Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq 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 1.33127 -0.72755 0. C 2.51091 0.02432 -0.00001 C 0.02909 1.31559 -0.00001 C 0.09041 -0.08195 0.00001 H 1.37905 -1.81464 -0.00001 H 3.47616 -0.478 0. H -0.93625 1.81774 -0.00002 H -0.82723 -0.66672 0.00002 C 2.4496 1.42173 0.00001 H 2.97058 1.75374 -0.87364 H 2.97056 1.75372 0.87367 C 1.20863 2.0674 0. H 1.18151 2.68457 -0.87365 H 1.1815 2.68457 0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 estimate D2E/DX2 ! ! R2 R(1,4) 1.3988 estimate D2E/DX2 ! ! R3 R(1,5) 1.0881 estimate D2E/DX2 ! ! R4 R(2,6) 1.0881 estimate D2E/DX2 ! ! R5 R(2,9) 1.3988 estimate D2E/DX2 ! ! R6 R(3,4) 1.3989 estimate D2E/DX2 ! ! R7 R(3,7) 1.0881 estimate D2E/DX2 ! ! R8 R(3,12) 1.3988 estimate D2E/DX2 ! ! R9 R(4,8) 1.0881 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3989 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0001 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9956 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0044 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9951 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0002 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0047 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.9951 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.0001 estimate D2E/DX2 ! ! A9 A(7,3,12) 120.0048 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0045 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.9955 estimate D2E/DX2 ! ! A13 A(2,9,10) 106.7763 estimate D2E/DX2 ! ! A14 A(2,9,11) 106.7764 estimate D2E/DX2 ! ! A15 A(2,9,12) 119.9998 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7811 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.781 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.9999 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7765 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.7763 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7809 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7811 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9991 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0007 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0014 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0005 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.9998 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.999 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0007 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -121.4847 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 121.4819 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0014 estimate D2E/DX2 ! ! D12 D(6,2,9,10) 58.5169 estimate D2E/DX2 ! ! D13 D(6,2,9,11) -58.5165 estimate D2E/DX2 ! ! D14 D(6,2,9,12) -179.9998 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.9987 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -0.001 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -0.0011 estimate D2E/DX2 ! ! D18 D(12,3,4,8) 179.9992 estimate D2E/DX2 ! ! D19 D(4,3,12,9) 0.0004 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 121.4836 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -121.4829 estimate D2E/DX2 ! ! D22 D(7,3,12,9) -179.9994 estimate D2E/DX2 ! ! D23 D(7,3,12,13) -58.5161 estimate D2E/DX2 ! ! D24 D(7,3,12,14) 58.5173 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0008 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -121.4802 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 121.4817 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 121.4818 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0007 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0373 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -121.4802 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.0388 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0008 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331269 -0.727554 0.000000 2 6 0 2.510909 0.024317 -0.000008 3 6 0 0.029090 1.315589 -0.000005 4 6 0 0.090410 -0.081945 0.000007 5 1 0 1.379051 -1.814635 -0.000007 6 1 0 3.476161 -0.478002 0.000001 7 1 0 -0.936248 1.817743 -0.000021 8 1 0 -0.827230 -0.666724 0.000017 9 6 0 2.449600 1.421733 0.000006 10 1 0 2.970583 1.753736 -0.873636 11 1 0 2.970563 1.753719 0.873667 12 6 0 1.208632 2.067401 -0.000001 13 1 0 1.181511 2.684568 -0.873654 14 1 0 1.181498 2.684571 0.873649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398878 0.000000 3 C 2.422830 2.797643 0.000000 4 C 1.398764 2.422830 1.398879 0.000000 5 H 1.088131 2.159363 3.408914 2.159354 0.000000 6 H 2.159361 1.088134 3.885778 3.408837 2.486857 7 H 3.408837 3.885778 1.088134 2.159361 4.307526 8 H 2.159356 3.408916 2.159363 1.088131 2.487042 9 C 2.422829 1.398760 2.422836 2.797646 3.408835 10 H 3.099579 1.991336 3.099611 3.525390 4.003683 11 H 3.099564 1.991336 3.099600 3.525369 4.003669 12 C 2.797644 2.422833 1.398764 2.422831 3.885775 13 H 3.525376 3.099596 1.991341 3.099577 4.587495 14 H 3.525379 3.099607 1.991338 3.099570 4.587501 6 7 8 9 10 6 H 0.000000 7 H 4.973912 0.000000 8 H 4.307527 2.486858 0.000000 9 C 2.159357 3.408928 3.885778 0.000000 10 H 2.449389 4.003827 4.587514 1.070000 0.000000 11 H 2.449388 4.003823 4.587487 1.070000 1.747303 12 C 3.408924 2.159361 3.408838 1.398888 1.991506 13 H 4.003816 2.449392 4.003686 1.991503 2.016737 14 H 4.003824 2.449396 4.003674 1.991506 2.668386 11 12 13 14 11 H 0.000000 12 C 1.991505 0.000000 13 H 2.668392 1.070000 0.000000 14 H 2.016740 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272270 0.699421 0.000000 2 6 0 0.060785 1.398823 -0.000008 3 6 0 0.060872 -1.398821 -0.000005 4 6 0 1.272315 -0.699344 0.000007 5 1 0 2.214560 1.243588 -0.000007 6 1 0 0.060844 2.486957 0.000001 7 1 0 0.060999 -2.486955 -0.000021 8 1 0 2.214639 -1.243453 0.000017 9 6 0 -1.150558 0.699410 0.000006 10 1 0 -1.685555 1.008324 -0.873636 11 1 0 -1.685530 1.008314 0.873666 12 6 0 -1.150516 -0.699479 -0.000001 13 1 0 -1.685484 -1.008413 -0.873654 14 1 0 -1.685481 -1.008426 0.873649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4224612 5.3157647 2.7749954 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4376819819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.865725495418E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14570 -0.98011 -0.96651 -0.79790 -0.77766 Alpha occ. eigenvalues -- -0.64317 -0.61969 -0.57920 -0.54800 -0.50853 Alpha occ. eigenvalues -- -0.49709 -0.46710 -0.42889 -0.42116 -0.40891 Alpha occ. eigenvalues -- -0.30172 Alpha virt. eigenvalues -- 0.00930 0.07925 0.15828 0.16014 0.18755 Alpha virt. eigenvalues -- 0.19279 0.19928 0.20255 0.21821 0.21886 Alpha virt. eigenvalues -- 0.22580 0.23202 0.23503 0.24128 0.24596 Alpha virt. eigenvalues -- 0.25438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125512 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860471 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864799 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860471 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.279709 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849904 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279708 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.849905 0.000000 14 H 0.000000 0.849905 Mulliken charges: 1 1 C -0.169700 2 C -0.125512 3 C -0.125513 4 C -0.169699 5 H 0.139529 6 H 0.135201 7 H 0.135201 8 H 0.139529 9 C -0.279709 10 H 0.150096 11 H 0.150096 12 C -0.279708 13 H 0.150095 14 H 0.150095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030171 2 C 0.009688 3 C 0.009688 4 C -0.030171 9 C 0.020482 12 C 0.020483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9822 Y= 0.0000 Z= 0.0000 Tot= 0.9822 N-N= 1.354376819819D+02 E-N=-2.306149995217D+02 KE=-1.990452094587D+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 0.079247815 -0.001625425 -0.000000900 2 6 -0.045458112 -0.124091188 0.000001521 3 6 -0.075525790 -0.108443510 0.000000074 4 6 -0.046813895 0.063964241 -0.000000674 5 1 -0.000434955 0.000591822 0.000000211 6 1 0.000107621 -0.000075340 -0.000000914 7 1 -0.000123030 0.000044929 0.000000460 8 1 0.000734698 -0.000016425 -0.000000184 9 6 0.095124678 0.003970208 0.000000645 10 1 0.027822636 0.012687735 -0.023902937 11 1 0.027822172 0.012686967 0.023903911 12 6 -0.051346639 0.080175300 -0.000001025 13 1 -0.005578657 0.030065327 -0.023903376 14 1 -0.005578541 0.030065361 0.023903190 ------------------------------------------------------------------- Cartesian Forces: Max 0.124091188 RMS 0.041303420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152245129 RMS 0.028800289 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02104 0.02104 0.02104 0.02104 0.02105 Eigenvalues --- 0.02105 0.02105 0.04383 0.04634 0.06584 Eigenvalues --- 0.06794 0.10943 0.10947 0.10987 0.13208 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22187 0.35029 0.35029 0.35029 Eigenvalues --- 0.35030 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.41652 0.41735 0.45806 0.45816 0.45817 Eigenvalues --- 0.45826 RFO step: Lambda=-1.10057640D-01 EMin= 2.10379749D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.05778825 RMS(Int)= 0.00074671 Iteration 2 RMS(Cart)= 0.00095356 RMS(Int)= 0.00024905 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00024905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64350 -0.03819 0.00000 -0.04760 -0.04782 2.59568 R2 2.64328 0.05543 0.00000 0.05756 0.05713 2.70042 R3 2.05627 -0.00061 0.00000 -0.00087 -0.00087 2.05540 R4 2.05628 0.00013 0.00000 0.00019 0.00019 2.05646 R5 2.64327 0.09883 0.00000 0.11785 0.11804 2.76132 R6 2.64350 -0.03819 0.00000 -0.04760 -0.04782 2.59568 R7 2.05628 0.00013 0.00000 0.00019 0.00019 2.05646 R8 2.64328 0.09883 0.00000 0.11785 0.11804 2.76132 R9 2.05627 -0.00061 0.00000 -0.00087 -0.00087 2.05540 R10 2.02201 0.03700 0.00000 0.05051 0.05051 2.07252 R11 2.02201 0.03700 0.00000 0.05051 0.05051 2.07252 R12 2.64352 0.15225 0.00000 0.18314 0.18357 2.82708 R13 2.02201 0.03700 0.00000 0.05051 0.05051 2.07252 R14 2.02201 0.03700 0.00000 0.05051 0.05051 2.07252 A1 2.09440 0.01992 0.00000 0.02113 0.02039 2.11479 A2 2.09432 -0.00954 0.00000 -0.00954 -0.00917 2.08515 A3 2.09447 -0.01038 0.00000 -0.01159 -0.01122 2.08325 A4 2.09431 -0.00563 0.00000 -0.01069 -0.01064 2.08367 A5 2.09440 0.01122 0.00000 0.02130 0.02118 2.11558 A6 2.09448 -0.00559 0.00000 -0.01061 -0.01055 2.08393 A7 2.09431 -0.00563 0.00000 -0.01069 -0.01063 2.08368 A8 2.09440 0.01122 0.00000 0.02130 0.02119 2.11558 A9 2.09448 -0.00559 0.00000 -0.01061 -0.01055 2.08393 A10 2.09439 0.01993 0.00000 0.02113 0.02039 2.11479 A11 2.09447 -0.01038 0.00000 -0.01159 -0.01122 2.08325 A12 2.09432 -0.00954 0.00000 -0.00954 -0.00917 2.08515 A13 1.86360 0.00725 0.00000 0.00705 0.00716 1.87076 A14 1.86360 0.00725 0.00000 0.00705 0.00716 1.87076 A15 2.09439 -0.03115 0.00000 -0.04243 -0.04157 2.05282 A16 1.91063 -0.01040 0.00000 -0.02609 -0.02634 1.88429 A17 1.86368 0.01345 0.00000 0.02623 0.02601 1.88969 A18 1.86368 0.01345 0.00000 