.00004 0.00007 2.04917 R6 2.52779 -0.00006 -0.00003 -0.00006 -0.00008 2.52771 R7 2.04911 0.00001 0.00003 0.00004 0.00007 2.04917 R8 2.83520 -0.00003 -0.00004 -0.00002 -0.00006 2.83514 R9 2.09937 -0.00001 0.00002 -0.00005 -0.00004 2.09933 R10 2.09005 0.00003 0.00002 0.00011 0.00013 2.09018 R11 2.91026 -0.00005 -0.00003 -0.00012 -0.00015 2.91010 R12 2.08959 0.00000 0.00002 0.00000 0.00002 2.08961 R13 2.09313 0.00000 0.00001 0.00001 0.00003 2.09316 R14 2.91158 -0.00004 -0.00003 -0.00007 -0.00010 2.91147 R15 2.09313 0.00000 0.00001 0.00001 0.00003 2.09316 R16 2.08959 0.00000 0.00002 0.00000 0.00002 2.08961 A1 1.85026 0.00000 0.00002 0.00003 0.00004 1.85030 A2 1.89646 -0.00001 -0.00001 -0.00011 -0.00012 1.89634 A3 1.91131 0.00001 0.00006 0.00010 0.00016 1.91147 A4 1.93873 0.00000 -0.00004 0.00003 -0.00002 1.93872 A5 1.91287 -0.00001 -0.00005 -0.00008 -0.00013 1.91274 A6 1.95128 0.00001 0.00002 0.00004 0.00007 1.95134 A7 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A8 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A9 2.15208 0.00000 0.00000 0.00002 0.00002 2.15211 A10 2.15208 0.00000 0.00000 0.00002 0.00002 2.15211 A11 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09101 A12 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A13 1.89646 -0.00001 -0.00001 -0.00011 -0.00012 1.89634 A14 1.93873 0.00000 -0.00004 0.00003 -0.00002 1.93872 A15 1.95128 0.00001 0.00002 0.00004 0.00007 1.95134 A16 1.85026 0.00000 0.00002 0.00003 0.00004 1.85030 A17 1.91131 0.00001 0.00006 0.00010 0.00016 1.91147 A18 1.91287 -0.00001 -0.00005 -0.00008 -0.00013 1.91274 A19 1.90172 0.00001 0.00001 0.00003 0.00004 1.90175 A20 1.89401 0.00000 0.00000 -0.00003 -0.00003 1.89398 A21 2.00239 -0.00001 0.00000 0.00001 0.00000 2.00240 A22 1.84891 0.00000 0.00001 0.00000 0.00001 1.84892 A23 1.91367 0.00000 -0.00001 -0.00003 -0.00004 1.91363 A24 1.89687 0.00001 0.00001 0.00001 0.00002 1.89689 A25 2.00239 -0.00001 0.00000 0.00001 0.00000 2.00240 A26 1.89401 0.00000 0.00000 -0.00003 -0.00003 1.89398 A27 1.90172 0.00001 0.00001 0.00003 0.00004 1.90175 A28 1.89687 0.00001 0.00001 0.00001 0.00002 1.89689 A29 1.91367 0.00000 -0.00001 -0.00003 -0.00004 1.91363 A30 1.84891 0.00000 0.00001 0.00000 0.00001 1.84892 D1 1.75150 -0.00001 -0.00037 0.00012 -0.00025 1.75125 D2 -1.38626 -0.00001 -0.00011 -0.00013 -0.00024 -1.38650 D3 -0.27734 0.00000 -0.00037 0.00014 -0.00023 -0.27757 D4 2.86808 0.00000 -0.00011 -0.00011 -0.00021 2.86786 D5 -2.42021 0.00000 -0.00029 0.00020 -0.00009 -2.42030 D6 0.72521 0.00000 -0.00003 -0.00005 -0.00008 0.72513 D7 1.41657 -0.00001 0.00007 -0.00001 0.00006 1.41663 D8 -2.74170 0.00000 0.00007 0.00000 0.00007 -2.74163 D9 -0.73611 0.00000 0.00009 0.00000 0.00008 -0.73603 D10 -2.84379 0.00000 0.00010 0.00004 0.00014 -2.84365 D11 -0.71887 0.00000 0.00010 0.00004 0.00014 -0.71873 D12 1.28672 0.00000 0.00012 0.00004 0.00016 1.28687 D13 -0.68626 0.00000 0.00002 0.00004 0.00007 -0.68619 D14 1.43865 0.00000 0.00003 0.00004 0.00007 1.43873 D15 -2.83894 0.00000 0.00004 0.00004 0.00009 -2.83886 D16 3.13751 0.00000 -0.00028 0.00027 -0.00001 3.13750 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13751 0.00000 0.00028 -0.00027 0.00001 -3.13749 D20 1.38626 0.00001 0.00011 0.00013 0.00024 1.38650 D21 -2.86808 0.00000 0.00011 0.00011 0.00021 -2.86786 D22 -0.72520 0.00000 0.00003 0.00005 0.00008 -0.72513 D23 -1.75150 0.00001 0.00037 -0.00012 0.00025 -1.75125 D24 0.27734 0.00000 0.00037 -0.00014 0.00023 0.27757 D25 2.42022 0.00000 0.00029 -0.00020 0.00009 2.42031 D26 2.83894 0.00000 -0.00004 -0.00004 -0.00009 2.83885 D27 -1.43866 0.00000 -0.00003 -0.00004 -0.00007 -1.43873 D28 0.68625 0.00000 -0.00002 -0.00004 -0.00006 0.68619 D29 0.73611 0.00000 -0.00009 0.00000 -0.00008 0.73602 D30 2.74170 0.00000 -0.00007 0.00000 -0.00007 2.74163 D31 -1.41657 0.00001 -0.00007 0.00001 -0.00006 -1.41664 D32 -1.28672 0.00000 -0.00012 -0.00004 -0.00016 -1.28688 D33 0.71887 0.00000 -0.00010 -0.00004 -0.00014 0.71872 D34 2.84378 0.00000 -0.00010 -0.00004 -0.00013 2.84365 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.12335 0.00000 0.00000 0.00002 0.00002 -2.12333 D37 2.14628 0.00000 -0.00001 0.00003 0.00002 2.14630 D38 -2.14627 0.00000 0.00001 -0.00003 -0.00002 -2.14629 D39 2.01356 0.00000 0.00001 -0.00001 0.00000 2.01356 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.12336 0.00000 0.00000 -0.00002 -0.00002 2.12334 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.01356 0.00000 -0.00001 0.00001 0.00000 -2.01356 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.667696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1058 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0118 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6593 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5098 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0813 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5995 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.7999 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8874 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8069 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3054 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3054 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8069 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8873 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6593 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0813 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.7999 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0118 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5098 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5995 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.9603 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5186 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7288 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9349 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6454 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6828 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7287 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5186 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9603 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6828 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9349 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3538 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4269 