Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8496. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\cyclohexene_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82817 0.80495 0. C -0.00443 -0.44747 -0.06978 C -0.7935 -1.69606 0.356 C -2.1834 -1.65115 0.68088 C -2.98537 -0.44821 0.15868 C -2.16233 0.80465 0.08838 H -0.24483 -2.6095 0.06413 H 0.36354 -0.57126 -1.11045 H 0.8993 -0.34349 0.56228 H -2.73205 1.73109 0.12882 H -0.25892 1.73168 -0.04083 H -1.52716 -2.03586 -0.12332 H -2.86755 -2.47718 0.9458 H -3.85792 -0.26154 0.82015 H -3.40472 -0.68387 -0.83912 H -0.87769 -1.72239 1.45945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 estimate D2E/DX2 ! ! R2 R(1,6) 1.3371 estimate D2E/DX2 ! ! R3 R(1,11) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.5372 estimate D2E/DX2 ! ! R5 R(2,8) 1.1107 estimate D2E/DX2 ! ! R6 R(2,9) 1.1077 estimate D2E/DX2 ! ! R7 R(3,4) 1.4281 estimate D2E/DX2 ! ! R8 R(3,7) 1.1048 estimate D2E/DX2 ! ! R9 R(3,16) 1.107 estimate D2E/DX2 ! ! R10 R(4,5) 1.5372 estimate D2E/DX2 ! ! R11 R(4,12) 1.107 estimate D2E/DX2 ! ! R12 R(4,13) 1.1048 estimate D2E/DX2 ! ! R13 R(5,6) 1.5007 estimate D2E/DX2 ! ! R14 R(5,14) 1.1107 estimate D2E/DX2 ! ! R15 R(5,15) 1.1077 estimate D2E/DX2 ! ! R16 R(6,10) 1.0884 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.4083 estimate D2E/DX2 ! ! A2 A(2,1,11) 114.9471 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.6392 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.5348 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.5682 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.0576 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.8189 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.6934 estimate D2E/DX2 ! ! A9 A(8,2,9) 105.9496 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.4846 estimate D2E/DX2 ! ! A11 A(2,3,7) 110.0881 estimate D2E/DX2 ! ! A12 A(2,3,16) 109.5401 estimate D2E/DX2 ! ! A13 A(4,3,7) 124.7119 estimate D2E/DX2 ! ! A14 A(4,3,16) 72.5395 estimate D2E/DX2 ! ! A15 A(7,3,16) 106.3469 estimate D2E/DX2 ! ! A16 A(3,4,5) 117.0712 estimate D2E/DX2 ! ! A17 A(3,4,12) 41.1334 estimate D2E/DX2 ! ! A18 A(3,4,13) 129.3266 estimate D2E/DX2 ! ! A19 A(5,4,12) 109.5395 estimate D2E/DX2 ! ! A20 A(5,4,13) 110.0898 estimate D2E/DX2 ! ! A21 A(12,4,13) 106.3479 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.5272 estimate D2E/DX2 ! ! A23 A(4,5,14) 109.8194 estimate D2E/DX2 ! ! A24 A(4,5,15) 109.696 estimate D2E/DX2 ! ! A25 A(6,5,14) 108.568 estimate D2E/DX2 ! ! A26 A(6,5,15) 110.0627 estimate D2E/DX2 ! ! A27 A(14,5,15) 105.9496 estimate D2E/DX2 ! ! A28 A(1,6,5) 123.404 estimate D2E/DX2 ! ! A29 A(1,6,10) 121.6404 estimate D2E/DX2 ! ! A30 A(5,6,10) 114.9502 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -15.8508 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 105.9262 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -138.5272 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 164.9818 estimate D2E/DX2 ! ! D5 D(11,1,2,8) -73.2413 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 42.3054 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.4146 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -179.4719 estimate D2E/DX2 ! ! D9 D(11,1,6,5) -179.4721 estimate D2E/DX2 ! ! D10 D(11,1,6,10) -0.3585 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 4.3301 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 166.4405 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -76.9575 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -116.7341 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 45.3762 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 161.9783 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 127.211 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -70.6786 estimate D2E/DX2 ! ! D19 D(9,2,3,16) 45.9234 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 19.8797 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 109.0664 estimate D2E/DX2 ! ! D22 D(2,3,4,13) 176.4294 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -139.5743 estimate D2E/DX2 ! ! D24 D(7,3,4,12) -50.3876 estimate D2E/DX2 ! ! D25 D(7,3,4,13) 16.9754 estimate D2E/DX2 ! ! D26 D(16,3,4,5) 122.3182 estimate D2E/DX2 ! ! D27 D(16,3,4,12) -148.4951 estimate D2E/DX2 ! ! D28 D(16,3,4,13) -81.1321 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -32.6474 estimate D2E/DX2 ! ! D30 D(3,4,5,14) -153.7067 estimate D2E/DX2 ! ! D31 D(3,4,5,15) 90.2366 estimate D2E/DX2 ! ! D32 D(12,4,5,6) -76.9095 estimate D2E/DX2 ! ! D33 D(12,4,5,14) 162.0312 estimate D2E/DX2 ! ! D34 D(12,4,5,15) 45.9746 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 166.4866 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 45.4273 estimate D2E/DX2 ! ! D37 D(13,4,5,15) -70.6294 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 23.18 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -155.9876 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 144.9525 estimate D2E/DX2 ! ! D41 D(14,5,6,10) -34.2151 estimate D2E/DX2 ! ! D42 D(15,5,6,1) -99.4982 estimate D2E/DX2 ! ! D43 D(15,5,6,10) 81.3342 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828173 0.804954 0.000000 2 6 0 -0.004429 -0.447468 -0.069784 3 6 0 -0.793501 -1.696063 0.355999 4 6 0 -2.183401 -1.651151 0.680881 5 6 0 -2.985368 -0.448210 0.158684 6 6 0 -2.162331 0.804647 0.088381 7 1 0 -0.244832 -2.609498 0.064129 8 1 0 0.363538 -0.571260 -1.110453 9 1 0 0.899299 -0.343494 0.562278 10 1 0 -2.732054 1.731091 0.128817 11 1 0 -0.258919 1.731678 -0.040826 12 1 0 -1.527160 -2.035862 -0.123321 13 1 0 -2.867552 -2.477184 0.945800 14 1 0 -3.857920 -0.261536 0.820145 15 1 0 -3.404723 -0.683872 -0.839121 16 1 0 -0.877692 -1.722388 1.459451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500661 0.000000 3 C 2.526465 1.537178 0.000000 4 C 2.886640 2.600051 1.428071 0.000000 5 C 2.499818 2.989682 2.529892 1.537175 0.000000 6 C 1.337082 2.499870 2.863366 2.526350 1.500661 7 H 3.464518 2.179472 1.104803 2.248746 3.491510 8 H 2.132427 1.110728 2.180459 3.295745 3.583437 9 H 2.149244 1.107717 2.176595 3.350682 3.906980 10 H 2.121105 3.496498 3.943981 3.470642 2.194177 11 H 1.088363 2.194147 3.491798 3.958285 3.496461 12 H 2.928144 2.201038 0.939929 1.106976 2.174060 13 H 3.978194 3.653577 2.293403 1.104796 2.179488 14 H 3.315027 3.959284 3.415254 2.180467 1.110731 15 H 3.091817 3.494247 3.044885 2.176617 1.107704 16 H 2.918888 2.174067 1.106972 1.521881 2.785287 6 7 8 9 10 6 C 0.000000 7 H 3.915837 0.000000 8 H 3.116141 2.429850 0.000000 9 H 3.303995 2.586883 1.771143 0.000000 10 H 1.088356 5.003116 4.052074 4.204583 0.000000 11 H 2.121098 4.342467 2.614398 2.451845 2.478947 12 H 2.918348 1.417237 2.587320 3.036751 3.962989 13 H 3.464522 2.770110 4.277927 4.346134 4.288985 14 H 2.132427 4.374801 4.652294 4.764907 2.390830 15 H 2.149298 3.809043 3.779695 4.539205 2.687272 16 H 3.148974 1.770424 3.077362 2.421563 4.139537 11 12 13 14 15 11 H 0.000000 12 H 3.976128 0.000000 13 H 5.049050 1.770434 0.000000 14 H 4.203210 3.077467 2.430167 0.000000 15 H 4.045767 2.421878 2.586593 1.771135 0.000000 16 H 3.816318 1.739322 2.189314 3.380023 3.570411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689215 1.300276 -0.094257 2 6 0 -1.499156 0.054224 0.113910 3 6 0 -0.655482 -1.224606 -0.011475 4 6 0 0.758955 -1.194320 -0.205997 5 6 0 1.489533 0.104066 0.172630 6 6 0 0.647044 1.324992 -0.054382 7 1 0 -1.218094 -2.090422 0.381487 8 1 0 -1.966235 0.100045 1.120614 9 1 0 -2.337481 0.020773 -0.609368 10 1 0 1.205651 2.247452 -0.201159 11 1 0 -1.271952 2.202653 -0.269383 12 1 0 0.031797 -1.454733 0.586986 13 1 0 1.476773 -2.032589 -0.257148 14 1 0 2.420483 0.200521 -0.425494 15 1 0 1.811580 0.056093 1.231400 16 1 0 -0.462594 -1.437582 -1.080505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7815612 4.6607389 2.5092860 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.1458541740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.295358957726 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20256 -0.99539 -0.94659 -0.82222 -0.74020 Alpha occ. eigenvalues -- -0.63368 -0.62004 -0.59464 -0.55054 -0.50675 Alpha occ. eigenvalues -- -0.49738 -0.49170 -0.47033 -0.43763 -0.40298 Alpha occ. eigenvalues -- -0.34523 -0.27388 Alpha virt. eigenvalues -- 0.05684 0.12712 0.13523 0.15332 0.17160 Alpha virt. eigenvalues -- 0.17796 0.19274 0.20110 0.21520 0.21891 Alpha virt. eigenvalues -- 0.22514 0.22981 0.23414 0.23626 0.24222 Alpha virt. eigenvalues -- 0.25378 0.26436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200655 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.461908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.771699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130856 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.812957 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868535 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867105 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870033 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863116 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.651414 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.799890 0.000000 0.000000 0.000000 14 H 0.000000 0.873998 0.000000 0.000000 15 H 0.000000 0.000000 0.890919 0.000000 16 H 0.000000 0.000000 0.000000 0.656453 Mulliken charges: 1 1 C -0.200655 2 C -0.159325 3 C -0.461908 4 C -0.771699 5 C -0.121139 6 C -0.130856 7 H 0.187043 8 H 0.131465 9 H 0.132895 10 H 0.129967 11 H 0.136884 12 H 0.348586 13 H 0.200110 14 H 0.126002 15 H 0.109081 16 H 0.343547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063771 2 C 0.105035 3 C 0.417268 4 C -0.571588 5 C 0.113944 6 C -0.000889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7196 Y= -1.0412 Z= 1.1775 Tot= 2.3297 N-N= 1.481458541740D+02 E-N=-2.534333495314D+02 KE=-2.120416110320D+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 -0.000582974 0.001638437 -0.000987249 2 6 0.000305747 0.009622727 -0.006537636 3 6 0.277113675 0.059030297 0.074030964 4 6 -0.245265075 0.043430465 0.042704869 5 6 0.002470218 -0.003265272 0.014628961 6 6 0.001410660 -0.001034066 -0.000313628 7 1 0.014162568 -0.013038612 -0.003521211 8 1 -0.000146242 -0.000604102 -0.000467454 9 1 -0.000175021 -0.000793453 0.001167762 10 1 0.000294599 0.000608394 -0.000346009 11 1 0.000309702 -0.000393762 0.000160165 12 1 -0.105274407 -0.103141501 -0.192130416 13 1 0.013248270 0.008627116 0.009935736 14 1 0.001143124 -0.002831840 0.000979364 15 1 0.000103639 0.000826946 -0.001104861 16 1 0.040881518 0.001318226 0.061800642 ------------------------------------------------------------------- Cartesian Forces: Max 0.277113675 RMS 0.066906344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.285855983 RMS 0.043550759 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00514 0.00837 0.01365 0.01566 0.01852 Eigenvalues --- 0.02056 0.02261 0.03275 0.04111 0.04522 Eigenvalues --- 0.05318 0.05566 0.05708 0.06323 0.08424 Eigenvalues --- 0.09441 0.09449 0.10739 0.11063 0.14637 Eigenvalues --- 0.15190 0.15998 0.15999 0.20052 0.21247 Eigenvalues --- 0.21842 0.27747 0.28375 0.31282 0.31803 Eigenvalues --- 0.32523 0.32523 0.32843 0.32844 0.32922 Eigenvalues --- 0.32923 0.33157 0.33157 0.35002 0.35003 Eigenvalues --- 0.39836 0.55799 RFO step: Lambda=-3.16360494D-01 EMin= 5.13559124D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.05689419 RMS(Int)= 0.00312745 Iteration 2 RMS(Cart)= 0.00286671 RMS(Int)= 0.00051009 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00050983 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83584 -0.00030 0.00000 -0.00190 -0.00174 2.83410 R2 2.52672 0.00902 0.00000 0.00274 0.00282 2.52954 R3 2.05671 -0.00018 0.00000 -0.00013 -0.00013 2.05658 R4 2.90484 0.00128 0.00000 0.00288 0.00296 2.90781 R5 2.09897 0.00046 0.00000 0.00034 0.00034 2.09931 R6 2.09328 0.00045 0.00000 0.00034 0.00034 2.09362 R7 2.69866 0.28586 0.00000 0.19184 0.19175 2.89042 R8 2.08777 0.01874 0.00000 0.01395 0.01395 2.10173 R9 2.09187 0.05846 0.00000 0.04368 0.04368 2.13556 R10 2.90484 -0.01489 0.00000 -0.01064 -0.01080 2.89404 R11 2.09188 0.11302 0.00000 0.08445 0.08445 2.17633 R12 2.08776 -0.01227 0.00000 -0.00914 -0.00914 2.07863 R13 2.83584 0.01175 0.00000 0.00725 0.00718 2.84302 R14 2.09898 -0.00079 0.00000 -0.00059 -0.00059 2.09838 R15 2.09326 0.00078 0.00000 0.00058 0.00058 2.09384 R16 2.05669 0.00035 0.00000 0.00025 0.00025 2.05695 A1 2.15388 0.02129 0.00000 0.01472 0.01477 2.16865 A2 2.00621 -0.01112 0.00000 -0.00779 -0.00782 1.99838 A3 2.12300 -0.01013 0.00000 -0.00683 -0.00688 2.11613 A4 1.96410 0.00554 0.00000 0.00470 0.00446 1.96856 A5 1.89487 -0.00347 0.00000 -0.00263 -0.00240 1.89247 A6 1.92087 0.00080 0.00000 0.00073 0.00064 1.92151 A7 1.91670 -0.00449 0.00000 -0.00458 -0.00432 1.91238 A8 1.91451 0.00006 0.00000 0.00051 0.00038 1.91489 A9 1.84917 0.00122 0.00000 0.00098 0.00095 1.85012 A10 2.13776 -0.02681 0.00000 -0.01738 -0.01778 2.11998 A11 1.92140 0.00396 0.00000 -0.00178 -0.00159 1.91981 A12 1.91184 -0.01386 0.00000 -0.01325 -0.01319 1.89865 A13 2.17663 0.01728 0.00000 0.01201 0.01196 2.18859 A14 1.26605 0.03680 0.00000 0.04367 0.04383 1.30988 A15 1.85610 -0.00820 0.00000 -0.00971 -0.01014 1.84596 A16 2.04328 -0.02162 0.00000 -0.01022 -0.01055 2.03273 A17 0.71791 0.14132 0.00000 0.17343 0.17425 0.89216 A18 2.25718 0.03624 0.00000 0.03639 0.03642 2.29359 A19 1.91183 -0.05804 0.00000 -0.05935 -0.06162 1.85020 A20 1.92143 0.00032 0.00000 -0.00549 -0.00690 1.91453 A21 1.85612 -0.04676 0.00000 -0.06038 -0.06252 1.79360 A22 1.96397 0.00653 0.00000 0.00722 0.00716 1.97113 A23 1.91671 0.00141 0.00000 0.00304 0.00331 1.92002 A24 1.91456 -0.00667 0.00000 -0.00878 -0.00903 1.90552 A25 1.89487 -0.01109 0.00000 -0.01350 -0.01333 1.88154 A26 1.92096 0.00804 0.00000 0.01033 0.01024 1.93120 A27 1.84917 0.00145 0.00000 0.00131 0.00133 1.85050 A28 2.15381 0.03267 0.00000 0.02491 0.02471 2.17851 A29 2.12303 -0.01707 0.00000 -0.01326 -0.01320 2.10983 A30 2.00626 -0.01570 0.00000 -0.01179 -0.01170 1.99456 D1 -0.27665 0.00711 0.00000 0.01007 0.00978 -0.26687 D2 1.84876 0.00263 0.00000 0.00552 0.00555 1.85431 D3 -2.41776 0.00257 0.00000 0.00560 0.00568 -2.41208 D4 2.87947 0.00393 0.00000 0.00280 0.00229 2.88176 D5 -1.27830 -0.00055 0.00000 -0.00175 -0.00194 -1.28024 D6 0.73837 -0.00061 0.00000 -0.00167 -0.00181 0.73655 D7 0.02469 0.00210 0.00000 -0.00173 -0.00246 0.02223 D8 -3.13237 -0.00588 0.00000 -0.01374 -0.01428 3.13653 D9 -3.13238 0.00551 0.00000 0.00602 0.00552 -3.12685 D10 -0.00626 -0.00247 0.00000 -0.00599 -0.00630 -0.01256 D11 0.07558 0.00971 0.00000 0.01614 0.01635 0.09192 D12 2.90493 -0.00401 0.00000 -0.00395 -0.00347 2.90147 D13 -1.34316 -0.01979 0.00000 -0.02452 -0.02417 -1.36734 D14 -2.03739 0.01356 0.00000 0.01955 0.01945 -2.01794 D15 0.79196 -0.00016 0.00000 -0.00054 -0.00036 0.79160 D16 2.82705 -0.01593 0.00000 -0.02111 -0.02107 2.80599 D17 2.22025 0.01463 0.00000 0.02071 0.02057 2.24082 D18 -1.23357 0.00091 0.00000 0.00062 0.00076 -1.23282 D19 0.80151 -0.01487 0.00000 -0.01995 -0.01995 0.78156 D20 0.34697 -0.03676 0.00000 -0.04962 -0.04974 0.29722 D21 1.90357 -0.03070 0.00000 -0.04188 -0.04126 1.86231 D22 3.07927 0.00935 0.00000 0.01395 0.01459 3.09387 D23 -2.43603 -0.01689 0.00000 -0.02293 -0.02309 -2.45912 D24 -0.87943 -0.01082 0.00000 -0.01519 -0.01460 -0.89403 D25 0.29628 0.02922 0.00000 0.04063 0.04125 0.33753 D26 2.13486 -0.02707 0.00000 -0.03691 -0.03748 2.09737 D27 -2.59173 -0.02100 0.00000 -0.02917 -0.02900 -2.62073 D28 -1.41602 0.01904 0.00000 0.02666 0.02685 -1.38917 D29 -0.56981 0.04645 0.00000 0.05670 0.05624 -0.51356 D30 -2.68269 0.05521 0.00000 0.06691 0.06611 -2.61658 D31 1.57493 0.05648 0.00000 0.06863 0.06781 1.64274 D32 -1.34232 -0.09126 0.00000 -0.11641 -0.11509 -1.45742 D33 2.82798 -0.08250 0.00000 -0.10619 -0.10523 2.72275 D34 0.80241 -0.08123 0.00000 -0.10447 -0.10353 0.69888 D35 2.90574 -0.00069 0.00000 -0.00518 -0.00499 2.90075 D36 0.79286 0.00807 0.00000 0.00503 0.00488 0.79773 D37 -1.23272 0.00934 0.00000 0.00675 0.00658 -1.22613 D38 0.40457 -0.00961 0.00000 -0.01848 -0.01886 0.38571 D39 -2.72250 -0.00207 0.00000 -0.00716 -0.00769 -2.73019 D40 2.52990 -0.01129 0.00000 -0.01931 -0.01934 2.51056 D41 -0.59717 -0.00375 0.00000 -0.00800 -0.00816 -0.60533 D42 -1.73657 -0.01143 0.00000 -0.01973 -0.01977 -1.75634 D43 1.41955 -0.00389 0.00000 -0.00841 -0.00860 1.41095 Item Value Threshold Converged? Maximum Force 0.285856 0.000450 NO RMS Force 0.043551 0.000300 NO Maximum Displacement 0.308299 0.001800 NO RMS Displacement 0.057894 0.001200 NO Predicted change in Energy=-1.396854D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822655 0.801360 -0.004921 2 6 0 0.028537 -0.432312 -0.057405 3 6 0 -0.732588 -1.700160 0.368021 4 6 0 -2.230558 -1.666749 0.675385 5 6 0 -3.005260 -0.448716 0.163918 6 6 0 -2.158474 0.792004 0.080419 7 1 0 -0.153884 -2.605502 0.080937 8 1 0 0.405378 -0.555128 -1.095204 9 1 0 0.925485 -0.303299 0.579989 10 1 0 -2.722354 1.722220 0.119755 11 1 0 -0.266341 1.735688 -0.048870 12 1 0 -1.690305 -2.107396 -0.241286 13 1 0 -2.935050 -2.465748 0.949622 14 1 0 -3.860198 -0.231530 0.838408 15 1 0 -3.447605 -0.687075 -0.823609 16 1 0 -0.799348 -1.723276 1.495899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499743 0.000000 3 C 2.530770 1.538745 0.000000 4 C 2.921741 2.676626 1.529543 0.000000 5 C 2.520905 3.041904 2.602462 1.531459 0.000000 6 C 1.338575 2.510172 2.885610 2.530740 1.504461 7 H 3.472943 2.185216 1.112187 2.355249 3.576166 8 H 2.129986 1.110910 2.178782 3.364349 3.637192 9 H 2.149043 1.107895 2.178384 3.439289 3.955379 10 H 2.114802 3.498685 3.966546 3.469251 2.189737 11 H 1.088294 2.187978 3.492310 3.994905 3.509783 12 H 3.044593 2.407101 1.205950 1.151664 2.155115 13 H 4.005916 3.732535 2.403170 1.099961 2.165798 14 H 3.317339 3.995630 3.487130 2.177649 1.110417 15 H 3.126668 3.568688 3.133311 2.165167 1.108013 16 H 2.937140 2.182827 1.130089 1.650697 2.874844 6 7 8 9 10 6 C 0.000000 7 H 3.944798 0.000000 8 H 3.125730 2.429016 0.000000 9 H 3.310599 2.591183 1.772061 0.000000 10 H 1.088490 5.032666 4.055262 4.197771 0.000000 11 H 2.118354 4.344586 2.606503 2.444050 2.461832 12 H 2.954522 1.646975 2.744193 3.282014 3.982642 13 H 3.459990 2.917024 4.357780 4.440332 4.274693 14 H 2.125567 4.466125 4.694540 4.793193 2.372402 15 H 2.160277 3.917546 3.864796 4.608827 2.687122 16 H 3.190210 1.788034 3.087029 2.414597 4.178896 11 12 13 14 15 11 H 0.000000 12 H 4.102924 0.000000 13 H 5.076520 1.759566 0.000000 14 H 4.192018 3.064808 2.420743 0.000000 15 H 4.073136 2.333349 2.563346 1.772020 0.000000 16 H 3.825551 1.989765 2.326136 3.467911 3.669754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759287 1.261866 -0.083761 2 6 0 -1.527835 -0.011388 0.109595 3 6 0 -0.645816 -1.265559 -0.020153 4 6 0 0.869777 -1.160888 -0.197704 5 6 0 1.507314 0.185318 0.158166 6 6 0 0.576064 1.348414 -0.050123 7 1 0 -1.188930 -2.154460 0.369517 8 1 0 -1.997083 0.011030 1.116284 9 1 0 -2.363488 -0.065487 -0.615793 10 1 0 1.078164 2.302095 -0.202435 11 1 0 -1.377906 2.141267 -0.252133 12 1 0 0.271403 -1.484486 0.731576 13 1 0 1.649455 -1.933774 -0.266013 14 1 0 2.408831 0.355951 -0.467274 15 1 0 1.864035 0.153286 1.206697 16 1 0 -0.465792 -1.471998 -1.116545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7641350 4.4608321 2.4479075 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6904669227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.000160 -0.002179 -0.025571 Ang= -2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.183414696805 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0087 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 -0.003091224 -0.000187155 0.000045607 2 6 -0.011279592 -0.001319179 -0.007027514 3 6 0.126366822 0.031331524 0.083798220 4 6 -0.104640166 0.015442874 -0.037745566 5 6 0.007713563 0.001946701 0.015447590 6 6 0.001927234 -0.002226331 -0.000518397 7 1 -0.007322001 -0.000105374 -0.004388440 8 1 0.000116901 -0.000444579 -0.000239899 9 1 -0.000647553 -0.001134260 0.000997975 10 1 -0.000187453 0.000871407 -0.000844289 11 1 0.000216010 0.000292282 -0.000008207 12 1 -0.066738484 -0.050211113 -0.091836130 13 1 0.019517656 0.006553555 0.015777025 14 1 0.000294526 -0.002905694 0.001078724 15 1 0.000058551 0.002433790 -0.000959402 16 1 0.037695209 -0.000338449 0.026422704 ------------------------------------------------------------------- Cartesian Forces: Max 0.126366822 RMS 0.033966605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120809581 RMS 0.021549185 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.40D-01 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D-01 1.1679D+00 Trust test= 8.01D-01 RLast= 3.