0.02623 0.02601 1.88969 A19 2.09439 -0.03115 0.00000 -0.04243 -0.04157 2.05282 A20 1.86360 0.00725 0.00000 0.00705 0.00716 1.87076 A21 1.86360 0.00725 0.00000 0.00705 0.00716 1.87076 A22 1.86368 0.01345 0.00000 0.02623 0.02601 1.88969 A23 1.86368 0.01345 0.00000 0.02623 0.02601 1.88969 A24 1.91063 -0.01040 0.00000 -0.02609 -0.02634 1.88429 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.12031 -0.00244 0.00000 -0.01159 -0.01169 -2.13200 D10 2.12026 0.00244 0.00000 0.01159 0.01170 2.13196 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 1.02131 -0.00244 0.00000 -0.01159 -0.01170 1.00962 D13 -1.02131 0.00244 0.00000 0.01159 0.01169 -1.00961 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D19 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D20 2.12029 0.00244 0.00000 0.01159 0.01169 2.13198 D21 -2.12028 -0.00244 0.00000 -0.01159 -0.01170 -2.13197 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -1.02130 0.00244 0.00000 0.01159 0.01169 -1.00960 D24 1.02132 -0.00244 0.00000 -0.01159 -0.01170 1.00962 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.12023 0.00062 0.00000 -0.00214 -0.00200 -2.12223 D27 2.12026 -0.00062 0.00000 0.00214 0.00200 2.12226 D28 2.12026 -0.00062 0.00000 0.00214 0.00200 2.12226 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.04269 -0.00123 0.00000 0.00429 0.00400 -2.03868 D31 -2.12023 0.00062 0.00000 -0.00214 -0.00200 -2.12223 D32 2.04271 0.00123 0.00000 -0.00429 -0.00400 2.03871 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.152245 0.000450 NO RMS Force 0.028800 0.000300 NO Maximum Displacement 0.184043 0.001800 NO RMS Displacement 0.057680 0.001200 NO Predicted change in Energy=-5.359512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341304 -0.741020 0.000000 2 6 0 2.514416 -0.026520 -0.000007 3 6 0 -0.014551 1.289284 -0.000005 4 6 0 0.073625 -0.081455 0.000006 5 1 0 1.376872 -1.828107 -0.000007 6 1 0 3.463708 -0.558588 0.000001 7 1 0 -0.995090 1.761295 -0.000020 8 1 0 -0.837010 -0.676240 0.000016 9 6 0 2.511099 1.434703 0.000007 10 1 0 3.067975 1.760043 -0.887044 11 1 0 3.067954 1.760027 0.887076 12 6 0 1.183957 2.125206 -0.000001 13 1 0 1.130778 2.767942 -0.887063 14 1 0 1.130767 2.767946 0.887057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373573 0.000000 3 C 2.441409 2.850793 0.000000 4 C 1.428998 2.441410 1.373573 0.000000 5 H 1.087669 2.130662 3.413823 2.179276 0.000000 6 H 2.130229 1.088233 3.938644 3.423495 2.442655 7 H 3.423495 3.938644 1.088233 2.130230 4.302326 8 H 2.179277 3.413824 2.130662 1.087669 2.495610 9 C 2.470261 1.461227 2.529833 2.870542 3.454330 10 H 3.166000 2.070041 3.241978 3.625480 4.064663 11 H 3.165985 2.070041 3.241968 3.625460 4.064650 12 C 2.870541 2.529831 1.461228 2.470262 3.958017 13 H 3.625468 3.241966 2.070043 3.165996 4.687333 14 H 3.625470 3.241976 2.070041 3.165990 4.687339 6 7 8 9 10 6 H 0.000000 7 H 5.026205 0.000000 8 H 4.302326 2.442655 0.000000 9 C 2.209225 3.521366 3.958018 0.000000 10 H 2.513862 4.158763 4.687350 1.096730 0.000000 11 H 2.513861 4.158759 4.687325 1.096730 1.774120 12 C 3.521365 2.209226 3.454331 1.496027 2.114169 13 H 4.158755 2.513861 4.064663 2.114167 2.183711 14 H 4.158763 2.513866 4.064652 2.114169 2.813552 11 12 13 14 11 H 0.000000 12 C 2.114168 0.000000 13 H 2.813559 1.096729 0.000000 14 H 2.183712 1.096729 1.774119 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277111 0.714530 0.000000 2 6 0 0.101795 1.425398 -0.000007 3 6 0 0.101864 -1.425394 -0.000005 4 6 0 1.277146 -0.714469 0.000006 5 1 0 2.225048 1.247858 -0.000007 6 1 0 0.135619 2.513105 0.000001 7 1 0 0.135741 -2.513099 -0.000020 8 1 0 2.225108 -1.247752 0.000015 9 6 0 -1.192923 0.747985 0.000006 10 1 0 -1.738575 1.091819 -0.887044 11 1 0 -1.738551 1.091809 0.887076 12 6 0 -1.192887 -0.748042 -0.000002 13 1 0 -1.738512 -1.091891 -0.887063 14 1 0 -1.738510 -1.091902 0.887056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1417360 5.1121293 2.6486798 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.4909513290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.403442585377E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0020 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 0.043611517 0.003462734 -0.000000626 2 6 -0.034077370 -0.046866289 0.000001785 3 6 -0.018819879 -0.054803492 0.000000091 4 6 -0.022194433 0.037701371 -0.000000574 5 1 -0.002557905 -0.000249104 0.000000214 6 1 0.001053256 0.003833218 -0.000000809 7 1 0.002534620 0.003062544 0.000000458 8 1 0.001264288 -0.002237632 -0.000000171 9 6 0.025509553 0.001879847 -0.000000122 10 1 0.009353176 0.005378369 -0.006789751 11 1 0.009353085 0.005378092 0.006790126 12 6 -0.013102191 0.021968293 -0.000000583 13 1 -0.000963918 0.010746004 -0.006789982 14 1 -0.000963798 0.010746044 0.006789944 ------------------------------------------------------------------- Cartesian Forces: Max 0.054803492 RMS 0.017283813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038279853 RMS 0.009441793 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-02 DEPred=-5.36D-02 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0551D-01 Trust test= 8.63D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02104 0.02105 Eigenvalues --- 0.02105 0.02105 0.04493 0.04726 0.06567 Eigenvalues --- 0.06821 0.10698 0.10731 0.10805 0.12989 Eigenvalues --- 0.15922 0.16000 0.16000 0.16000 0.21871 Eigenvalues --- 0.22000 0.22092 0.35021 0.35029 0.35030 Eigenvalues --- 0.35030 0.37230 0.37230 0.37230 0.37619 Eigenvalues --- 0.41791 0.42220 0.44149 0.45816 0.45819 Eigenvalues --- 0.61429 RFO step: Lambda=-5.34206476D-03 EMin= 2.10381325D-02 Quartic linear search produced a step of 0.60045. Iteration 1 RMS(Cart)= 0.03434339 RMS(Int)= 0.00059503 Iteration 2 RMS(Cart)= 0.00064976 RMS(Int)= 0.00031935 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00031935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59568 -0.02607 -0.02871 -0.05073 -0.07973 2.51595 R2 2.70042 0.02061 0.03431 0.01368 0.04743 2.74784 R3 2.05540 0.00017 -0.00052 0.00153 0.00101 2.05640 R4 2.05646 -0.00096 0.00011 -0.00446 -0.00435 2.05211 R5 2.76132 0.03028 0.07088 0.00281 0.07393 2.83525 R6 2.59568 -0.02607 -0.02871 -0.05073 -0.07973 2.51595 R7 2.05646 -0.00096 0.00011 -0.00446 -0.00435 2.05211 R8 2.76132 0.03028 0.07088 0.00281 0.07393 2.83525 R9 2.05540 0.00017 -0.00052 0.00153 0.00100 2.05640 R10 2.07252 0.01184 0.03033 0.00480 0.03513 2.10765 R11 2.07252 0.01184 0.03033 0.00480 0.03513 2.10765 R12 2.82708 0.03828 0.11022 -0.02454 0.08625 2.91333 R13 2.07252 0.01184 0.03033 0.00480 0.03513 2.10765 R14 2.07252 0.01184 0.03033 0.00480 0.03513 2.10765 A1 2.11479 0.00423 0.01224 -0.01180 -0.00057 2.11422 A2 2.08515 0.00052 -0.00551 0.03042 0.02542 2.11057 A3 2.08325 -0.00475 -0.00674 -0.01862 -0.02485 2.05840 A4 2.08367 0.00057 -0.00639 0.02544 0.01916 2.10283 A5 2.11558 0.00680 0.01272 0.02596 0.03848 2.15406 A6 2.08393 -0.00737 -0.00633 -0.05141 -0.05764 2.02629 A7 2.08368 0.00057 -0.00639 0.02544 0.01916 2.10284 A8 2.11558 0.00680 0.01272 0.02597 0.03848 2.15406 A9 2.08393 -0.00737 -0.00633 -0.05141 -0.05764 2.02629 A10 2.11479 0.00423 0.01224 -0.01180 -0.00057 2.11422 A11 2.08325 -0.00475 -0.00674 -0.01862 -0.02486 2.05840 A12 2.08515 0.00052 -0.00551 0.03042 0.02542 2.11057 A13 1.87076 0.00373 0.00430 0.01819 0.02258 1.89334 A14 1.87076 0.00373 0.00430 0.01819 0.02258 1.89334 A15 2.05282 -0.01102 -0.02496 -0.01416 -0.03791 2.01490 A16 1.88429 -0.00422 -0.01582 -0.03013 -0.04614 1.83816 A17 1.88969 0.00395 0.01562 0.00267 0.01823 1.90792 A18 1.88969 0.00395 0.01562 0.00267 0.01824 1.90792 A19 2.05282 -0.01102 -0.02496 -0.01416 -0.03791 2.01490 A20 1.87076 0.00372 0.00430 0.01819 0.02258 1.89334 A21 1.87076 0.00373 0.00430 0.01819 0.02258 1.89334 A22 1.88969 0.00395 0.01562 0.00267 0.01824 1.90793 A23 1.88969 0.00395 0.01562 0.00266 0.01823 1.90792 A24 1.88429 -0.00422 -0.01582 -0.03013 -0.04613 1.83816 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.13200 -0.00061 -0.00702 -0.00847 -0.01550 -2.14750 D10 2.13196 0.00061 0.00702 0.00849 0.01552 2.14747 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 1.00962 -0.00061 -0.00702 -0.00849 -0.01552 0.99409 D13 -1.00961 0.00061 0.00702 0.00846 0.01549 -0.99412 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D15 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D16 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D17 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D18 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 2.13198 0.00061 0.00702 0.00847 0.01550 2.14749 D21 -2.13197 -0.00061 -0.00702 -0.00848 -0.01551 -2.14749 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -1.00960 0.00061 0.00702 0.00847 0.01550 -0.99410 D24 1.00962 -0.00061 -0.00702 -0.00848 -0.01552 0.99411 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.12223 -0.00037 -0.00120 -0.01638 -0.01750 -2.13974 D27 2.12226 0.00037 0.00120 0.01637 0.01749 2.13975 D28 2.12226 0.00037 0.00120 0.01638 0.01750 2.13976 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.03868 0.00075 0.00240 0.03275 0.03500 -2.00368 D31 -2.12223 -0.00037 -0.00120 -0.01638 -0.01750 -2.13973 D32 2.03871 -0.00075 -0.00240 -0.03276 -0.03500 2.00371 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.038280 0.000450 NO RMS Force 0.009442 0.000300 NO Maximum Displacement 0.113687 0.001800 NO RMS Displacement 0.034267 0.001200 NO Predicted change in Energy=-6.688300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348971 -0.753474 0.000002 2 6 0 2.485656 -0.060276 0.000002 3 6 0 -0.025687 1.246360 -0.000003 4 6 0 0.059027 -0.082324 0.000001 5 1 0 1.357514 -1.841641 -0.000005 6 1 0 3.443227 -0.572429 -0.000002 7 1 0 -0.994669 1.736580 -0.000011 8 1 0 -0.836982 -0.699858 0.000005 9 6 0 2.539121 1.439121 0.000007 10 1 0 3.128133 1.771883 -0.886713 11 1 0 3.128115 1.771873 0.886744 12 6 0 1.171492 2.150689 -0.000002 13 1 0 1.105946 2.824003 -0.886734 14 1 0 1.105939 2.824009 0.886724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331382 0.000000 3 C 2.426730 2.830926 0.000000 4 C 1.454096 2.426730 1.331382 0.000000 5 H 1.088201 2.108545 3.383636 2.186610 0.000000 6 H 2.102067 1.085929 3.916805 3.419505 2.441536 7 H 3.419505 3.916804 1.085929 2.102068 4.282106 8 H 2.186610 3.383636 2.108545 1.088200 2.473758 9 C 2.494780 1.500350 2.572041 2.909581 3.487060 10 H 3.213893 2.134443 3.317983 3.693746 4.120546 11 H 3.213883 2.134440 3.317974 3.693733 4.120538 12 C 2.909581 2.572041 1.500350 2.494780 3.996661 13 H 3.693738 3.317977 2.134442 3.213888 4.755818 14 H 3.693741 3.317980 2.134442 3.213888 4.755824 6 7 8 9 10 6 H 0.000000 7 H 5.002644 0.000000 8 H 4.282106 2.441536 0.000000 9 C 2.205389 3.546287 3.996661 0.000000 10 H 2.526131 4.217225 4.755829 1.115321 0.000000 11 H 2.526137 4.217218 4.755813 1.115321 1.773457 12 C 3.546287 2.205389 3.487060 1.541667 2.181328 13 H 4.217218 2.526133 4.120543 2.181330 2.279517 14 H 4.217225 2.526134 4.120540 2.181327 2.888134 11 12 13 14 11 H 0.000000 12 C 2.181328 