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8905 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3288 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -138.6681 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 41.5512 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 81.1634 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -157.088 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -42.1762 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -162.9369 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -41.1883 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 73.7234 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -39.3198 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 82.4288 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -162.6594 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.766 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7659 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 79.427 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -164.3288 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -41.5512 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.3537 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8906 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 138.6682 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 162.6591 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -82.4291 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 39.3195 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 42.1759 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 157.0877 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -81.1637 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -73.7237 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 41.188 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 162.9366 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0002 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -121.6589 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.9725 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -122.9721 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3687 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0002 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 121.6594 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0002 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089490 1.414555 0.317799 2 1 0 -0.175936 1.423481 1.425334 3 1 0 -0.101996 2.474525 0.002266 4 6 0 -1.261446 0.668863 -0.249155 5 1 0 -2.078880 1.264335 -0.640318 6 6 0 -1.261444 -0.668788 -0.249363 7 1 0 -2.078877 -1.264141 -0.640710 8 6 0 -0.089487 -1.414654 0.317361 9 1 0 -0.175935 -1.423924 1.424893 10 1 0 -0.101991 -2.474525 0.001498 11 6 0 1.249073 -0.770355 -0.088673 12 1 0 2.045083 -1.142213 0.582746 13 1 0 1.516767 -1.125007 -1.103279 14 6 0 1.249071 0.770385 -0.088437 15 1 0 1.516760 1.125348 -1.102936 16 1 0 2.045083 1.142039 0.583093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110940 0.000000 3 H 1.106008 1.770673 0.000000 4 C 1.500324 2.133470 2.160544 0.000000 5 H 2.213193 2.813084 2.405316 1.084340 0.000000 6 C 2.456719 2.891458 3.359770 1.337651 2.134950 7 H 3.471572 3.887549 4.277744 2.134950 2.528476 8 C 2.829209 3.047965 3.901942 2.456719 3.471572 9 H 3.047966 2.847406 4.150571 2.891458 3.887549 10 H 3.901942 4.150570 4.949050 3.359770 4.277744 11 C 2.594379 3.022546 3.516092 2.898242 3.939485 12 H 3.341207 3.496522 4.245904 3.860724 4.928938 13 H 3.323989 3.969121 4.098689 3.415548 4.341885 14 C 1.540041 2.179147 2.176626 2.517703 3.409371 15 H 2.163831 3.057164 2.379520 2.942065 3.627941 16 H 2.168190 2.391966 2.592841 3.442334 4.303342 6 7 8 9 10 6 C 0.000000 7 H 1.084340 0.000000 8 C 1.500325 2.213193 0.000000 9 H 2.133470 2.813083 1.110940 0.000000 10 H 2.160544 2.405315 1.106008 1.770673 0.000000 11 C 2.517704 3.409372 1.540042 2.179147 2.176626 12 H 3.442334 4.303343 2.168190 2.391964 2.592843 13 H 2.942069 3.627945 2.163831 3.057163 2.379519 14 C 2.898241 3.939484 2.594380 3.022549 3.516091 15 H 3.415543 4.341880 3.323986 3.969121 4.098685 16 H 3.860725 4.928939 3.341210 3.496529 4.245906 11 12 13 14 15 11 C 0.000000 12 H 1.105764 0.000000 13 H 1.107639 1.766945 0.000000 14 C 1.540740 2.177649 2.166582 0.000000 15 H 2.166582 2.874454 2.250356 1.107639 0.000000 16 H 2.177649 2.284253 2.874451 1.105764 1.766945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414605 0.094471 0.318223 2 1 0 1.423702 0.107501 1.429049 3 1 0 2.474526 0.127817 0.004044 4 6 0 0.668831 1.301343 -0.169889 5 1 0 1.264246 2.142854 -0.506242 6 6 0 -0.668820 1.301348 -0.169890 7 1 0 -1.264229 2.142863 -0.506244 8 6 0 -1.414604 0.094482 0.318222 9 1 0 -1.423704 0.107514 1.429048 10 1 0 -2.474524 0.127835 0.004041 11 6 0 -0.770375 -1.214301 -0.175523 12 1 0 -1.142133 -2.052964 0.441855 13 1 0 -1.125184 -1.414329 -1.205553 14 6 0 0.770366 -1.214306 -0.175525 15 1 0 1.125171 -1.414333 -1.205557 16 1 0 1.142120 -2.052973 0.441849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089051 4.6007835 2.5802222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07438 -0.94759 -0.94530 -0.79663 -0.75870 Alpha occ. eigenvalues -- -0.62488 -0.61611 -0.59261 -0.51331 -0.49902 Alpha occ. eigenvalues -- -0.49564 -0.47168 -0.46972 -0.42003 -0.41656 Alpha occ. eigenvalues -- -0.39561 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14761 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18697 0.20182 0.21160 0.21382 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23832 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254791 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865571 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156167 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.865571 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254791 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871824 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.871824 0.000000 16 H 0.000000 0.000000 0.000000 0.877797 Mulliken charges: 1 1 C -0.254791 2 H 0.140850 3 H 0.128692 4 C -0.156167 5 H 0.134429 6 C -0.156167 7 H 0.134429 8 C -0.254791 9 H 0.140850 10 H 0.128692 11 C -0.243393 12 H 0.122203 13 H 0.128176 14 C -0.243393 15 H 0.128176 16 H 0.122203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014751 4 C -0.021737 6 C -0.021737 8 C 0.014751 11 C 0.006986 14 C 0.006986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4676 Z= 