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08841443 RMS(Int)= 0.02535402 Iteration 2 RMS(Cart)= 0.03877315 RMS(Int)= 0.00286930 Iteration 3 RMS(Cart)= 0.00075557 RMS(Int)= 0.00274148 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00274148 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00274148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83410 -0.00102 -0.00347 0.00000 -0.00307 2.83103 R2 2.52954 -0.00104 0.00564 0.00000 0.00571 2.53525 R3 2.05658 0.00036 -0.00026 0.00000 -0.00026 2.05632 R4 2.90781 -0.00731 0.00592 0.00000 0.00627 2.91408 R5 2.09931 0.00031 0.00069 0.00000 0.00069 2.10000 R6 2.09362 -0.00008 0.00067 0.00000 0.00067 2.09429 R7 2.89042 0.12081 0.38351 0.00000 0.38343 3.27385 R8 2.10173 -0.00259 0.02791 0.00000 0.02791 2.12964 R9 2.13556 0.02415 0.08737 0.00000 0.08737 2.22293 R10 2.89404 -0.01024 -0.02160 0.00000 -0.02202 2.87202 R11 2.17633 0.06100 0.16889 0.00000 0.16889 2.34522 R12 2.07863 -0.01333 -0.01827 0.00000 -0.01827 2.06035 R13 2.84302 0.00133 0.01436 0.00000 0.01406 2.85708 R14 2.09838 -0.00014 -0.00119 0.00000 -0.00119 2.09719 R15 2.09384 0.00031 0.00117 0.00000 0.00117 2.09501 R16 2.05695 0.00081 0.00051 0.00000 0.00051 2.05746 A1 2.16865 0.00860 0.02954 0.00000 0.02926 2.19792 A2 1.99838 -0.00432 -0.01565 0.00000 -0.01561 1.98277 A3 2.11613 -0.00427 -0.01375 0.00000 -0.01367 2.10246 A4 1.96856 0.00648 0.00892 0.00000 0.00753 1.97609 A5 1.89247 -0.00341 -0.00480 0.00000 -0.00365 1.88882 A6 1.92151 0.00031 0.00129 0.00000 0.00102 1.92253 A7 1.91238 -0.00178 -0.00864 0.00000 -0.00703 1.90536 A8 1.91489 -0.00321 0.00076 0.00000 -0.00007 1.91482 A9 1.85012 0.00128 0.00189 0.00000 0.00170 1.85182 A10 2.11998 -0.01664 -0.03556 0.00000 -0.03654 2.08344 A11 1.91981 0.00988 -0.00318 0.00000 -0.00251 1.91730 A12 1.89865 -0.01213 -0.02638 0.00000 -0.02581 1.87284 A13 2.18859 0.00106 0.02392 0.00000 0.02276 2.21136 A14 1.30988 0.03256 0.08765 0.00000 0.08807 1.39795 A15 1.84596 -0.00869 -0.02028 0.00000 -0.02277 1.82319 A16 2.03273 -0.00550 -0.02110 0.00000 -0.02536 2.00737 A17 0.89216 0.07506 0.34850 0.00000 0.35024 1.24240 A18 2.29359 0.00720 0.07283 0.00000 0.07280 2.36639 A19 1.85020 -0.02797 -0.12324 0.00000 -0.13076 1.71944 A20 1.91453 0.00663 -0.01380 0.00000 -0.01998 1.89455 A21 1.79360 -0.02988 -0.12505 0.00000 -0.13993 1.65367 A22 1.97113 0.00384 0.01432 0.00000 0.01481 1.98594 A23 1.92002 0.00036 0.00662 0.00000 0.00780 1.92782 A24 1.90552 -0.00298 -0.01807 0.00000 -0.01960 1.88593 A25 1.88154 -0.00533 -0.02666 0.00000 -0.02598 1.85556 A26 1.93120 0.00313 0.02048 0.00000 0.01970 1.95089 A27 1.85050 0.00080 0.00267 0.00000 0.00290 1.85341 A28 2.17851 0.01229 0.04941 0.00000 0.04837 2.22688 A29 2.10983 -0.00666 -0.02640 0.00000 -0.02612 2.08371 A30 1.99456 -0.00569 -0.02340 0.00000 -0.02289 1.97167 D1 -0.26687 0.00120 0.01956 0.00000 0.01755 -0.24932 D2 1.85431 0.00077 0.01110 0.00000 0.01099 1.86529 D3 -2.41208 0.00055 0.01135 0.00000 0.01151 -2.40057 D4 2.88176 -0.00065 0.00458 0.00000 0.00157 2.88333 D5 -1.28024 -0.00107 -0.00388 0.00000 -0.00499 -1.28524 D6 0.73655 -0.00130 -0.00363 0.00000 -0.00447 0.73209 D7 0.02223 -0.00167 -0.00491 0.00000 -0.00885 0.01338 D8 3.13653 -0.00506 -0.02856 0.00000 -0.03135 3.10518 D9 -3.12685 0.00030 0.01105 0.00000 0.00814 -3.11871 D10 -0.01256 -0.00310 -0.01260 0.00000 -0.01435 -0.02691 D11 0.09192 0.01178 0.03270 0.00000 0.03356 0.12548 D12 2.90147 -0.00404 -0.00694 0.00000 -0.00431 2.89716 D13 -1.36734 -0.01586 -0.04835 0.00000 -0.04662 -1.41396 D14 -2.01794 0.01306 0.03891 0.00000 0.03816 -1.97978 D15 0.79160 -0.00276 -0.00072 0.00000 0.00029 0.79189 D16 2.80599 -0.01458 -0.04214 0.00000 -0.04202 2.76397 D17 2.24082 0.01437 0.04114 0.00000 0.04015 2.28098 D18 -1.23282 -0.00145 0.00151 0.00000 0.00228 -1.23054 D19 0.78156 -0.01327 -0.03990 0.00000 -0.04003 0.74154 D20 0.29722 -0.02569 -0.09949 0.00000 -0.09960 0.19762 D21 1.86231 -0.02211 -0.08251 0.00000 -0.08022 1.78209 D22 3.09387 0.00811 0.02919 0.00000 0.03434 3.12821 D23 -2.45912 -0.00823 -0.04618 0.00000 -0.04684 -2.50596 D24 -0.89403 -0.00466 -0.02920 0.00000 -0.02746 -0.92150 D25 0.33753 0.02557 0.08250 0.00000 0.08709 0.42462 D26 2.09737 -0.01937 -0.07496 0.00000 -0.07808 2.01930 D27 -2.62073 -0.01580 -0.05799 0.00000 -0.05870 -2.67942 D28 -1.38917 0.01443 0.05371 0.00000 0.05586 -1.33331 D29 -0.51356 0.02519 0.11249 0.00000 0.10946 -0.40410 D30 -2.61658 0.02915 0.13221 0.00000 0.12721 -2.48937 D31 1.64274 0.02970 0.13562 0.00000 0.13064 1.77337 D32 -1.45742 -0.04731 -0.23018 0.00000 -0.22326 -1.68067 D33 2.72275 -0.04335 -0.21045 0.00000 -0.20551 2.51724 D34 0.69888 -0.04280 -0.20705 0.00000 -0.20208 0.49680 D35 2.90075 -0.00224 -0.00997 0.00000 -0.00802 2.89273 D36 0.79773 0.00173 0.00976 0.00000 0.00973 0.80746 D37 -1.22613 0.00228 0.01316 0.00000 0.01315 -1.21298 D38 0.38571 -0.00603 -0.03772 0.00000 -0.03959 0.34612 D39 -2.73019 -0.00280 -0.01538 0.00000 -0.01816 -2.74835 D40 2.51056 -0.00683 -0.03867 0.00000 -0.03861 2.47196 D41 -0.60533 -0.00360 -0.01633 0.00000 -0.01718 -0.62251 D42 -1.75634 -0.00724 -0.03955 0.00000 -0.03977 -1.79611 D43 1.41095 -0.00401 -0.01720 0.00000 -0.01834 1.39260 Item Value Threshold Converged? Maximum Force 0.120810 0.000450 NO RMS Force 0.021549 0.000300 NO Maximum Displacement 0.735592 0.001800 NO RMS Displacement 0.120624 0.001200 NO Predicted change in Energy=-2.071908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809670 0.790787 -0.014294 2 6 0 0.096819 -0.401811 -0.032803 3 6 0 -0.605186 -1.705854 0.396875 4 6 0 -2.318576 -1.703876 0.653131 5 6 0 -3.039294 -0.456427 0.169138 6 6 0 -2.148573 0.760809 0.065257 7 1 0 0.033803 -2.592745 0.122744 8 1 0 0.491116 -0.522598 -1.064728 9 1 0 0.978494 -0.221327 0.613952 10 1 0 -2.702518 1.697265 0.105126 11 1 0 -0.281124 1.740652 -0.064103 12 1 0 -2.079563 -2.218026 -0.450816 13 1 0 -3.064124 -2.446306 0.938951 14 1 0 -3.857438 -0.185326 0.868260 15 1 0 -3.525495 -0.694105 -0.798426 16 1 0 -0.633893 -1.716734 1.572797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498117 0.000000 3 C 2.538521 1.542064 0.000000 4 C 2.990918 2.828429 1.732448 0.000000 5 C 2.561330 3.143082 2.745507 1.519806 0.000000 6 C 1.341598 2.530432 2.928555 2.539521 1.511899 7 H 3.489773 2.197353 1.126957 2.570036 3.742984 8 H 2.126132 1.111273 2.176753 3.498689 3.740401 9 H 2.148627 1.108250 2.181510 3.615268 4.049167 10 H 2.102103 3.501633 4.008134 3.466335 2.180804 11 H 1.088157 2.175768 3.492265 4.065760 3.533986 12 H 3.294865 2.865311 1.776144 1.241038 2.099680 13 H 4.058325 3.887907 2.624593 1.090292 2.133739 14 H 3.319727 4.061395 3.620960 2.172641 1.109787 15 H 3.193035 3.713862 3.313696 2.140866 1.108631 16 H 2.972778 2.200207 1.176323 1.919403 3.056891 6 7 8 9 10 6 C 0.000000 7 H 4.001549 0.000000 8 H 3.145148 2.429966 0.000000 9 H 3.323282 2.599491 1.773772 0.000000 10 H 1.088759 5.088414 4.061484 4.182075 0.000000 11 H 2.112863 4.348841 2.592278 2.428118 2.427688 12 H 3.023996 2.221643 3.140025 3.804242 4.003330 13 H 3.447776 3.206990 4.511664 4.625896 4.242075 14 H 2.111920 4.636078 4.770757 4.842748 2.336742 15 H 2.181430 4.137873 4.029081 4.743865 2.685581 16 H 3.271872 1.820953 3.106146 2.399045 4.253076 11 12 13 14 15 11 H 0.000000 12 H 4.365210 0.000000 13 H 5.126580 1.718407 0.000000 14 H 4.167579 3.005441 2.397160 0.000000 15 H 4.122282 2.129293 2.510289 1.773946 0.000000 16 H 3.841536 2.536979 2.615350 3.637695 3.876832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811228 1.229601 -0.059617 2 6 0 -1.582822 -0.043284 0.109973 3 6 0 -0.711214 -1.306850 -0.037212 4 6 0 1.007543 -1.141790 -0.178654 5 6 0 1.546836 0.246574 0.123697 6 6 0 0.525071 1.347949 -0.046039 7 1 0 -1.272175 -2.205623 0.346923 8 1 0 -2.047502 -0.036090 1.119403 9 1 0 -2.421066 -0.081000 -0.614005 10 1 0 0.976708 2.324225 -0.214283 11 1 0 -1.440956 2.103845 -0.212019 12 1 0 0.732829 -1.488776 0.980789 13 1 0 1.849888 -1.826482 -0.280583 14 1 0 2.387198 0.493163 -0.557929 15 1 0 1.972386 0.234492 1.147330 16 1 0 -0.582430 -1.510958 -1.188511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7429975 4.0819544 2.3304224 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2559258855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.000171 -0.006475 -0.017209 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.119144555302 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0057 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 -0.007582688 -0.003437206 0.002128306 2 6 -0.023708899 -0.013617975 -0.007500582 3 6 -0.016119367 0.013693429 0.101271092 4 6 0.040964455 -0.022712536 -0.134770517 5 6 0.015372156 0.015556119 0.017823582 6 6 0.002822833 -0.004219750 -0.000821678 7 1 -0.030839293 0.009839676 -0.005201570 8 1 0.000269793 -0.000330386 -0.000055291 9 1 -0.001218719 -0.001487260 0.000690931 10 1 -0.001177946 0.001459498 -0.001924378 11 1 0.000059718 0.001586075 -0.000367450 12 1 -0.026322697 0.001906383 0.019216540 13 1 0.026241306 -0.000482926 0.026838299 14 1 -0.001564621 -0.002655303 0.001302080 15 1 0.000277854 0.005682709 -0.000946192 16 1 0.022526117 -0.000780547 -0.017683171 ------------------------------------------------------------------- Cartesian Forces: Max 0.134770517 RMS 0.027834927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052575954 RMS 0.010882734 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00817 0.01376 0.01592 0.01845 Eigenvalues --- 0.02229 0.02409 0.03335 0.04022 0.05475 Eigenvalues --- 0.05605 0.05685 0.06031 0.08582 0.09523 Eigenvalues --- 0.09552 0.09596 0.10906 0.11934 0.14542 Eigenvalues --- 0.15972 0.15994 0.16008 0.21128 0.21574 Eigenvalues --- 0.21875 0.27947 0.28509 0.31501 0.31537 Eigenvalues --- 0.32521 0.32523 0.32842 0.32844 0.32912 Eigenvalues --- 0.32957 0.33150 0.34223 0.34996 0.35003 Eigenvalues --- 0.39635 0.56099 RFO step: Lambda=-5.79969755D-02 EMin= 5.14284475D-03 Quartic linear search produced a step of -0.01073. Iteration 1 RMS(Cart)= 0.06192190 RMS(Int)= 0.00813461 Iteration 2 RMS(Cart)= 0.00564473 RMS(Int)= 0.00491817 Iteration 3 RMS(Cart)= 0.00008349 RMS(Int)= 0.00491772 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00491772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83103 -0.00257 0.00003 -0.00399 -0.00579 2.82524 R2 2.53525 -0.01391 -0.00006 -0.02013 -0.02104 2.51421 R3 2.05632 0.00143 0.00000 0.00333 0.00333 2.05965 R4 2.91408 -0.01724 -0.00007 -0.05043 -0.05041 2.86367 R5 2.10000 0.00018 -0.00001 0.00041 0.00040 2.10040 R6 2.09429 -0.00081 -0.00001 -0.00203 -0.00204 2.09225 R7 3.27385 -0.05258 -0.00412 -0.13866 -0.14199 3.13186 R8 2.12964 -0.02396 -0.00030 -0.06092 -0.06122 2.06842 R9 2.22293 -0.01822 -0.00094 -0.05033 -0.05127 2.17166 R10 2.87202 0.00240 0.00024 0.00851 0.00944 2.88146 R11 2.34522 -0.02295 -0.00181 -0.06522 -0.06703 2.27819 R12 2.06035 -0.01058 0.00020 -0.02516 -0.02496 2.03539 R13 2.85708 -0.01205 -0.00015 -0.03074 -0.02996 2.82712 R14 2.09719 0.00133 0.00001 0.00331 0.00332 2.10052 R15 2.09501 -0.00051 -0.00001 -0.00132 -0.00133 2.09368 R16 2.05746 0.00178 -0.00001 0.00411 0.00410 2.06156 A1 2.19792 -0.00358 -0.00031 -0.00839 -0.01160 2.18632 A2 1.98277 0.00248 0.00017 0.00723 0.00882 1.99160 A3 2.10246 0.00109 0.00015 0.00106 0.00261 2.10507 A4 1.97609 0.00775 -0.00008 0.02569 0.02551 2.00160 A5 1.88882 -0.00233 0.00004 0.00660 0.00397 1.89279 A6 1.92253 -0.00138 -0.00001 -0.01342 -0.01091 1.91162 A7 1.90536 -0.00027 0.00008 0.00545 0.00504 1.91039 A8 1.91482 -0.00548 0.00000 -0.02702 -0.02677 1.88804 A9 1.85182 0.00140 -0.00002 0.00196 0.00198 1.85380 A10 2.08344 -0.00348 0.00039 -0.01441 -0.01960 2.06383 A11 1.91730 0.01656 0.00003 0.06013 0.04959 1.96689 A12 1.87284 -0.00645 0.00028 -0.01852 -0.01662 1.85622 A13 2.21136 -0.01873 -0.00024 -0.10787 -0.10659 2.10476 A14 1.39795 0.02103 -0.00095 0.16478 0.16598 1.56392 A15 1.82319 -0.00603 0.00024 -0.01964 -0.01159 1.81160 A16 2.00737 0.00878 0.00027 0.04527 0.03848 2.04584 A17 1.24240 0.01655 -0.00376 0.16909 0.16895 1.41135 A18 2.36639 -0.02369 -0.00078 -0.09697 -0.10683 2.25956 A19 1.71944 0.00351 0.00140 0.03509 0.03092 1.75036 A20 1.89455 0.01803 0.00021 0.09117 0.08163 1.97618 A21 1.65367 -0.01051 0.00150 -0.03782 -0.02427 1.62939 A22 1.98594 0.00157 -0.00016 0.01385 0.01255 1.99850 A23 1.92782 -0.00001 -0.00008 -0.00500 -0.00467 1.92315 A24 1.88593 0.00122 0.00021 0.01051 0.01082 1.89674 A25 1.85556 -0.00010 0.00028 0.01272 0.01056 1.86612 A26 1.95089 -0.00265 -0.00021 -0.03060 -0.02771 1.92319 A27 1.85341 -0.00016 -0.00003 -0.00287 -0.00295 1.85045 A28 2.22688 -0.00833 -0.00052 -0.02824 -0.02876 2.19812 A29 2.08371 0.00407 0.00028 0.01428 0.01453 2.09824 A30 1.97167 0.00427 0.00025 0.01442 0.01460 1.98627 D1 -0.24932 -0.00287 -0.00019 -0.02543 -0.02496 -0.27428 D2 1.86529 0.00015 -0.00012 0.00264 0.00141 1.86671 D3 -2.40057 -0.00025 -0.00012 0.00144 0.00010 -2.40046 D4 2.88333 -0.00408 -0.00002 -0.03932 -0.03770 2.84563 D5 -1.28524 -0.00106 0.00005 -0.01126 -0.01133 -1.29657 D6 0.73209 -0.00146 0.00005 -0.01245 -0.01264 0.71944 D7 0.01338 -0.00476 0.00010 -0.04644 -0.04386 -0.03048 D8 3.10518 -0.00458 0.00034 -0.03361 -0.03240 3.07278 D9 -3.11871 -0.00347 -0.00009 -0.03170 -0.03037 3.13411 D10 -0.02691 -0.00330 0.00015 -0.01887 -0.01890 -0.04581 D11 0.12548 0.01334 -0.00036 0.14700 0.14524 0.27072 D12 2.89716 -0.00467 0.00005 -0.03056 -0.03786 2.85930 D13 -1.41396 -0.00698 0.00050 -0.03372 -0.03621 -1.45017 D14 -1.97978 0.01139 -0.00041 0.11786 0.11904 -1.86074 D15 0.79189 -0.00661 0.00000 -0.05969 -0.06406 0.72784 D16 2.76397 -0.00892 0.00045 -0.06285 -0.06241 2.70156 D17 2.28098 0.01295 -0.00043 0.12756 0.12872 2.40970 D18 -1.23054 -0.00506 -0.00002 -0.05000 -0.05438 -1.28491 D19 0.74154 -0.00737 0.00043 -0.05316 -0.05273 0.68881 D20 0.19762 -0.01806 0.00107 -0.21000 -0.20762 -0.00999 D21 1.78209 -0.00930 0.00086 -0.10657 -0.10028 1.68181 D22 3.12821 0.00690 -0.00037 0.08178 0.06882 -3.08616 D23 -2.50596 -0.00565 0.00050 -0.04337 -0.04767 -2.55363 D24 -0.92150 0.00311 0.00029 0.06006 0.05967 -0.86183 D25 0.42462 0.01931 -0.00093 0.24840 0.22877 0.65339 D26 2.01930 -0.01406 0.00084 -0.14237 -0.13704 1.88226 D27 -2.67942 -0.00531 0.00063 -0.03894 -0.02970 -2.70912 D28 -1.33331 0.01089 -0.00060 0.14940 0.13940 -1.19391 D29 -0.40410 0.00978 -0.00118 0.13507 0.13785 -0.26624 D30 -2.48937 0.00886 -0.00137 0.11292 0.11899 -2.37038 D31 1.77337 0.00837 -0.00140 0.11306 0.11890 1.89228 D32 -1.68067 -0.01016 0.00240 -0.06773 -0.06816 -1.74883 D33 2.51724 -0.01108 0.00221 -0.08988 -0.08703 2.43021 D34 0.49680 -0.01158 0.00217 -0.08974 -0.08711 0.40969 D35 2.89273 -0.00372 0.00009 -0.05783 -0.07234 2.82040 D36 0.80746 -0.00464 -0.00010 -0.07998 -0.09120 0.71626 D37 -1.21298 -0.00514 -0.00014 -0.07984 -0.09129 -1.30427 D38 0.34612 -0.00385 0.00042 -0.03448 -0.03433 0.31179 D39 -2.74835 -0.00403 0.00019 -0.04671 -0.04526 -2.79361 D40 2.47196 -0.00297 0.00041 -0.02330 -0.02473 2.44723 D41 -0.62251 -0.00316 0.00018 -0.03553 -0.03565 -0.65817 D42 -1.79611 -0.00458 0.00043 -0.03507 -0.03640 -1.83251 D43 1.39260 -0.00477 0.00020 -0.04730 -0.04732 1.34528 Item Value Threshold Converged? Maximum Force 0.052576 0.000450 NO RMS Force 0.010883 0.000300 NO Maximum Displacement 0.259969 0.001800 NO RMS Displacement 0.060564 0.001200 NO Predicted change in Energy=-4.255878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824606 0.790674 -0.022120 2 6 0 0.053266 -0.419503 -0.021269 3 6 0 -0.618375 -1.688173 0.464298 4 6 0 -2.272915 -1.713898 0.556552 5 6 0 -3.013623 -0.442871 0.155475 6 6 0 -2.151766 0.777024 0.070577 7 1 0 -0.061390 -2.590863 0.194142 8 1 0 0.438118 -0.575597 -1.052251 9 1 0 0.940065 -0.232968 0.614829 10 1 0 -2.707957 1.713858 0.126417 11 1 0 -0.282394 1.733982 -0.086155 12 1 0 -2.133343 -2.231594 -0.523216 13 1 0 -2.926554 -2.491232 0.915183 14 1 0 -3.818287 -0.220062 0.889238 15 1 0 -3.522798 -0.619464 -0.812541 16 1 0 -0.562661 -1.664933 1.611904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495054 0.000000 3 C 2.534525 1.515389 0.000000 4 C 2.950482 2.724051 1.657310 0.000000 5 C 2.518923 3.072067 2.717234 1.524802 0.000000 6 C 1.330463 2.510434 2.929761 2.540777 1.496046 7 H 3.473336 2.185030 1.094562 2.406502 3.651170 8 H 2.126579 1.111486 2.157296 3.351668 3.659336 9 H 2.137196 1.107171 2.137526 3.538332 3.985814 10 H 2.102700 3.492477 4.006786 3.481923 2.178476 11 H 1.089919 2.180452 3.482388 4.032756 3.500956 12 H 3.331365 2.883901 1.888285 1.205566 2.105955 13 H 4.008445 3.748111 2.485134 1.077083 2.186440 14 H 3.288509 3.982176 3.546175 2.174948 1.111547 15 H 3.145393 3.668014 3.347855 2.152768 1.107926 16 H 2.961191 2.144229 1.149192 2.010257 3.101908 6 7 8 9 10 6 C 0.000000 7 H 3.965804 0.000000 8 H 3.130148 2.421632 0.000000 9 H 3.297834 2.596066 1.774402 0.000000 10 H 1.090928 5.053665 4.065545 4.163741 0.000000 11 H 2.105916 4.339550 2.605117 2.419644 2.434944 12 H 3.066711 2.221861 3.103968 3.838683 4.039653 13 H 3.463403 2.956178 4.342980 4.487840 4.284007 14 H 2.107530 4.496457 4.691777 4.766275 2.356857 15 H 2.147046 4.108670 3.968405 4.701479 2.643861 16 H 3.296073 1.765975 3.047283 2.302795 4.269098 11 12 13 14 15 11 H 0.000000 12 H 4.398048 0.000000 13 H 5.083964 1.663006 0.000000 14 H 4.155986 2.979987 2.440097 0.000000 15 H 4.070204 2.147849 2.616115 1.772819 0.000000 16 H 3.809800 2.710514 2.599265 3.634419 3.966529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692381 1.292203 -0.037039 2 6 0 -1.533875 0.068229 0.133144 3 6 0 -0.802608 -1.239256 -0.095184 4 6 0 0.854526 -1.219231 -0.108607 5 6 0 1.537408 0.128300 0.098402 6 6 0 0.637589 1.311932 -0.067412 7 1 0 -1.346100 -2.102120 0.302496 8 1 0 -1.964909 0.077366 1.157608 9 1 0 -2.392920 0.109836 -0.564093 10 1 0 1.168637 2.245181 -0.260180 11 1 0 -1.264072 2.211786 -0.161373 12 1 0 0.676360 -1.548625 1.037319 13 1 0 1.547339 -2.021888 -0.297973 14 1 0 2.370841 0.251404 -0.626698 15 1 0 2.002645 0.139510 1.103851 16 1 0 -0.801777 -1.415502 -1.230781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7182984 4.2739088 2.3870457 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1122254751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 0.000043 -0.005684 0.041902 Ang= 4.