0.000000 13 H 2.888143 1.115321 0.000000 14 H 2.279514 1.115321 1.773458 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276938 0.727049 0.000000 2 6 0 0.137349 1.415463 0.000001 3 6 0 0.137351 -1.415463 -0.000005 4 6 0 1.276939 -0.727048 0.000000 5 1 0 2.238319 1.236880 -0.000006 6 1 0 0.149711 2.501322 -0.000004 7 1 0 0.149712 -2.501322 -0.000012 8 1 0 2.238320 -1.236878 0.000004 9 6 0 -1.217458 0.770833 0.000006 10 1 0 -1.784518 1.139763 -0.886714 11 1 0 -1.784501 1.139751 0.886743 12 6 0 -1.217457 -0.770834 -0.000004 13 1 0 -1.784507 -1.139754 -0.886735 14 1 0 -1.784509 -1.139763 0.886723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0979848 4.9918015 2.6045715 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7894042680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.323731650431E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006389469 -0.010364104 -0.000000289 2 6 0.010393886 0.007640283 -0.000000243 3 6 0.000291595 0.012896850 -0.000000192 4 6 -0.004820144 -0.011180772 0.000000211 5 1 -0.002326079 -0.000992451 0.000000192 6 1 0.003420634 0.001777488 0.000000097 7 1 -0.000507684 0.003821327 0.000000165 8 1 0.000522259 -0.002474467 -0.000000112 9 6 0.003434854 0.000462578 0.000000136 10 1 -0.001439234 -0.000733246 0.001800703 11 1 -0.001439120 -0.000733012 -0.001800705 12 6 -0.001592832 0.003078097 0.000000036 13 1 0.000225735 -0.001599358 0.001800685 14 1 0.000225599 -0.001599214 -0.001800686 ------------------------------------------------------------------- Cartesian Forces: Max 0.012896850 RMS 0.004138220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016123498 RMS 0.003098345 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.97D-03 DEPred=-6.69D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7815D-01 Trust test= 1.19D+00 RLast= 2.59D-01 DXMaxT set to 7.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02104 0.02104 Eigenvalues --- 0.02105 0.02105 0.04558 0.04758 0.06551 Eigenvalues --- 0.06674 0.10487 0.10527 0.10568 0.12827 Eigenvalues --- 0.14614 0.16000 0.16000 0.16001 0.21613 Eigenvalues --- 0.21968 0.22000 0.34984 0.35029 0.35030 Eigenvalues --- 0.35049 0.37230 0.37230 0.37230 0.37660 Eigenvalues --- 0.41732 0.42765 0.45711 0.45816 0.49633 Eigenvalues --- 0.52986 RFO step: Lambda=-1.26642032D-03 EMin= 2.10382464D-02 Quartic linear search produced a step of -0.11135. Iteration 1 RMS(Cart)= 0.01268377 RMS(Int)= 0.00009753 Iteration 2 RMS(Cart)= 0.00010150 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51595 0.01612 0.00888 0.02037 0.02927 2.54522 R2 2.74784 0.00536 -0.00528 0.01923 0.01399 2.76183 R3 2.05640 0.00097 -0.00011 0.00259 0.00248 2.05888 R4 2.05211 0.00218 0.00048 0.00495 0.00544 2.05754 R5 2.83525 -0.00055 -0.00823 0.01057 0.00231 2.83756 R6 2.51595 0.01612 0.00888 0.02037 0.02928 2.54522 R7 2.05211 0.00218 0.00048 0.00495 0.00544 2.05754 R8 2.83525 -0.00055 -0.00823 0.01056 0.00231 2.83756 R9 2.05640 0.00097 -0.00011 0.00259 0.00248 2.05888 R10 2.10765 -0.00241 -0.00391 -0.00007 -0.00398 2.10367 R11 2.10765 -0.00241 -0.00391 -0.00007 -0.00398 2.10367 R12 2.91333 0.00102 -0.00960 0.01579 0.00614 2.91947 R13 2.10765 -0.00241 -0.00391 -0.00007 -0.00398 2.10367 R14 2.10765 -0.00241 -0.00391 -0.00007 -0.00398 2.10367 A1 2.11422 -0.00202 0.00006 -0.00372 -0.00358 2.11064 A2 2.11057 0.00341 -0.00283 0.01857 0.01570 2.12627 A3 2.05840 -0.00139 0.00277 -0.01485 -0.01212 2.04627 A4 2.10283 0.00350 -0.00213 0.02135 0.01921 2.12205 A5 2.15406 -0.00048 -0.00428 0.00384 -0.00043 2.15363 A6 2.02629 -0.00302 0.00642 -0.02520 -0.01879 2.00750 A7 2.10284 0.00350 -0.00213 0.02135 0.01921 2.12205 A8 2.15406 -0.00048 -0.00428 0.00384 -0.00043 2.15363 A9 2.02629 -0.00302 0.00642 -0.02520 -0.01879 2.00750 A10 2.11422 -0.00202 0.00006 -0.00372 -0.00358 2.11064 A11 2.05840 -0.00139 0.00277 -0.01485 -0.01212 2.04627 A12 2.11057 0.00341 -0.00283 0.01858 0.01570 2.12627 A13 1.89334 -0.00076 -0.00251 0.00186 -0.00065 1.89269 A14 1.89334 -0.00076 -0.00251 0.00186 -0.00065 1.89269 A15 2.01490 0.00250 0.00422 -0.00012 0.00401 2.01891 A16 1.83816 0.00044 0.00514 -0.00576 -0.00062 1.83754 A17 1.90792 -0.00079 -0.00203 0.00080 -0.00124 1.90668 A18 1.90792 -0.00079 -0.00203 0.00080 -0.00124 1.90668 A19 2.01490 0.00250 0.00422 -0.00012 0.00401 2.01891 A20 1.89334 -0.00076 -0.00251 0.00186 -0.00065 1.89269 A21 1.89334 -0.00076 -0.00251 0.00186 -0.00065 1.89269 A22 1.90793 -0.00079 -0.00203 0.00080 -0.00124 1.90669 A23 1.90792 -0.00079 -0.00203 0.00080 -0.00124 1.90668 A24 1.83816 0.00044 0.00514 -0.00576 -0.00062 1.83754 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.14750 -0.00013 0.00173 -0.00242 -0.00070 -2.14820 D10 2.14747 0.00013 -0.00173 0.00242 0.00070 2.14817 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 0.99409 -0.00013 0.00173 -0.00242 -0.00070 0.99340 D13 -0.99412 0.00013 -0.00173 0.00242 0.00070 -0.99342 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.14749 0.00013 -0.00173 0.00242 0.00070 2.14818 D21 -2.14749 -0.00013 0.00173 -0.00242 -0.00070 -2.14819 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99410 0.00013 -0.00173 0.00242 0.00069 -0.99341 D24 0.99411 -0.00013 0.00173 -0.00243 -0.00070 0.99341 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.13974 -0.00017 0.00195 -0.00300 -0.00105 -2.14078 D27 2.13975 0.00017 -0.00195 0.00300 0.00105 2.14080 D28 2.13976 0.00017 -0.00195 0.00300 0.00105 2.14080 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.00368 0.00034 -0.00390 0.00600 0.00210 -2.00159 D31 -2.13973 -0.00017 0.00195 -0.00300 -0.00105 -2.14078 D32 2.00371 -0.00034 0.00390 -0.00600 -0.00210 2.00161 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.016123 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.055042 0.001800 NO RMS Displacement 0.012671 0.001200 NO Predicted change in Energy=-7.635236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346191 -0.766837 0.000000 2 6 0 2.493585 -0.061461 0.000002 3 6 0 -0.031208 1.252172 -0.000003 4 6 0 0.049679 -0.092270 0.000001 5 1 0 1.341535 -1.856341 -0.000003 6 1 0 3.465146 -0.552954 -0.000002 7 1 0 -0.991301 1.765707 -0.000008 8 1 0 -0.839850 -0.721381 0.000004 9 6 0 2.541077 1.439362 0.000008 10 1 0 3.128362 1.773137 -0.884828 11 1 0 3.128344 1.773128 0.884859 12 6 0 1.170566 2.152430 -0.000003 13 1 0 1.106842 2.824910 -0.884848 14 1 0 1.106835 2.824916 0.884838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346873 0.000000 3 C 2.444100 2.846087 0.000000 4 C 1.461500 2.444100 1.346873 0.000000 5 H 1.089514 2.132794 3.398129 2.186513 0.000000 6 H 2.129723 1.088806 3.934841 3.446396 2.491694 7 H 3.446396 3.934841 1.088805 2.129723 4.308290 8 H 2.186513 3.398129 2.132794 1.089514 2.458979 9 C 2.508997 1.501574 2.579087 2.924545 3.507215 10 H 3.226534 2.133451 3.322228 3.706879 4.141108 11 H 3.226525 2.133450 3.322219 3.706866 4.141100 12 C 2.924545 2.579087 1.501574 2.508997 4.012415 13 H 3.706871 3.322221 2.133451 3.226529 4.769921 14 H 3.706875 3.322226 2.133450 3.226529 4.769927 6 7 8 9 10 6 H 0.000000 7 H 5.023556 0.000000 8 H 4.308289 2.491695 0.000000 9 C 2.196185 3.547421 4.012415 0.000000 10 H 2.511382 4.213619 4.769931 1.113213 0.000000 11 H 2.511388 4.213611 4.769916 1.113213 1.769686 12 C 3.547422 2.196184 3.507215 1.544916 2.181683 13 H 4.213611 2.511385 4.141105 2.181684 2.278765 14 H 4.213619 2.511384 4.141103 2.181682 2.885226 11 12 13 14 11 H 0.000000 12 C 2.181683 0.000000 13 H 2.885234 1.113213 0.000000 14 H 2.278762 1.113213 1.769686 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287938 0.730749 -0.000001 2 6 0 0.132604 1.423043 0.000001 3 6 0 0.132601 -1.423043 -0.000004 4 6 0 1.287936 -0.730751 0.000000 5 1 0 2.256597 1.229488 -0.000004 6 1 0 0.120181 2.511778 -0.000002 7 1 0 0.120177 -2.511778 -0.000009 8 1 0 2.256595 -1.229491 0.000003 9 6 0 -1.220713 0.772459 0.000007 10 1 0 -1.787873 1.139389 -0.884829 11 1 0 -1.787857 1.139377 0.884858 12 6 0 -1.220714 -0.772457 -0.000003 13 1 0 -1.787866 -1.139376 -0.884849 14 1 0 -1.787868 -1.139385 0.884837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0592958 4.9420542 2.5805774 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4541051555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.318356849918E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005283284 0.003554456 0.000000007 2 6 -0.005973952 -0.001865370 -0.000000120 3 6 0.001901181 -0.005962711 0.000000024 4 6 -0.000121513 0.006366550 -0.000000043 5 1 -0.000349281 0.001188332 0.000000035 6 1 -0.000205553 0.000490166 0.000000055 7 1 0.000519328 0.000112978 0.000000097 8 1 0.001173588 0.000395994 -0.000000073 9 6 -0.000103602 -0.000631970 0.000000074 10 1 -0.001049462 -0.000470831 0.000926339 11 1 -0.001049417 -0.000470780 -0.000926404 12 6 -0.000458164 -0.000447662 0.000000057 13 1 0.000216816 -0.001129621 0.000926336 14 1 0.000216747 -0.001129529 -0.000926385 ------------------------------------------------------------------- Cartesian Forces: Max 0.006366550 RMS 0.002027250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007316898 RMS 0.001430037 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.37D-04 DEPred=-7.64D-04 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 1.3087D+00 1.9919D-01 Trust test= 7.04D-01 RLast= 6.64D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02104 0.02104 Eigenvalues --- 0.02105 0.02105 0.04544 0.04743 0.06548 Eigenvalues --- 0.06690 0.10518 0.10550 0.10617 0.12856 Eigenvalues --- 0.13003 0.16000 0.16000 0.16004 0.21659 Eigenvalues --- 0.21971 0.22000 0.34937 0.35029 0.35030 Eigenvalues --- 0.35158 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.41764 0.43060 0.45629 0.45816 0.50673 Eigenvalues --- 0.78681 RFO step: Lambda=-1.03443380D-04 EMin= 2.10382149D-02 Quartic linear search produced a step of -0.22411. Iteration 1 RMS(Cart)= 0.00319212 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54522 -0.00732 -0.00656 -0.00266 -0.00922 2.53600 R2 2.76183 -0.00123 -0.00314 0.00178 -0.00135 2.76048 R3 2.05888 -0.00119 -0.00056 -0.00186 -0.00241 2.05647 R4 2.05754 -0.00040 -0.00122 0.00083 -0.00039 2.05715 R5 2.83756 -0.00280 -0.00052 -0.00341 -0.00393 2.83363 R6 2.54522 -0.00732 -0.00656 -0.00266 -0.00922 2.53600 R7 2.05754 -0.00040 -0.00122 0.00083 -0.00039 2.05715 R8 2.83756 -0.00280 -0.00052 -0.00341 -0.00393 2.83363 R9 2.05888 -0.00119 -0.00056 -0.00186 -0.00241 2.05647 R10 2.10367 -0.00143 0.00089 -0.00392 -0.00302 2.10064 R11 2.10367 -0.00143 0.00089 -0.00392 -0.00302 2.10064 R12 2.91947 -0.00266 -0.00138 -0.00109 -0.00247 2.91700 R13 2.10367 -0.00143 0.00089 -0.00392 -0.00302 2.10064 R14 2.10367 -0.00143 0.00089 -0.00392 -0.00302 2.10064 A1 2.11064 0.00049 0.00080 0.00027 0.00107 2.11170 A2 2.12627 0.00012 -0.00352 0.00511 0.00159 2.12786 A3 2.04627 -0.00061 0.00272 -0.00537 -0.00265 2.04362 A4 2.12205 0.00045 -0.00431 0.00691 0.00260 2.12465 A5 2.15363 -0.00020 0.00010 -0.00110 -0.00100 2.15263 A6 2.00750 -0.00025 0.00421 -0.00581 -0.00160 2.00591 A7 2.12205 0.00045 -0.00431 0.00691 0.00260 