0.2187 Tot= 0.5162 N-N= 1.464650409135D+02 E-N=-2.509977488882D+02 KE=-2.116436600800D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H10|YRT13|16-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0894899173,1.4145552732,0.3177987601|H,-0.17593555 67,1.4234812382,1.4253339222|H,-0.1019955001,2.4745248681,0.0022657163 |C,-1.2614456264,0.668863156,-0.2491550928|H,-2.0788796035,1.264335348 2,-0.6403176189|C,-1.2614442519,-0.6687880004,-0.2493625984|H,-2.07887 70224,-1.2641405611,-0.6407097647|C,-0.0894874963,-1.4146539761,0.3173 605361|H,-0.175934663,-1.4239243262,1.4248927612|H,-0.1019908637,-2.47 45253342,0.0014979952|C,1.2490728919,-0.7703552534,-0.0886728935|H,2.0 45083409,-1.1422131668,0.582746133|H,1.5167671316,-1.1250072351,-1.103 2791246|C,1.2490708597,0.7703850092,-0.0884370075|H,1.5167603011,1.125 3484736,-1.1029355401|H,2.0450829081,1.1420394869,0.5830928164||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=7.366e-009|RMSF=2.357e -005|Dipole=0.1778594,-0.0000152,0.0980314|PG=C01 [X(C6H10)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 15:59:03 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexene_Product_reopt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0894899173,1.4145552732,0.3177987601 H,0,-0.1759355567,1.4234812382,1.4253339222 H,0,-0.1019955001,2.4745248681,0.0022657163 C,0,-1.2614456264,0.668863156,-0.2491550928 H,0,-2.0788796035,1.2643353482,-0.6403176189 C,0,-1.2614442519,-0.6687880004,-0.2493625984 H,0,-2.0788770224,-1.2641405611,-0.6407097647 C,0,-0.0894874963,-1.4146539761,0.3173605361 H,0,-0.175934663,-1.4239243262,1.4248927612 H,0,-0.1019908637,-2.4745253342,0.0014979952 C,0,1.2490728919,-0.7703552534,-0.0886728935 H,0,2.045083409,-1.1422131668,0.582746133 H,0,1.5167671316,-1.1250072351,-1.1032791246 C,0,1.2490708597,0.7703850092,-0.0884370075 H,0,1.5167603011,1.1253484736,-1.1029355401 H,0,2.0450829081,1.1420394869,0.5830928164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1058 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5407 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0118 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6593 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5098 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0813 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5995 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.7999 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8874 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8069 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3054 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3054 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8069 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8873 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6593 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0813 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.7999 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0118 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.5098 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.5995 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.9603 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.5186 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.7288 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9349 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6454 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6828 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7287 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.5186 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9603 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6828 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6454 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9349 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 100.3538 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -79.4269 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -15.8905 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.3288 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -138.6681 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 41.5512 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 81.1634 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -157.088 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -42.1762 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -162.9369 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -41.1883 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 73.7234 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -39.3198 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 82.4288 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -162.6594 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.766 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7659 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 79.427 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -164.3288 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -41.5512 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -100.3537 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 15.8906 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 138.6682 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 162.6591 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -82.4291 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 39.3195 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 42.1759 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 157.0877 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -81.1637 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -73.7237 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 41.188 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 162.9366 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0002 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -121.6589 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 122.9725 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -122.9721 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.3687 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 121.6594 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.3683 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 -0.089490 1.414555 0.317799 2 1 0 -0.175936 1.423481 1.425334 3 1 0 -0.101996 2.474525 0.002266 4 6 0 -1.261446 0.668863 -0.249155 5 1 0 -2.078880 1.264335 -0.640318 6 6 0 -1.261444 -0.668788 -0.249363 7 1 0 -2.078877 -1.264141 -0.640710 8 6 0 -0.089487 -1.414654 0.317361 9 1 0 -0.175935 -1.423924 1.424893 10 1 0 -0.101991 -2.474525 0.001498 11 6 0 1.249073 -0.770355 -0.088673 12 1 0 2.045083 -1.142213 0.582746 13 1 0 1.516767 -1.125007 -1.103279 14 6 0 1.249071 0.770385 -0.088437 15 1 0 1.516760 1.125348 -1.102936 16 1 0 2.045083 1.142039 0.583093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110940 0.000000 3 H 1.106008 1.770673 0.000000 4 C 1.500324 2.133470 2.160544 0.000000 5 H 2.213193 2.813084 2.405316 1.084340 0.000000 6 C 2.456719 2.891458 3.359770 1.337651 2.134950 7 H 3.471572 3.887549 4.277744 2.134950 2.528476 8 C 2.829209 3.047965 3.901942 2.456719 3.471572 9 H 3.047966 2.847406 4.150571 2.891458 3.887549 10 H 3.901942 4.150570 4.949050 3.359770 4.277744 11 C 2.594379 3.022546 3.516092 2.898242 3.939485 12 H 3.341207 3.496522 4.245904 3.860724 4.928938 13 H 3.323989 3.969121 4.098689 3.415548 4.341885 14 C 1.540041 2.179147 2.176626 2.517703 3.409371 15 H 2.163831 3.057164 2.379520 2.942065 3.627941 16 H 2.168190 2.391966 2.592841 3.442334 4.303342 6 7 8 9 10 6 C 0.000000 7 H 1.084340 0.000000 8 C 1.500325 2.213193 0.000000 9 H 2.133470 2.813083 1.110940 0.000000 10 H 2.160544 2.405315 1.106008 1.770673 0.000000 11 C 2.517704 3.409372 1.540042 2.179147 2.176626 12 H 3.442334 4.303343 2.168190 2.391964 2.592843 13 H 2.942069 3.627945 2.163831 3.057163 2.379519 14 C 2.898241 3.939484 2.594380 3.022549 3.516091 15 H 3.415543 4.341880 3.323986 3.969121 4.098685 16 H 3.860725 4.928939 3.341210 3.496529 4.245906 11 12 13 14 15 11 C 0.000000 12 H 1.105764 0.000000 13 H 1.107639 1.766945 0.000000 14 C 1.540740 2.177649 2.166582 0.000000 15 H 2.166582 2.874454 2.250356 1.107639 0.000000 16 H 2.177649 2.284253 2.874451 1.105764 1.766945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414605 0.094471 0.318223 2 1 0 1.423702 0.107501 1.429049 3 1 0 2.474526 0.127817 0.004044 4 6 0 0.668831 1.301343 -0.169889 5 1 0 1.264246 2.142854 -0.506242 6 6 0 -0.668820 1.301348 -0.169890 7 1 0 -1.264229 2.142863 -0.506244 8 6 0 -1.414604 0.094482 0.318222 9 1 0 -1.423704 0.107514 1.429048 10 1 0 -2.474524 0.127835 0.004041 11 6 0 -0.770375 -1.214301 -0.175523 12 1 0 -1.142133 -2.052964 0.441855 13 1 0 -1.125184 -1.414329 -1.205553 14 6 0 0.770366 -1.214306 -0.175525 15 1 0 1.125171 -1.414333 -1.205557 16 1 0 1.142120 -2.052973 0.441849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089051 4.6007835 2.5802222 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4650409135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Cyclohexene_Product_reopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178025370508E-02 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07438 -0.94759 -0.94530 -0.79663 -0.75870 Alpha occ. eigenvalues -- -0.62488 -0.61611 -0.59261 -0.51331 -0.49902 Alpha occ. eigenvalues -- -0.49564 -0.47168 -0.46972 -0.42003 -0.41656 Alpha occ. eigenvalues -- -0.39561 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14761 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18697 0.20182 0.21160 0.21382 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23832 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254790 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859150 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156167 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865571 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156167 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.865571 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254791 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871824 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.871824 0.000000 16 H 0.000000 0.000000 0.000000 0.877797 Mulliken charges: 1 1 C -0.254790 2 H 0.140850 3 H 0.128692 4 C -0.156167 5 H 0.134429 6 C -0.156167 7 H 0.134429 8 C -0.254791 9 H 0.140850 10 H 0.128692 11 C -0.243393 12 H 0.122203 13 H 0.128176 14 C -0.243393 15 H 0.128176 16 H 0.122203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014751 4 C -0.021737 6 C -0.021737 8 C 0.014751 11 C 0.006986 14 C 0.006986 APT charges: 1 1 C -0.271727 2 H 0.129656 3 H 0.129011 4 C -0.143338 5 H 0.146462 6 C -0.143338 7 H 0.146462 8 C -0.271727 9 H 0.129656 10 H 0.129011 11 C -0.218678 12 H 0.111866 13 H 0.116733 14 C -0.218678 15 H 0.116733 16 H 0.111866 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013060 4 C 0.003124 6 C 0.003125 8 C -0.013060 11 C 0.009922 14 C 0.009922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4676 Z= 0.2187 Tot= 0.5162 N-N= 1.464650409135D+02 E-N=-2.509977488752D+02 KE=-2.116436601063D+01 Exact polarizability: 57.670 0.000 38.402 0.000 -2.597 29.444 Approx polarizability: 41.071 0.000 25.546 0.000 -2.189 20.651 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 --- -42.6079 -0.1592 -0.1379 -0.0043 3.9311 4.0602 Low frequencies --- 4.2231 170.3649 367.0250 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7372390 2.1075476 5.5085943 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 -- -42.6073 170.3649 367.0250 Red. masses -- 1.6152 1.7786 1.9823 Frc consts -- 0.0017 0.0304 0.1573 IR Inten -- 0.2866 0.0049 1.1674 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 2 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 3 1 -0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 4 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 6 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 8 6 0.02 -0.02 0.06 0.08 0.00 0.13 0.04 -0.01 0.03 9 1 0.15 -0.11 0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.01 0.00 0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 12 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 13 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 15 1 0.16 -0.33 0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 16 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 4 5 6 A A A Frequencies -- 451.7332 507.7668 680.7312 Red. masses -- 2.9867 4.6306 1.8411 Frc consts -- 0.3591 0.7034 0.5027 IR Inten -- 8.4053 0.1217 4.