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.669063567208E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0032 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 0.005722773 0.001153335 0.001812010 2 6 -0.007406554 -0.002481111 -0.012738162 3 6 -0.039085172 0.010611345 0.089010722 4 6 0.046109029 -0.020957295 -0.119240315 5 6 0.005385794 0.005109095 0.020145036 6 6 -0.005408916 0.001894691 0.000467894 7 1 -0.015361895 -0.000381183 -0.008911011 8 1 0.000675893 0.000634252 -0.000959875 9 1 0.002354462 0.001060825 0.000139093 10 1 -0.000874571 0.000728081 -0.002391365 11 1 0.000716161 0.000688218 -0.000250054 12 1 -0.021041841 0.002700056 0.013264874 13 1 0.015028428 0.001977423 0.027757268 14 1 -0.001283973 -0.002812701 0.000801807 15 1 -0.000618930 0.002409112 -0.000917340 16 1 0.015089311 -0.002334143 -0.007990582 ------------------------------------------------------------------- Cartesian Forces: Max 0.119240315 RMS 0.024737716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043361930 RMS 0.008148544 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.22D-02 DEPred=-4.26D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 8.4853D-01 2.0334D+00 Trust test= 1.23D+00 RLast= 6.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00788 0.01267 0.01471 0.01588 Eigenvalues --- 0.01885 0.02442 0.03181 0.03930 0.05385 Eigenvalues --- 0.05510 0.05661 0.06051 0.06923 0.09402 Eigenvalues --- 0.09731 0.09825 0.10935 0.11407 0.13873 Eigenvalues --- 0.15921 0.15992 0.16022 0.21349 0.21740 Eigenvalues --- 0.21907 0.28147 0.29437 0.31457 0.31587 Eigenvalues --- 0.32518 0.32521 0.32780 0.32844 0.32897 Eigenvalues --- 0.33139 0.33429 0.34085 0.34998 0.35003 Eigenvalues --- 0.38889 0.58409 RFO step: Lambda=-1.59244057D-02 EMin= 5.07399766D-03 Quartic linear search produced a step of 1.43453. Iteration 1 RMS(Cart)= 0.08647082 RMS(Int)= 0.04419131 Iteration 2 RMS(Cart)= 0.02876920 RMS(Int)= 0.02203948 Iteration 3 RMS(Cart)= 0.00300659 RMS(Int)= 0.02185442 Iteration 4 RMS(Cart)= 0.00015781 RMS(Int)= 0.02185392 Iteration 5 RMS(Cart)= 0.00001324 RMS(Int)= 0.02185392 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.02185392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82524 -0.00014 -0.00830 0.01354 -0.00340 2.82184 R2 2.51421 0.00286 -0.03019 0.03896 0.00218 2.51640 R3 2.05965 0.00097 0.00478 0.00151 0.00628 2.06593 R4 2.86367 0.00599 -0.07231 0.10858 0.03652 2.90019 R5 2.10040 0.00104 0.00058 0.00618 0.00676 2.10716 R6 2.09225 0.00214 -0.00293 0.01671 0.01378 2.10603 R7 3.13186 -0.04336 -0.20369 -0.12811 -0.32715 2.80472 R8 2.06842 -0.00530 -0.08782 0.04246 -0.04536 2.02306 R9 2.17166 -0.00730 -0.07355 0.00671 -0.06683 2.10483 R10 2.88146 -0.00034 0.01354 -0.01487 0.00611 2.88757 R11 2.27819 -0.01548 -0.09616 -0.03583 -0.13199 2.14620 R12 2.03539 -0.00131 -0.03581 0.02757 -0.00824 2.02715 R13 2.82712 -0.00007 -0.04298 0.04102 0.00007 2.82718 R14 2.10052 0.00089 0.00477 0.00150 0.00627 2.10679 R15 2.09368 0.00070 -0.00191 0.00625 0.00433 2.09801 R16 2.06156 0.00095 0.00588 0.00024 0.00612 2.06768 A1 2.18632 -0.00484 -0.01664 -0.01381 -0.04458 2.14174 A2 1.99160 0.00207 0.01266 -0.00272 0.01721 2.00880 A3 2.10507 0.00275 0.00374 0.01652 0.02705 2.13212 A4 2.00160 0.00235 0.03659 -0.01599 0.02278 2.02438 A5 1.89279 -0.00127 0.00570 -0.01247 -0.01545 1.87734 A6 1.91162 -0.00107 -0.01565 -0.01017 -0.01922 1.89240 A7 1.91039 0.00065 0.00723 0.01178 0.01592 1.92631 A8 1.88804 -0.00057 -0.03841 0.04174 0.00492 1.89296 A9 1.85380 -0.00027 0.00284 -0.01507 -0.01214 1.84166 A10 2.06383 -0.00124 -0.02812 0.00629 -0.04080 2.02303 A11 1.96689 0.00796 0.07114 0.01027 0.03204 1.99893 A12 1.85622 -0.00259 -0.02385 0.01593 -0.00493 1.85129 A13 2.10476 -0.01372 -0.15291 -0.03698 -0.18252 1.92224 A14 1.56392 0.01557 0.23810 0.03106 0.27353 1.83745 A15 1.81160 -0.00244 -0.01663 -0.01393 -0.00331 1.80829 A16 2.04584 0.00875 0.05520 0.03754 0.04325 2.08910 A17 1.41135 0.01638 0.24236 0.10271 0.35943 1.77078 A18 2.25956 -0.02049 -0.15326 -0.07309 -0.22625 2.03331 A19 1.75036 -0.00010 0.04436 -0.01657 -0.00611 1.74425 A20 1.97618 0.01075 0.11710 0.02823 0.05644 2.03262 A21 1.62939 -0.00412 -0.03482 0.01419 0.04126 1.67065 A22 1.99850 0.00087 0.01801 0.00278 0.02572 2.02422 A23 1.92315 0.00015 -0.00670 0.00066 -0.01135 1.91180 A24 1.89674 -0.00076 0.01552 -0.03021 -0.01300 1.88374 A25 1.86612 -0.00012 0.01515 0.01552 0.02281 1.88893 A26 1.92319 -0.00003 -0.03975 0.01544 -0.01957 1.90362 A27 1.85045 -0.00017 -0.00424 -0.00379 -0.00728 1.84317 A28 2.19812 -0.00568 -0.04126 -0.00470 -0.04973 2.14838 A29 2.09824 0.00291 0.02084 0.00395 0.02675 2.12499 A30 1.98627 0.00276 0.02095 0.00076 0.02327 2.00954 D1 -0.27428 -0.00093 -0.03580 0.01507 -0.01719 -0.29146 D2 1.86671 0.00058 0.00203 0.00985 0.00757 1.87428 D3 -2.40046 -0.00102 0.00015 -0.02045 -0.02475 -2.42521 D4 2.84563 -0.00179 -0.05409 0.01490 -0.02961 2.81603 D5 -1.29657 -0.00028 -0.01626 0.00968 -0.00485 -1.30142 D6 0.71944 -0.00188 -0.01813 -0.02063 -0.03717 0.68227 D7 -0.03048 -0.00283 -0.06292 -0.00836 -0.05641 -0.08689 D8 3.07278 -0.00303 -0.04647 -0.00798 -0.04443 3.02835 D9 3.13411 -0.00191 -0.04356 -0.00792 -0.04292 3.09119 D10 -0.04581 -0.00210 -0.02711 -0.00754 -0.03095 -0.07676 D11 0.27072 0.01123 0.20834 0.04112 0.24067 0.51139 D12 2.85930 -0.00496 -0.05431 -0.00550 -0.07947 2.77983 D13 -1.45017 -0.00541 -0.05195 -0.00778 -0.07022 -1.52039 D14 -1.86074 0.01073 0.17076 0.05971 0.23197 -1.62877 D15 0.72784 -0.00546 -0.09189 0.01308 -0.08818 0.63966 D16 2.70156 -0.00591 -0.08953 0.01081 -0.07893 2.62263 D17 2.40970 0.01102 0.18465 0.04854 0.23515 2.64485 D18 -1.28491 -0.00517 -0.07800 0.00191 -0.08499 -1.36990 D19 0.68881 -0.00562 -0.07564 -0.00036 -0.07574 0.61306 D20 -0.00999 -0.01562 -0.29783 -0.08748 -0.37278 -0.38277 D21 1.68181 -0.00844 -0.14386 -0.05871 -0.16983 1.51199 D22 -3.08616 0.00405 0.09872 0.06064 0.10217 -2.98400 D23 -2.55363 -0.00554 -0.06838 -0.05385 -0.13382 -2.68745 D24 -0.86183 0.00164 0.08560 -0.02507 0.06914 -0.79269 D25 0.65339 0.01413 0.32818 0.09427 0.34113 0.99452 D26 1.88226 -0.01002 -0.19659 -0.05059 -0.22550 1.65676 D27 -2.70912 -0.00284 -0.04261 -0.02182 -0.02255 -2.73167 D28 -1.19391 0.00965 0.19997 0.09752 0.24945 -0.94447 D29 -0.26624 0.01062 0.19776 0.08355 0.29374 0.02749 D30 -2.37038 0.01005 0.17069 0.06092 0.25411 -2.11628 D31 1.89228 0.01061 0.17057 0.08237 0.27605 2.16833 D32 -1.74883 -0.00908 -0.09778 -0.02965 -0.13301 -1.88184 D33 2.43021 -0.00965 -0.12484 -0.05227 -0.17264 2.25757 D34 0.40969 -0.00909 -0.12496 -0.03082 -0.15069 0.25900 D35 2.82040 -0.00708 -0.10377 -0.04479 -0.19147 2.62892 D36 0.71626 -0.00764 -0.13084 -0.06741 -0.23110 0.48515 D37 -1.30427 -0.00709 -0.13096 -0.04596 -0.20916 -1.51342 D38 0.31179 -0.00385 -0.04925 -0.04299 -0.08656 0.22523 D39 -2.79361 -0.00369 -0.06492 -0.04342 -0.09800 -2.89161 D40 2.44723 -0.00319 -0.03548 -0.02897 -0.06626 2.38097 D41 -0.65817 -0.00302 -0.05115 -0.02941 -0.07770 -0.73587 D42 -1.83251 -0.00346 -0.05222 -0.01718 -0.07260 -1.90511 D43 1.34528 -0.00329 -0.06789 -0.01761 -0.08404 1.26124 Item Value Threshold Converged? Maximum Force 0.043362 0.000450 NO RMS Force 0.008149 0.000300 NO Maximum Displacement 0.457054 0.001800 NO RMS Displacement 0.098690 0.001200 NO Predicted change in Energy=-6.987210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822047 0.818909 -0.039025 2 6 0 -0.001045 -0.427580 0.006013 3 6 0 -0.697654 -1.671508 0.574101 4 6 0 -2.168540 -1.733921 0.385890 5 6 0 -2.955449 -0.447461 0.139537 6 6 0 -2.149163 0.810848 0.070094 7 1 0 -0.249803 -2.601040 0.288632 8 1 0 0.365815 -0.626409 -1.028028 9 1 0 0.911865 -0.226375 0.612761 10 1 0 -2.726823 1.737478 0.139854 11 1 0 -0.251659 1.746607 -0.135034 12 1 0 -2.244419 -2.210071 -0.642400 13 1 0 -2.684691 -2.517953 0.905137 14 1 0 -3.726672 -0.324001 0.935084 15 1 0 -3.520783 -0.568783 -0.808230 16 1 0 -0.544154 -1.634361 1.676674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493254 0.000000 3 C 2.567795 1.534713 0.000000 4 C 2.917283 2.559076 1.484192 0.000000 5 C 2.487365 2.957487 2.604760 1.528036 0.000000 6 C 1.331619 2.480367 2.919416 2.564362 1.496082 7 H 3.482940 2.205830 1.070558 2.107820 3.461308 8 H 2.116149 1.115060 2.188610 3.106236 3.525057 9 H 2.126944 1.114463 2.163435 3.437013 3.902427 10 H 2.122249 3.483569 3.990899 3.524602 2.196867 11 H 1.093245 2.193124 3.519274 4.007477 3.492822 12 H 3.400283 2.937762 2.040199 1.135719 2.055185 13 H 3.936436 3.518528 2.185034 1.072723 2.224048 14 H 3.269859 3.841120 3.334822 2.171926 1.114864 15 H 3.130582 3.615452 3.331201 2.147564 1.110218 16 H 3.006556 2.131289 1.113826 2.077177 3.096105 6 7 8 9 10 6 C 0.000000 7 H 3.911049 0.000000 8 H 3.097853 2.451886 0.000000 9 H 3.277225 2.663375 1.774932 0.000000 10 H 1.094167 4.998050 4.064027 4.161779 0.000000 11 H 2.125616 4.368242 2.609582 2.409490 2.490398 12 H 3.105265 2.235659 3.077340 3.933524 4.053119 13 H 3.473471 2.513099 4.076844 4.274579 4.323901 14 H 2.127116 4.206118 4.549034 4.650747 2.425239 15 H 2.134520 4.004059 3.893235 4.667422 2.616882 16 H 3.337094 1.716908 3.026453 2.287865 4.300599 11 12 13 14 15 11 H 0.000000 12 H 4.459128 0.000000 13 H 5.018772 1.638140 0.000000 14 H 4.184291 2.871026 2.429001 0.000000 15 H 4.062191 2.085769 2.726525 1.772414 0.000000 16 H 3.846919 2.932653 2.440882 3.520713 4.021260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690351 1.318208 -0.003262 2 6 0 -1.469247 0.054088 0.155256 3 6 0 -0.723642 -1.242732 -0.187783 4 6 0 0.745463 -1.221147 0.022193 5 6 0 1.485911 0.115100 0.055005 6 6 0 0.637823 1.338186 -0.096873 7 1 0 -1.145059 -2.125883 0.246436 8 1 0 -1.845093 0.019764 1.204504 9 1 0 -2.378917 0.118130 -0.485389 10 1 0 1.185775 2.259377 -0.316775 11 1 0 -1.292256 2.228334 -0.070843 12 1 0 0.821250 -1.514168 1.116841 13 1 0 1.294901 -2.063002 -0.352151 14 1 0 2.264696 0.129502 -0.742622 15 1 0 2.040421 0.175114 1.014954 16 1 0 -0.861468 -1.397391 -1.282174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6242490 4.6081930 2.4745019 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3011527199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000483 -0.008311 0.001060 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.139670058106E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0007 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 0.002215157 0.001663893 0.004479563 2 6 0.009839154 -0.003017055 -0.010446763 3 6 0.013941858 0.023882392 0.039783096 4 6 -0.020658163 -0.009145285 -0.063414592 5 6 -0.008170663 0.007749097 0.018372304 6 6 -0.004150839 0.001575727 0.001241376 7 1 0.011709656 -0.011563929 -0.010286905 8 1 -0.000639274 -0.001773041 0.001440918 9 1 -0.000525227 -0.001233137 -0.001419552 10 1 0.000672466 -0.002461279 -0.003158882 11 1 -0.001293152 -0.001930080 0.000451124 12 1 -0.002052984 -0.005174691 -0.003933524 13 1 -0.005690517 -0.000182384 0.022485556 14 1 0.000672308 -0.000688239 -0.000708360 15 1 -0.001000549 0.002362339 -0.000342821 16 1 0.005130769 -0.000064328 0.005457460 ------------------------------------------------------------------- Cartesian Forces: Max 0.063414592 RMS 0.013435453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037072038 RMS 0.005708123 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.29D-02 DEPred=-6.99D-02 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 1.4270D+00 3.7462D+00 Trust test= 7.58D-01 RLast= 1.25D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00802 0.01379 0.01564 0.01869 Eigenvalues --- 0.02349 0.03013 0.03189 0.03783 0.05241 Eigenvalues --- 0.05481 0.05619 0.06154 0.07984 0.09597 Eigenvalues --- 0.09960 0.10096 0.10651 0.11958 0.12707 Eigenvalues --- 0.13899 0.15996 0.16002 0.20925 0.21321 Eigenvalues --- 0.21997 0.28354 0.29270 0.31553 0.32355 Eigenvalues --- 0.32521 0.32544 0.32811 0.32848 0.32899 Eigenvalues --- 0.33125 0.33795 0.34952 0.35003 0.35608 Eigenvalues --- 0.41149 0.58614 RFO step: Lambda=-1.71392194D-02 EMin= 4.92505180D-03 Quartic linear search produced a step of 0.09499. Iteration 1 RMS(Cart)= 0.03834659 RMS(Int)= 0.00414184 Iteration 2 RMS(Cart)= 0.00288480 RMS(Int)= 0.00303991 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00303988 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00303988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82184 0.00383 -0.00032 0.00737 0.00596 2.82780 R2 2.51640 0.00663 0.00021 0.00647 0.00575 2.52215 R3 2.06593 -0.00235 0.00060 -0.00637 -0.00577 2.06017 R4 2.90019 -0.00024 0.00347 -0.01411 -0.01059 2.88960 R5 2.10716 -0.00123 0.00064 -0.00416 -0.00352 2.10364 R6 2.10603 -0.00143 0.00131 -0.00578 -0.00447 2.10156 R7 2.80472 0.03707 -0.03108 0.10320 0.07280 2.87751 R8 2.02306 0.01768 -0.00431 0.04547 0.04116 2.06422 R9 2.10483 0.00611 -0.00635 0.01491 0.00857 2.11339 R10 2.88757 0.00616 0.00058 0.02615 0.02775 2.91532 R11 2.14620 0.00587 -0.01254 0.01377 0.00124 2.14743 R12 2.02715 0.01376 -0.00078 0.03680 0.03602 2.06317 R13 2.82718 0.00014 0.00001 -0.00388 -0.00376 2.82342 R14 2.10679 -0.00105 0.00060 -0.00297 -0.00237 2.10441 R15 2.09801 0.00054 0.00041 0.00088 0.00129 2.09930 R16 2.06768 -0.00264 0.00058 -0.00701 -0.00643 2.06125 A1 2.14174 0.00567 -0.00423 0.01717 0.01056 2.15230 A2 2.00880 -0.00279 0.00163 -0.00683 -0.00400 2.00481 A3 2.13212 -0.00288 0.00257 -0.01023 -0.00649 2.12563 A4 2.02438 -0.00459 0.00216 -0.02477 -0.02393 2.00046 A5 1.87734 0.00372 -0.00147 0.03093 0.02971 1.90705 A6 1.89240 0.00118 -0.00183 0.00275 0.00118 1.89358 A7 1.92631 0.00025 0.00151 -0.00288 -0.00118 1.92513 A8 1.89296 0.00038 0.00047 -0.00556 -0.00451 1.88845 A9 1.84166 -0.00060 -0.00115 0.00193 0.00050 1.84215 A10 2.02303 -0.00135 -0.00388 -0.01160 -0.01928 2.00375 A11 1.99893 -0.00551 0.00304 -0.05388 -0.05511 1.94381 A12 1.85129 -0.00004 -0.00047 0.01925 0.01895 1.87025 A13 1.92224 0.00273 -0.01734 0.00111 -0.01867 1.90358 A14 1.83745 0.00485 0.02598 0.04589 0.07237 1.90983 A15 1.80829 0.00038 -0.00031 0.01363 0.01520 1.82349 A16 2.08910 -0.00338 0.00411 -0.02595 -0.03335 2.05575 A17 1.77078 0.00434 0.03414 0.01960 0.05512 1.82590 A18 2.03331 -0.00017 -0.02149 -0.03857 -0.07021 1.96310 A19 1.74425 0.00474 -0.00058 0.10132 0.09944 1.84369 A20 2.03262 -0.00232 0.00536 -0.03598 -0.04857 1.98405 A21 1.67065 0.00201 0.00392 0.06909 0.07999 1.75065 A22 2.02422 -0.00298 0.00244 -0.01081 -0.00767 2.01655 A23 1.91180 0.00172 -0.00108 0.01247 0.01139 1.92319 A24 1.88374 0.00144 -0.00123 0.00971 0.00782 1.89156 A25 1.88893 0.00138 0.00217 0.00840 0.00966 1.89859 A26 1.90362 -0.00067 -0.00186 -0.01708 -0.01845 1.88517 A27 1.84317 -0.00074 -0.00069 -0.00228 -0.00290 1.84027 A28 2.14838 0.00405 -0.00472 0.01334 0.00753 2.15592 A29 2.12499 -0.00153 0.00254 -0.00355 -0.00064 2.12435 A30 2.00954 -0.00249 0.00221 -0.00919 -0.00662 2.00292 D1 -0.29146 -0.00132 -0.00163 -0.02229 -0.02302 -0.31448 D2 1.87428 -0.00128 0.00072 -0.01890 -0.01819 1.85609 D3 -2.42521 0.00047 -0.00235 0.00024 -0.00170 -2.42691 D4 2.81603 -0.00163 -0.00281 -0.01882 -0.02091 2.79512 D5 -1.30142 -0.00158 -0.00046 -0.01543 -0.01608 -1.31750 D6 0.68227 0.00016 -0.00353 0.00370 0.00041 0.68269 D7 -0.08689 -0.00217 -0.00536 -0.01426 -0.01913 -0.10602 D8 3.02835 -0.00096 -0.00422 0.01475 0.01038 3.03873 D9 3.09119 -0.00186 -0.00408 -0.01809 -0.02146 3.06972 D10 -0.07676 -0.00065 -0.00294 0.01093 0.00805 -0.06871 D11 0.51139 0.00461 0.02286 0.09800 0.12002 0.63141 D12 2.77983 0.00174 -0.00755 0.03328 0.02564 2.80547 D13 -1.52039 -0.00064 -0.00667 0.03415 0.02695 -1.49344 D14 -1.62877 0.00287 0.02204 0.07745 0.09922 -1.52955 D15 0.63966 0.00000 -0.00838 0.01273 0.00485 0.64451 D16 2.62263 -0.00238 -0.00750 0.01359 0.00616 2.62878 D17 2.64485 0.00324 0.02234 0.07986 0.10181 2.74666 D18 -1.36990 0.00037 -0.00807 0.01513 0.00744 -1.36247 D19 0.61306 -0.00202 -0.00720 0.01600 0.00875 0.62181 D20 -0.38277 -0.00949 -0.03541 -0.15173 -0.18474 -0.56751 D21 1.51199 -0.00217 -0.01613 -0.02547 -0.03941 1.47257 D22 -2.98400 0.00253 0.00971 0.05343 0.05724 -2.92676 D23 -2.68745 -0.00293 -0.01271 -0.06386 -0.07516 -2.76261 D24 -0.79269 0.00439 0.00657 0.06241 0.07017 -0.72252 D25 0.99452 0.00909 0.03240 0.14130 0.16681 1.16133 D26 1.65676 -0.00697 -0.02142 -0.10289 -0.12109 1.53567 D27 -2.73167 0.00035 -0.00214 0.02337 0.02424 -2.70743 D28 -0.94447 0.00504 0.02370 