2.12465 A8 2.15363 -0.00020 0.00010 -0.00110 -0.00100 2.15263 A9 2.00750 -0.00025 0.00421 -0.00581 -0.00160 2.00591 A10 2.11064 0.00049 0.00080 0.00027 0.00107 2.11170 A11 2.04627 -0.00061 0.00272 -0.00537 -0.00265 2.04362 A12 2.12627 0.00012 -0.00352 0.00511 0.00159 2.12786 A13 1.89269 0.00014 0.00015 -0.00039 -0.00025 1.89244 A14 1.89269 0.00014 0.00015 -0.00039 -0.00025 1.89244 A15 2.01891 -0.00029 -0.00090 0.00083 -0.00006 2.01885 A16 1.83754 0.00019 0.00014 0.00213 0.00227 1.83981 A17 1.90668 -0.00006 0.00028 -0.00101 -0.00073 1.90595 A18 1.90668 -0.00006 0.00028 -0.00101 -0.00073 1.90595 A19 2.01891 -0.00029 -0.00090 0.00083 -0.00006 2.01885 A20 1.89269 0.00014 0.00015 -0.00039 -0.00025 1.89244 A21 1.89269 0.00014 0.00015 -0.00039 -0.00025 1.89244 A22 1.90669 -0.00006 0.00028 -0.00101 -0.00073 1.90596 A23 1.90668 -0.00006 0.00028 -0.00101 -0.00073 1.90595 A24 1.83754 0.00019 0.00014 0.00213 0.00227 1.83981 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.14820 0.00018 0.00016 0.00105 0.00120 -2.14699 D10 2.14817 -0.00018 -0.00016 -0.00105 -0.00120 2.14697 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 0.99340 0.00018 0.00016 0.00105 0.00120 0.99460 D13 -0.99342 -0.00018 -0.00016 -0.00104 -0.00120 -0.99462 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.14818 -0.00018 -0.00016 -0.00105 -0.00120 2.14698 D21 -2.14819 0.00018 0.00016 0.00104 0.00120 -2.14699 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99341 -0.00018 -0.00016 -0.00105 -0.00120 -0.99461 D24 0.99341 0.00018 0.00016 0.00104 0.00120 0.99461 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.14078 0.00008 0.00023 0.00072 0.00095 -2.13983 D27 2.14080 -0.00008 -0.00024 -0.00072 -0.00095 2.13985 D28 2.14080 -0.00008 -0.00023 -0.00072 -0.00095 2.13985 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.00159 -0.00016 -0.00047 -0.00144 -0.00191 -2.00350 D31 -2.14078 0.00008 0.00023 0.00072 0.00095 -2.13983 D32 2.00161 0.00016 0.00047 0.00144 0.00191 2.00352 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.010338 0.001800 NO RMS Displacement 0.003192 0.001200 NO Predicted change in Energy=-9.981591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347961 -0.762659 0.000000 2 6 0 2.491946 -0.061059 0.000002 3 6 0 -0.029938 1.251061 -0.000003 4 6 0 0.052084 -0.088423 0.000000 5 1 0 1.340422 -1.850870 -0.000003 6 1 0 3.464075 -0.550968 -0.000001 7 1 0 -0.989059 1.765970 -0.000007 8 1 0 -0.834731 -0.719152 0.000003 9 6 0 2.539467 1.437681 0.000008 10 1 0 3.124904 1.770710 -0.884321 11 1 0 3.124887 1.770701 0.884351 12 6 0 1.170115 2.150146 -0.000002 13 1 0 1.106839 2.820685 -0.884342 14 1 0 1.106832 2.820693 0.884331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341993 0.000000 3 C 2.440015 2.842808 0.000000 4 C 1.460784 2.440015 1.341993 0.000000 5 H 1.088237 2.128246 3.391145 2.183125 0.000000 6 H 2.126676 1.088598 3.931340 3.443200 2.489910 7 H 3.443200 3.931340 1.088598 2.126676 4.302095 8 H 2.183125 3.391145 2.128246 1.088237 2.451953 9 C 2.502236 1.499494 2.576173 2.918230 3.500326 10 H 3.218308 2.130268 3.317391 3.698732 4.133066 11 H 3.218301 2.130266 3.317383 3.698721 4.133059 12 C 2.918230 2.576173 1.499494 2.502236 4.004640 13 H 3.698724 3.317384 2.130267 3.218304 4.760257 14 H 3.698729 3.317390 2.130267 3.218305 4.760264 6 7 8 9 10 6 H 0.000000 7 H 5.019821 0.000000 8 H 4.302094 2.489910 0.000000 9 C 2.193086 3.543765 4.004640 0.000000 10 H 2.507438 4.207937 4.760268 1.111612 0.000000 11 H 2.507444 4.207929 4.760254 1.111613 1.768672 12 C 3.543765 2.193086 3.500326 1.543609 2.178806 13 H 4.207929 2.507441 4.133063 2.178806 2.274871 14 H 4.207937 2.507440 4.133062 2.178805 2.881529 11 12 13 14 11 H 0.000000 12 C 2.178805 0.000000 13 H 2.881537 1.111612 0.000000 14 H 2.274869 1.111613 1.768672 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283843 0.730392 -0.000001 2 6 0 0.133432 1.421404 0.000001 3 6 0 0.133431 -1.421404 -0.000004 4 6 0 1.283843 -0.730392 0.000000 5 1 0 2.252686 1.225976 -0.000004 6 1 0 0.119341 2.509911 -0.000002 7 1 0 0.119340 -2.509911 -0.000008 8 1 0 2.252686 -1.225977 0.000002 9 6 0 -1.218050 0.771805 0.000007 10 1 0 -1.783696 1.137441 -0.884322 11 1 0 -1.783680 1.137429 0.884350 12 6 0 -1.218050 -0.771805 -0.000003 13 1 0 -1.783687 -1.137430 -0.884342 14 1 0 -1.783690 -1.137440 0.884330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0697736 4.9664619 2.5898580 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6004739016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq 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=893460. 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) = 0.317198559400E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001294889 -0.000020826 -0.000000023 2 6 -0.000962832 -0.000168374 -0.000000034 3 6 0.000414765 -0.000885079 0.000000001 4 6 -0.000760249 0.001048414 -0.000000035 5 1 -0.000313046 0.000175382 0.000000027 6 1 0.000143369 0.000192494 0.000000031 7 1 0.000075323 0.000227881 0.000000077 8 1 0.000323288 -0.000155699 -0.000000043 9 6 0.000213304 0.000248354 0.000000064 10 1 -0.000413232 -0.000096242 0.000286191 11 1 -0.000413212 -0.000096246 -0.000286247 12 6 0.000080922 0.000317157 0.000000057 13 1 0.000158369 -0.000393638 0.000286178 14 1 0.000158342 -0.000393578 -0.000286245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294889 RMS 0.000405318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834921 RMS 0.000236222 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-04 DEPred=-9.98D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.3087D+00 5.4887D-02 Trust test= 1.16D+00 RLast= 1.83D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02104 0.02104 Eigenvalues --- 0.02105 0.02105 0.04549 0.04748 0.06551 Eigenvalues --- 0.06611 0.10512 0.10512 0.10544 0.11707 Eigenvalues --- 0.12852 0.15986 0.16000 0.16000 0.21725 Eigenvalues --- 0.21975 0.22000 0.34489 0.35029 0.35030 Eigenvalues --- 0.35126 0.36022 0.37230 0.37230 0.37230 Eigenvalues --- 0.41760 0.42968 0.45816 0.46077 0.49508 Eigenvalues --- 0.73790 RFO step: Lambda=-9.33918090D-06 EMin= 2.10382132D-02 Quartic linear search produced a step of 0.17819. Iteration 1 RMS(Cart)= 0.00142499 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53600 -0.00075 -0.00164 0.00008 -0.00156 2.53444 R2 2.76048 0.00033 -0.00024 0.00175 0.00151 2.76199 R3 2.05647 -0.00017 -0.00043 -0.00021 -0.00064 2.05583 R4 2.05715 0.00004 -0.00007 0.00038 0.00031 2.05746 R5 2.83363 -0.00033 -0.00070 0.00040 -0.00030 2.83333 R6 2.53600 -0.00075 -0.00164 0.00008 -0.00156 2.53444 R7 2.05715 0.00004 -0.00007 0.00038 0.00031 2.05746 R8 2.83363 -0.00033 -0.00070 0.00040 -0.00030 2.83333 R9 2.05647 -0.00017 -0.00043 -0.00021 -0.00064 2.05583 R10 2.10064 -0.00047 -0.00054 -0.00097 -0.00151 2.09913 R11 2.10064 -0.00047 -0.00054 -0.00097 -0.00151 2.09914 R12 2.91700 -0.00083 -0.00044 -0.00057 -0.00101 2.91599 R13 2.10064 -0.00047 -0.00054 -0.00097 -0.00151 2.09913 R14 2.10064 -0.00047 -0.00054 -0.00097 -0.00151 2.09914 A1 2.11170 -0.00009 0.00019 -0.00045 -0.00026 2.11145 A2 2.12786 0.00037 0.00028 0.00269 0.00297 2.13083 A3 2.04362 -0.00028 -0.00047 -0.00224 -0.00271 2.04091 A4 2.12465 0.00023 0.00046 0.00170 0.00216 2.12681 A5 2.15263 0.00003 -0.00018 0.00042 0.00024 2.15287 A6 2.00591 -0.00026 -0.00028 -0.00212 -0.00240 2.00350 A7 2.12465 0.00023 0.00046 0.00170 0.00216 2.12681 A8 2.15263 0.00003 -0.00018 0.00042 0.00024 2.15287 A9 2.00591 -0.00026 -0.00028 -0.00212 -0.00240 2.00350 A10 2.11170 -0.00009 0.00019 -0.00045 -0.00026 2.11145 A11 2.04362 -0.00028 -0.00047 -0.00224 -0.00271 2.04091 A12 2.12786 0.00037 0.00028 0.00269 0.00297 2.13083 A13 1.89244 0.00005 -0.00004 0.00060 0.00056 1.89300 A14 1.89244 0.00005 -0.00004 0.00060 0.00056 1.89300 A15 2.01885 0.00006 -0.00001 0.00002 0.00001 2.01886 A16 1.83981 0.00011 0.00040 0.00103 0.00144 1.84125 A17 1.90595 -0.00013 -0.00013 -0.00107 -0.00120 1.90475 A18 1.90595 -0.00013 -0.00013 -0.00107 -0.00120 1.90475 A19 2.01885 0.00006 -0.00001 0.00002 0.00001 2.01886 A20 1.89244 0.00005 -0.00004 0.00060 0.00056 1.89300 A21 1.89244 0.00005 -0.00004 0.00060 0.00056 1.89300 A22 1.90596 -0.00013 -0.00013 -0.00107 -0.00120 1.90475 A23 1.90595 -0.00013 -0.00013 -0.00107 -0.00120 1.90475 A24 1.83981 0.00011 0.00040 0.00103 0.00144 1.84125 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.14699 0.00009 0.00021 0.00092 0.00113 -2.14586 D10 2.14697 -0.00009 -0.00021 -0.00092 -0.00113 2.14584 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 0.99460 0.00009 0.00021 0.00092 0.00113 0.99573 D13 -0.99462 -0.00009 -0.00021 -0.00092 -0.00113 -0.99575 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.14698 -0.00009 -0.00021 -0.00092 -0.00113 2.14585 D21 -2.14699 0.00009 0.00021 0.00091 0.00113 -2.14586 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99461 -0.00009 -0.00021 -0.00092 -0.00113 -0.99574 D24 0.99461 0.00009 0.00021 0.00091 0.00113 0.99574 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.13983 0.00000 0.00017 0.00003 0.00020 -2.13963 D27 2.13985 0.00000 -0.00017 -0.00003 -0.00020 2.13965 D28 2.13985 0.00000 -0.00017 -0.00003 -0.00020 2.13965 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.00350 0.00001 -0.00034 -0.00006 -0.00041 -2.00390 D31 -2.13983 0.00000 0.00017 0.00003 0.00020 -2.13963 D32 2.00352 -0.00001 0.00034 0.00007 0.00041 2.00392 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.004627 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-7.499885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348461 -0.762563 0.000000 2 6 0 2.491563 -0.061101 0.000002 3 6 0 -0.029753 1.250723 -0.000002 4 6 0 0.051876 -0.087958 0.000000 5 1 0 1.337973 -1.850410 -0.000003 6 1 0 3.465019 -0.548734 0.000000 7 1 0 -0.987773 1.768025 -0.000005 8 1 0 -0.832948 -0.720893 0.000001 9 6 0 2.539059 1.437480 0.000008 10 1 0 3.122985 1.770901 -0.884170 11 1 0 3.122968 1.770893 0.884200 12 6 0 1.170184 2.149697 -0.000002 13 1 0 1.108098 2.819223 -0.884191 14 1 0 1.108090 2.819232 0.884179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341167 0.000000 3 C 2.439835 2.842168 0.000000 4 C 1.461584 2.439835 1.341167 0.000000 5 H 1.087897 2.128942 3.389351 2.181807 0.000000 6 H 2.127332 1.088762 3.930837 3.444106 2.493729 7 H 3.444106 3.930837 1.088762 2.127332 4.301414 8 H 2.181807 3.389351 2.128942 1.087897 2.447183 9 C 2.501542 1.499334 2.575592 2.917712 3.500404 10 H 3.217006 2.129950 3.315433 3.697137 4.133027 11 H 3.216999 2.129949 3.315424 3.697126 4.133020 12 C 2.917712 2.575592 1.499334 2.501542 4.003625 13 H 3.697129 3.315425 2.129950 3.217001 4.758162 14 H 3.697135 3.315432 2.129949 3.217004 4.758170 6 7 8 9 10 6 H 0.000000 7 H 5.019435 0.000000 8 H 4.301414 2.493729 0.000000 9 C 2.191449 3.542288 4.003625 0.000000 10 H 2.505884 4.204769 4.758172 1.110814 0.000000 11 H 2.505889 4.204761 4.758159 1.110814 1.768370 12 C 3.542288 2.191449 3.500404 1.543073 2.176849 13 H 4.204761 2.505888 4.133023 2.176849 2.271288 14 H 4.204769 2.505885 4.133024 2.176848 2.878516 11 12 13 14 11 H 0.000000 12 C 2.176849 0.000000 13 H 2.878524 1.110814 0.000000 14 H 2.271287 1.110814 1.768370 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283467 0.730792 -0.000001 2 6 0 0.133586 1.421084 0.000001 3 6 0 0.133586 -1.421084 -0.000003 4 6 0 1.283467 -0.730792 -0.000001 5 1 0 2.253348 1.223592 -0.000004 6 1 0 0.116864 2.509718 -0.000001 7 1 0 0.116864 -2.509718 -0.000006 8 1 0 2.253348 -1.223592 0.000000 9 6 0 -1.217744 0.771536 0.000007 10 1 0 -1.783040 1.135650 -0.884171 11 1 0 -1.783025 1.135638 0.884199 12 6 0 -1.217744 -0.771536 -0.000003 13 1 0 -1.783030 -1.135639 -0.884191 14 1 0 -1.783035 -1.135649 0.884178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722658 4.9687011 2.5910886 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6243134065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq 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=893460. 