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 2 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 3 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 4 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 5 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 6 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 7 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 8 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 9 1 -0.38 0.01 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 11 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 12 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 13 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 14 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 15 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 16 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 7 8 9 A A A Frequencies -- 746.7128 776.9307 910.7389 Red. masses -- 1.2395 1.2224 1.9677 Frc consts -- 0.4072 0.4347 0.9616 IR Inten -- 45.3428 43.6192 1.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 -0.12 -0.04 0.06 2 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 0.26 0.05 0.03 3 1 0.11 0.05 0.24 0.09 -0.04 0.18 -0.20 -0.15 -0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 5 1 -0.04 0.02 0.06 -0.02 0.22 0.56 0.08 0.01 0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 -0.06 -0.05 7 1 0.04 0.02 0.06 0.02 0.22 0.56 -0.08 0.01 0.29 8 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 0.12 -0.04 0.06 9 1 0.19 -0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 10 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 11 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 0.08 0.10 -0.03 12 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 0.27 0.09 0.13 13 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 -0.15 0.00 0.07 14 6 0.02 0.04 -0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 15 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 0.15 0.00 0.07 16 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 -0.27 0.09 0.13 10 11 12 A A A Frequencies -- 913.0709 939.3646 987.4345 Red. masses -- 2.0298 1.4091 2.3330 Frc consts -- 0.9970 0.7326 1.3403 IR Inten -- 0.4959 0.1211 8.2408 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.03 -0.04 0.01 0.02 -0.03 -0.07 -0.12 2 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 -0.31 -0.11 -0.08 3 1 0.19 0.10 0.31 -0.07 0.06 -0.10 0.04 -0.29 0.15 4 6 -0.06 -0.09 0.06 0.03 0.07 0.09 0.01 -0.02 0.07 5 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 0.01 -0.14 -0.21 6 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 -0.01 -0.02 0.07 7 1 -0.04 0.12 0.04 0.02 0.20 0.60 -0.01 -0.14 -0.21 8 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.07 -0.12 9 1 -0.18 0.19 0.00 0.08 0.18 -0.01 0.31 -0.11 -0.08 10 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 -0.04 -0.29 0.15 11 6 -0.05 -0.10 0.07 0.01 0.01 0.04 0.12 0.12 0.07 12 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 -0.01 0.11 0.00 13 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 0.37 0.03 -0.04 14 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 -0.12 0.12 0.07 15 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 -0.37 0.03 -0.04 16 1 -0.10 0.28 0.26 0.01 0.05 0.06 0.01 0.11 0.00 13 14 15 A A A Frequencies -- 989.4903 1048.8748 1075.2173 Red. masses -- 1.9428 1.9616 2.1219 Frc consts -- 1.1207 1.2715 1.4453 IR Inten -- 17.0349 2.9822 1.2694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 0.01 0.03 0.14 2 1 0.10 -0.03 -0.01 0.08 0.08 0.02 0.27 -0.23 0.09 3 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 4 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 5 1 0.30 -0.16 0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 6 6 0.05 0.08 0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 7 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 8 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 9 1 0.10 0.03 0.01 -0.08 0.08 0.02 0.27 0.23 -0.09 10 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 11 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 12 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 13 1 0.14 0.08 -0.04 -0.10 0.00 0.03 0.04 0.30 0.01 14 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 15 1 0.14 -0.08 0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 16 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 16 17 18 A A A Frequencies -- 1117.7817 1143.2091 1157.8672 Red. masses -- 1.2245 1.1529 1.1818 Frc consts -- 0.9014 0.8877 0.9335 IR Inten -- 2.8546 1.3979 0.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 2 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 3 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 0.01 -0.18 0.01 4 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 5 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 6 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 7 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 8 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 9 1 0.06 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 10 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 11 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 12 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 13 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 14 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 15 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 16 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.3078 1173.3954 1177.1108 Red. masses -- 1.2025 1.3316 1.3041 Frc consts -- 0.9604 1.0802 1.0646 IR Inten -- 3.2463 2.3939 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 2 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 3 1 0.00 0.27 0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 4 6 -0.01 -0.01 0.02 0.00 0.00 0.02 0.01 -0.03 0.04 5 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 6 6 0.01 -0.01 0.02 0.00 0.00 0.02 0.01 0.03 -0.04 7 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 8 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 9 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 10 1 0.00 0.27 0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 11 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 12 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 13 1 -0.26 0.24 0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 14 6 0.03 0.02 0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 15 1 0.26 0.24 0.08 0.01 -0.02 -0.02 0.06 -0.01 -0.02 16 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 22 23 24 A A A Frequencies -- 1240.7342 1258.5068 1272.7214 Red. masses -- 1.0497 2.3754 1.1175 Frc consts -- 0.9521 2.2167 1.0665 IR Inten -- 2.0761 0.0724 35.