0.10226 0.12089 -0.82358 D29 0.02749 0.00702 0.02790 0.11767 0.14409 0.17158 D30 -2.11628 0.00598 0.02414 0.10434 0.12761 -1.98866 D31 2.16833 0.00519 0.02622 0.09536 0.12076 2.28909 D32 -1.88184 -0.00010 -0.01263 0.03639 0.02293 -1.85891 D33 2.25757 -0.00114 -0.01640 0.02306 0.00646 2.26403 D34 0.25900 -0.00193 -0.01431 0.01408 -0.00039 0.25860 D35 2.62892 -0.00435 -0.01819 -0.08819 -0.10704 2.52188 D36 0.48515 -0.00538 -0.02195 -0.10152 -0.12352 0.36163 D37 -1.51342 -0.00617 -0.01987 -0.11050 -0.13037 -1.64379 D38 0.22523 -0.00202 -0.00822 -0.03625 -0.04505 0.18018 D39 -2.89161 -0.00315 -0.00931 -0.06356 -0.07276 -2.96437 D40 2.38097 -0.00077 -0.00629 -0.02076 -0.02771 2.35326 D41 -0.73587 -0.00191 -0.00738 -0.04806 -0.05542 -0.79129 D42 -1.90511 -0.00126 -0.00690 -0.02786 -0.03566 -1.94077 D43 1.26124 -0.00240 -0.00798 -0.05516 -0.06337 1.19786 Item Value Threshold Converged? Maximum Force 0.037072 0.000450 NO RMS Force 0.005708 0.000300 NO Maximum Displacement 0.164624 0.001800 NO RMS Displacement 0.038647 0.001200 NO Predicted change in Energy=-1.155621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823514 0.808687 -0.035897 2 6 0 0.007070 -0.435481 0.001712 3 6 0 -0.693557 -1.650928 0.609979 4 6 0 -2.180617 -1.753206 0.298775 5 6 0 -2.974394 -0.439779 0.141252 6 6 0 -2.152640 0.806788 0.085551 7 1 0 -0.202721 -2.581579 0.316422 8 1 0 0.364238 -0.669887 -1.026248 9 1 0 0.924108 -0.229599 0.596197 10 1 0 -2.723959 1.733776 0.149257 11 1 0 -0.257646 1.734684 -0.140027 12 1 0 -2.226860 -2.262599 -0.715978 13 1 0 -2.685695 -2.499518 0.915138 14 1 0 -3.720642 -0.340898 0.961897 15 1 0 -3.570106 -0.500612 -0.794446 16 1 0 -0.548288 -1.595470 1.717476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496408 0.000000 3 C 2.546321 1.529111 0.000000 4 C 2.918395 2.571113 1.522714 0.000000 5 C 2.493258 2.984731 2.624654 1.542720 0.000000 6 C 1.334664 2.492912 2.905911 2.569011 1.494092 7 H 3.464595 2.179172 1.092340 2.144432 3.507160 8 H 2.139563 1.113200 2.181424 3.066848 3.544357 9 H 2.128794 1.112096 2.153417 3.471190 3.930581 10 H 2.121736 3.490840 3.973792 3.532225 2.187949 11 H 1.090193 2.190840 3.494982 4.006962 3.491150 12 H 3.444516 2.973867 2.117386 1.136373 2.148564 13 H 3.913618 3.513628 2.186742 1.091783 2.219183 14 H 3.272689 3.850551 3.317118 2.192264 1.113608 15 H 3.135830 3.665284 3.401496 2.166749 1.110902 16 H 2.988316 2.144258 1.118359 2.168431 3.115461 6 7 8 9 10 6 C 0.000000 7 H 3.916187 0.000000 8 H 3.122713 2.403908 0.000000 9 H 3.286523 2.622942 1.771901 0.000000 10 H 1.090766 5.000688 4.086119 4.166892 0.000000 11 H 2.121999 4.340678 2.637060 2.407691 2.483221 12 H 3.173184 2.294502 3.057252 3.972844 4.119072 13 H 3.450221 2.555457 4.051990 4.276089 4.302187 14 H 2.131619 4.220552 4.554909 4.660454 2.440908 15 H 2.119647 4.111416 3.944801 4.712250 2.568858 16 H 3.317825 1.747793 3.036021 2.300178 4.275129 11 12 13 14 15 11 H 0.000000 12 H 4.493083 0.000000 13 H 4.993722 1.710907 0.000000 14 H 4.185047 2.956279 2.394356 0.000000 15 H 4.049347 2.216995 2.774975 1.770004 0.000000 16 H 3.824227 3.030571 2.455516 3.494092 4.079197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522215 1.384416 0.009724 2 6 0 -1.461199 0.230130 0.168376 3 6 0 -0.879576 -1.124554 -0.237487 4 6 0 0.596028 -1.310063 0.089371 5 6 0 1.506007 -0.065359 0.038024 6 6 0 0.799838 1.243319 -0.106878 7 1 0 -1.448130 -1.948787 0.199083 8 1 0 -1.825423 0.194748 1.219710 9 1 0 -2.363272 0.421169 -0.453337 10 1 0 1.451005 2.093098 -0.315754 11 1 0 -1.001643 2.362471 -0.035858 12 1 0 0.608798 -1.654334 1.172264 13 1 0 1.024785 -2.187106 -0.399458 14 1 0 2.248107 -0.165513 -0.786221 15 1 0 2.105184 -0.030718 0.972846 16 1 0 -1.032713 -1.232361 -1.340054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282180 4.5241064 2.4675471 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8780566214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998051 -0.002242 -0.001062 0.062347 Ang= -7.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.127894198337E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547198 0.000517318 0.002900912 2 6 0.005600146 0.000739073 -0.006148047 3 6 -0.002875364 0.008195401 0.020245321 4 6 -0.002745506 -0.005388076 -0.033922020 5 6 -0.000733787 -0.004388474 0.010033012 6 6 0.000910653 0.000440162 -0.000222095 7 1 0.004616185 -0.004637804 -0.003560227 8 1 -0.001616862 0.000296404 0.000842772 9 1 0.000911752 -0.000153514 -0.001238227 10 1 0.000264451 -0.000564538 -0.002171938 11 1 -0.000430047 -0.000495287 0.000568058 12 1 -0.001120941 0.003870574 0.004955027 13 1 -0.002147009 0.003384953 0.010117766 14 1 0.001988921 -0.001615451 -0.000567515 15 1 -0.000775775 0.000002869 0.000095249 16 1 -0.002394015 -0.000203610 -0.001928047 ------------------------------------------------------------------- Cartesian Forces: Max 0.033922020 RMS 0.006639788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006982346 RMS 0.002140860 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.27D-02 DEPred=-1.16D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 2.4000D+00 1.6637D+00 Trust test= 1.10D+00 RLast= 5.55D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00806 0.01376 0.01593 0.01857 Eigenvalues --- 0.02209 0.03120 0.03371 0.03883 0.05246 Eigenvalues --- 0.05458 0.05663 0.06106 0.07799 0.09265 Eigenvalues --- 0.09806 0.09993 0.10567 0.11683 0.11941 Eigenvalues --- 0.13437 0.16001 0.16004 0.20185 0.20721 Eigenvalues --- 0.21993 0.28630 0.29424 0.31307 0.32167 Eigenvalues --- 0.32509 0.32598 0.32745 0.32844 0.32903 Eigenvalues --- 0.33061 0.33206 0.34977 0.35003 0.36848 Eigenvalues --- 0.40049 0.58341 RFO step: Lambda=-4.91787441D-03 EMin= 4.97569025D-03 Quartic linear search produced a step of 0.63108. Iteration 1 RMS(Cart)= 0.04916197 RMS(Int)= 0.00546977 Iteration 2 RMS(Cart)= 0.00434164 RMS(Int)= 0.00424530 Iteration 3 RMS(Cart)= 0.00002644 RMS(Int)= 0.00424522 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00424522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82780 -0.00021 0.00376 -0.00728 -0.00424 2.82356 R2 2.52215 0.00068 0.00363 -0.00514 -0.00202 2.52013 R3 2.06017 -0.00070 -0.00364 -0.00033 -0.00397 2.05620 R4 2.88960 0.00388 -0.00668 0.01504 0.00833 2.89793 R5 2.10364 -0.00136 -0.00222 -0.00502 -0.00724 2.09640 R6 2.10156 0.00006 -0.00282 0.00170 -0.00113 2.10043 R7 2.87751 0.00582 0.04594 -0.04178 0.00446 2.88197 R8 2.06422 0.00698 0.02598 0.00600 0.03198 2.09620 R9 2.11339 -0.00223 0.00541 -0.02559 -0.02019 2.09321 R10 2.91532 -0.00678 0.01751 -0.04033 -0.02211 2.89321 R11 2.14743 -0.00611 0.00078 -0.04780 -0.04702 2.10041 R12 2.06317 0.00439 0.02273 0.00378 0.02651 2.08968 R13 2.82342 0.00159 -0.00237 0.00559 0.00340 2.82683 R14 2.10441 -0.00189 -0.00150 -0.00739 -0.00889 2.09552 R15 2.09930 0.00034 0.00082 0.00089 0.00170 2.10100 R16 2.06125 -0.00075 -0.00406 -0.00019 -0.00425 2.05700 A1 2.15230 0.00044 0.00666 -0.01132 -0.00758 2.14472 A2 2.00481 -0.00010 -0.00252 0.00718 0.00605 2.01086 A3 2.12563 -0.00035 -0.00410 0.00457 0.00186 2.12749 A4 2.00046 -0.00333 -0.01510 -0.01573 -0.03381 1.96665 A5 1.90705 0.00161 0.01875 -0.00885 0.01097 1.91802 A6 1.89358 0.00031 0.00075 0.00681 0.00809 1.90167 A7 1.92513 0.00056 -0.00074 0.00183 0.00142 1.92655 A8 1.88845 0.00159 -0.00285 0.01556 0.01406 1.90251 A9 1.84215 -0.00054 0.00031 0.00225 0.00202 1.84418 A10 2.00375 0.00062 -0.01217 -0.00224 -0.01950 1.98425 A11 1.94381 -0.00241 -0.03478 -0.00863 -0.04462 1.89919 A12 1.87025 0.00157 0.01196 0.02239 0.03548 1.90573 A13 1.90358 0.00026 -0.01178 -0.00249 -0.01699 1.88659 A14 1.90983 -0.00072 0.04567 -0.01972 0.02693 1.93675 A15 1.82349 0.00073 0.00959 0.01206 0.02226 1.84575 A16 2.05575 -0.00083 -0.02104 -0.01374 -0.04983 2.00592 A17 1.82590 0.00294 0.03478 0.05875 0.09432 1.92022 A18 1.96310 -0.00058 -0.04431 -0.02528 -0.09050 1.87260 A19 1.84369 0.00052 0.06275 0.01243 0.07685 1.92054 A20 1.98405 -0.00291 -0.03065 -0.04984 -0.10234 1.88170 A21 1.75065 0.00227 0.05048 0.04609 0.10520 1.85585 A22 2.01655 -0.00016 -0.00484 0.00650 0.00112 2.01767 A23 1.92319 -0.00061 0.00719 -0.01851 -0.01047 1.91272 A24 1.89156 -0.00047 0.00494 -0.00624 -0.00201 1.88955 A25 1.89859 0.00095 0.00610 0.00812 0.01364 1.91224 A26 1.88517 0.00015 -0.01164 0.00689 -0.00383 1.88134 A27 1.84027 0.00017 -0.00183 0.00347 0.00154 1.84180 A28 2.15592 0.00166 0.00475 0.00093 0.00394 2.15985 A29 2.12435 -0.00091 -0.00041 -0.00216 -0.00185 2.12250 A30 2.00292 -0.00075 -0.00418 0.00123 -0.00225 2.00067 D1 -0.31448 0.00016 -0.01453 -0.02069 -0.03376 -0.34824 D2 1.85609 -0.00028 -0.01148 -0.03688 -0.04795 1.80813 D3 -2.42691 0.00010 -0.00107 -0.03523 -0.03518 -2.46209 D4 2.79512 -0.00007 -0.01319 -0.00550 -0.01800 2.77711 D5 -1.31750 -0.00051 -0.01015 -0.02170 -0.03220 -1.34970 D6 0.68269 -0.00013 0.00026 -0.02005 -0.01942 0.66327 D7 -0.10602 -0.00023 -0.01207 0.02376 0.01163 -0.09439 D8 3.03873 -0.00005 0.00655 0.02355 0.02913 3.06786 D9 3.06972 0.00001 -0.01354 0.00754 -0.00522 3.06451 D10 -0.06871 0.00019 0.00508 0.00732 0.01229 -0.05643 D11 0.63141 0.00186 0.07574 0.06036 0.13573 0.76714 D12 2.80547 0.00070 0.01618 0.04804 0.06508 2.87054 D13 -1.49344 0.00123 0.01701 0.07059 0.08757 -1.40587 D14 -1.52955 0.00178 0.06262 0.08253 0.14505 -1.38450 D15 0.64451 0.00062 0.00306 0.07021 0.07440 0.71891 D16 2.62878 0.00114 0.00389 0.09275 0.09690 2.72568 D17 2.74666 0.00123 0.06425 0.07013 0.13384 2.88050 D18 -1.36247 0.00008 0.00469 0.05781 0.06319 -1.29927 D19 0.62181 0.00060 0.00552 0.08036 0.08569 0.70750 D20 -0.56751 -0.00443 -0.11659 -0.09174 -0.20427 -0.77178 D21 1.47257 -0.00211 -0.02487 -0.04127 -0.06516 1.40741 D22 -2.92676 0.00180 0.03612 0.03224 0.06285 -2.86391 D23 -2.76261 -0.00189 -0.04743 -0.07646 -0.11966 -2.88227 D24 -0.72252 0.00043 0.04428 -0.02599 0.01944 -0.70308 D25 1.16133 0.00434 0.10527 0.04752 0.14745 1.30878 D26 1.53567 -0.00250 -0.07642 -0.07894 -0.15124 1.38442 D27 -2.70743 -0.00019 0.01530 -0.02847 -0.01214 -2.71957 D28 -0.82358 0.00373 0.07629 0.04504 0.11587 -0.70771 D29 0.17158 0.00338 0.09093 0.08422 0.16975 0.34133 D30 -1.98866 0.00273 0.08053 0.08355 0.15916 -1.82950 D31 2.28909 0.00312 0.07621 0.09284 0.16401 2.45310 D32 -1.85891 -0.00024 0.01447 0.00860 0.02121 -1.83769 D33 2.26403 -0.00090 0.00407 0.00793 0.01063 2.27466 D34 0.25860 -0.00051 -0.00025 0.01722 0.01547 0.27408 D35 2.52188 -0.00191 -0.06755 -0.03047 -0.09346 2.42843 D36 0.36163 -0.00257 -0.07795 -0.03114 -0.10404 0.25759 D37 -1.64379 -0.00218 -0.08227 -0.02185 -0.09920 -1.74299 D38 0.18018 -0.00126 -0.02843 -0.04974 -0.07967 0.10050 D39 -2.96437 -0.00143 -0.04592 -0.04954 -0.09607 -3.06044 D40 2.35326 -0.00142 -0.01749 -0.06300 -0.08167 2.27159 D41 -0.79129 -0.00159 -0.03497 -0.06280 -0.09807 -0.88936 D42 -1.94077 -0.00066 -0.02251 -0.05126 -0.07492 -2.01569 D43 1.19786 -0.00083 -0.03999 -0.05106 -0.09132 1.10655 Item Value Threshold Converged? Maximum Force 0.006982 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.200454 0.001800 NO RMS Displacement 0.051111 0.001200 NO Predicted change in Energy=-4.833771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813748 0.804382 -0.026428 2 6 0 0.012879 -0.440083 -0.003642 3 6 0 -0.718308 -1.623923 0.641002 4 6 0 -2.169092 -1.765703 0.192699 5 6 0 -2.961493 -0.456472 0.147532 6 6 0 -2.141847 0.793732 0.094046 7 1 0 -0.183808 -2.560016 0.379268 8 1 0 0.334160 -0.698784 -1.033472 9 1 0 0.948981 -0.241472 0.561778 10 1 0 -2.717730 1.716159 0.142609 11 1 0 -0.253558 1.731057 -0.133216 12 1 0 -2.214219 -2.272487 -0.795504 13 1 0 -2.670744 -2.440134 0.911239 14 1 0 -3.653018 -0.410347 1.013172 15 1 0 -3.612970 -0.474401 -0.753224 16 1 0 -0.650706 -1.537129 1.743202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494163 0.000000 3 C 2.520165 1.533517 0.000000 4 C 2.913813 2.560627 1.525074 0.000000 5 C 2.496562 2.978256 2.576496 1.531021 0.000000 6 C 1.333594 2.484892 2.858440 2.561480 1.495891 7 H 3.446822 2.163197 1.109264 2.146414 3.492010 8 H 2.142741 1.109368 2.183445 2.984641 3.509247 9 H 2.132372 1.111501 2.167325 3.490254 3.938226 10 H 2.117796 3.482384 3.924568 3.525177 2.186269 11 H 1.088092 2.191262 3.474377 4.000352 3.492422 12 H 3.466975 2.990771 2.173001 1.111491 2.178450 13 H 3.854158 3.469732 2.133363 1.105809 2.145390 14 H 3.258495 3.804418 3.197468 2.170761 1.108904 15 H 3.162145 3.702679 3.412380 2.155694 1.111803 16 H 2.939532 2.166868 1.107676 2.182155 3.008940 6 7 8 9 10 6 C 0.000000 7 H 3.893956 0.000000 8 H 3.103146 2.393388 0.000000 9 H 3.292968 2.586922 1.769735 0.000000 10 H 1.088518 4.976188 4.065606 4.177654 0.000000 11 H 2.120344 4.322130 2.657067 2.412465 2.479606 12 H 3.193468 2.363330 3.004564 3.996632 4.128302 13 H 3.377193 2.546020 3.980408 4.249547 4.227029 14 H 2.139682 4.130173 4.491051 4.627166 2.480861 15 H 2.119017 4.170310 3.963423 4.753408 2.530321 16 H 3.221201 1.767656 3.063119 2.373496 4.173533 11 12 13 14 15 11 H 0.000000 12 H 4.506793 0.000000 13 H 4.932799 1.774681 0.000000 14 H 4.178055 2.967999 2.257274 0.000000 15 H 4.066215 2.278466 2.742688 1.768011 0.000000 16 H 3.789421 3.070888 2.363924 3.288839 4.017032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807948 1.238664 0.015380 2 6 0 -1.478234 -0.086676 0.178821 3 6 0 -0.601089 -1.254550 -0.288473 4 6 0 0.850010 -1.152512 0.169515 5 6 0 1.478217 0.235539 0.018868 6 6 0 0.513267 1.371532 -0.107953 7 1 0 -1.022405 -2.200180 0.109951 8 1 0 -1.779910 -0.229227 1.236823 9 1 0 -2.423709 -0.087657 -0.405566 10 1 0 0.974424 2.339885 -0.293685 11 1 0 -1.477097 2.096225 -0.012409 12 1 0 0.942492 -1.500324 1.221126 13 1 0 1.438940 -1.858833 -0.444557 14 1 0 2.170796 0.238210 -0.847155 15 1 0 2.114862 0.428399 0.909707 16 1 0 -0.663737 -1.338469 -1.391188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6765622 4.5382141 2.5062615 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2063808006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994386 -0.002363 0.000052 -0.105783 Ang= -12.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.296719750929E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001542805 0.001925111 0.000852426 2 6 0.003709818 -0.000064274 -0.000017093 3 6 0.007251685 -0.002486939 -0.001315215 4 6 -0.002449819 -0.003867696 0.001619590 5 6 -0.003475449 0.002451764 -0.001402916 6 6 -0.001919882 0.000704641 -0.000984700 7 1 0.001203255 -0.000234217 0.001587119 8 1 -0.001267481 0.000213791 -0.000370275 9 1 0.000338477 -0.000768007 -0.000905205 10 1 -0.000461329 0.000442866 -0.001091071 11 1 0.000097117 0.000411923 0.000766744 12 1 0.000924316 0.002535643 0.001733333 13 1 -0.002222254 -0.003829466 -0.000793106 14 1 0.000429624 0.000787902 0.000809463 15 1 -0.001437985 0.000630491 0.000006633 16 1 -0.002262899 0.001146467 -0.000495728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007251685 RMS 0.001940275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006385630 RMS 0.001313859 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.25D-03 DEPred=-4.83D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 2.7979D+00 1.9950D+00 Trust test= 8.78D-01 RLast= 6.65D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00758 0.01390 0.01622 0.01859 Eigenvalues --- 0.03012 0.03159 0.03668 0.04050 0.05237 Eigenvalues --- 0.05442 0.05702 0.06001 0.07431 0.08941 Eigenvalues --- 0.09541 0.09965 0.10134 0.10787 0.11777 Eigenvalues --- 0.13346 0.16000 0.16005 0.19205 0.19989 Eigenvalues --- 0.22001 0.29060 0.29112 0.30967 0.32064 Eigenvalues --- 0.32499 0.32588 0.32670 0.32845 0.32915 Eigenvalues --- 0.33001 0.33263 0.35002 0.35016 0.37162 Eigenvalues --- 0.39999 0.58339 RFO step: Lambda=-1.27183900D-03 EMin= 5.05057896D-03 Quartic linear search produced a step of -0.08291. Iteration 1 RMS(Cart)= 0.02137533 RMS(Int)= 0.00037640 Iteration 2 RMS(Cart)= 0.00030863 RMS(Int)= 0.00023725 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82356 0.00305 0.00035 0.00693 0.00730 2.83086 R2 2.52013 0.00350 0.00017 0.00484 0.00497 2.52510 R3 2.05620 0.00033 0.00033 0.00044 0.00077 2.05696 R4 2.89793 0.00205 -0.00069 0.00509 0.00444 2.90236 R5 2.09640 -0.00007 0.00060 -0.00133 -0.00073 2.09567 R6 2.10043 -0.00031 0.00009 -0.00127 -0.00118 2.09926 R7 2.88197 0.00639 -0.00037 0.02230 0.02198 2.90395 R8 2.09620 0.00040 -0.00265 0.00412 0.00147 2.09767 R9 2.09321 -0.00054 0.00167 -0.00321 -0.00153 2.09167 R10 2.89321 0.00600 0.00183 0.01404 0.01585 2.90906 R11 2.10041 -0.00273 0.00390 -0.01066 -0.00676 2.09365 R12 2.08968 0.00283 -0.00220 0.00925 0.00706 2.09673 R13 2.82683 0.00165 -0.00028 0.00596 0.00562 2.83245 R14 2.09552 0.00040 0.00074 -0.00029 0.00045 2.09597 R15 2.10100 0.00083 -0.00014 0.00228 0.00214 2.10315 R16 2.05700 0.00057 0.00035 0.00109 0.00145 2.05845 A1 2.14472 0.00069 0.00063 0.00061 0.00115 2.14587 A2 2.01086 -0.00018 -0.00050 0.00134 0.00077 2.01163 A3 2.12749 -0.00051 -0.00015 -0.00160 -0.00182 2.12567 A4 1.96665 -0.00006 0.00280 -0.00664 -0.00379 1.96285 A5 1.91802 -0.00033 -0.00091 -0.00961 -0.01062 1.90740 A6 1.90167 0.00045 -0.00067 0.01372 0.01303 1.91470 A7 1.92655 0.00007 -0.00012 -0.00511 -0.00532 1.92122 A8 1.90251 -0.00017 -0.00117 0.00665 0.00542 1.90793 A9 1.84418 0.00006 -0.00017 0.00203 0.00193 1.84611 A10 1.98425 0.00015 0.00162 -0.00610 -0.00430 1.97996 A11 1.89919 -0.00030 0.00370 -0.00278 0.00092 1.90011 A12 1.90573 0.00053 -0.00294 0.01006 0.00689 1.91262 A13 1.88659 0.00107 0.00141 0.01384 0.01541 1.90199 A14 1.93675 -0.00152 -0.00223 -0.02005 -0.02233 1.91442 A15 1.84575 0.00010 -0.00185 0.00620 0.00440 1.85015 A16 2.00592 -0.00013 0.00413 -0.00958 -0.00468 2.00125 A17 1.92022 -0.00050 -0.00782 -0.00369 -0.01163 1.90860 A18 1.87260 0.00109 0.00750 0.01122 0.01997 1.89257 A19 1.92054 -0.00056 -0.00637 0.00394 -0.00266 1.91788 A20 1.88170 0.00069 0.00849 -0.00533 0.00428 1.88599 A21 1.85585 -0.00054 -0.00872 0.00470 -0.00451 1.85134 A22 2.01767 -0.00070 -0.00009 -0.00275 -0.00295 2.01472 A23 1.91272 0.00069 0.00087 -0.00154 -0.00074 1.91198 A24 1.88955 0.00076 0.00017 0.01058 0.01081 1.90037 A25 1.91224 -0.00025 -0.00113 -0.00772 -0.00882 1.90342 A26 1.88134 -0.00020 0.00032 0.00256 0.00286 1.88420 A27 1.84180 -0.00027 -0.00013 -0.00058 -0.00071 1.84109 A28 2.15985 0.00069 -0.00033 0.00485 0.00442 2.16428 A29 2.12250 -0.00026 0.00015 -0.00218 -0.00199 2.12051 A30 2.00067 -0.00043 0.00019 -0.00252 -0.00230 1.99837 D1 -0.34824 -0.00034 0.00280 -0.03705 -0.03432 -0.38256 