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) = 0.317116637767E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190036 -0.000181788 -0.000000020 2 6 0.000013639 0.000087095 -0.000000016 3 6 0.000063507 0.000061153 0.000000003 4 6 -0.000257941 0.000051291 -0.000000027 5 1 -0.000062141 0.000007656 0.000000010 6 1 0.000017906 -0.000000390 0.000000024 7 1 -0.000010599 0.000014437 0.000000045 8 1 0.000041936 -0.000046491 -0.000000019 9 6 0.000046940 0.000126782 0.000000044 10 1 -0.000057656 -0.000043361 0.000002204 11 1 -0.000057646 -0.000043380 -0.000002236 12 6 0.000076877 0.000111184 0.000000056 13 1 -0.000002426 -0.000072116 0.000002186 14 1 -0.000002431 -0.000072075 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257941 RMS 0.000072331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180732 RMS 0.000036168 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.19D-06 DEPred=-7.50D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-03 DXNew= 1.3087D+00 2.9060D-02 Trust test= 1.09D+00 RLast= 9.69D-03 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02104 0.02104 0.02104 0.02104 0.02104 Eigenvalues --- 0.02105 0.02105 0.04552 0.04751 0.06336 Eigenvalues --- 0.06556 0.10486 0.10507 0.10540 0.11187 Eigenvalues --- 0.12851 0.15927 0.16000 0.16000 0.21865 Eigenvalues --- 0.21978 0.22000 0.34078 0.35029 0.35030 Eigenvalues --- 0.35115 0.35768 0.37230 0.37230 0.37230 Eigenvalues --- 0.41759 0.42484 0.45816 0.46657 0.48844 Eigenvalues --- 0.74522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.89497018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11358 -0.11358 Iteration 1 RMS(Cart)= 0.00023206 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 0.00008 -0.00018 0.00018 0.00001 2.53444 R2 2.76199 0.00018 0.00017 0.00036 0.00053 2.76253 R3 2.05583 -0.00001 -0.00007 0.00000 -0.00008 2.05575 R4 2.05746 0.00002 0.00004 0.00003 0.00006 2.05753 R5 2.83333 0.00000 -0.00003 0.00005 0.00002 2.83335 R6 2.53444 0.00008 -0.00018 0.00018 0.00001 2.53444 R7 2.05746 0.00002 0.00004 0.00003 0.00006 2.05753 R8 2.83333 0.00000 -0.00003 0.00005 0.00002 2.83335 R9 2.05583 -0.00001 -0.00007 0.00000 -0.00008 2.05575 R10 2.09913 -0.00005 -0.00017 -0.00003 -0.00020 2.09894 R11 2.09914 -0.00005 -0.00017 -0.00003 -0.00020 2.09894 R12 2.91599 -0.00008 -0.00012 -0.00002 -0.00013 2.91585 R13 2.09913 -0.00005 -0.00017 -0.00003 -0.00020 2.09894 R14 2.09914 -0.00005 -0.00017 -0.00003 -0.00020 2.09894 A1 2.11145 -0.00005 -0.00003 -0.00011 -0.00014 2.11131 A2 2.13083 0.00009 0.00034 0.00032 0.00065 2.13149 A3 2.04091 -0.00004 -0.00031 -0.00020 -0.00051 2.04039 A4 2.12681 0.00000 0.00025 -0.00013 0.00012 2.12693 A5 2.15287 0.00002 0.00003 0.00011 0.00013 2.15301 A6 2.00350 -0.00002 -0.00027 0.00002 -0.00025 2.00325 A7 2.12681 0.00000 0.00025 -0.00013 0.00012 2.12693 A8 2.15287 0.00002 0.00003 0.00011 0.00013 2.15301 A9 2.00350 -0.00002 -0.00027 0.00002 -0.00025 2.00325 A10 2.11145 -0.00005 -0.00003 -0.00011 -0.00014 2.11131 A11 2.04091 -0.00004 -0.00031 -0.00020 -0.00051 2.04039 A12 2.13083 0.00009 0.00034 0.00032 0.00065 2.13149 A13 1.89300 -0.00002 0.00006 -0.00023 -0.00017 1.89283 A14 1.89300 -0.00002 0.00006 -0.00023 -0.00017 1.89283 A15 2.01886 0.00003 0.00000 0.00001 0.00001 2.01887 A16 1.84125 0.00004 0.00016 0.00042 0.00058 1.84183 A17 1.90475 -0.00001 -0.00014 0.00004 -0.00010 1.90466 A18 1.90475 -0.00001 -0.00014 0.00004 -0.00010 1.90466 A19 2.01886 0.00003 0.00000 0.00001 0.00001 2.01887 A20 1.89300 -0.00002 0.00006 -0.00023 -0.00017 1.89283 A21 1.89300 -0.00002 0.00006 -0.00023 -0.00017 1.89283 A22 1.90475 -0.00001 -0.00014 0.00004 -0.00010 1.90466 A23 1.90475 -0.00001 -0.00014 0.00004 -0.00010 1.90466 A24 1.84125 0.00004 0.00016 0.00042 0.00058 1.84183 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.14586 0.00001 0.00013 0.00013 0.00026 -2.14561 D10 2.14584 -0.00001 -0.00013 -0.00013 -0.00025 2.14559 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 0.99573 0.00001 0.00013 0.00013 0.00026 0.99599 D13 -0.99575 -0.00001 -0.00013 -0.00013 -0.00025 -0.99601 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 2.14585 -0.00001 -0.00013 -0.00013 -0.00026 2.14559 D21 -2.14586 0.00001 0.00013 0.00013 0.00025 -2.14560 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99574 -0.00001 -0.00013 -0.00013 -0.00026 -0.99600 D24 0.99574 0.00001 0.00013 0.00013 0.00025 0.99599 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -2.13963 0.00002 0.00002 0.00027 0.00030 -2.13933 D27 2.13965 -0.00002 -0.00002 -0.00027 -0.00029 2.13935 D28 2.13965 -0.00002 -0.00002 -0.00027 -0.00030 2.13935 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.00390 -0.00003 -0.00005 -0.00054 -0.00059 -2.00449 D31 -2.13963 0.00002 0.00002 0.00027 0.00030 -2.13933 D32 2.00392 0.00003 0.00005 0.00054 0.00059 2.00451 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.346194D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4616 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3412 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4993 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1108 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5431 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1108 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1108 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.9771 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0876 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 116.9353 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.8571 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.3506 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.7923 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.8571 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.3506 -DE/DX = 0.0 ! ! A9 A(7,3,12) 114.7923 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.9771 -DE/DX = 0.0 ! ! A11 A(1,4,8) 116.9353 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0876 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.4609 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.4608 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.6723 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4956 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1344 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1343 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.6723 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4609 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4609 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1344 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.1343 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.4956 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.9999 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9999 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9998 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9997 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -122.9489 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 122.9477 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 57.0512 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -57.0523 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9995 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9998 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -0.0001 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) 179.9999 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.0003 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 122.948 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.9485 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9997 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -57.052 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 57.0515 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0006 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.5916 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.5927 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.5928 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.8151 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.5915 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.8163 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348461 -0.762563 0.000000 2 6 0 2.491563 -0.061101 0.000002 3 6 0 -0.029753 1.250723 -0.000002 4 6 0 0.051876 -0.087958 0.000000 5 1 0 1.337973 -1.850410 -0.000003 6 1 0 3.465019 -0.548734 0.000000 7 1 0 -0.987773 1.768025 -0.000005 8 1 0 -0.832948 -0.720893 0.000001 9 6 0 2.539059 1.437480 0.000008 10 1 0 3.122985 1.770901 -0.884170 11 1 0 3.122968 1.770893 0.884200 12 6 0 1.170184 2.149697 -0.000002 13 1 0 1.108098 2.819223 -0.884191 14 1 0 1.108090 2.819232 0.884179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341167 0.000000 3 C 2.439835 2.842168 0.000000 4 C 1.461584 2.439835 1.341167 0.000000 5 H 1.087897 2.128942 3.389351 2.181807 0.000000 6 H 2.127332 1.088762 3.930837 3.444106 2.493729 7 H 3.444106 3.930837 1.088762 2.127332 4.301414 8 H 2.181807 3.389351 2.128942 1.087897 2.447183 9 C 2.501542 1.499334 2.575592 2.917712 3.500404 10 H 3.217006 2.129950 3.315433 3.697137 4.133027 11 H 3.216999 2.129949 3.315424 3.697126 4.133020 12 C 2.917712 2.575592 1.499334 2.501542 4.003625 13 H 3.697129 3.315425 2.129950 3.217001 4.758162 14 H 3.697135 3.315432 2.129949 3.217004 4.758170 6 7 8 9 10 6 H 0.000000 7 H 5.019435 0.000000 8 H 4.301414 2.493729 0.000000 9 C 2.191449 3.542288 4.003625 0.000000 10 H 2.505884 4.204769 4.758172 1.110814 0.000000 11 H 2.505889 4.204761 4.758159 1.110814 1.768370 12 C 3.542288 2.191449 3.500404 1.543073 2.176849 13 H 4.204761 2.505888 4.133023 2.176849 2.271288 14 H 4.204769 2.505885 4.133024 2.176848 2.878516 11 12 13 14 11 H 0.000000 12 C 2.176849 0.000000 13 H 2.878524 1.110814 0.000000 14 H 2.271287 1.110814 1.768370 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283467 0.730792 -0.000001 2 6 0 0.133586 1.421084 0.000001 3 6 0 0.133586 -1.421084 -0.000003 4 6 0 1.283467 -0.730792 -0.000001 5 1 0 2.253348 1.223592 -0.000004 6 1 0 0.116864 2.509718 -0.000001 7 1 0 0.116864 -2.509718 -0.000006 8 1 0 2.253348 -1.223592 0.000000 9 6 0 -1.217744 0.771536 0.000007 10 1 0 -1.783040 1.135650 -0.884171 11 1 0 -1.783025 1.135638 0.884199 12 6 0 -1.217744 -0.771536 -0.000003 13 1 0 -1.783030 -1.135639 -0.884191 14 1 0 -1.783035 -1.135649 0.884178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722658 4.9687011 2.5910886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07142 -0.95378 -0.94934 -0.79842 -0.76039 Alpha occ. eigenvalues -- -0.63174 -0.58838 -0.57274 -0.53429 -0.51127 Alpha occ. eigenvalues -- -0.48451 -0.46059 -0.42805 -0.41701 -0.41377 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02192 0.08139 0.14675 0.15330 0.17130 Alpha virt. eigenvalues -- 0.18271 0.19653 0.21163 0.21650 0.21912 Alpha virt. eigenvalues -- 0.22155 0.22896 0.23277 0.23633 0.24187 Alpha virt. eigenvalues -- 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128756 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858960 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866951 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858960 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255908 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861639 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255907 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861640 0.000000 14 H 0.000000 0.861640 Mulliken charges: 1 1 C -0.166146 2 C -0.128756 3 C -0.128756 4 C -0.166146 5 H 0.141040 6 H 0.133049 7 H 0.133049 8 H 0.141040 9 C -0.255908 10 H 0.138360 11 H 0.138361 12 C -0.255907 13 H 0.138360 14 H 0.138360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025106 2 C 0.004293 3 C 0.004293 4 C -0.025106 9 C 0.020813 12 C 0.020813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8431 Y= 0.0000 Z= 0.0000 Tot= 0.8431 N-N= 1.326243134065D+02 E-N=-2.257175146288D+02 KE=-1.967240448193D+01 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RPM6|ZDO|C6H8|SJ1815|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.3484614933,-0.762562877,-0.0000002645|C,2.491563075 8,-0.0611014789,0.0000018049|C,-0.0297529208,1.2507230503,-0.000002490 1|C,0.0518758252,-0.087957672,-0.0000001208|H,1.337973292,-1.850409702 2,-0.0000033504|H,3.4650193995,-0.548734404,0.0000000789|H,-0.98777273 26,1.7680248054,-0.0000051892|H,-0.8329480272,-0.7208932817,0.00000103 94|C,2.5390594434,1.4374802816,0.0000076193|H,3.1229849288,1.770901106 3,-0.8841698893|H,3.1229676785,1.7708934534,0.8841996798|C,1.170183831 1,2.1496974938,-0.0000023457|H,1.1080975242,2.8192232758,-0.8841906079 |H,1.1080903589,2.8192319293,0.8841790158||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0317117|RMSD=3.934e-009|RMSF=7.233e-005|Dipole=0.1530903, 0.2942383,0.0000008|PG=C01 [X(C6H8)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:10:30 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: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3484614933,-0.762562877,-0.0000002645 C,0,2.4915630758,-0.0611014789,0.0000018049 C,0,-0.0297529208,1.2507230503,-0.0000024901 C,0,0.0518758252,-0.087957672,-0.0000001208 H,0,1.337973292,-1.8504097022,-0.0000033504 H,0,3.4650193995,-0.548734404,0.0000000789 H,0,-0.9877727326,1.7680248054,-0.0000051892 H,0,-0.8329480272,-0.7208932817,0.0000010394 C,0,2.5390594434,1.4374802816,0.0000076193 H,0,3.1229849288,1.7709011063,-0.8841698893 H,0,3.1229676785,1.7708934534,0.8841996798 C,0,1.1701838311,2.1496974938,-0.0000023457 H,0,1.1080975242,2.8192232758,-0.8841906079 H,0,1.1080903589,2.8192319293,0.8841790158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4616 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4993 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3412 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.4993 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1108 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1108 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5431 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1108 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1108 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.9771 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0876 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 116.9353 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.8571 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 123.3506 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 114.7923 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.8571 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 123.3506 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 114.7923 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.9771 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 116.9353 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.0876 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 108.4609 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 108.4608 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 115.6723 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.4956 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.1344 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.1343 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.6723 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.4609 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.4609 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.1344 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.1343 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.4956 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -179.9999 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -122.9489 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 122.9477 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,12) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,10) 57.0512 calculate D2E/DX2 analytically ! ! D13 D(6,2,9,11) -57.0523 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,12) 179.9995 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 179.9998 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,8) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,9) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 122.948 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -122.9485 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) 179.9997 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -57.052 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 57.0515 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,3) 0.0006 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,13) -122.5916 calculate D2E/DX2 analytically ! ! D27 D(2,9,12,14) 122.5927 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) 122.5928 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -114.8151 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) -122.5915 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 114.8163 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348461 -0.762563 0.000000 2 6 0 2.491563 -0.061101 0.000002 3 6 0 -0.029753 1.250723 -0.000002 4 6 0 0.051876 -0.087958 0.000000 5 1 0 1.337973 -1.850410 -0.000003 6 1 0 3.465019 -0.548734 0.000000 7 1 0 -0.987773 1.768025 -0.000005 8 1 0 -0.832948 -0.720893 0.000001 9 6 0 2.539059 1.437480 0.000008 10 1 0 3.122985 1.770901 -0.884170 11 1 0 3.122968 1.770893 0.884200 12 6 0 1.170184 2.149697 -0.000002 13 1 0 1.108098 2.819223 -0.884191 14 1 0 1.108090 2.819232 0.884179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341167 0.000000 3 C 2.439835 2.842168 0.000000 4 C 1.461584 2.439835 1.341167 0.000000 5 H 1.087897 2.128942 3.389351 2.181807 0.000000 6 H 2.127332 1.088762 3.930837 3.444106 2.493729 7 H 3.444106 3.930837 1.088762 2.127332 4.301414 8 H 2.181807 3.389351 2.128942 1.087897 2.447183 9 C 2.501542 1.499334 2.575592 2.917712 3.500404 10 H 3.217006 2.129950 3.315433 3.697137 4.133027 11 H 3.216999 2.129949 3.315424 3.697126 4.133020 12 C 2.917712 2.575592 1.499334 2.501542 4.003625 13 H 3.697129 3.315425 2.129950 3.217001 4.758162 14 H 3.697135 3.315432 2.129949 3.217004 4.758170 6 7 8 9 10 6 H 0.000000 7 H 5.019435 0.000000 8 H 4.301414 2.493729 0.000000 9 C 2.191449 3.542288 4.003625 0.000000 10 H 2.505884 4.204769 4.758172 1.110814 0.000000 11 H 2.505889 4.204761 4.758159 1.110814 1.768370 12 C 3.542288 2.191449 3.500404 1.543073 2.176849 13 H 4.204761 2.505888 4.133023 2.176849 2.271288 14 H 4.204769 2.505885 4.133024 2.176848 2.878516 11 12 13 14 11 H 0.000000 12 C 2.176849 0.000000 13 H 2.878524 1.110814 0.000000 14 H 2.271287 1.110814 1.768370 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283467 0.730792 -0.000001 2 6 0 0.133586 1.421084 0.000001 3 6 0 0.133586 -1.421084 -0.000003 4 6 0 1.283467 -0.730792 -0.000001 5 1 0 2.253348 1.223592 -0.000004 6 1 0 0.116864 2.509718 -0.000001 7 1 0 0.116864 -2.509718 -0.000006 8 1 0 2.253348 -1.223592 0.000000 9 6 0 -1.217744 0.771536 0.000007 10 1 0 -1.783040 1.135650 -0.884171 11 1 0 -1.783025 1.135638 0.884199 12 6 0 -1.217744 -0.771536 -0.000003 13 1 0 -1.783030 -1.135639 -0.884191 14 1 0 -1.783035 -1.135649 0.884178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722658 4.9687011 2.5910886 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6243134065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\Cyclohexadiene opt+freq 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=893460. 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) = 0.317116637766E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.00D-01 Max=3.30D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.19D-02 Max=2.59D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.37D-03 Max=4.97D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=6.95D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.39D-05 Max=4.