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 0.11 0.01 -0.04 -0.03 -0.03 2 1 0.00 -0.30 -0.02 -0.18 0.11 0.00 0.40 0.07 -0.02 3 1 0.03 -0.20 0.03 0.01 0.25 -0.07 0.10 0.11 0.40 4 6 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 5 1 0.08 -0.04 0.03 0.45 -0.31 0.14 0.02 0.00 0.00 6 6 -0.01 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.02 0.01 7 1 -0.08 -0.04 0.03 -0.45 -0.31 0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 -0.06 0.11 0.01 -0.04 0.03 0.03 9 1 0.00 -0.30 -0.02 0.18 0.11 0.00 0.40 -0.07 0.02 10 1 -0.03 -0.20 0.03 -0.01 0.25 -0.07 0.10 -0.11 -0.40 11 6 0.00 -0.01 0.02 0.19 -0.08 -0.03 -0.01 -0.04 -0.01 12 1 -0.22 0.15 0.11 0.02 -0.03 -0.05 0.07 0.12 0.23 13 1 -0.39 0.34 0.08 -0.01 -0.01 0.02 0.06 0.25 -0.08 14 6 0.00 -0.01 0.02 -0.19 -0.08 -0.03 -0.01 0.04 0.01 15 1 0.39 0.34 0.08 0.01 -0.01 0.02 0.06 -0.25 0.08 16 1 0.22 0.15 0.11 -0.02 -0.03 -0.05 0.07 -0.12 -0.23 25 26 27 A A A Frequencies -- 1277.9820 1281.2182 1287.9000 Red. masses -- 1.1161 1.1258 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4369 15.9168 22.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.00 0.01 2 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 3 1 0.06 -0.01 0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.00 0.01 9 1 0.28 0.02 0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 10 1 0.06 0.01 -0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 11 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 12 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 0.26 0.15 0.39 13 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 0.29 0.36 -0.19 14 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 15 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 -0.29 0.36 -0.19 16 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 28 29 30 A A A Frequencies -- 1300.6090 1322.9612 1340.0566 Red. masses -- 1.7643 1.5855 1.7365 Frc consts -- 1.7584 1.6349 1.8373 IR Inten -- 11.3819 5.1803 28.6340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 2 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 3 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 4 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 5 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 6 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 7 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 12 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 13 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 14 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 15 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 16 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.4951 1786.2875 2655.8842 Red. masses -- 1.8091 8.9571 1.0760 Frc consts -- 1.9671 16.8391 4.4719 IR Inten -- 3.8469 0.5647 1.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 2 1 -0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 3 1 0.03 0.18 0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 4 6 -0.06 0.10 -0.04 0.59 -0.06 0.03 0.00 0.00 0.00 5 1 0.27 -0.14 0.05 0.12 0.24 -0.09 -0.01 -0.02 0.01 6 6 -0.06 -0.10 0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 7 1 0.27 0.14 -0.05 -0.12 0.24 -0.09 -0.01 0.02 -0.01 8 6 0.06 0.09 -0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 9 1 -0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 10 1 0.03 -0.18 -0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 11 6 -0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 0.35 -0.23 -0.10 0.02 -0.01 -0.01 0.15 0.32 -0.22 13 1 0.32 -0.17 -0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 14 6 -0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 0.32 0.17 0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 16 1 0.35 0.23 0.10 -0.02 -0.01 -0.01 0.15 -0.32 0.22 34 35 36 A A A Frequencies -- 2666.9897 2675.3817 2688.2292 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5278 4.5788 4.6557 IR Inten -- 10.6992 7.1062 94.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 2 1 0.03 0.00 0.49 0.03 0.00 0.46 0.02 0.00 0.23 3 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.03 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 8 6 -0.03 0.00 -0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 9 1 -0.03 0.00 0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 10 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 12 1 0.07 0.16 -0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 13 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 14 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 15 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 16 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 37 38 39 A A A Frequencies -- 2739.8801 2740.8165 2741.5290 Red. masses -- 1.0503 1.0494 1.0472 Frc consts -- 4.6455 4.6444 4.6373 IR Inten -- 25.8534 42.5846 35.2898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 2 1 0.00 0.00 0.05 0.00 0.00 0.45 0.00 0.00 -0.18 3 1 0.12 0.01 -0.03 0.50 0.02 -0.16 -0.14 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 8 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 9 1 0.00 0.00 -0.05 0.00 0.00 -0.45 0.00 0.00 -0.18 10 1 0.12 -0.01 0.03 0.50 -0.02 0.16 0.14 0.00 0.05 11 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 0.03 0.01 12 1 0.16 0.38 -0.29 -0.02 -0.05 0.04 -0.15 -0.35 0.27 13 1 0.15 0.08 0.45 -0.03 -0.02 -0.10 -0.15 -0.08 -0.45 14 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 15 1 0.15 -0.08 -0.45 -0.03 0.02 0.10 0.15 -0.08 -0.45 16 1 0.16 -0.38 0.29 -0.02 0.05 -0.04 0.15 -0.35 0.27 40 41 42 A A A Frequencies -- 2742.3031 2755.1134 2768.2319 Red. masses -- 1.0469 1.0695 1.0802 Frc consts -- 4.6386 4.7831 4.8769 IR Inten -- 14.1474 73.0772 55.4411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.42 0.00 0.00 0.05 0.00 0.00 0.00 3 1 0.49 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 4 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 5 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 6 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 7 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 8 6 0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.42 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 0.01 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.14 0.11 0.00 0.01 0.00 -0.01 -0.01 0.01 13 1 -0.04 -0.02 -0.13 0.00 0.00 0.00 -0.01 0.00 -0.02 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.02 -0.13 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 0.06 -0.14 0.11 0.00 -0.01 