D2 1.80813 -0.00054 0.00398 -0.05553 -0.05154 1.75659 D3 -2.46209 -0.00040 0.00292 -0.05067 -0.04784 -2.50993 D4 2.77711 -0.00018 0.00149 -0.01268 -0.01119 2.76592 D5 -1.34970 -0.00038 0.00267 -0.03116 -0.02841 -1.37811 D6 0.66327 -0.00024 0.00161 -0.02630 -0.02471 0.63856 D7 -0.09439 0.00051 -0.00096 0.04532 0.04440 -0.04999 D8 3.06786 0.00048 -0.00242 0.03594 0.03360 3.10147 D9 3.06451 0.00033 0.00043 0.01932 0.01976 3.08427 D10 -0.05643 0.00030 -0.00102 0.00995 0.00897 -0.04746 D11 0.76714 -0.00075 -0.01125 0.02884 0.01757 0.78471 D12 2.87054 0.00050 -0.00540 0.04049 0.03504 2.90558 D13 -1.40587 0.00074 -0.00726 0.05177 0.04453 -1.36134 D14 -1.38450 -0.00033 -0.01203 0.04992 0.03786 -1.34664 D15 0.71891 0.00092 -0.00617 0.06157 0.05533 0.77424 D16 2.72568 0.00116 -0.00803 0.07284 0.06481 2.79050 D17 2.88050 -0.00034 -0.01110 0.04650 0.03541 2.91591 D18 -1.29927 0.00091 -0.00524 0.05815 0.05287 -1.24640 D19 0.70750 0.00115 -0.00710 0.06942 0.06236 0.76986 D20 -0.77178 0.00094 0.01694 -0.03031 -0.01367 -0.78545 D21 1.40741 -0.00033 0.00540 -0.03540 -0.03007 1.37734 D22 -2.86391 -0.00064 -0.00521 -0.02557 -0.03058 -2.89450 D23 -2.88227 0.00046 0.00992 -0.03265 -0.02301 -2.90527 D24 -0.70308 -0.00080 -0.00161 -0.03774 -0.03941 -0.74249 D25 1.30878 -0.00111 -0.01223 -0.02791 -0.03992 1.26886 D26 1.38442 0.00056 0.01254 -0.03721 -0.02482 1.35961 D27 -2.71957 -0.00071 0.00101 -0.04229 -0.04122 -2.76079 D28 -0.70771 -0.00102 -0.00961 -0.03247 -0.04173 -0.74944 D29 0.34133 -0.00065 -0.01407 0.03452 0.02076 0.36209 D30 -1.82950 -0.00035 -0.01320 0.04826 0.03537 -1.79413 D31 2.45310 -0.00080 -0.01360 0.04401 0.03071 2.48381 D32 -1.83769 0.00059 -0.00176 0.04361 0.04194 -1.79575 D33 2.27466 0.00089 -0.00088 0.05734 0.05656 2.33122 D34 0.27408 0.00044 -0.00128 0.05309 0.05190 0.32597 D35 2.42843 0.00115 0.00775 0.03890 0.04633 2.47476 D36 0.25759 0.00145 0.00863 0.05264 0.06095 0.31854 D37 -1.74299 0.00100 0.00822 0.04839 0.05629 -1.68670 D38 0.10050 -0.00039 0.00661 -0.04444 -0.03775 0.06275 D39 -3.06044 -0.00036 0.00797 -0.03566 -0.02764 -3.08808 D40 2.27159 -0.00020 0.00677 -0.05496 -0.04812 2.22347 D41 -0.88936 -0.00017 0.00813 -0.04618 -0.03801 -0.92736 D42 -2.01569 -0.00076 0.00621 -0.05823 -0.05196 -2.06765 D43 1.10655 -0.00073 0.00757 -0.04945 -0.04184 1.06470 Item Value Threshold Converged? Maximum Force 0.006386 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.061358 0.001800 NO RMS Displacement 0.021362 0.001200 NO Predicted change in Energy=-7.044683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809939 0.806088 -0.013532 2 6 0 0.019225 -0.441489 -0.002944 3 6 0 -0.710483 -1.625584 0.648459 4 6 0 -2.169344 -1.772576 0.188484 5 6 0 -2.966705 -0.456305 0.150731 6 6 0 -2.142604 0.793854 0.083199 7 1 0 -0.161157 -2.560453 0.410858 8 1 0 0.308574 -0.697810 -1.042375 9 1 0 0.971194 -0.253936 0.538008 10 1 0 -2.719731 1.717291 0.110140 11 1 0 -0.250692 1.734622 -0.113004 12 1 0 -2.193198 -2.256360 -0.807936 13 1 0 -2.686988 -2.468569 0.880381 14 1 0 -3.635386 -0.402008 1.033972 15 1 0 -3.642628 -0.469872 -0.733334 16 1 0 -0.675360 -1.522513 1.749954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498024 0.000000 3 C 2.522133 1.535865 0.000000 4 C 2.922037 2.568710 1.536704 0.000000 5 C 2.504448 2.989919 2.589495 1.539409 0.000000 6 C 1.336226 2.491384 2.867781 2.568727 1.498866 7 H 3.454653 2.166513 1.110042 2.168644 3.516562 8 H 2.138060 1.108981 2.181321 2.968200 3.494178 9 H 2.144828 1.110879 2.172937 3.505911 3.962069 10 H 2.119644 3.489269 3.937217 3.533869 2.187958 11 H 1.088497 2.195547 3.475948 4.009059 3.499492 12 H 3.452981 2.972639 2.171960 1.107913 2.181183 13 H 3.878889 3.494697 2.161246 1.109543 2.158666 14 H 3.246523 3.799070 3.193872 2.177748 1.109142 15 H 3.189093 3.734092 3.441293 2.171947 1.112936 16 H 2.924103 2.173411 1.106864 2.175478 2.990748 6 7 8 9 10 6 C 0.000000 7 H 3.909586 0.000000 8 H 3.082247 2.408728 0.000000 9 H 3.316693 2.572627 1.770226 0.000000 10 H 1.089283 4.993578 4.041242 4.206155 0.000000 11 H 2.121996 4.327830 2.663312 2.423053 2.479163 12 H 3.178126 2.388959 2.956840 3.979278 4.112178 13 H 3.402243 2.570743 3.975673 4.290002 4.256262 14 H 2.135990 4.137321 4.466938 4.635567 2.486627 15 H 2.124571 4.219046 3.969819 4.790647 2.519299 16 H 3.208805 1.770566 3.073331 2.406085 4.167106 11 12 13 14 15 11 H 0.000000 12 H 4.492683 0.000000 13 H 4.958747 1.771801 0.000000 14 H 4.163759 2.985156 2.278974 0.000000 15 H 4.092656 2.301728 2.740824 1.768623 0.000000 16 H 3.776226 3.063522 2.387012 3.244983 4.009919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777601 1.260116 0.004431 2 6 0 -1.484574 -0.048494 0.182770 3 6 0 -0.641078 -1.240749 -0.292544 4 6 0 0.821741 -1.179470 0.174215 5 6 0 1.490340 0.197745 0.012870 6 6 0 0.550887 1.360347 -0.098409 7 1 0 -1.100965 -2.178462 0.083476 8 1 0 -1.755905 -0.175691 1.250496 9 1 0 -2.446056 -0.033618 -0.373452 10 1 0 1.037991 2.320378 -0.264567 11 1 0 -1.423124 2.135875 -0.029799 12 1 0 0.884085 -1.507217 1.230703 13 1 0 1.408128 -1.917216 -0.411418 14 1 0 2.157303 0.184969 -0.873241 15 1 0 2.158011 0.378360 0.884777 16 1 0 -0.677754 -1.304350 -1.396971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6573162 4.5086393 2.4926029 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9837609677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.000237 -0.000511 0.013277 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.387631527801E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561079 -0.000078448 0.000095125 2 6 0.000075279 -0.000005424 0.000683643 3 6 0.000110154 -0.001498321 -0.001058629 4 6 0.000566255 -0.000000810 0.001403202 5 6 0.000386254 0.000410232 -0.000580519 6 6 0.000849185 -0.000957785 -0.000666759 7 1 -0.000771787 0.000695615 0.001228094 8 1 -0.000643228 0.000033293 -0.000589288 9 1 -0.000631504 -0.000448730 -0.000682378 10 1 -0.000104823 0.000000813 -0.000741146 11 1 -0.000037266 -0.000072653 0.000930724 12 1 0.000361033 0.001844558 0.000395126 13 1 0.000536618 -0.001026053 -0.001553885 14 1 0.000539943 0.000194674 0.000616675 15 1 0.000034514 -0.000352141 0.000828321 16 1 -0.000709549 0.001261181 -0.000308307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844558 RMS 0.000738963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971923 RMS 0.000476926 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -9.09D-04 DEPred=-7.04D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.3552D+00 8.1530D-01 Trust test= 1.29D+00 RLast= 2.72D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00540 0.01394 0.01631 0.01854 Eigenvalues --- 0.02759 0.03170 0.03711 0.04088 0.05238 Eigenvalues --- 0.05444 0.05713 0.06103 0.07665 0.08937 Eigenvalues --- 0.09522 0.09995 0.10075 0.10766 0.11920 Eigenvalues --- 0.13252 0.16002 0.16009 0.19117 0.19862 Eigenvalues --- 0.21984 0.29086 0.29241 0.31229 0.32381 Eigenvalues --- 0.32528 0.32577 0.32635 0.32845 0.32877 Eigenvalues --- 0.33093 0.34632 0.35001 0.35413 0.37614 Eigenvalues --- 0.44867 0.63230 RFO step: Lambda=-8.22673997D-04 EMin= 3.67225836D-03 Quartic linear search produced a step of 0.59898. Iteration 1 RMS(Cart)= 0.03983736 RMS(Int)= 0.00093477 Iteration 2 RMS(Cart)= 0.00101782 RMS(Int)= 0.00022705 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83086 -0.00061 0.00437 -0.00257 0.00193 2.83278 R2 2.52510 -0.00127 0.00298 -0.00244 0.00057 2.52567 R3 2.05696 -0.00017 0.00046 -0.00092 -0.00046 2.05650 R4 2.90236 -0.00075 0.00266 -0.00415 -0.00141 2.90095 R5 2.09567 0.00038 -0.00044 0.00171 0.00127 2.09694 R6 2.09926 -0.00095 -0.00070 -0.00434 -0.00505 2.09421 R7 2.90395 -0.00197 0.01316 -0.00877 0.00439 2.90834 R8 2.09767 -0.00123 0.00088 -0.00411 -0.00323 2.09444 R9 2.09167 -0.00021 -0.00092 -0.00081 -0.00173 2.08994 R10 2.90906 -0.00072 0.00949 -0.00334 0.00603 2.91509 R11 2.09365 -0.00117 -0.00405 -0.00556 -0.00961 2.08404 R12 2.09673 -0.00058 0.00423 -0.00136 0.00286 2.09960 R13 2.83245 -0.00089 0.00337 -0.00310 0.00017 2.83262 R14 2.09597 0.00018 0.00027 0.00075 0.00102 2.09699 R15 2.10315 -0.00067 0.00128 -0.00303 -0.00174 2.10140 R16 2.05845 0.00004 0.00087 -0.00008 0.00079 2.05924 A1 2.14587 -0.00028 0.00069 -0.00372 -0.00361 2.14226 A2 2.01163 0.00017 0.00046 0.00199 0.00264 2.01427 A3 2.12567 0.00012 -0.00109 0.00174 0.00084 2.12651 A4 1.96285 0.00023 -0.00227 -0.00267 -0.00549 1.95737 A5 1.90740 -0.00022 -0.00636 -0.00683 -0.01320 1.89420 A6 1.91470 0.00005 0.00781 0.00732 0.01527 1.92997 A7 1.92122 0.00001 -0.00319 -0.00294 -0.00626 1.91496 A8 1.90793 -0.00024 0.00324 0.00203 0.00542 1.91335 A9 1.84611 0.00016 0.00116 0.00354 0.00474 1.85085 A10 1.97996 -0.00014 -0.00257 -0.01311 -0.01632 1.96364 A11 1.90011 0.00024 0.00055 0.00137 0.00217 1.90228 A12 1.91262 -0.00002 0.00413 0.00264 0.00660 1.91921 A13 1.90199 -0.00005 0.00923 0.00320 0.01266 1.91466 A14 1.91442 -0.00012 -0.01338 0.00217 -0.01105 1.90337 A15 1.85015 0.00011 0.00263 0.00494 0.00755 1.85769 A16 2.00125 0.00009 -0.00280 -0.00900 -0.01264 1.98861 A17 1.90860 0.00014 -0.00696 0.00659 -0.00029 1.90830 A18 1.89257 -0.00026 0.01196 -0.00090 0.01135 1.90392 A19 1.91788 -0.00053 -0.00159 -0.00383 -0.00537 1.91251 A20 1.88599 0.00063 0.00257 0.00701 0.00987 1.89586 A21 1.85134 -0.00007 -0.00270 0.00086 -0.00189 1.84945 A22 2.01472 0.00005 -0.00177 -0.00306 -0.00583 2.00889 A23 1.91198 0.00003 -0.00044 -0.00096 -0.00123 1.91075 A24 1.90037 -0.00026 0.00648 -0.00072 0.00600 1.90637 A25 1.90342 -0.00007 -0.00528 -0.00433 -0.00939 1.89403 A26 1.88420 0.00014 0.00171 0.00674 0.00878 1.89298 A27 1.84109 0.00012 -0.00043 0.00303 0.00251 1.84360 A28 2.16428 0.00003 0.00265 -0.00024 0.00160 2.16588 A29 2.12051 0.00003 -0.00119 0.00067 -0.00023 2.12028 A30 1.99837 -0.00005 -0.00138 -0.00031 -0.00139 1.99697 D1 -0.38256 -0.00021 -0.02056 -0.02162 -0.04211 -0.42467 D2 1.75659 -0.00020 -0.03087 -0.03207 -0.06286 1.69373 D3 -2.50993 -0.00010 -0.02865 -0.02760 -0.05622 -2.56614 D4 2.76592 -0.00029 -0.00671 -0.02410 -0.03074 2.73518 D5 -1.37811 -0.00028 -0.01702 -0.03455 -0.05149 -1.42960 D6 0.63856 -0.00018 -0.01480 -0.03007 -0.04485 0.59371 D7 -0.04999 0.00038 0.02659 0.03282 0.05947 0.00949 D8 3.10147 0.00035 0.02013 0.01727 0.03739 3.13886 D9 3.08427 0.00046 0.01184 0.03545 0.04740 3.13167 D10 -0.04746 0.00043 0.00537 0.01990 0.02531 -0.02215 D11 0.78471 0.00010 0.01052 0.03194 0.04239 0.82709 D12 2.90558 0.00012 0.02099 0.02827 0.04920 2.95479 D13 -1.36134 0.00037 0.02667 0.03639 0.06315 -1.29819 D14 -1.34664 0.00022 0.02268 0.04467 0.06730 -1.27934 D15 0.77424 0.00023 0.03314 0.04100 0.07412 0.84835 D16 2.79050 0.00049 0.03882 0.04912 0.08807 2.87856 D17 2.91591 0.00015 0.02121 0.04091 0.06203 2.97794 D18 -1.24640 0.00017 0.03167 0.03724 0.06885 -1.17755 D19 0.76986 0.00042 0.03735 0.04536 0.08280 0.85266 D20 -0.78545 0.00002 -0.00819 -0.05290 -0.06104 -0.84649 D21 1.37734 -0.00050 -0.01801 -0.05934 -0.07741 1.29993 D22 -2.89450 -0.00066 -0.01832 -0.05528 -0.07359 -2.96808 D23 -2.90527 -0.00015 -0.01378 -0.04819 -0.06188 -2.96715 D24 -0.74249 -0.00068 -0.02361 -0.05463 -0.07825 -0.82073 D25 1.26886 -0.00083 -0.02391 -0.05057 -0.07442 1.19444 D26 1.35961 -0.00019 -0.01487 -0.05711 -0.07184 1.28777 D27 -2.76079 -0.00072 -0.02469 -0.06355 -0.08821 -2.84900 D28 -0.74944 -0.00087 -0.02500 -0.05949 -0.08438 -0.83383 D29 0.36209 0.00023 0.01243 0.06164 0.07401 0.43609 D30 -1.79413 0.00026 0.02119 0.07045 0.09168 -1.70245 D31 2.48381 0.00024 0.01839 0.06776 0.08604 2.56986 D32 -1.79575 0.00039 0.02512 0.06259 0.08772 -1.70803 D33 2.33122 0.00042 0.03388 0.07140 0.10539 2.43661 D34 0.32597 0.00041 0.03109 0.06871 0.09976 0.42573 D35 2.47476 0.00042 0.02775 0.05971 0.08739 2.56215 D36 0.31854 0.00044 0.03651 0.06853 0.10507 0.42361 D37 -1.68670 0.00043 0.03371 0.06583 0.09943 -1.58727 D38 0.06275 -0.00029 -0.02261 -0.05268 -0.07535 -0.01260 D39 -3.08808 -0.00026 -0.01656 -0.03810 -0.05467 3.14044 D40 2.22347 -0.00027 -0.02882 -0.05969 -0.08859 2.13488 D41 -0.92736 -0.00024 -0.02277 -0.04511 -0.06790 -0.99527 D42 -2.06765 -0.00009 -0.03112 -0.05481 -0.08590 -2.15355 D43 1.06470 -0.00006 -0.02506 -0.04023 -0.06521 0.99949 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.137410 0.001800 NO RMS Displacement 0.039952 0.001200 NO Predicted change in Energy=-5.824974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806570 0.803512 -0.006587 2 6 0 0.018182 -0.448244 -0.001584 3 6 0 -0.713185 -1.620548 0.667290 4 6 0 -2.160509 -1.774479 0.167124 5 6 0 -2.964893 -0.458210 0.163679 6 6 0 -2.141246 0.790080 0.062414 7 1 0 -0.149559 -2.555011 0.473637 8 1 0 0.266254 -0.711295 -1.050676 9 1 0 0.986867 -0.274449 0.507894 10 1 0 -2.720551 1.713038 0.059792 11 1 0 -0.245246 1.732225 -0.088491 12 1 0 -2.152188 -2.205155 -0.848099 13 1 0 -2.689755 -2.512079 0.807667 14 1 0 -3.582269 -0.399450 1.083886 15 1 0 -3.687457 -0.472824 -0.681460 16 1 0 -0.723096 -1.482733 1.764575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499044 0.000000 3 C 2.517717 1.535118 0.000000 4 C 2.917082 2.556180 1.539028 0.000000 5 C 2.505851 2.987666 2.583572 1.542599 0.000000 6 C 1.336526 2.490116 2.866420 2.566769 1.498959 7 H 3.455713 2.166204 1.108330 2.178783 3.524025 8 H 2.129721 1.109653 2.176568 2.915918 3.461072 9 H 2.154787 1.108207 2.174297 3.503169 3.970978 10 H 2.120133 3.489350 3.938447 3.533828 2.187421 11 H 1.088255 2.198042 3.468610 4.003816 3.501153 12 H 3.401603 2.917847 2.169999 1.102828 2.176236 13 H 3.899044 3.499604 2.172870 1.111058 2.169977 14 H 3.215705 3.760835 3.145835 2.180037 1.109679 15 H 3.222421 3.767572 3.461603 2.178526 1.112013 16 H 2.893251 2.176919 1.105950 2.168668 2.939077 6 7 8 9 10 6 C 0.000000 7 H 3.914787 0.000000 8 H 3.047812 2.428110 0.000000 9 H 3.334182 2.548255 1.771795 0.000000 10 H 1.089702 4.999750 4.003939 4.230348 0.000000 11 H 2.122551 4.324989 2.675485 2.429098 2.479816 12 H 3.130589 2.424852 2.849827 3.926832 4.061962 13 H 3.429362 2.562424 3.928645 4.314442 4.290906 14 H 2.129539 4.099066 4.411886 4.606995 2.500786 15 H 2.130503 4.264560 3.978068 4.827342 2.502470 16 H 3.173986 1.773484 3.082137 2.441961 4.136310 11 12 13 14 15 11 H 0.000000 12 H 4.440314 0.000000 13 H 4.979241 1.767694 0.000000 14 H 4.129676 3.006372 2.309996 0.000000 15 H 4.130698 2.320731 2.715046 1.769999 0.000000 16 H 3.741410 3.064354 2.417225 3.132366 3.973720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752256 1.274094 -0.002546 2 6 0 -1.481978 -0.021594 0.186753 3 6 0 -0.665078 -1.223523 -0.307846 4 6 0 0.789169 -1.194573 0.195080 5 6 0 1.493799 0.163006 -0.005140 6 6 0 0.579815 1.348574 -0.082183 7 1 0 -1.158103 -2.157567 0.028133 8 1 0 -1.710931 -0.143001 1.265720 9 1 0 -2.460365 0.002802 -0.333139 10 1 0 1.089130 2.301650 -0.222525 11 1 0 -1.380939 2.160898 -0.053891 12 1 0 0.811762 -1.468717 1.263051 13 1 0 1.372263 -1.978452 -0.334056 14 1 0 2.106050 0.129264 -0.930017 15 1 0 2.214609 0.327490 0.825494 16 1 0 -0.664302 -1.250277 -1.413473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6622497 4.5182692 2.5028750 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0736088683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000323 -0.000522 0.010695 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.470430176838E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407494 -0.000170062 -0.000246636 2 6 -0.000839626 0.000100735 0.000059995 3 6 -0.002649633 -0.001042284 -0.000505641 4 6 0.000179759 0.001315895 0.001942091 5 6 0.001155590 -0.001116256 0.000277084 6 6 0.001005240 -0.000372938 0.000272737 7 1 -0.001306512 0.000232505 0.001013647 8 1 0.000340733 -0.000145864 -0.000609186 9 1 -0.000438734 0.000191665 -0.000165762 10 1 0.000087151 -0.000094027 -0.000398152 11 1 -0.000050640 -0.000184418 0.000314683 12 1 0.000392799 0.000390907 -0.001779189 13 1 0.001340349 0.000685826 -0.001643153 14 1 0.000285602 -0.000134279 0.000439997 15 1 0.000428594 -0.000741474 0.000837042 16 1 0.000476822 0.001084069 0.000190443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649633 RMS 0.000844403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155337 RMS 0.000654038 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -8.28D-04 DEPred=-5.82D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 3.3552D+00 1.4321D+00 Trust test= 1.42D+00 RLast= 4.77D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00588 0.01394 0.01625 0.01871 Eigenvalues --- 0.02765 0.03194 0.03824 0.04177 0.05265 Eigenvalues --- 0.05458 0.05753 0.06277 0.07601 0.08793 Eigenvalues --- 0.09473 0.09960 0.10214 0.10691 0.11843 Eigenvalues --- 0.13367 0.16004 0.16005 0.18666 0.19515 Eigenvalues --- 0.21998 0.29015 0.29268 0.31325 0.32436 Eigenvalues --- 0.32510 0.32573 0.32794 0.32835 0.32930 Eigenvalues --- 0.33400 0.34836 0.35001 0.35691 0.39287 Eigenvalues --- 0.44949 0.62725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.13231779D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.17469 -1.17469 Iteration 1 RMS(Cart)= 0.08310273 RMS(Int)= 0.00581517 Iteration 2 RMS(Cart)= 0.00590805 RMS(Int)= 0.00132237 Iteration 3 RMS(Cart)= 0.00003030 RMS(Int)= 0.00132201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83278 -0.00100 0.00227 0.00229 0.00584 2.83862 R2 2.52567 -0.00141 0.00067 0.00096 0.00250 2.52817 R3 2.05650 -0.00021 -0.00054 -0.00057 -0.00111 2.05540 R4 2.90095 -0.00013 -0.00166 0.00496 0.00365 2.90460 R5 2.09694 0.00069 0.00149 0.00347 0.00496 2.10190 R6 2.09421 -0.00043 -0.00593 -0.00176 -0.00769 2.08651 R7 2.90834 -0.00316 0.00516 -0.00516 -0.00079 2.90755 R8 2.09444 -0.00104 -0.00380 -0.00266 -0.00646 2.08799 R9 2.08994 0.00032 -0.00203 0.00060 -0.00143 2.08851 R10 2.91509 -0.00273 0.00708 -0.00717 -0.00135 2.91374 R11 2.08404 0.00149 -0.01129 0.00489 -0.00640 2.07764 R12 2.09960 -0.00204 0.00336 -0.00556 -0.00220 2.09740 R13 2.83262 -0.00038 0.00020 0.00270 0.00259 2.83521 R14 2.09699 0.00020 0.00119 0.00156 0.00275 2.09974 R15 2.10140 -0.00090 -0.00205 -0.00298 -0.00503 2.09637 R16 2.05924 -0.00013 0.00093 0.00001 0.00094 2.06018 A1 2.14226 -0.00054 -0.00424 -0.00164 -0.00762 2.13464 A2 2.01427 0.00022 0.00310 0.00092 0.00486 2.01913 A3 2.12651 0.00032 0.00099 0.00091 0.00273 2.12924 A4 1.95737 -0.00002 -0.00645 -0.00311 -0.01153 1.94584 A5 1.89420 0.00017 -0.01551 0.00138 -0.01415 1.88005 A6 1.92997 -0.00030 0.01794 -0.00161 0.01719 1.94715 A7 1.91496 0.00005 -0.00735 0.00024 -0.00714 1.90782 A8 1.91335 0.00015 0.00637 0.00427 