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.26D-05 Max=6.35D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.61D-06 Max=8.16D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=2.12D-07 Max=1.16D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.38D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=1.32D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07142 -0.95378 -0.94934 -0.79842 -0.76039 Alpha occ. eigenvalues -- -0.63174 -0.58838 -0.57274 -0.53429 -0.51127 Alpha occ. eigenvalues -- -0.48451 -0.46059 -0.42805 -0.41701 -0.41377 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02192 0.08139 0.14675 0.15330 0.17130 Alpha virt. eigenvalues -- 0.18271 0.19653 0.21163 0.21650 0.21912 Alpha virt. eigenvalues -- 0.22155 0.22896 0.23277 0.23633 0.24187 Alpha virt. eigenvalues -- 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128756 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858960 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866951 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858960 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255908 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861639 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255907 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861640 0.000000 14 H 0.000000 0.861640 Mulliken charges: 1 1 C -0.166146 2 C -0.128756 3 C -0.128756 4 C -0.166146 5 H 0.141040 6 H 0.133049 7 H 0.133049 8 H 0.141040 9 C -0.255908 10 H 0.138360 11 H 0.138361 12 C -0.255907 13 H 0.138360 14 H 0.138360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025106 2 C 0.004293 3 C 0.004293 4 C -0.025106 9 C 0.020813 12 C 0.020813 APT charges: 1 1 C -0.191542 2 C -0.107831 3 C -0.107831 4 C -0.191542 5 H 0.161181 6 H 0.154055 7 H 0.154055 8 H 0.161181 9 C -0.298520 10 H 0.141326 11 H 0.141326 12 C -0.298520 13 H 0.141326 14 H 0.141326 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030360 2 C 0.046224 3 C 0.046224 4 C -0.030360 9 C -0.015867 12 C -0.015867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8431 Y= 0.0000 Z= 0.0000 Tot= 0.8431 N-N= 1.326243134065D+02 E-N=-2.257175146322D+02 KE=-1.967240448164D+01 Exact polarizability: 58.817 0.000 58.582 0.000 0.000 19.535 Approx polarizability: 46.068 0.000 39.313 0.000 0.000 13.162 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 --- -90.0824 -4.2632 -4.2179 -3.2260 -0.0019 0.0349 Low frequencies --- 0.4614 257.3135 424.5508 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0648267 1.8248419 7.5224019 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 -- -90.0795 257.3132 424.5508 Red. masses -- 1.6443 2.1009 1.9808 Frc consts -- 0.0079 0.0820 0.2104 IR Inten -- 0.0000 0.3588 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.18 2 6 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 3 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.11 4 6 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.18 5 1 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.58 6 1 0.00 0.00 0.17 0.00 0.00 0.49 0.00 0.00 -0.18 7 1 0.00 0.00 -0.17 0.00 0.00 0.49 0.00 0.00 0.18 8 1 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 9 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 10 1 0.23 -0.15 -0.35 0.22 -0.01 -0.20 -0.18 0.01 0.11 11 1 -0.23 0.15 -0.35 -0.22 0.01 -0.20 0.18 -0.01 0.11 12 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.01 13 1 -0.23 -0.15 0.35 0.22 0.01 -0.20 0.18 0.01 -0.11 14 1 0.23 0.15 0.35 -0.22 -0.01 -0.20 -0.18 -0.01 -0.11 4 5 6 A A A Frequencies -- 512.2411 555.4914 700.9153 Red. masses -- 5.5617 6.5990 1.0952 Frc consts -- 0.8598 1.1997 0.3170 IR Inten -- 0.4168 0.4361 119.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.19 0.00 -0.23 0.03 0.00 0.00 0.00 -0.03 2 6 0.15 0.05 0.00 0.01 0.39 0.00 0.00 0.00 -0.01 3 6 -0.15 0.05 0.00 0.01 -0.39 0.00 0.00 0.00 -0.01 4 6 -0.21 0.19 0.00 -0.23 -0.03 0.00 0.00 0.00 -0.03 5 1 0.26 0.06 0.00 -0.09 -0.22 0.00 0.00 0.00 0.30 6 1 -0.11 0.04 0.00 0.05 0.37 0.00 0.00 0.00 0.39 7 1 0.11 0.04 0.00 0.05 -0.37 0.00 0.00 0.00 0.39 8 1 -0.26 0.06 0.00 -0.09 0.22 0.00 0.00 0.00 0.30 9 6 0.22 -0.22 0.00 0.21 0.04 0.00 0.00 0.00 -0.06 10 1 0.27 -0.18 -0.02 0.13 -0.09 -0.01 -0.25 0.16 0.20 11 1 0.27 -0.18 0.02 0.13 -0.09 0.01 0.25 -0.16 0.20 12 6 -0.22 -0.22 0.00 0.21 -0.04 0.00 0.00 0.00 -0.06 13 1 -0.27 -0.18 0.02 0.13 0.09 -0.01 -0.25 -0.16 0.20 14 1 -0.27 -0.18 -0.02 0.13 0.09 0.01 0.25 0.16 0.20 7 8 9 A A A Frequencies -- 819.9016 822.0146 864.2363 Red. masses -- 1.2757 1.2374 5.7902 Frc consts -- 0.5053 0.4926 2.5481 IR Inten -- 12.2464 0.0000 2.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.06 -0.26 -0.16 0.00 2 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.28 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.28 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.06 0.26 -0.16 0.00 5 1 0.00 0.00 -0.52 0.00 0.00 0.15 -0.22 -0.16 0.00 6 1 0.00 0.00 -0.18 0.00 0.00 0.61 0.10 0.25 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 -0.61 -0.10 0.25 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.15 0.22 -0.16 0.00 9 6 0.00 0.00 -0.08 0.00 0.00 -0.07 0.18 -0.11 0.00 10 1 -0.14 0.23 0.14 -0.20 0.00 0.08 0.20 -0.16 -0.04 11 1 0.14 -0.23 0.14 0.20 0.00 0.08 0.20 -0.16 0.04 12 6 0.00 0.00 -0.08 0.00 0.00 0.07 -0.18 -0.11 0.00 13 1 -0.14 -0.23 0.14 0.20 0.00 -0.08 -0.20 -0.16 0.04 14 1 0.14 0.23 0.14 -0.20 0.00 -0.08 -0.20 -0.16 -0.04 10 11 12 A A A Frequencies -- 954.3551 957.7737 971.7361 Red. masses -- 1.3806 1.5279 3.6297 Frc consts -- 0.7409 0.8258 2.0194 IR Inten -- 0.3564 0.0000 7.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.07 0.01 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.11 0.12 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.11 -0.12 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.07 -0.01 0.00 5 1 0.00 0.00 -0.42 0.00 0.00 0.63 0.15 -0.12 0.00 6 1 0.00 0.00 0.52 0.00 0.00 -0.10 0.43 0.13 0.00 7 1 0.00 0.00 0.52 0.00 0.00 0.10 0.43 -0.13 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 -0.63 0.15 0.12 0.00 9 6 0.00 0.00 0.02 0.00 0.00 0.07 -0.20 0.22 0.00 10 1 -0.01 -0.14 -0.04 0.18 0.00 -0.06 -0.14 0.23 0.02 11 1 0.01 0.14 -0.04 -0.18 0.00 -0.06 -0.14 0.23 -0.02 12 6 0.00 0.00 0.02 0.00 0.00 -0.07 -0.20 -0.22 0.00 13 1 -0.01 0.14 -0.04 -0.18 0.00 0.06 -0.14 -0.23 0.02 14 1 0.01 -0.14 -0.04 0.18 0.00 0.06 -0.14 -0.23 -0.02 13 14 15 A A A Frequencies -- 1019.6764 1044.4017 1076.9315 Red. masses -- 2.0347 1.8470 2.3550 Frc consts -- 1.2465 1.1870 1.6092 IR Inten -- 0.0000 19.8369 2.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.06 0.02 0.00 0.12 0.17 0.00 2 6 0.00 0.00 -0.14 -0.07 -0.11 0.00 0.00 0.11 0.00 3 6 0.00 0.00 0.14 0.07 -0.11 0.00 0.00 -0.11 0.00 4 6 0.00 0.00 -0.06 0.06 0.02 0.00 0.12 -0.17 0.00 5 1 0.00 0.00 -0.15 -0.23 0.37 0.00 0.06 0.24 0.00 6 1 0.00 0.00 0.43 -0.11 -0.09 0.00 -0.58 0.09 0.00 7 1 0.00 0.00 -0.43 0.11 -0.09 0.00 -0.58 -0.09 0.00 8 1 0.00 0.00 0.15 0.23 0.37 0.00 0.06 -0.24 0.00 9 6 0.00 0.00 0.15 0.13 0.03 0.00 -0.05 -0.05 0.00 10 1 0.32 -0.05 -0.13 0.25 0.25 -0.01 -0.11 -0.08 0.02 11 1 -0.32 0.05 -0.13 0.25 0.25 0.01 -0.11 -0.08 -0.02 12 6 0.00 0.00 -0.15 -0.13 0.03 0.00 -0.05 0.05 0.00 13 1 -0.32 -0.05 0.13 -0.25 0.25 0.01 -0.11 0.08 0.02 14 1 0.32 0.05 0.13 -0.25 0.25 -0.01 -0.11 0.08 -0.02 16 17 18 A A A Frequencies -- 1149.3379 1156.0228 1179.8432 Red. masses -- 1.1092 1.0950 1.2071 Frc consts -- 0.8633 0.8622 0.9900 IR Inten -- 0.0005 0.0000 0.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.02 -0.04 -0.01 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 0.61 0.00 6 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.16 0.01 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.01 0.16 -0.01 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 -0.61 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.06 0.04 0.08 0.00 10 1 0.29 0.40 0.00 -0.17 -0.47 -0.03 0.05 0.03 -0.02 11 1 -0.29 -0.40 0.00 0.17 0.47 -0.03 0.05 0.03 0.02 12 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.04 -0.08 0.00 13 1 0.29 -0.40 0.00 0.17 -0.47 0.03 0.05 -0.03 -0.02 14 1 -0.29 0.40 0.00 -0.17 0.47 0.03 0.05 -0.03 0.02 19 20 21 A A A Frequencies -- 1209.2221 1217.7818 1249.9341 Red. masses -- 1.0188 1.0432 1.1265 Frc consts -- 0.8777 0.9115 1.0370 IR Inten -- 0.0583 10.9577 14.6785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 1 0.16 -0.34 0.00 0.01 -0.05 0.00 0.02 -0.03 0.00 6 1 -0.57 0.00 0.00 -0.29 -0.01 0.00 -0.05 -0.01 0.00 7 1 0.57 0.00 0.00 -0.29 0.01 0.00 0.05 -0.01 0.00 8 1 -0.16 -0.34 0.00 0.01 0.05 0.00 -0.02 -0.03 0.00 9 6 0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 0.04 0.00 10 1 0.03 0.13 0.03 0.32 0.31 -0.09 0.33 -0.17 -0.32 11 1 0.03 0.13 -0.03 0.32 0.31 0.09 0.33 -0.17 0.32 12 6 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 0.04 0.00 13 1 -0.03 0.13 -0.03 0.32 -0.31 -0.09 -0.33 -0.17 0.32 14 1 -0.03 0.13 0.03 0.32 -0.31 0.09 -0.33 -0.17 -0.32 22 23 24 A A A Frequencies -- 1266.3872 1308.5280 1317.2161 Red. masses -- 1.0843 2.6401 1.3019 Frc consts -- 1.0245 2.6634 1.3309 IR Inten -- 36.7486 12.9708 0.5981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.03 0.07 0.00 2 6 0.00 0.00 0.00 -0.04 -0.08 0.00 -0.08 -0.02 0.00 3 6 0.00 0.00 0.00 -0.04 0.08 0.00 0.08 -0.02 0.00 4 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.03 0.07 0.00 5 1 -0.02 0.02 0.00 0.12 -0.24 0.00 0.21 -0.42 0.00 6 1 -0.04 0.00 0.00 -0.47 -0.06 0.00 0.42 0.00 0.00 7 1 -0.04 0.00 0.00 -0.47 0.06 0.00 -0.42 0.00 0.00 8 1 -0.02 -0.02 0.00 0.12 0.24 0.00 -0.21 -0.42 0.00 9 6 0.05 -0.03 0.00 0.10 0.23 0.00 0.00 -0.04 0.00 10 1 -0.23 0.33 0.30 -0.18 -0.17 0.04 0.12 0.18 0.00 11 1 -0.23 0.33 -0.30 -0.18 -0.17 -0.04 0.12 0.18 0.00 12 6 0.05 0.03 0.00 0.10 -0.23 0.00 0.00 -0.04 0.00 13 1 -0.23 -0.33 0.30 -0.18 0.17 0.04 -0.12 0.18 0.00 14 1 -0.23 -0.33 -0.30 -0.18 0.17 -0.04 -0.12 0.18 0.00 25 26 27 A A A Frequencies -- 1362.6942 1384.6465 1765.0350 Red. masses -- 1.9116 2.4676 9.2612 Frc consts -- 2.0914 2.7874 16.9990 IR Inten -- 17.2191 1.1195 5.8499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.02 0.21 0.00 -0.31 0.31 0.00 2 6 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.39 -0.18 0.00 3 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.39 0.18 0.00 4 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.31 -0.31 0.00 5 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.04 0.00 6 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.18 0.00 7 1 -0.01 -0.03 0.00 0.52 -0.01 0.00 0.00 0.18 0.00 8 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.22 -0.04 0.00 9 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 10 1 -0.18 -0.40 -0.03 0.08 0.09 0.00 -0.09 -0.10 0.05 11 1 -0.18 -0.40 0.03 0.08 0.09 0.00 -0.09 -0.10 -0.05 12 6 -0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 13 1 0.18 -0.40 0.03 0.08 -0.09 0.00 -0.09 0.10 0.05 14 1 0.18 -0.40 -0.03 0.08 -0.09 0.00 -0.09 0.10 -0.05 28 29 30 A A A Frequencies -- 1785.5740 2651.1670 2673.9046 Red. masses -- 9.1285 1.0776 1.0888 Frc consts -- 17.1477 4.4626 4.5864 IR Inten -- 4.4497 0.0000 83.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.40 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 1 0.07 0.07 -0.05 0.27 -0.17 0.38 -0.27 0.17 -0.38 11 1 0.07 0.07 0.05 -0.27 0.17 0.38 0.27 -0.17 -0.38 12 6 -0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 13 1 -0.07 0.07 0.05 -0.27 -0.17 -0.38 -0.27 -0.17 -0.38 14 1 -0.07 0.07 -0.05 0.27 0.17 -0.38 0.27 0.17 -0.38 31 32 33 A A A Frequencies -- 2732.4442 2734.9572 2745.5551 Red. masses -- 1.0524 1.0455 1.0687 Frc consts -- 4.6293 4.6077 4.7466 IR Inten -- 8.4535 51.9007 95.