0.00 0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.57700 392.26823 699.45186 X 0.00005 1.00000 0.00000 Y 1.00000 -0.00005 -0.00315 Z 0.00315 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22080 0.12383 Rotational constants (GHZ): 4.60891 4.60078 2.58022 1 imaginary frequencies ignored. Zero-point vibrational energy 355296.6 (Joules/Mol) 84.91793 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.12 528.07 649.94 730.56 979.42 (Kelvin) 1074.35 1117.83 1310.35 1313.70 1351.53 1420.70 1423.65 1509.09 1547.00 1608.24 1644.82 1665.91 1675.18 1688.25 1693.60 1785.14 1810.71 1831.16 1838.73 1843.38 1853.00 1871.28 1903.44 1928.04 1954.57 2570.07 3821.22 3837.20 3849.27 3867.76 3942.07 3943.42 3944.44 3945.56 3963.99 3982.86 Zero-point correction= 0.135325 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106966 Sum of electronic and zero-point Energies= 0.133545 Sum of electronic and thermal Energies= 0.138634 Sum of electronic and thermal Enthalpies= 0.139578 Sum of electronic and thermal Free Energies= 0.105186 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.063 72.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.334 14.101 7.078 Vibration 1 0.625 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.629795D-49 -49.200801 -113.289031 Total V=0 0.110765D+14 13.044402 30.035846 Vib (Bot) 0.183644D-61 -61.736024 -142.152448 Vib (Bot) 1 0.118277D+01 0.072899 0.167857 Vib (Bot) 2 0.497045D+00 -0.303605 -0.699075 Vib (Bot) 3 0.379086D+00 -0.421262 -0.969991 Vib (Bot) 4 0.321440D+00 -0.492899 -1.134943 Vib (V=0) 0.322983D+01 0.509179 1.172429 Vib (V=0) 1 0.178411D+01 0.251422 0.578920 Vib (V=0) 2 0.120502D+01 0.080994 0.186496 Vib (V=0) 3 0.112746D+01 0.052101 0.119968 Vib (V=0) 4 0.109441D+01 0.039180 0.090216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069425 11.672784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026623 -0.000072315 0.000013346 2 1 -0.000013881 -0.000003505 -0.000015917 3 1 0.000005965 0.000028028 -0.000015167 4 6 0.000029452 -0.000052215 0.000016125 5 1 -0.000009779 0.000009315 -0.000002743 6 6 0.000029456 0.000052163 0.000016176 7 1 -0.000009781 -0.000009298 -0.000002752 8 6 0.000026580 0.000072417 0.000013367 9 1 -0.000013877 0.000003501 -0.000015908 10 1 0.000005973 -0.000028078 -0.000015188 11 6 -0.000038536 0.000007322 0.000008161 12 1 0.000001426 0.000004772 0.000000664 13 1 -0.000001242 -0.000002834 -0.000004499 14 6 -0.000038549 -0.000007341 0.000008183 15 1 -0.000001255 0.000002843 -0.000004516 16 1 0.000001425 -0.000004776 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072417 RMS 0.000023574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061632 RMS 0.000013321 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03260 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24309 0.24743 0.25317 0.25328 Eigenvalues --- 0.25401 0.25422 0.26115 0.27131 0.27485 Eigenvalues --- 0.27923 0.33252 0.34587 0.35933 0.37469 Eigenvalues --- 0.43486 0.71420 Eigenvalue 1 is -9.47D-05 should be greater than 0.000000 Eigenvector: D42 D43 D39 D41 D36 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D40 D38 D37 D35 D30 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16979 Angle between quadratic step and forces= 49.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007370 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09937 -0.00001 0.00000 -0.00006 -0.00006 2.09932 R2 2.09005 0.00003 0.00000 0.00015 0.00015 2.09020 R3 2.83520 -0.00003 0.00000 -0.00004 -0.00004 2.83516 R4 2.91026 -0.00005 0.00000 -0.00015 -0.00015 2.91010 R5 2.04911 0.00001 0.00000 0.00006 0.00006 2.04916 R6 2.52779 -0.00006 0.00000 -0.00008 -0.00008 2.52771 R7 2.04911 0.00001 0.00000 0.00006 0.00006 2.04916 R8 2.83520 -0.00003 0.00000 -0.00004 -0.00004 2.83516 R9 2.09937 -0.00001 0.00000 -0.00006 -0.00006 2.09932 R10 2.09005 0.00003 0.00000 0.00015 0.00015 2.09020 R11 2.91026 -0.00005 0.00000 -0.00015 -0.00015 2.91010 R12 2.08959 0.00000 0.00000 0.00002 0.00002 2.08961 R13 2.09313 0.00000 0.00000 0.00003 0.00003 2.09317 R14 2.91158 -0.00004 0.00000 -0.00008 -0.00008 2.91150 R15 2.09313 0.00000 0.00000 0.00003 0.00003 2.09317 R16 2.08959 0.00000 0.00000 0.00002 0.00002 2.08961 A1 1.85026 0.00000 0.00000 0.00003 0.00003 1.85028 A2 1.89646 -0.00001 0.00000 -0.00012 -0.00012 1.89634 A3 1.91131 0.00001 0.00000 0.00019 0.00019 1.91149 A4 1.93873 0.00000 0.00000 -0.00002 -0.00002 1.93872 A5 1.91287 -0.00001 0.00000 -0.00010 -0.00010 1.91277 A6 1.95128 0.00001 0.00000 0.00003 0.00003 1.95131 A7 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A8 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A9 2.15208 0.00000 0.00000 0.00005 0.00005 2.15214 A10 2.15208 0.00000 0.00000 0.00005 0.00005 2.15214 A11 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09098 A12 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A13 1.89646 -0.00001 0.00000 -0.00012 -0.00012 1.89634 A14 1.93873 0.00000 0.00000 -0.00002 -0.00002 1.93871 A15 1.95128 0.00001 0.00000 0.00003 0.00003 1.95131 A16 1.85026 0.00000 0.00000 0.00003 0.00003 1.85028 A17 1.91131 0.00001 0.00000 0.00019 0.00019 1.91149 A18 1.91287 -0.00001 0.00000 -0.00010 -0.00010 1.91277 A19 1.90172 0.00001 0.00000 0.00006 0.00006 1.90177 A20 1.89401 0.00000 0.00000 -0.00001 -0.00001 1.89400 A21 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A22 1.84891 0.00000 0.00000 -0.00001 -0.00001 1.84890 A23 1.91367 0.00000 0.00000 -0.00004 -0.00004 1.91363 A24 1.89687 0.00001 0.00000 0.00003 0.00003 1.89690 A25 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A26 1.89401 0.00000 0.00000 -0.00001 -0.00001 1.89400 A27 1.90172 0.00001 0.00000 0.00006 0.00006 1.90177 A28 1.89687 0.00001 0.00000 0.00003 0.00003 1.89690 A29 1.91367 0.00000 0.00000 -0.00004 -0.00004 1.91363 A30 1.84891 0.00000 0.00000 -0.00001 -0.00001 1.84890 D1 1.75150 -0.00001 0.00000 -0.00018 -0.00018 1.75132 D2 -1.38626 -0.00001 0.00000 -0.00012 -0.00012 -1.38638 D3 -0.27734 0.00000 0.00000 -0.00014 -0.00014 -0.27748 D4 2.86808 0.00000 0.00000 -0.00007 -0.00007 2.86801 D5 -2.42021 0.00000 0.00000 -0.00001 -0.00001 -2.42023 D6 0.72521 0.00000 0.00000 0.00005 0.00005 0.72526 D7 1.41657 -0.00001 0.00000 -0.00007 -0.00007 1.41650 D8 -2.74170 0.00000 0.00000 -0.00006 -0.00006 -2.74176 D9 -0.73611 0.00000 0.00000 -0.00004 -0.00004 -0.73616 D10 -2.84379 0.00000 0.00000 0.00001 0.00001 -2.84377 D11 -0.71887 0.00000 0.00000 0.00002 0.00002 -0.71885 D12 1.28672 0.00000 0.00000 0.00004 0.00004 1.28675 D13 -0.68626 0.00000 0.00000 -0.00006 -0.00006 -0.68632 D14 1.43865 0.00000 0.00000 -0.00005 -0.00005 1.43860 D15 -2.83894 0.00000 0.00000 -0.00004 -0.00004 -2.83898 D16 3.13751 0.00000 0.00000 -0.00007 -0.00007 3.13744 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13751 0.00000 0.00000 0.00007 0.00007 -3.13743 D20 1.38626 0.00001 0.00000 0.00012 0.00012 1.38638 D21 -2.86808 0.00000 0.00000 0.00007 0.00007 -2.86801 D22 -0.72520 0.00000 0.00000 -0.00005 -0.00005 -0.72526 D23 -1.75150 0.00001 0.00000 0.00018 0.00018 -1.75132 D24 0.27734 0.00000 0.00000 0.00014 0.00014 0.27748 D25 2.42022 0.00000 0.00000 0.00001 0.00001 2.42023 D26 2.83894 0.00000 0.00000 0.00004 0.00004 2.83897 D27 -1.43866 0.00000 0.00000 0.00005 0.00005 -1.43861 D28 0.68625 0.00000 0.00000 0.00006 0.00006 0.68632 D29 0.73611 0.00000 0.00000 0.00004 0.00004 0.73615 D30 2.74170 0.00000 0.00000 0.00006 0.00006 2.74176 D31 -1.41657 0.00001 0.00000 0.00007 0.00007 -1.41650 D32 -1.28672 0.00000 0.00000 -0.00004 -0.00004 -1.28676 D33 0.71887 0.00000 0.00000 -0.00002 -0.00002 0.71884 D34 2.84378 0.00000 0.00000 -0.00001 -0.00001 2.84377 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.12335 0.00000 0.00000 0.00001 0.00001 -2.12334 D37 2.14628 0.00000 0.00000 0.00003 0.00003 2.14630 D38 -2.14627 0.00000 0.00000 -0.00003 -0.00003 -2.14629 D39 2.01356 0.00000 0.00000 -0.00002 -0.00002 2.01354 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.12336 0.00000 0.00000 -0.00001 -0.00001 2.12335 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.01356 0.00000 0.00000 0.00002 0.00002 -2.01353 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.821682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1058 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0118 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6593 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5098 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0813 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5995 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.7999 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8874 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8069 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3054 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3054 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8069 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8873 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6593 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0813 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.7999 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0118 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5098 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5995 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.9603 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5186 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7288 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9349 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6454 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6828 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7287 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5186 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9603 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6828 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9349 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3538 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4269 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8905 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3288 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -138.6681 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 41.5512 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 81.1634 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -157.088 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -42.1762 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -162.9369 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -41.1883 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 73.7234 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -39.3198 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 82.4288 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -162.6594 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.766 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7659 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 79.427 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -164.3288 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -41.5512 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.3537 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8906 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 138.6682 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 162.6591 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -82.4291 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 39.3195 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 42.1759 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 157.0877 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -81.1637 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -73.7237 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 41.188 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 162.9366 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0002 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -121.6589 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.9725 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -122.9721 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3687 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0002 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 121.6594 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0002 -DE/DX = 0.0 ! ! 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-0.00005216,-0.00001618,0.00000978,0.00000930,0.00000275,-0.00002658,- 0.00007242,-0.00001337,0.00001388,-0.00000350,0.00001591,-0.00000597,0 .00002808,0.00001519,0.00003854,-0.00000732,-0.00000816,-0.00000143,-0 .00000477,-0.00000066,0.00000124,0.00000283,0.00000450,0.00003855,0.00 000734,-0.00000818,0.00000125,-0.00000284,0.00000452,-0.00000143,0.000 00478,-0.00000067|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 15:59:07 2017.