0.01124 1.92459 A9 1.85085 -0.00004 0.00556 -0.00108 0.00442 1.85527 A10 1.96364 -0.00009 -0.01917 -0.01431 -0.03727 1.92637 A11 1.90228 0.00055 0.00255 0.00710 0.01123 1.91351 A12 1.91921 -0.00042 0.00775 -0.00023 0.00769 1.92691 A13 1.91466 -0.00061 0.01488 -0.00199 0.01437 1.92902 A14 1.90337 0.00062 -0.01298 0.00966 -0.00262 1.90075 A15 1.85769 -0.00005 0.00886 0.00054 0.00873 1.86642 A16 1.98861 0.00003 -0.01485 -0.01627 -0.03697 1.95163 A17 1.90830 0.00013 -0.00034 0.00262 0.00336 1.91167 A18 1.90392 -0.00041 0.01333 0.00227 0.01775 1.92167 A19 1.91251 0.00006 -0.00631 0.00663 0.00141 1.91392 A20 1.89586 0.00008 0.01160 0.00113 0.01505 1.91091 A21 1.84945 0.00011 -0.00222 0.00511 0.00193 1.85137 A22 2.00889 0.00038 -0.00685 -0.00632 -0.01909 1.98980 A23 1.91075 -0.00030 -0.00144 0.00037 0.00017 1.91092 A24 1.90637 -0.00062 0.00705 -0.00444 0.00439 1.91076 A25 1.89403 0.00011 -0.01103 0.00015 -0.00953 1.88449 A26 1.89298 0.00023 0.01032 0.00920 0.02170 1.91468 A27 1.84360 0.00019 0.00294 0.00181 0.00409 1.84769 A28 2.16588 -0.00022 0.00188 -0.00118 -0.00282 2.16306 A29 2.12028 0.00006 -0.00027 0.00011 0.00136 2.12164 A30 1.99697 0.00016 -0.00164 0.00106 0.00093 1.99790 D1 -0.42467 0.00002 -0.04946 0.01755 -0.03175 -0.45642 D2 1.69373 0.00018 -0.07384 0.01680 -0.05707 1.63666 D3 -2.56614 0.00006 -0.06604 0.01540 -0.05057 -2.61671 D4 2.73518 -0.00010 -0.03611 0.00579 -0.03012 2.70506 D5 -1.42960 0.00006 -0.06049 0.00504 -0.05544 -1.48504 D6 0.59371 -0.00006 -0.05269 0.00365 -0.04893 0.54477 D7 0.00949 0.00001 0.06986 0.00523 0.07533 0.08482 D8 3.13886 0.00015 0.04393 0.00451 0.04855 -3.09578 D9 3.13167 0.00014 0.05567 0.01772 0.07361 -3.07791 D10 -0.02215 0.00028 0.02974 0.01701 0.04682 0.02467 D11 0.82709 0.00051 0.04979 0.01976 0.06872 0.89582 D12 2.95479 0.00007 0.05780 0.01273 0.06996 3.02474 D13 -1.29819 0.00008 0.07418 0.01733 0.09164 -1.20655 D14 -1.27934 0.00028 0.07906 0.01989 0.09855 -1.18079 D15 0.84835 -0.00017 0.08706 0.01286 0.09978 0.94813 D16 2.87856 -0.00015 0.10345 0.01746 0.12147 3.00003 D17 2.97794 0.00022 0.07287 0.01862 0.09088 3.06882 D18 -1.17755 -0.00023 0.08088 0.01159 0.09211 -1.08543 D19 0.85266 -0.00021 0.09726 0.01619 0.11380 0.96646 D20 -0.84649 -0.00060 -0.07170 -0.07677 -0.14762 -0.99411 D21 1.29993 -0.00039 -0.09093 -0.07765 -0.16872 1.13121 D22 -2.96808 -0.00042 -0.08644 -0.06886 -0.15448 -3.12256 D23 -2.96715 -0.00081 -0.07269 -0.07478 -0.14670 -3.11386 D24 -0.82073 -0.00060 -0.09191 -0.07566 -0.16781 -0.98854 D25 1.19444 -0.00063 -0.08742 -0.06686 -0.15356 1.04088 D26 1.28777 -0.00076 -0.08439 -0.07981 -0.16390 1.12387 D27 -2.84900 -0.00055 -0.10362 -0.08069 -0.18500 -3.03400 D28 -0.83383 -0.00058 -0.09912 -0.07189 -0.17076 -1.00459 D29 0.43609 0.00057 0.08693 0.09634 0.18250 0.61860 D30 -1.70245 0.00038 0.10770 0.10040 0.20815 -1.49430 D31 2.56986 0.00066 0.10107 0.10049 0.20071 2.77056 D32 -1.70803 0.00033 0.10304 0.09945 0.20261 -1.50543 D33 2.43661 0.00014 0.12381 0.10351 0.22825 2.66487 D34 0.42573 0.00042 0.11718 0.10360 0.22081 0.64654 D35 2.56215 0.00012 0.10266 0.08915 0.19107 2.75322 D36 0.42361 -0.00007 0.12342 0.09321 0.21672 0.64033 D37 -1.58727 0.00021 0.11680 0.09331 0.20927 -1.37800 D38 -0.01260 -0.00007 -0.08852 -0.06394 -0.15242 -0.16502 D39 3.14044 -0.00021 -0.06422 -0.06327 -0.12735 3.01309 D40 2.13488 -0.00010 -0.10406 -0.06780 -0.17237 1.96251 D41 -0.99527 -0.00023 -0.07977 -0.06712 -0.14730 -1.14257 D42 -2.15355 0.00030 -0.10090 -0.06083 -0.16131 -2.31485 D43 0.99949 0.00017 -0.07660 -0.06015 -0.13623 0.86326 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.332868 0.001800 NO RMS Displacement 0.085483 0.001200 NO Predicted change in Energy=-6.944956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803222 0.795663 -0.017354 2 6 0 0.015519 -0.463524 0.005323 3 6 0 -0.732969 -1.609270 0.704999 4 6 0 -2.142722 -1.770218 0.110007 5 6 0 -2.957886 -0.464981 0.206324 6 6 0 -2.140271 0.780019 0.026131 7 1 0 -0.158500 -2.547174 0.599368 8 1 0 0.224588 -0.750398 -1.048793 9 1 0 0.997669 -0.300423 0.482709 10 1 0 -2.723919 1.698902 -0.033456 11 1 0 -0.239799 1.723110 -0.090985 12 1 0 -2.064512 -2.080701 -0.941779 13 1 0 -2.686117 -2.585453 0.631521 14 1 0 -3.452721 -0.409437 1.199640 15 1 0 -3.778076 -0.485137 -0.540366 16 1 0 -0.822283 -1.406598 1.787773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502133 0.000000 3 C 2.512057 1.537048 0.000000 4 C 2.897278 2.525156 1.538610 0.000000 5 C 2.506359 2.980192 2.551143 1.541886 0.000000 6 C 1.337848 2.488828 2.854832 2.551617 1.500330 7 H 3.459851 2.173654 1.104914 2.186383 3.510922 8 H 2.123809 1.112279 2.174939 2.826129 3.432918 9 H 2.166719 1.104136 2.181192 3.487299 3.968612 10 H 2.122540 3.490288 3.931056 3.520392 2.189663 11 H 1.087670 2.203595 3.461440 3.983070 3.502018 12 H 3.273970 2.799784 2.169592 1.099441 2.174123 13 H 3.924064 3.491926 2.184747 1.109894 2.179691 14 H 3.154867 3.668516 3.013523 2.180624 1.111136 15 H 3.280815 3.832702 3.476677 2.179174 1.109352 16 H 2.847595 2.183674 1.105194 2.165797 2.819295 6 7 8 9 10 6 C 0.000000 7 H 3.914874 0.000000 8 H 3.014996 2.468115 0.000000 9 H 3.349998 2.529471 1.773591 0.000000 10 H 1.090202 5.001100 3.965309 4.256047 0.000000 11 H 2.124836 4.326491 2.692822 2.440315 2.484903 12 H 3.020978 2.495118 2.649743 3.817787 3.942748 13 H 3.462781 2.528112 3.829241 4.337486 4.335818 14 H 2.124725 3.972674 4.323692 4.509085 2.548877 15 H 2.145680 4.318833 4.043535 4.887590 2.477546 16 H 3.101898 1.775902 3.093969 2.497807 4.071513 11 12 13 14 15 11 H 0.000000 12 H 4.303766 0.000000 13 H 5.007015 1.765344 0.000000 14 H 4.066490 3.050561 2.376023 0.000000 15 H 4.194961 2.375554 2.641405 1.771781 0.000000 16 H 3.696497 3.073760 2.490079 2.873923 3.873762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746019 1.275125 0.000936 2 6 0 -1.477647 -0.024265 0.181793 3 6 0 -0.654087 -1.211740 -0.341816 4 6 0 0.763999 -1.184502 0.254518 5 6 0 1.488806 0.141679 -0.050953 6 6 0 0.588971 1.342209 -0.055079 7 1 0 -1.163612 -2.158320 -0.086461 8 1 0 -1.665623 -0.158318 1.269846 9 1 0 -2.469123 -0.002698 -0.303620 10 1 0 1.109128 2.296149 -0.144375 11 1 0 -1.370863 2.163138 -0.062540 12 1 0 0.708177 -1.333455 1.342390 13 1 0 1.360758 -2.032360 -0.141560 14 1 0 1.977624 0.076147 -1.046636 15 1 0 2.309318 0.291778 0.680410 16 1 0 -0.579921 -1.173104 -1.443842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6854409 4.5467105 2.5368866 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3598747788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001189 0.000723 0.002991 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.550548509383E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673592 -0.001166152 0.000007708 2 6 -0.002133155 0.000264122 -0.000397661 3 6 -0.002722967 -0.000130364 -0.001646625 4 6 -0.000809213 0.001034624 0.003463044 5 6 0.000887222 -0.001564832 0.000102616 6 6 0.000979442 0.000799302 0.000993443 7 1 -0.000902245 -0.000281802 0.000569108 8 1 0.001322622 -0.000095566 0.000341037 9 1 -0.000038038 0.000805750 0.000684951 10 1 0.000443843 -0.000355740 0.000253931 11 1 -0.000074553 -0.000436594 -0.000969074 12 1 0.000281251 -0.000543434 -0.003300178 13 1 0.001425904 0.001557580 -0.000880202 14 1 0.000028457 -0.000266117 -0.000077774 15 1 0.000465024 -0.000247375 0.000309771 16 1 0.001519996 0.000626599 0.000545903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463044 RMS 0.001136252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330606 RMS 0.000675836 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -8.01D-04 DEPred=-6.94D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-01 DXNew= 3.3552D+00 2.8080D+00 Trust test= 1.15D+00 RLast= 9.36D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00677 0.01400 0.01589 0.01894 Eigenvalues --- 0.02796 0.03242 0.03959 0.04211 0.05311 Eigenvalues --- 0.05497 0.05834 0.06484 0.07397 0.08482 Eigenvalues --- 0.09355 0.09688 0.10007 0.10447 0.11749 Eigenvalues --- 0.13158 0.15994 0.16006 0.17738 0.18702 Eigenvalues --- 0.22012 0.28807 0.29342 0.31326 0.32433 Eigenvalues --- 0.32544 0.32577 0.32788 0.32832 0.32935 Eigenvalues --- 0.33413 0.34792 0.35003 0.35673 0.39056 Eigenvalues --- 0.44099 0.62112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.03630038D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41194 -1.54747 1.13553 Iteration 1 RMS(Cart)= 0.02585879 RMS(Int)= 0.00092379 Iteration 2 RMS(Cart)= 0.00054178 RMS(Int)= 0.00079385 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00079385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83862 -0.00164 0.00021 -0.00322 -0.00378 2.83484 R2 2.52817 -0.00164 0.00038 -0.00240 -0.00242 2.52575 R3 2.05540 -0.00035 0.00006 -0.00099 -0.00092 2.05447 R4 2.90460 -0.00049 0.00310 -0.00313 -0.00033 2.90427 R5 2.10190 -0.00005 0.00060 -0.00137 -0.00077 2.10113 R6 2.08651 0.00038 0.00256 -0.00036 0.00220 2.08872 R7 2.90755 -0.00190 -0.00531 -0.00118 -0.00616 2.90140 R8 2.08799 -0.00028 0.00101 -0.00235 -0.00133 2.08665 R9 2.08851 0.00053 0.00137 0.00075 0.00212 2.09063 R10 2.91374 -0.00215 -0.00740 -0.00036 -0.00699 2.90675 R11 2.07764 0.00333 0.00827 0.00400 0.01228 2.08992 R12 2.09740 -0.00226 -0.00416 -0.00343 -0.00759 2.08981 R13 2.83521 -0.00001 0.00087 -0.00209 -0.00090 2.83432 R14 2.09974 -0.00010 -0.00002 -0.00022 -0.00024 2.09950 R15 2.09637 -0.00055 -0.00009 -0.00110 -0.00119 2.09518 R16 2.06018 -0.00055 -0.00051 -0.00129 -0.00180 2.05839 A1 2.13464 0.00013 0.00096 0.00492 0.00699 2.14162 A2 2.01913 -0.00024 -0.00100 -0.00344 -0.00498 2.01415 A3 2.12924 0.00011 0.00017 -0.00150 -0.00187 2.12737 A4 1.94584 -0.00010 0.00148 0.00463 0.00730 1.95313 A5 1.88005 0.00040 0.00916 0.00124 0.01046 1.89051 A6 1.94715 -0.00051 -0.01026 -0.00428 -0.01495 1.93220 A7 1.90782 0.00004 0.00416 0.00101 0.00538 1.91320 A8 1.92459 0.00039 -0.00153 -0.00141 -0.00329 1.92130 A9 1.85527 -0.00022 -0.00356 -0.00133 -0.00494 1.85033 A10 1.92637 0.00004 0.00318 0.00191 0.00726 1.93363 A11 1.91351 0.00049 0.00216 0.00510 0.00623 1.91974 A12 1.92691 -0.00079 -0.00432 -0.00840 -0.01242 1.91449 A13 1.92902 -0.00042 -0.00846 0.00566 -0.00367 1.92535 A14 1.90075 0.00090 0.01147 -0.00178 0.00933 1.91008 A15 1.86642 -0.00024 -0.00497 -0.00273 -0.00734 1.85908 A16 1.95163 -0.00027 -0.00088 -0.00141 0.00102 1.95265 A17 1.91167 0.00018 0.00172 -0.00418 -0.00281 1.90886 A18 1.92167 -0.00020 -0.00558 0.00642 -0.00051 1.92116 A19 1.91392 0.00031 0.00668 -0.00948 -0.00326 1.91066 A20 1.91091 -0.00009 -0.00501 0.01284 0.00636 1.91727 A21 1.85137 0.00010 0.00294 -0.00439 -0.00096 1.85041 A22 1.98980 0.00026 -0.00124 -0.00475 -0.00228 1.98751 A23 1.91092 -0.00030 0.00147 0.00124 0.00208 1.91300 A24 1.91076 -0.00022 -0.00501 0.00337 -0.00274 1.90802 A25 1.88449 0.00014 0.00674 -0.00126 0.00472 1.88921 A26 1.91468 0.00003 -0.00103 0.00061 -0.00185 1.91283 A27 1.84769 0.00009 -0.00116 0.00115 0.00035 1.84804 A28 2.16306 -0.00037 -0.00298 -0.00111 -0.00169 2.16136 A29 2.12164 0.00002 0.00082 -0.00016 -0.00027 2.12137 A30 1.99790 0.00036 0.00196 0.00130 0.00234 2.00023 D1 -0.45642 0.00034 0.03473 0.02651 0.06111 -0.39531 D2 1.63666 0.00058 0.04787 0.03131 0.07906 1.71572 D3 -2.61671 0.00028 0.04300 0.02808 0.07103 -2.54568 D4 2.70506 0.00032 0.02250 0.02822 0.05058 2.75564 D5 -1.48504 0.00056 0.03564 0.03301 0.06853 -1.41651 D6 0.54477 0.00026 0.03077 0.02979 0.06051 0.60528 D7 0.08482 -0.00044 -0.03650 -0.00283 -0.03954 0.04528 D8 -3.09578 -0.00025 -0.02246 -0.00186 -0.02441 -3.12019 D9 -3.07791 -0.00043 -0.02350 -0.00466 -0.02836 -3.10627 D10 0.02467 -0.00023 -0.00946 -0.00369 -0.01323 0.01144 D11 0.89582 0.00025 -0.01982 -0.02256 -0.04201 0.85381 D12 3.02474 0.00007 -0.02705 -0.01086 -0.03766 2.98708 D13 -1.20655 -0.00038 -0.03396 -0.01612 -0.05026 -1.25680 D14 -1.18079 -0.00021 -0.03582 -0.02761 -0.06323 -1.24403 D15 0.94813 -0.00039 -0.04306 -0.01592 -0.05888 0.88925 D16 3.00003 -0.00085 -0.04996 -0.02118 -0.07148 2.92855 D17 3.06882 -0.00019 -0.03300 -0.02579 -0.05851 3.01032 D18 -1.08543 -0.00037 -0.04024 -0.01410 -0.05415 -1.13959 D19 0.96646 -0.00083 -0.04714 -0.01935 -0.06675 0.89971 D20 -0.99411 -0.00041 0.00850 -0.00482 0.00336 -0.99075 D21 1.13121 -0.00007 0.01840 -0.02064 -0.00202 1.12919 D22 -3.12256 0.00003 0.01992 -0.02471 -0.00510 -3.12766 D23 -3.11386 -0.00077 0.00983 -0.01626 -0.00689 -3.12075 D24 -0.98854 -0.00043 0.01972 -0.03209 -0.01227 -1.00081 D25 1.04088 -0.00033 0.02125 -0.03615 -0.01535 1.02552 D26 1.12387 -0.00078 0.01406 -0.01515 -0.00140 1.12247 D27 -3.03400 -0.00044 0.02395 -0.03098 -0.00678 -3.04078 D28 -1.00459 -0.00034 0.02548 -0.03504 -0.00986 -1.01445 D29 0.61860 0.00030 -0.00885 0.02710 0.01865 0.63725 D30 -1.49430 0.00016 -0.01836 0.03105 0.01259 -1.48170 D31 2.77056 0.00035 -0.01503 0.02708 0.01254 2.78310 D32 -1.50543 0.00004 -0.01615 0.03990 0.02377 -1.48166 D33 2.66487 -0.00009 -0.02565 0.04385 0.01771 2.68258 D34 0.64654 0.00010 -0.02232 0.03988 0.01766 0.66420 D35 2.75322 -0.00020 -0.02053 0.04325 0.02316 2.77637 D36 0.64033 -0.00033 -0.03003 0.04720 0.01710 0.65743 D37 -1.37800 -0.00014 -0.02670 0.04323 0.01705 -1.36095 D38 -0.16502 0.00017 0.02278 -0.02508 -0.00227 -0.16729 D39 3.01309 -0.00001 0.00962 -0.02596 -0.01641 2.99668 D40 1.96251 0.00006 0.02959 -0.02753 0.00232 1.96482 D41 -1.14257 -0.00012 0.01643 -0.02842 -0.01182 -1.15439 D42 -2.31485 0.00025 0.03109 -0.02654 0.00434 -2.31051 D43 0.86326 0.00007 0.01793 -0.02742 -0.00980 0.85346 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.114323 0.001800 NO RMS Displacement 0.025852 0.001200 NO Predicted change in Energy=-1.135071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808147 0.789874 -0.041343 2 6 0 0.016383 -0.462051 0.015533 3 6 0 -0.738293 -1.615267 0.695633 4 6 0 -2.148411 -1.765709 0.107208 5 6 0 -2.959344 -0.463708 0.222074 6 6 0 -2.142941 0.779223 0.026676 7 1 0 -0.172488 -2.556498 0.580627 8 1 0 0.283232 -0.752275 -1.024093 9 1 0 0.973836 -0.276147 0.535549 10 1 0 -2.724106 1.698328 -0.036251 11 1 0 -0.246031 1.713919 -0.151482 12 1 0 -2.072659 -2.060271 -0.956085 13 1 0 -2.685538 -2.588658 0.614372 14 1 0 -3.439640 -0.410669 1.222494 15 1 0 -3.789572 -0.482610 -0.512520 16 1 0 -0.811503 -1.423102 1.782670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500134 0.000000 3 C 2.516489 1.536874 0.000000 4 C 2.889529 2.528688 1.535353 0.000000 5 C 2.503698 2.982887 2.546255 1.538185 0.000000 6 C 1.336568 2.490696 2.855542 2.546211 1.499856 7 H 3.462531 2.177547 1.104209 2.180308 3.503555 8 H 2.129585 1.111873 2.178469 2.867015 3.485757 9 H 2.155149 1.105302 2.179508 3.485784 3.950107 10 H 2.120428 3.490015 3.931796 3.514478 2.190083 11 H 1.087181 2.198090 3.470361 3.974139 3.499096 12 H 3.249472 2.804005 2.169501 1.105937 2.173311 13 H 3.920337 3.490192 2.178498 1.105878 2.178138 14 H 3.156477 3.661078 3.004316 2.178823 1.111008 15 H 3.275686 3.842468 3.471722 2.173435 1.108722 16 H 2.867803 2.175267 1.106316 2.170685 2.822963 6 7 8 9 10 6 C 0.000000 7 H 3.913640 0.000000 8 H 3.055473 2.457240 0.000000 9 H 3.329723 2.552664 1.770908 0.000000 10 H 1.089251 4.999484 4.003170 4.230872 0.000000 11 H 2.122184 4.333342 2.669022 2.433197 2.480803 12 H 3.005575 2.493667 2.695496 3.832649 3.923970 13 H 3.461563 2.513482 3.856224 4.329542 4.336248 14 H 2.127734 3.961169 4.361608 4.468641 2.558182 15 H 2.143443 4.310369 4.113656 4.881714 2.473568 16 H 3.115521 1.771394 3.086482 2.461351 4.087768 11 12 13 14 15 11 H 0.000000 12 H 4.269480 0.000000 13 H 5.004987 1.766678 0.000000 14 H 4.074411 3.055492 2.383719 0.000000 15 H 4.184707 2.373511 2.631391 1.771413 0.000000 16 H 3.728485 3.081765 2.497088 2.871571 3.875735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739170 1.275958 0.016791 2 6 0 -1.481542 -0.019277 0.163940 3 6 0 -0.652574 -1.214800 -0.331556 4 6 0 0.762658 -1.180336 0.262785 5 6 0 1.488724 0.136297 -0.061745 6 6 0 0.593742 1.339861 -0.058562 7 1 0 -1.157158 -2.160265 -0.065532 8 1 0 -1.732099 -0.158359 1.238249 9 1 0 -2.447506 0.020860 -0.371779 10 1 0 1.114582 2.292559 -0.145508 11 1 0 -1.359701 2.168056 -0.015862 12 1 0 0.703016 -1.307774 1.359735 13 1 0 1.352864 -2.037010 -0.112360 14 1 0 1.967393 0.061444 -1.061551 15 1 0 2.316421 0.286450 0.660499 16 1 0 -0.588836 -1.192172 -1.435803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6939131 4.5470938 2.5369003 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3890746757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001281 0.001121 0.001283 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.588490624131E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109767 -0.000511059 0.000482301 2 6 -0.000360409 -0.000566770 -0.000968553 3 6 -0.000933457 0.000588607 0.000018215 4 6 0.000455966 0.000082005 -0.000502878 5 6 -0.000323062 -0.000574171 0.000788186 6 6 -0.000131636 0.000460437 0.000015480 7 1 -0.000123070 -0.000348278 0.000110532 8 1 0.000426586 0.000042156 0.000351227 9 1 0.000340446 0.000174898 0.000619396 10 1 0.000033442 -0.000028951 0.000088536 11 1 0.000168703 0.000151825 -0.000719030 12 1 0.000122516 0.000107268 -0.000704260 13 1 0.000169475 0.000311757 -0.000018020 14 1 0.000083495 -0.000105059 -0.000006373 15 1 -0.000173151 -0.000004532 0.000102228 16 1 0.000353922 0.000219868 0.000343013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968553 RMS 0.000393390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656926 RMS 0.000213417 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -3.79D-04 DEPred=-1.14D-04 R= 3.34D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.7224D+00 7.5706D-01 Trust test= 3.34D+00 RLast= 2.52D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00360 0.01314 0.01461 0.01812 Eigenvalues --- 0.02863 0.03154 0.03993 0.04147 0.05283 Eigenvalues --- 0.05490 0.05783 0.06436 0.07342 0.08563 Eigenvalues --- 0.09449 0.09701 0.09942 0.10474 0.11747 Eigenvalues --- 0.13057 0.15998 0.16003 0.18050 0.18882 Eigenvalues --- 0.21933 0.28808 0.29102 0.31314 0.32255 Eigenvalues --- 0.32461 0.32568 0.32708 0.32833 0.32925 Eigenvalues --- 0.33278 0.34604 0.34991 0.35741 0.38345 Eigenvalues --- 0.44352 0.62922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.90780301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50600 0.05953 -1.37175 0.80622 Iteration 1 RMS(Cart)= 0.05223103 RMS(Int)= 0.00134759 Iteration 2 RMS(Cart)= 0.00172063 RMS(Int)= 0.00018668 