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.32 -0.16 0.00 6 1 0.00 -0.09 0.00 0.00 0.10 0.00 -0.01 0.60 0.00 7 1 0.00 -0.09 0.00 0.00 -0.10 0.00 0.01 0.60 0.00 8 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.32 -0.16 0.00 9 6 0.03 -0.03 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 10 1 -0.25 0.16 -0.40 0.25 -0.15 0.40 -0.03 0.02 -0.05 11 1 -0.25 0.16 0.40 0.25 -0.15 -0.40 -0.03 0.02 0.05 12 6 -0.03 -0.03 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 13 1 0.25 0.16 0.40 0.25 0.15 0.40 0.03 0.02 0.05 14 1 0.25 0.16 -0.40 0.25 0.15 -0.40 0.03 0.02 -0.05 34 35 36 A A A Frequencies -- 2749.0518 2758.2575 2767.8603 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8099 4.8777 IR Inten -- 62.4133 75.7455 78.4340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 2 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 3 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 5 1 -0.28 -0.14 0.00 0.54 0.27 0.00 0.56 0.28 0.00 6 1 -0.02 0.63 0.00 -0.01 0.36 0.00 -0.01 0.31 0.00 7 1 -0.02 -0.63 0.00 0.01 0.36 0.00 -0.01 -0.31 0.00 8 1 -0.28 0.14 0.00 -0.54 0.27 0.00 0.56 -0.28 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.02 -0.04 -0.01 0.01 -0.02 -0.02 0.01 -0.04 11 1 -0.03 0.02 0.04 -0.01 0.01 0.02 -0.02 0.01 0.04 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.02 -0.04 0.01 0.01 0.02 -0.02 -0.01 -0.04 14 1 -0.03 -0.02 0.04 0.01 0.01 -0.02 -0.02 -0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.80573 363.22193 696.51851 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24343 0.23846 0.12435 Rotational constants (GHZ): 5.07227 4.96870 2.59109 1 imaginary frequencies ignored. Zero-point vibrational energy 299945.4 (Joules/Mol) 71.68868 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.22 610.83 737.00 799.23 1008.46 (Kelvin) 1179.65 1182.69 1243.44 1373.10 1378.02 1398.11 1467.09 1502.66 1549.46 1653.64 1663.26 1697.53 1739.80 1752.11 1798.37 1822.05 1882.68 1895.18 1960.61 1992.20 2539.49 2569.04 3814.43 3847.15 3931.37 3934.99 3950.24 3955.27 3968.51 3982.33 Zero-point correction= 0.114243 (Hartree/Particle) Thermal correction to Energy= 0.118938 Thermal correction to Enthalpy= 0.119882 Thermal correction to Gibbs Free Energy= 0.086351 Sum of electronic and zero-point Energies= 0.145955 Sum of electronic and thermal Energies= 0.150649 Sum of electronic and thermal Enthalpies= 0.151594 Sum of electronic and thermal Free Energies= 0.118063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.635 18.346 70.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.001 Vibrational 72.857 12.385 5.515 Vibration 1 0.667 1.750 1.680 Vibration 2 0.787 1.417 0.877 Vibration 3 0.867 1.223 0.628 Vibration 4 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.191131D-39 -39.718668 -91.455613 Total V=0 0.675203D+13 12.829434 29.540864 Vib (Bot) 0.632014D-52 -52.199273 -120.193268 Vib (Bot) 1 0.755839D+00 -0.121571 -0.279927 Vib (Bot) 2 0.412146D+00 -0.384949 -0.886378 Vib (Bot) 3 0.317349D+00 -0.498463 -1.147753 Vib (Bot) 4 0.281020D+00 -0.551263 -1.269329 Vib (V=0) 0.223269D+01 0.348829 0.803209 Vib (V=0) 1 0.140625D+01 0.148063 0.340928 Vib (V=0) 2 0.114797D+01 0.059930 0.137995 Vib (V=0) 3 0.109221D+01 0.038305 0.088201 Vib (V=0) 4 0.107356D+01 0.030827 0.070981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107400D+06 5.031005 11.584318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190034 -0.000181787 -0.000000020 2 6 0.000013639 0.000087095 -0.000000016 3 6 0.000063507 0.000061155 0.000000003 4 6 -0.000257940 0.000051289 -0.000000027 5 1 -0.000062141 0.000007656 0.000000010 6 1 0.000017906 -0.000000390 0.000000025 7 1 -0.000010600 0.000014437 0.000000045 8 1 0.000041936 -0.000046491 -0.000000019 9 6 0.000046940 0.000126782 0.000000044 10 1 -0.000057656 -0.000043360 0.000002204 11 1 -0.000057646 -0.000043380 -0.000002236 12 6 0.000076877 0.000111184 0.000000056 13 1 -0.000002426 -0.000072115 0.000002186 14 1 -0.000002431 -0.000072075 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257940 RMS 0.000072331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180730 RMS 0.000036168 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 --- -0.00050 0.00551 0.00971 0.01663 0.01936 Eigenvalues --- 0.02570 0.02696 0.03262 0.03433 0.03507 Eigenvalues --- 0.03515 0.07596 0.08269 0.08383 0.10009 Eigenvalues --- 0.10465 0.10734 0.10888 0.10994 0.14321 Eigenvalues --- 0.14529 0.16065 0.24832 0.25209 0.25227 Eigenvalues --- 0.25228 0.26437 0.27476 0.27805 0.28121 Eigenvalues --- 0.34525 0.37753 0.40380 0.42453 0.68379 Eigenvalues --- 0.73317 Eigenvalue 1 is -5.00D-04 should be greater than 0.000000 Eigenvector: D32 D29 D33 D30 D26 1 0.26708 0.26708 0.26708 0.26708 0.25860 D31 D28 D27 D25 D20 1 0.25860 0.25860 0.25860 0.25012 -0.18255 Angle between quadratic step and forces= 48.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027482 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53444 0.00008 0.00000 0.00001 0.00001 2.53445 R2 2.76199 0.00018 0.00000 0.00065 0.00065 2.76264 R3 2.05583 -0.00001 0.00000 -0.00012 -0.00012 2.05571 R4 2.05746 0.00002 0.00000 0.00008 0.00008 2.05755 R5 2.83333 0.00000 0.00000 0.00010 0.00010 2.83343 R6 2.53444 0.00008 0.00000 0.00001 0.00001 2.53445 R7 2.05746 0.00002 0.00000 0.00008 0.00008 2.05755 R8 2.83333 0.00000 0.00000 0.00010 0.00010 2.83343 R9 2.05583 -0.00001 0.00000 -0.00012 -0.00012 2.05571 R10 2.09913 -0.00005 0.00000 -0.00018 -0.00018 2.09895 R11 2.09914 -0.00005 0.00000 -0.00018 -0.00018 2.09895 R12 2.91599 -0.00008 0.00000 -0.00016 -0.00016 2.91582 R13 2.09913 -0.00005 0.00000 -0.00018 -0.00018 2.09895 R14 2.09914 -0.00005 0.00000 -0.00018 -0.00018 2.09895 A1 2.11145 -0.00005 0.00000 -0.00019 -0.00019 2.11125 A2 2.13083 0.00009 0.00000 0.00077 0.00077 2.13160 A3 2.04091 -0.00004 0.00000 -0.00058 -0.00058 2.04033 A4 2.12681 0.00000 0.00000 -0.00004 -0.00004 2.12677 A5 2.15287 0.00002 0.00000 0.00021 0.00021 2.15309 A6 2.00350 -0.00002 0.00000 -0.00018 -0.00018 2.00333 A7 2.12681 0.00000 0.00000 -0.00004 -0.00004 2.12677 A8 2.15287 0.00002 0.00000 0.00021 0.00021 2.15309 A9 2.00350 -0.00002 0.00000 -0.00018 -0.00018 2.00333 A10 2.11145 -0.00005 0.00000 -0.00019 -0.00019 2.11125 A11 2.04091 -0.00004 0.00000 -0.00058 -0.00058 2.04033 A12 2.13083 0.00009 0.00000 0.00077 0.00077 2.13160 A13 1.89300 -0.00002 0.00000 -0.00033 -0.00033 1.89267 A14 1.89300 -0.00002 0.00000 -0.00033 -0.00033 1.89267 A15 2.01886 0.00003 0.00000 -0.00002 -0.00002 2.01884 A16 1.84125 0.00004 0.00000 0.00095 0.00095 1.84219 A17 1.90475 -0.00001 0.00000 -0.00009 -0.00009 1.90467 A18 1.90475 -0.00001 0.00000 -0.00009 -0.00009 1.90467 A19 2.01886 0.00003 0.00000 -0.00002 -0.00002 2.01884 A20 1.89300 -0.00002 0.00000 -0.00033 -0.00033 1.89267 A21 1.89300 -0.00002 0.00000 -0.00033 -0.00033 1.89267 A22 1.90475 -0.00001 0.00000 -0.00009 -0.00009 1.90467 A23 1.90475 -0.00001 0.00000 -0.00009 -0.00009 1.90467 A24 1.84125 0.00004 0.00000 0.00095 0.00095 1.84219 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.14586 0.00001 0.00000 0.00038 0.00038 -2.14548 D10 2.14584 -0.00001 0.00000 -0.00039 -0.00039 2.14545 D11 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 0.99573 0.00001 0.00000 0.00038 0.00038 0.99611 D13 -0.99575 -0.00001 0.00000 -0.00039 -0.00039 -0.99614 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D20 2.14585 -0.00001 0.00000 -0.00040 -0.00040 2.14545 D21 -2.14586 0.00001 0.00000 0.00038 0.00038 -2.14548 D22 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D23 -0.99574 -0.00001 0.00000 -0.00040 -0.00040 -0.99614 D24 0.99574 0.00001 0.00000 0.00038 0.00038 0.99611 D25 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D26 -2.13963 0.00002 0.00000 0.00053 0.00053 -2.13910 D27 2.13965 -0.00002 0.00000 -0.00050 -0.00050 2.13914 D28 2.13965 -0.00002 0.00000 -0.00050 -0.00050 2.13914 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D30 -2.00390 -0.00003 0.00000 -0.00102 -0.00102 -2.00492 D31 -2.13963 0.00002 0.00000 0.00052 0.00052 -2.13910 D32 2.00392 0.00003 0.00000 0.00104 0.00104 2.00496 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-3.072331D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3412 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4616 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4993 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3412 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4993 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1108 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5431 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1108 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1108 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.9771 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0876 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 116.9353 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.8571 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.3506 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.7923 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.8571 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.3506 -DE/DX = 0.0 ! ! A9 A(7,3,12) 114.7923 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.9771 -DE/DX = 0.0 ! ! A11 A(1,4,8) 116.9353 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0876 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.4609 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.4608 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.6723 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4956 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1344 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1343 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.6723 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4609 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4609 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1344 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.1343 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.4956 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 180.0001 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9999 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9998 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9997 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -122.9489 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 122.9477 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 57.0512 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -57.0523 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9995 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9998 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -0.0001 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -180.0001 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.0003 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 122.948 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.9485 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9997 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -57.052 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 57.0515 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0006 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.5916 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.5927 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.5928 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.8151 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.5915 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.8163 -DE/DX = 0.0 ! ! 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