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00018668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83484 -0.00002 -0.00016 0.00134 0.00113 2.83597 R2 2.52575 0.00027 -0.00027 0.00091 0.00069 2.52644 R3 2.05447 0.00029 -0.00072 0.00100 0.00027 2.05475 R4 2.90427 -0.00027 0.00303 -0.00258 0.00037 2.90464 R5 2.10113 -0.00024 0.00139 -0.00287 -0.00147 2.09966 R6 2.08872 0.00062 0.00083 0.00202 0.00285 2.09157 R7 2.90140 -0.00028 -0.00710 0.00232 -0.00483 2.89657 R8 2.08665 0.00022 -0.00172 0.00133 -0.00039 2.08627 R9 2.09063 0.00035 0.00166 -0.00006 0.00160 2.09223 R10 2.90675 -0.00019 -0.00916 0.00364 -0.00547 2.90128 R11 2.08992 0.00066 0.01034 -0.00296 0.00738 2.09730 R12 2.08981 -0.00032 -0.00739 0.00206 -0.00533 2.08448 R13 2.83432 0.00029 0.00087 -0.00022 0.00075 2.83506 R14 2.09950 -0.00005 0.00062 -0.00071 -0.00010 2.09940 R15 2.09518 0.00006 -0.00204 0.00101 -0.00103 2.09415 R16 2.05839 -0.00005 -0.00101 -0.00039 -0.00141 2.05698 A1 2.14162 0.00020 0.00214 0.00584 0.00744 2.14907 A2 2.01415 -0.00017 -0.00190 -0.00352 -0.00518 2.00897 A3 2.12737 -0.00003 -0.00008 -0.00240 -0.00224 2.12514 A4 1.95313 -0.00026 0.00160 0.00149 0.00261 1.95575 A5 1.89051 0.00022 0.00794 0.00070 0.00881 1.89932 A6 1.93220 0.00001 -0.01016 0.00047 -0.00940 1.92280 A7 1.91320 0.00003 0.00373 -0.00023 0.00386 1.91707 A8 1.92130 0.00008 0.00032 -0.00246 -0.00203 1.91927 A9 1.85033 -0.00007 -0.00382 -0.00002 -0.00397 1.84636 A10 1.93363 0.00010 -0.00425 0.00057 -0.00393 1.92969 A11 1.91974 -0.00004 0.00775 -0.00147 0.00634 1.92608 A12 1.91449 -0.00005 -0.00725 -0.00015 -0.00691 1.90758 A13 1.92535 -0.00014 -0.00394 0.00375 -0.00003 1.92532 A14 1.91008 0.00017 0.01215 -0.00295 0.00923 1.91931 A15 1.85908 -0.00004 -0.00486 0.00021 -0.00469 1.85439 A16 1.95265 0.00007 -0.01020 -0.00553 -0.01629 1.93635 A17 1.90886 0.00007 0.00072 0.00235 0.00349 1.91235 A18 1.92116 -0.00013 0.00063 0.00120 0.00193 1.92309 A19 1.91066 0.00017 0.00348 -0.00163 0.00208 1.91274 A20 1.91727 -0.00031 0.00377 0.00139 0.00525 1.92252 A21 1.85041 0.00013 0.00213 0.00267 0.00463 1.85505 A22 1.98751 -0.00024 -0.00725 -0.00910 -0.01667 1.97084 A23 1.91300 -0.00002 0.00214 0.00270 0.00506 1.91806 A24 1.90802 0.00009 -0.00374 0.00605 0.00247 1.91049 A25 1.88921 0.00021 0.00457 0.00080 0.00561 1.89483 A26 1.91283 0.00003 0.00426 -0.00037 0.00386 1.91670 A27 1.84804 -0.00006 0.00047 0.00054 0.00087 1.84891 A28 2.16136 -0.00017 -0.00374 -0.00127 -0.00529 2.15607 A29 2.12137 0.00008 0.00082 0.00062 0.00171 2.12308 A30 2.00023 0.00009 0.00283 0.00057 0.00367 2.00391 D1 -0.39531 0.00019 0.04691 0.03050 0.07732 -0.31799 D2 1.71572 0.00021 0.05841 0.03163 0.08979 1.80551 D3 -2.54568 0.00027 0.05267 0.03227 0.08490 -2.46078 D4 2.75564 0.00025 0.03335 0.04068 0.07404 2.82968 D5 -1.41651 0.00027 0.04484 0.04180 0.08651 -1.33000 D6 0.60528 0.00032 0.03910 0.04245 0.08161 0.68689 D7 0.04528 -0.00016 -0.02535 0.00068 -0.02465 0.02063 D8 -3.12019 -0.00015 -0.01504 -0.00382 -0.01876 -3.13895 D9 -3.10627 -0.00022 -0.01093 -0.01015 -0.02116 -3.12743 D10 0.01144 -0.00021 -0.00063 -0.01465 -0.01527 -0.00383 D11 0.85381 0.00011 -0.01656 -0.02120 -0.03799 0.81581 D12 2.98708 -0.00003 -0.01916 -0.01708 -0.03638 2.95070 D13 -1.25680 -0.00013 -0.02452 -0.01778 -0.04246 -1.29926 D14 -1.24403 -0.00002 -0.03052 -0.02289 -0.05345 -1.29748 D15 0.88925 -0.00016 -0.03312 -0.01878 -0.05184 0.83741 D16 2.92855 -0.00026 -0.03847 -0.01947 -0.05792 2.87063 D17 3.01032 0.00000 -0.02822 -0.02132 -0.04971 2.96061 D18 -1.13959 -0.00014 -0.03082 -0.01721 -0.04810 -1.18769 D19 0.89971 -0.00024 -0.03617 -0.01790 -0.05417 0.84553 D20 -0.99075 -0.00056 -0.03257 -0.01887 -0.05112 -1.04187 D21 1.12919 -0.00025 -0.03403 -0.02296 -0.05678 1.07241 D22 -3.12766 -0.00012 -0.03062 -0.01769 -0.04802 3.10750 D23 -3.12075 -0.00047 -0.03657 -0.01994 -0.05646 3.10598 D24 -1.00081 -0.00016 -0.03803 -0.02403 -0.06212 -1.06293 D25 1.02552 -0.00004 -0.03461 -0.01876 -0.05336 0.97216 D26 1.12247 -0.00045 -0.03548 -0.02063 -0.05623 1.06624 D27 -3.04078 -0.00014 -0.03694 -0.02471 -0.06189 -3.10267 D28 -1.01445 -0.00002 -0.03353 -0.01944 -0.05313 -1.06758 D29 0.63725 0.00033 0.05298 0.04561 0.09855 0.73579 D30 -1.48170 0.00024 0.05018 0.04885 0.09906 -1.38264 D31 2.78310 0.00027 0.05048 0.04328 0.09375 2.87685 D32 -1.48166 0.00008 0.05589 0.04741 0.10340 -1.37826 D33 2.68258 -0.00001 0.05308 0.05065 0.10391 2.78650 D34 0.66420 0.00002 0.05338 0.04508 0.09860 0.76280 D35 2.77637 0.00000 0.04932 0.04434 0.09356 2.86994 D36 0.65743 -0.00009 0.04651 0.04758 0.09408 0.75150 D37 -1.36095 -0.00006 0.04681 0.04201 0.08876 -1.27219 D38 -0.16729 -0.00006 -0.02660 -0.04022 -0.06660 -0.23389 D39 2.99668 -0.00007 -0.03625 -0.03600 -0.07211 2.92457 D40 1.96482 -0.00008 -0.02489 -0.04225 -0.06718 1.89764 D41 -1.15439 -0.00010 -0.03454 -0.03803 -0.07269 -1.22708 D42 -2.31051 -0.00003 -0.01978 -0.04137 -0.06097 -2.37148 D43 0.85346 -0.00004 -0.02943 -0.03715 -0.06648 0.78698 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.184625 0.001800 NO RMS Displacement 0.052387 0.001200 NO Predicted change in Energy=-2.344234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814782 0.777826 -0.077930 2 6 0 0.019087 -0.464724 0.035777 3 6 0 -0.752339 -1.619221 0.695040 4 6 0 -2.148424 -1.755960 0.077208 5 6 0 -2.958545 -0.464742 0.260440 6 6 0 -2.148704 0.773403 0.011626 7 1 0 -0.192355 -2.564821 0.589753 8 1 0 0.353553 -0.766196 -0.979988 9 1 0 0.943354 -0.253107 0.606723 10 1 0 -2.730040 1.689403 -0.076903 11 1 0 -0.255484 1.694958 -0.246252 12 1 0 -2.055318 -1.986548 -1.004417 13 1 0 -2.683330 -2.607695 0.530154 14 1 0 -3.367747 -0.418341 1.292247 15 1 0 -3.837074 -0.481076 -0.414821 16 1 0 -0.837073 -1.428781 1.782402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500732 0.000000 3 C 2.519368 1.537071 0.000000 4 C 2.867532 2.523313 1.532797 0.000000 5 C 2.500838 2.986095 2.527656 1.535290 0.000000 6 C 1.336932 2.496569 2.853338 2.530213 1.500251 7 H 3.465041 2.182201 1.104005 2.177881 3.488637 8 H 2.136053 1.111095 2.180910 2.890880 3.549582 9 H 2.150027 1.106811 2.179322 3.478224 3.922948 10 H 2.121128 3.494375 3.931182 3.497507 2.192340 11 H 1.087326 2.195257 3.480902 3.949263 3.496796 12 H 3.168449 2.775087 2.172748 1.109843 2.175219 13 H 3.914459 3.484220 2.175544 1.103058 2.177323 14 H 3.134618 3.612687 2.939239 2.179975 1.110957 15 H 3.291288 3.882432 3.470267 2.172317 1.108177 16 H 2.886252 2.170971 1.107161 2.175862 2.783233 6 7 8 9 10 6 C 0.000000 7 H 3.912195 0.000000 8 H 3.100799 2.448908 0.000000 9 H 3.311901 2.575683 1.768834 0.000000 10 H 1.088506 4.998270 4.044018 4.211237 0.000000 11 H 2.121332 4.341498 2.639426 2.441257 2.480351 12 H 2.942515 2.519209 2.700466 3.820029 3.850733 13 H 3.462155 2.492057 3.859314 4.324671 4.340018 14 H 2.132207 3.896664 4.374029 4.368391 2.593034 15 H 2.146198 4.316844 4.238167 4.893671 2.459815 16 H 3.115387 1.768802 3.080164 2.436053 4.094315 11 12 13 14 15 11 H 0.000000 12 H 4.167458 0.000000 13 H 5.001006 1.770630 0.000000 14 H 4.064381 3.075127 2.417123 0.000000 15 H 4.194201 2.405976 2.597424 1.771521 0.000000 16 H 3.769805 3.092182 2.523218 2.768673 3.837439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698695 1.291878 0.038638 2 6 0 -1.487377 0.018669 0.134128 3 6 0 -0.673184 -1.200632 -0.327373 4 6 0 0.724901 -1.183484 0.300744 5 6 0 1.489068 0.087772 -0.095580 6 6 0 0.634817 1.320315 -0.052602 7 1 0 -1.199443 -2.135201 -0.065726 8 1 0 -1.814139 -0.122532 1.186658 9 1 0 -2.416767 0.099905 -0.461412 10 1 0 1.182848 2.258503 -0.118265 11 1 0 -1.290864 2.203666 0.054600 12 1 0 0.636609 -1.235325 1.405854 13 1 0 1.291273 -2.078725 -0.006668 14 1 0 1.899659 -0.022410 -1.121981 15 1 0 2.365452 0.214615 0.570692 16 1 0 -0.591809 -1.189608 -1.431484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7153736 4.5483672 2.5501579 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4968753454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.002832 0.001847 0.013786 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.612812981745E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097443 -0.000264731 0.000439114 2 6 0.000410551 -0.000203244 -0.000609369 3 6 0.001351672 0.000282585 0.000312165 4 6 0.000357358 -0.000638709 -0.001302271 5 6 -0.001264505 0.000532556 0.000072253 6 6 0.000140390 0.000386577 -0.000192442 7 1 0.000363061 -0.000143200 -0.000214189 8 1 -0.000197355 0.000228150 0.000191809 9 1 0.000179351 -0.000052358 0.000415198 10 1 -0.000035635 0.000098093 -0.000116303 11 1 0.000210100 0.000321232 -0.000391481 12 1 -0.000114676 0.000295382 0.001179486 13 1 -0.000652211 -0.000703870 0.000239728 14 1 0.000151736 -0.000068528 -0.000148179 15 1 -0.000347109 0.000159490 0.000070636 16 1 -0.000455285 -0.000229427 0.000053845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351672 RMS 0.000478170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328195 RMS 0.000310749 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.43D-04 DEPred=-2.34D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 4.7224D+00 1.3601D+00 Trust test= 1.04D+00 RLast= 4.53D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00296 0.01311 0.01512 0.01799 Eigenvalues --- 0.02879 0.03211 0.04068 0.04152 0.05286 Eigenvalues --- 0.05497 0.05793 0.06538 0.07349 0.08539 Eigenvalues --- 0.09459 0.09611 0.09900 0.10365 0.11671 Eigenvalues --- 0.13052 0.15996 0.16007 0.17913 0.18700 Eigenvalues --- 0.21931 0.28718 0.29097 0.31372 0.32302 Eigenvalues --- 0.32473 0.32599 0.32705 0.32834 0.32928 Eigenvalues --- 0.33323 0.34761 0.34987 0.36104 0.38858 Eigenvalues --- 0.45237 0.63161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.52517956D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53398 -0.87478 -0.06136 0.90404 -0.50188 Iteration 1 RMS(Cart)= 0.01295016 RMS(Int)= 0.00011823 Iteration 2 RMS(Cart)= 0.00010195 RMS(Int)= 0.00008525 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83597 0.00030 0.00051 -0.00027 0.00024 2.83622 R2 2.52644 0.00045 0.00047 -0.00053 -0.00010 2.52633 R3 2.05475 0.00044 0.00068 0.00090 0.00158 2.05632 R4 2.90464 0.00013 -0.00186 0.00227 0.00043 2.90507 R5 2.09966 -0.00030 -0.00188 0.00060 -0.00128 2.09838 R6 2.09157 0.00035 0.00133 0.00015 0.00148 2.09305 R7 2.89657 0.00121 0.00204 0.00095 0.00308 2.89965 R8 2.08627 0.00033 0.00122 -0.00034 0.00088 2.08715 R9 2.09223 0.00005 -0.00016 0.00066 0.00050 2.09273 R10 2.90128 0.00133 0.00303 -0.00008 0.00293 2.90420 R11 2.09730 -0.00122 -0.00249 -0.00115 -0.00364 2.09366 R12 2.08448 0.00096 0.00206 0.00027 0.00233 2.08681 R13 2.83506 0.00068 -0.00025 0.00224 0.00193 2.83700 R14 2.09940 -0.00020 -0.00057 -0.00048 -0.00105 2.09835 R15 2.09415 0.00023 0.00100 -0.00070 0.00030 2.09445 R16 2.05698 0.00011 -0.00012 0.00021 0.00009 2.05707 A1 2.14907 0.00030 0.00285 0.00026 0.00311 2.15217 A2 2.00897 -0.00016 -0.00170 -0.00018 -0.00187 2.00710 A3 2.12514 -0.00014 -0.00124 -0.00009 -0.00132 2.12382 A4 1.95575 0.00004 0.00079 0.00178 0.00252 1.95827 A5 1.89932 -0.00017 0.00020 -0.00175 -0.00154 1.89778 A6 1.92280 0.00011 0.00083 -0.00181 -0.00107 1.92173 A7 1.91707 0.00005 -0.00004 0.00114 0.00091 1.91797 A8 1.91927 -0.00015 -0.00177 -0.00085 -0.00252 1.91675 A9 1.84636 0.00011 0.00016 0.00146 0.00167 1.84802 A10 1.92969 -0.00001 0.00222 -0.00030 0.00186 1.93155 A11 1.92608 -0.00019 -0.00216 0.00057 -0.00152 1.92456 A12 1.90758 0.00032 0.00076 0.00213 0.00260 1.91018 A13 1.92532 0.00022 0.00181 -0.00148 0.00026 1.92558 A14 1.91931 -0.00040 -0.00274 -0.00154 -0.00420 1.91512 A15 1.85439 0.00006 0.00028 0.00067 0.00093 1.85532 A16 1.93635 0.00014 -0.00052 0.00035 0.00007 1.93642 A17 1.91235 -0.00006 0.00132 -0.00132 -0.00022 1.91213 A18 1.92309 0.00013 -0.00024 0.00239 0.00210 1.92518 A19 1.91274 -0.00018 -0.00104 -0.00092 -0.00210 1.91063 A20 1.92252 -0.00004 -0.00047 0.00026 -0.00019 1.92233 A21 1.85505 0.00000 0.00108 -0.00084 0.00033 1.85538 A22 1.97084 -0.00044 -0.00337 -0.00152 -0.00493 1.96591 A23 1.91806 0.00006 0.00131 -0.00212 -0.00089 1.91717 A24 1.91049 0.00028 0.00350 -0.00055 0.00291 1.91340 A25 1.89483 0.00015 0.00051 0.00089 0.00134 1.89617 A26 1.91670 0.00008 -0.00163 0.00353 0.00201 1.91870 A27 1.84891 -0.00012 -0.00004 -0.00014 -0.00014 1.84877 A28 2.15607 0.00012 -0.00031 0.00019 -0.00023 2.15584 A29 2.12308 -0.00010 0.00035 -0.00083 -0.00051 2.12257 A30 2.00391 -0.00002 0.00009 0.00070 0.00076 2.00467 D1 -0.31799 0.00004 0.01210 0.00559 0.01784 -0.30015 D2 1.80551 0.00002 0.01241 0.00699 0.01956 1.82507 D3 -2.46078 0.00012 0.01325 0.00674 0.02009 -2.44069 D4 2.82968 0.00013 0.01898 0.00716 0.02620 2.85588 D5 -1.33000 0.00011 0.01929 0.00855 0.02792 -1.30208 D6 0.68689 0.00021 0.02013 0.00830 0.02846 0.71534 D7 0.02063 0.00005 -0.00014 0.00033 0.00024 0.02087 D8 -3.13895 0.00002 -0.00246 0.00446 0.00197 -3.13698 D9 -3.12743 -0.00005 -0.00745 -0.00134 -0.00867 -3.13610 D10 -0.00383 -0.00009 -0.00977 0.00279 -0.00693 -0.01076 D11 0.81581 -0.00022 -0.01233 -0.00604 -0.01823 0.79759 D12 2.95070 -0.00008 -0.01003 -0.00772 -0.01767 2.93304 D13 -1.29926 0.00006 -0.01070 -0.00532 -0.01588 -1.31514 D14 -1.29748 -0.00008 -0.01285 -0.00579 -0.01858 -1.31606 D15 0.83741 0.00006 -0.01055 -0.00747 -0.01802 0.81939 D16 2.87063 0.00021 -0.01122 -0.00507 -0.01624 2.85439 D17 2.96061 -0.00015 -0.01202 -0.00773 -0.01967 2.94094 D18 -1.18769 -0.00001 -0.00972 -0.00941 -0.01910 -1.20679 D19 0.84553 0.00013 -0.01039 -0.00701 -0.01732 0.82821 D20 -1.04187 0.00011 0.00029 0.00042 0.00063 -1.04124 D21 1.07241 -0.00006 -0.00063 -0.00138 -0.00211 1.07030 D22 3.10750 -0.00003 0.00129 -0.00178 -0.00061 3.10689 D23 3.10598 0.00021 0.00015 0.00090 0.00111 3.10709 D24 -1.06293 0.00004 -0.00077 -0.00090 -0.00162 -1.06456 D25 0.97216 0.00007 0.00115 -0.00130 -0.00013 0.97203 D26 1.06624 0.00025 0.00031 0.00188 0.00233 1.06856 D27 -3.10267 0.00008 -0.00061 0.00008 -0.00040 -3.10308 D28 -1.06758 0.00011 0.00131 -0.00032 0.00109 -1.06649 D29 0.73579 -0.00012 0.01001 0.00576 0.01578 0.75158 D30 -1.38264 -0.00006 0.01091 0.00716 0.01805 -1.36459 D31 2.87685 -0.00011 0.00825 0.00885 0.01706 2.89391 D32 -1.37826 -0.00002 0.00966 0.00779 0.01740 -1.36085 D33 2.78650 0.00004 0.01055 0.00919 0.01967 2.80617 D34 0.76280 -0.00001 0.00790 0.01088 0.01868 0.78148 D35 2.86994 0.00011 0.00909 0.00920 0.01835 2.88829 D36 0.75150 0.00017 0.00998 0.01060 0.02062 0.77213 D37 -1.27219 0.00012 0.00733 0.01229 0.01963 -1.25256 D38 -0.23389 -0.00005 -0.01131 -0.00601 -0.01742 -0.25131 D39 2.92457 -0.00002 -0.00914 -0.00987 -0.01904 2.90554 D40 1.89764 -0.00015 -0.01180 -0.00907 -0.02086 1.87678 D41 -1.22708 -0.00012 -0.00963 -0.01293 -0.02248 -1.24956 D42 -2.37148 -0.00016 -0.01227 -0.00682 -0.01919 -2.39067 D43 0.78698 -0.00013 -0.01010 -0.01068 -0.02081 0.76617 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.045149 0.001800 NO RMS Displacement 0.012949 0.001200 NO Predicted change in Energy=-2.033304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816075 0.775865 -0.083629 2 6 0 0.021400 -0.463107 0.043521 3 6 0 -0.751701 -1.622748 0.692235 4 6 0 -2.149836 -1.754553 0.073918 5 6 0 -2.960445 -0.463392 0.268057 6 6 0 -2.149981 0.772730 0.005423 7 1 0 -0.191113 -2.567516 0.578180 8 1 0 0.372510 -0.761499 -0.966782 9 1 0 0.935422 -0.246311 0.630317 10 1 0 -2.730751 1.687882 -0.095342 11 1 0 -0.257836 1.691110 -0.270145 12 1 0 -2.057648 -1.973542 -1.008222 13 1 0 -2.686468 -2.610969 0.518935 14 1 0 -3.352532 -0.416904 1.305890 15 1 0 -3.850110 -0.479400 -0.392739 16 1 0 -0.840058 -1.443267 1.781441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500861 0.000000 3 C 2.521796 1.537297 0.000000 4 C 2.864744 2.526465 1.534428 0.000000 5 C 2.501552 2.990287 2.530332 1.536838 0.000000 6 C 1.336879 2.498728 2.857483 2.528211 1.501275 7 H 3.465079 2.181642 1.104470 2.179859 3.491806 8 H 2.134521 1.110417 2.181269 2.903695 3.566831 9 H 2.149955 1.107595 2.178256 3.478964 3.918690 10 H 2.120824 3.495765 3.936647 3.495207 2.193809 11 H 1.088160 2.194769 3.485933 3.945964 3.497947 12 H 3.155252 2.776692 2.172581 1.107918 2.173587 13 H 3.915623 3.488823 2.179435 1.104293 2.179469 14 H 3.128430 3.602656 2.931715 2.180261 1.110401 15 H 3.297971 3.896047 3.476284 2.175940 1.108338 16 H 2.898898 2.173290 1.107425 2.174408 2.783258 6 7 8 9 10 6 C 0.000000 7 H 3.914391 0.000000 8 H 3.108376 2.442596 0.000000 9 H 3.308875 2.580658 1.770032 0.000000 10 H 1.088554 5.001181 4.048346 4.208148 0.000000 11 H 2.121219 4.342811 2.626391 2.447100 2.479088 12 H 2.928824 2.520601 2.715959 3.824475 3.833072 13 H 3.464236 2.496437 3.871078 4.326905 4.342743 14 H 2.133675 3.892206 4.377182 4.344197 2.603879 15 H 2.148675 4.323329 4.270788 4.899214 2.457340 16 H 3.127424 1.770001 3.080236 2.431073 4.111098 11 12 13 14 15 11 H 0.000000 12 H 4.148946 0.000000 13 H 5.002877 1.770293 0.000000 14 H 4.062604 3.074892 2.424223 0.000000 15 H 4.198878 2.413337 2.593992 1.771110 0.000000 16 H 3.791082 3.089650 2.523228 2.755376 3.836211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682317 1.299358 0.040896 2 6 0 -1.489730 0.037025 0.125658 3 6 0 -0.688221 -1.196273 -0.321380 4 6 0 0.711830 -1.189125 0.306532 5 6 0 1.491569 0.070095 -0.103647 6 6 0 0.651401 1.313099 -0.049947 7 1 0 -1.226193 -2.121592 -0.048934 8 1 0 -1.834963 -0.095899 1.172640 9 1 0 -2.407884 0.130457 -0.486739 10 1 0 1.209967 2.245754 -0.105704 11 1 0 -1.262552 2.219362 0.072714 12 1 0 0.623447 -1.225573 1.410317 13 1 0 1.269406 -2.095038 0.010065 14 1 0 1.883834 -0.048884 -1.135618 15 1 0 2.380469 0.186381 0.548079 16 1 0 -0.602713 -1.200037 -1.425492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7148788 4.5403140 2.5468827 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4554609184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001049 0.000060 0.005896 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.617014087433E-02 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098177 -0.000087574 -0.000065379 2 6 0.000031251 -0.000108571 0.000110652 3 6 0.000207339 0.000136849 0.000130084 4 6 0.000143633 -0.000152988 -0.000477758 5 6 -0.000049197 0.000331738 0.000025601 6 6 -0.000327284 -0.000107206 -0.000061285 7 1 0.000092006 0.000048241 -0.000153187 8 1 -0.000072271 0.000029088 0.000001968 9 1 -0.000011612 -0.000044462 0.000124536 10 1 -0.000056068 -0.000000286 -0.000067861 11 1 0.000069468 0.000104669 -0.000003924 12 1 -0.000004669 -0.000014043 0.000340107 13 1 -0.000120555 -0.000102614 0.000120151 14 1 0.000068884 0.000033344 0.000003303 15 1 0.000064577 0.000060096 0.000119462 16 1 -0.000133679 -0.000126282 -0.000146469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477758 RMS 0.000140911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329806 RMS 0.000082142 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.20D-05 DEPred=-2.03D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.7224D+00 3.2905D-01 Trust test= 2.07D+00 RLast= 1.10D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00122 0.00273 0.01313 0.01376 0.01827 Eigenvalues --- 0.02871 0.03194 0.04023 0.04172 0.05262 Eigenvalues --- 0.05461 0.05683 0.06408 0.07234 0.08518 Eigenvalues --- 0.09437 0.09544 0.09727 0.10341 0.11679 Eigenvalues --- 0.12866 0.15996 0.16026 0.17985 0.18811 Eigenvalues --- 0.21903 0.28656 0.29146 0.30564 0.31787 Eigenvalues --- 0.32334 0.32547 0.32685 0.32780 0.32932 Eigenvalues --- 0.33098 0.34313 0.34913 0.35041 0.37790 Eigenvalues --- 0.44660 0.61982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.12877582D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32219 -0.19456 -0.25508 0.06937 0.05809 Iteration 1 RMS(Cart)= 0.00948608 RMS(Int)= 0.00011003 Iteration 2 RMS(Cart)= 0.00005679 RMS(Int)= 0.00010101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83622 0.00008 0.00037 -0.00007 0.00018 2.83639 R2 2.52633 0.00022 0.00022 -0.00002 0.00013 2.52647 R3 2.05632 0.00012 0.00072 0.00014 0.00086 2.05719 R4 2.90507 -0.00017 0.00002 -0.00015 -0.00019 2.90488 R5 2.09838 -0.00003 -0.00079 0.00021 -0.00058 2.09780 R6 2.09305 0.00005 0.00101 -0.00024 0.00077 2.09382 R7 2.89965 0.00004 0.00121 -0.00047 0.00081 2.90046 R8 2.08715 0.00002 0.00078 -0.00031 0.00047 2.08762 R9 2.09273 -0.00015 0.00018 -0.00051 -0.00033 2.09240 R10 2.90420 0.00029 0.00121 0.00004 0.00137 2.90557 R11 2.09366 -0.00033 -0.00142 -0.00032 -0.00174 2.09192 R12 2.08681 0.00019 0.00117 -0.00006 0.00111 2.08792 R13 2.83700 -0.00018 0.00068 -0.00128 -0.00055 2.83645 R14 2.09835 -0.00002 -0.00048 0.00000 -0.00048 2.09787 R15 2.09445 -0.00012 0.00041 -0.00088 -0.00047 2.09399 R16 2.05707 0.00004 0.00002 0.00000 0.00003 2.05710 A1 2.15217 -0.00001 0.00150 0.00007 0.00165 2.15383 A2 2.00710 0.00000 -0.00091 -0.00010 -0.00106 2.00604 A3 2.12382 0.00001 -0.00063 0.00007 -0.00060 2.12322 A4 1.95827 0.00006 0.00088 0.00198 0.00292 1.96118 A5 1.89778 -0.00005 0.00012 -0.00130 -0.00116 1.89662 A6 1.92173 0.00003 -0.00064 -0.00007 -0.00076 1.92097 A7 1.91797 -0.00003 0.00051 -0.00074 -0.00025 1.91772 A8 1.91675 -0.00007 -0.00131 -0.00047 -0.00178 1.91497 A9 1.84802 0.00006 0.00040 0.00052 0.00092 1.84895 A10 1.93155 0.00005 0.00134 0.00095 0.00250 1.93405 A11 1.92456 -0.00008 -0.00113 -0.00048 -0.00169 1.92287 A12 1.91018 0.00007 0.00109 0.00005 0.00110 1.91129 A13 1.92558 0.00004 -0.00029 0.00032 -0.00007 1.92551 A14 1.91512 -0.00013 -0.00121 -0.00127 -0.00249 1.91262 A15 1.85532 0.00005 0.00013 0.00039 0.00055 1.85587 A16 1.93642 -0.00005 -0.00004 -0.00066 -0.00021 1.93621 A17 1.91213 0.00002 0.00054 0.00036 0.00081 1.91295 A18 1.92518 -0.00001 -0.00004 -0.00001 -0.00024 1.92494 A19 1.91063 0.00000 -0.00008 -0.00001 -0.00018 1.91045 A20 1.92233 0.00004 -0.00108 0.00076 -0.00050 1.92182 A21 1.85538 -0.00001 0.00071 -0.00044 0.00035 1.85573 A22 1.96591 0.00004 -0.00232 0.00008 -0.00178 1.96412 A23 1.91717 0.00004 0.00008 0.00026 0.00025 1.91742 A24 1.91340 0.00000 0.00135 -0.00018 0.00100 1.91440 A25 1.89617 -0.00003 0.00110 -0.00052 0.00047 1.89664 A26 1.91870 -0.00005 0.00011 0.00009 0.00004 1.91874 A27 1.84877 0.00000 -0.00022 0.00030 0.00014 1.84891 A28 2.15584 -0.00005 -0.00037 -0.00071 -0.00083 2.15501 A29 2.12257 0.00006 0.00001 0.00054 0.00043 2.12300 A30 2.00467 -0.00001 0.00036 0.00013 0.00038 2.00505 D1 -0.30015 0.00007 0.00967 0.00542 0.01512 -0.28503 D2 1.82507 0.00003 0.01100 0.00486 0.01590 1.84098 D3 -2.44069 0.00009 0.01119 0.00470 0.01593 -2.42476 D4 2.85588 0.00003 0.01319 0.00260 0.01579 2.87167 D5 -1.30208 -0.00001 0.01452 0.00205 0.01657 -1.28551 D6 0.71534 0.00005 0.01471 0.00188 0.01660 0.73194 D7 0.02087 0.00003 -0.00241 0.00275 0.00032 0.02119 D8 -3.13698 -0.00002 -0.00147 0.00016 -0.00134 -3.13832 D9 -3.13610 0.00007 -0.00615 0.00575 -0.00040 -3.13650 D10 -0.01076 0.00003 -0.00522 0.00316 -0.00206 -0.01282 D11 0.79759 -0.00007 -0.00936 -0.00713 -0.01640 0.78118 D12 2.93304 -0.00004 -0.00960 -0.00641 -0.01596 2.91708 D13 -1.31514 0.00001 -0.00945 -0.00619 -0.01562 -1.33077 D14 -1.31606 -0.00002 -0.01047 -0.00628 -0.01670 -1.33276 D15 0.81939 0.00001 -0.01071 -0.00556 -0.01626 0.80313 D16 2.85439 0.00007 -0.01057 -0.00533 -0.01592 2.83847 D17 2.94094 -0.00004 -0.01050 -0.00620 -0.01665 2.92430 D18 -1.20679 0.00000 -0.01074 -0.00548 -0.01620 -1.22299 D19 0.82821 0.00005 -0.01060 -0.00525 -0.01586 0.81235 D20 -1.04124 0.00006 0.00182 0.00213 0.00389 -1.03735 D21 1.07030 0.00004 0.00213 0.00193 0.00407 1.07437 D22 3.10689 0.00004 0.00330 0.00161 0.00484 3.11172 D23 3.10709 0.00009 0.00255 0.00187 0.00439 3.11147 D24 -1.06456 0.00008 0.00286 0.00168 0.00456 -1.05999 D25 0.97203 0.00008 0.00403 0.00136 0.00533 0.97737 D26 1.06856 0.00009 0.00327 0.00197 0.00524 1.07381 D27 -3.10308 0.00008 0.00358 0.00177 0.00542 -3.09766 D28 -1.06649 0.00008 0.00475 0.00145 0.00619 -1.06030 D29 0.75158 0.00004 0.00468 0.00607 0.01081 0.76239 D30 -1.36459 0.00003 0.00476 0.00650 0.01124 -1.35335 D31 2.89391 0.00001 0.00421 0.00610 0.01035 2.90427 D32 -1.36085 0.00004 0.00401 0.00605 0.01005 -1.35080 D33 2.80617 0.00003 0.00408 0.00648 0.01048 2.81665 D34 0.78148 0.00001 0.00353 0.00608 0.00959 0.79108 D35 2.88829 0.00003 0.00380 0.00614 0.01002 2.89831 D36 0.77213 0.00002 0.00388 0.00657 0.01045 0.78257 D37 -1.25256 -0.00001 0.00332 0.00617 0.00956 -1.24300 D38 -0.25131 -0.00011 -0.00497 -0.00867 -0.01368 -0.26500 D39 2.90554 -0.00006 -0.00585 -0.00625 -0.01213 2.89341 D40 1.87678 -0.00006 -0.00558 -0.00866 -0.01421 1.86256 D41 -1.24956 -0.00001 -0.00646 -0.00624 -0.01265 -1.26222 D42 -2.39067 -0.00010 -0.00515 -0.00855 -0.01376 -2.40443 D43 0.76617 -0.00005 -0.00603 -0.00613 -0.01220 0.75397 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.035452 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-9.496511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817279 0.774875 -0.088912 2 6 0 0.022470 -0.461439 0.049695 3 6 0 -0.751540 -1.625721 0.688704 4 6 0 -2.151202 -1.753757 0.071987 5 6 0 -2.960460 -0.461950 0.273061 6 6 0 -2.151311 0.772268 -0.000679 7 1 0 -0.190304 -2.569280 0.565764 8 1 0 0.387434 -0.757681 -0.955980 9 1 0 0.927847 -0.240752 0.649078 10 1 0 -2.732527 1.686308 -0.108842 11 1 0 -0.259479 1.689111 -0.284143 12 1 0 -2.061966 -1.968363 -1.010334 13 1 0 -2.688302 -2.611455 0.515428 14 1 0 -3.340980 -0.413597 1.314834 15 1 0 -3.857061 -0.477998 -0.377870 16 1 0 -0.840562 -1.456189 1.779269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500954 0.000000 3 C 2.524257 1.537198 0.000000 4 C 2.863428 2.528920 1.534857 0.000000 5 C 2.500797 2.991282 2.531097 1.537562 0.000000 6 C 1.336949 2.499979 2.860937 2.527070 1.500983 7 H 3.464834 2.180503 1.104718 2.180370 3.492890 8 H 2.133512 1.110108 2.180766 2.914371 3.578603 9 H 2.149790 1.108003 2.177166 3.478903 3.912704 10 H 2.121151 3.496850 3.940803 3.493521 2.193813 11 H 1.088615 2.194495 3.489508 3.944463 3.497548 12 H 3.150178 2.781970 2.172867 1.106995 2.173402 13 H 3.915761 3.491098 2.180079 1.104881 2.180180 14 H 3.122825 3.593837 2.926856 2.180888 1.110146 15 H 3.300525 3.903057 3.478378 2.177129 1.108090 16 H 2.910033 2.173886 1.107249 2.172818 2.784087 6 7 8 9 10 6 C 0.000000 7 H 3.915654 0.000000 8 H 3.114253 2.435442 0.000000 9 H 3.305996 2.584424 1.770727 0.000000 10 H 1.088568 5.002801 4.052763 4.205513 0.000000 11 H 2.121316 4.342928 2.618521 2.450513 2.479255 12 H 2.922062 2.519585 2.732813 3.831093 3.823475 13 H 3.464723 2.498861 3.880937 4.326041 4.343091 14 H 2.133579 3.890352 4.379049 4.323887 2.608959 15 H 2.148260 4.325392 4.292805 4.899618 2.453808 16 H 3.138837 1.770424 3.078551 2.425261 4.125504 11 12 13 14 15 11 H 0.000000 12 H 4.141670 0.000000 13 H 5.003335 1.770258 0.000000 14 H 4.058788 3.075643 2.428090 0.000000 15 H 4.200922 2.417347 2.591451 1.770801 0.000000 16 H 3.806342 3.088048 2.519142 2.748598 3.835281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669441 1.305517 0.043362 2 6 0 -1.490701 0.051440 0.118776 3 6 0 -0.699612 -1.192881 -0.315757 4 6 0 0.701997 -1.193964 0.309765 5 6 0 1.491835 0.056745 -0.109734 6 6 0 0.664453 1.307523 -0.046937 7 1 0 -1.246673 -2.110042 -0.033014 8 1 0 -1.850891 -0.075278 1.161152 9 1 0 -2.399457 0.154000 -0.506775 10 1 0 1.232006 2.235080 -0.096976 11 1 0 -1.240755 2.231350 0.082330 12 1 0 0.616312 -1.223200 1.413051 13 1 0 1.251691 -2.106479 0.016654 14 1 0 1.871265 -0.066702 -1.145696 15 1 0 2.388780 0.164451 0.531946 16 1 0 -0.613469 -1.209462 -1.419525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7132982 4.5383698 2.5448666 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4378823029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000674 -0.000049 0.004564 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618113415464E-02 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124424 0.000059702 -0.000029011 2 6 -0.000119500 0.000025534 0.000195103 3 6 -0.000191189 0.000041163 0.000058141 4 6 -0.000063331 0.000060776 -0.000001425 5 6 0.000238057 -0.000070119 -0.000113389 6 6 -0.000051864 -0.000020442 0.000115069 7 1 -0.000037215 0.000078548 -0.000085511 8 1 0.000020370 -0.000044916 -0.000116305 9 1 -0.000083618 -0.000005659 -0.000036688 10 1 -0.000008433 -0.000014335 -0.000127826 11 1 -0.000021225 -0.000043470 0.000061943 12 1 0.000061232 -0.000077984 -0.000028398 13 1 0.000051433 0.000120487 0.000008093 14 1 0.000039927 0.000008285 0.000097392 15 1 0.000019978 -0.000066198 0.000061067 16 1 0.000020953 -0.000051369 -0.000058256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238057 RMS 0.000082790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251664 RMS 0.000057351 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.10D-05 DEPred=-9.50D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 4.7224D+00 2.3538D-01 Trust test= 1.16D+00 RLast= 7.85D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00254 0.01110 0.01377 0.01823 Eigenvalues --- 0.02887 0.03186 0.04003 0.04183 0.05263 Eigenvalues --- 0.05482 0.05686 0.06399 0.07200 0.08578 Eigenvalues --- 0.09434 0.09561 0.09882 0.10393 0.11683 Eigenvalues --- 0.12895 0.15995 0.16033 0.18040 0.19060 Eigenvalues --- 0.21895 0.28713 0.29140 0.31082 0.31867 Eigenvalues --- 0.32527 0.32622 0.32778 0.32925 0.33022 Eigenvalues --- 0.33394 0.34601 0.35001 0.35466 0.38170 Eigenvalues --- 0.46260 0.63484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.94558508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32889 -0.33957 0.06094 -0.07785 0.02758 Iteration 1 RMS(Cart)= 0.00638648 RMS(Int)= 0.00003382 Iteration 2 RMS(Cart)= 0.00002567 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83639 -0.00009 0.00022 -0.00032 -0.00008 2.83631 R2 2.52647 -0.00002 0.00015 -0.00013 0.00003 2.52649 R3 2.05719 -0.00006 0.00031 -0.00020 0.00011 2.05730 R4 2.90488 -0.00009 -0.00004 0.00003 0.00000 2.90488 R5 2.09780 0.00012 -0.00023 0.00043 0.00020 2.09800 R6 2.09382 -0.00009 0.00032 -0.00033 -0.00001 2.09381 R7 2.90046 -0.00025 0.00016 -0.00018 -0.00002 2.90044 R8 2.08762 -0.00008 0.00016 -0.00021 -0.00005 2.08757 R9 2.09240 -0.00007 -0.00009 -0.00010 -0.00020 2.09220 R10 2.90557 -0.00022 0.00034 -0.00055 -0.00024 2.90533 R11 2.09192 0.00005 -0.00050 0.00010 -0.00040 2.09151 R12 2.08792 -0.00012 0.00028 -0.00023 0.00005 2.08797 R13 2.83645 -0.00004 -0.00014 0.00019 0.00004 2.83649 R14 2.09787 0.00008 -0.00015 0.00024 0.00010 2.09797 R15 2.09399 -0.00005 -0.00018 -0.00007 -0.00025 2.09374 R16 2.05710 0.00001 -0.00001 0.00001 -0.00001 2.05709 A1 2.15383 -0.00010 0.00069 -0.00035 0.00029 2.15411 A2 2.00604 0.00004 -0.00045 0.00011 -0.00032 2.00572 A3 2.12322 0.00006 -0.00024 0.00023 0.00001 2.12323 A4 1.96118 0.00006 0.00086 0.00087 0.00169 1.96287 A5 1.89662 -0.00001 -0.00021 -0.00048 -0.00068 1.89594 A6 1.92097 -0.00003 -0.00030 -0.00025 -0.00054 1.92043 A7 1.91772 -0.00003 -0.00005 -0.00037 -0.00040 1.91732 A8 1.91497 -0.00001 -0.00057 0.00005 -0.00050 1.91447 A9 1.84895 0.00002 0.00022 0.00013 0.00034 1.84929 A10 1.93405 0.00004 0.00040 0.00020 0.00054 1.93460 A11 1.92287 -0.00001 -0.00039 -0.00047 -0.00083 1.92204 A12 1.91129 -0.00002 0.00033 0.00025 0.00059 1.91187 A13 1.92551 -0.00005 0.00007 -0.00031 -0.00022 1.92529 A14 1.91262 0.00002 -0.00057 0.00019 -0.00036 1.91226 A15 1.85587 0.00002 0.00014 0.00015 0.00028 1.85615 A16 1.93621 -0.00006 -0.00092 -0.00049 -0.00151 1.93470 A17 1.91295 0.00000 0.00052 -0.00012 0.00043 1.91338 A18 1.92494 -0.00001 0.00001 0.00023 0.00027 1.92522 A19 1.91045 0.00006 0.00016 0.00040 0.00058 1.91103 A20 1.92182 0.00002 -0.00007 0.00009 0.00006 1.92189 A21 1.85573 0.00000 0.00037 -0.00010 0.00025 1.85598 A22 1.96412 0.00010 -0.00131 0.00022 -0.00121 1.96292 A23 1.91742 -0.00001 0.00029 -0.00050 -0.00019 1.91723 A24 1.91440 -0.00010 0.00050 -0.00030 0.00024 1.91464 A25 1.89664 -0.00004 0.00029 -0.00059 -0.00027 1.89637 A26 1.91874 0.00002 0.00024 0.00109 0.00137 1.92011 A27 1.84891 0.00003 0.00008 0.00007 0.00013 1.84904 A28 2.15501 -0.00005 -0.00049 -0.00032 -0.00089 2.15412 A29 2.12300 0.00002 0.00024 0.00001 0.00029 2.12329 A30 2.00505 0.00003 0.00024 0.00034 0.00062 2.00566 D1 -0.28503 0.00001 0.00698 0.00060 0.00759 -0.27744 D2 1.84098 0.00000 0.00735 0.00038 0.00772 1.84870 D3 -2.42476 0.00000 0.00733 0.00011 0.00745 -2.41732 D4 2.87167 0.00000 0.00724 0.00192 0.00917 2.88085 D5 -1.28551 -0.00001 0.00761 0.00169 0.00930 -1.27621 D6 0.73194 0.00000 0.00759 0.00143 0.00903 0.74097 D7 0.02119 0.00002 -0.00005 0.00219 0.00216 0.02335 D8 -3.13832 0.00004 -0.00073 0.00390 0.00318 -3.13514 D9 -3.13650 0.00003 -0.00032 0.00079 0.00048 -3.13602 D10 -0.01282 0.00005 -0.00101 0.00249 0.00150 -0.01133 D11 0.78118 0.00003 -0.00595 -0.00166 -0.00762 0.77356 D12 2.91708 0.00000 -0.00585 -0.00224 -0.00810 2.90898 D13 -1.33077 0.00000 -0.00572 -0.00219 -0.00790 -1.33867 D14 -1.33276 0.00003 -0.00624 -0.00138 -0.00761 -1.34038 D15 0.80313 -0.00001 -0.00614 -0.00196 -0.00809 0.79504 D16 2.83847 -0.00001 -0.00600 -0.00191 -0.00790 2.83058 D17 2.92430 0.00002 -0.00615 -0.00134 -0.00750 2.91680 D18 -1.22299 -0.00001 -0.00605 -0.00193 -0.00798 -1.23097 D19 0.81235 -0.00001 -0.00591 -0.00188 -0.00779 0.80456 D20 -1.03735 0.00001 -0.00139 0.00061 -0.00075 -1.03810 D21 1.07437 0.00004 -0.00144 0.00072 -0.00071 1.07366 D22 3.11172 0.00003 -0.00068 0.00066 0.00001 3.11174 D23 3.11147 0.00002 -0.00122 0.00129 0.00009 3.11156 D24 -1.05999 0.00006 -0.00127 0.00140 0.00013 -1.05986 D25 0.97737 0.00005 -0.00050 0.00134 0.00085 0.97821 D26 1.07381 0.00002 -0.00109 0.00118 0.00010 1.07390 D27 -3.09766 0.00005 -0.00114 0.00129 0.00013 -3.09752 D28 -1.06030 0.00004 -0.00038 0.00123 0.00085 -1.05945 D29 0.76239 0.00003 0.00783 0.00224 0.01006 0.77245 D30 -1.35335 0.00003 0.00814 0.00320 0.01134 -1.34200 D31 2.90427 0.00005 0.00759 0.00358 0.01115 2.91542 D32 -1.35080 0.00003 0.00766 0.00244 0.01010 -1.34070 D33 2.81665 0.00002 0.00797 0.00340 0.01139 2.82804 D34 0.79108 0.00005 0.00742 0.00377 0.01120 0.80228 D35 2.89831 -0.00001 0.00716 0.00227 0.00943 2.90773 D36 0.78257 -0.00002 0.00747 0.00323 0.01071 0.79329 D37 -1.24300 0.00001 0.00693 0.00361 0.01052 -1.23248 D38 -0.26500 -0.00004 -0.00760 -0.00371 -0.01129 -0.27628 D39 2.89341 -0.00007 -0.00696 -0.00530 -0.01224 2.88117 D40 1.86256 -0.00002 -0.00789 -0.00461 -0.01251 1.85006 D41 -1.26222 -0.00005 -0.00725 -0.00620 -0.01346 -1.27568 D42 -2.40443 0.00000 -0.00750 -0.00426 -0.01175 -2.41618 D43 0.75397 -0.00003 -0.00686 -0.00586 -0.01270 0.74127 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.023682 0.001800 NO RMS Displacement 0.006387 0.001200 NO Predicted change in Energy=-2.523570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817816 0.774511 -0.091500 2 6 0 0.022475 -0.460624 0.053708 3 6 0 -0.752497 -1.627111 0.687508 4 6 0 -2.151796 -1.752935 0.069546 5 6 0 -2.959732 -0.461451 0.276944 6 6 0 -2.151947 0.771940 -0.004562 7 1 0 -0.191045 -2.569977 0.560547 8 1 0 0.394822 -0.756223 -0.949564 9 1 0 0.923130 -0.237901 0.659408 10 1 0 -2.733764 1.684642 -0.120471 11 1 0 -0.260143 1.687742 -0.292050 12 1 0 -2.062443 -1.962801 -1.013477 13 1 0 -2.689363 -2.612232 0.509375 14 1 0 -3.330218 -0.412357 1.322346 15 1 0 -3.862375 -0.478354 -0.365338 16 1 0 -0.842508 -1.462490 1.778640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500911 0.000000 3 C 2.525650 1.537198 0.000000 4 C 2.862415 2.529382 1.534845 0.000000 5 C 2.500231 2.990551 2.529667 1.537435 0.000000 6 C 1.336963 2.500144 2.862318 2.525963 1.501005 7 H 3.464622 2.179873 1.104692 2.180180 3.491696 8 H 2.133052 1.110214 2.180549 2.918439 3.583887 9 H 2.149357 1.107997 2.176791 3.478281 3.908052 10 H 2.121329 3.497050 3.942836 3.491666 2.194246 11 H 1.088674 2.194288 3.491446 3.943015 3.497223 12 H 3.145157 2.782499 2.173016 1.106782 2.173560 13 H 3.915835 3.491578 2.180286 1.104907 2.180133 14 H 3.117656 3.585014 2.919468 2.180673 1.110196 15 H 3.303634 3.907425 3.478429 2.177099 1.107960 16 H 2.915855 2.174241 1.107146 2.172463 2.782051 6 7 8 9 10 6 C 0.000000 7 H 3.915724 0.000000 8 H 3.116784 2.431744 0.000000 9 H 3.304048 2.586453 1.771033 0.000000 10 H 1.088564 5.003098 4.053797 4.204433 0.000000 11 H 2.121383 4.342795 2.614243 2.452246 2.479567 12 H 2.916287 2.519593 2.738261 3.832424 3.814705 13 H 3.464905 2.499200 3.884002 4.325513 4.343018 14 H 2.133440 3.884594 4.376727 4.308236 2.614361 15 H 2.149176 4.325600 4.306072 4.899896 2.451994 16 H 3.144379 1.770504 3.077807 2.422763 4.133753 11 12 13 14 15 11 H 0.000000 12 H 4.134635 0.000000 13 H 5.003316 1.770273 0.000000 14 H 4.054880 3.076881 2.431268 0.000000 15 H 4.203976 2.421450 2.587376 1.770826 0.000000 16 H 3.814561 3.087794 2.518693 2.738555 3.832070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667235 1.306561 0.044465 2 6 0 -1.490835 0.053772 0.114715 3 6 0 -0.700628 -1.193422 -0.313133 4 6 0 0.700723 -1.193446 0.312937 5 6 0 1.490937 0.054259 -0.114261 6 6 0 0.666741 1.306817 -0.044856 7 1 0 -1.249163 -2.108125 -0.025432 8 1 0 -1.858372 -0.071172 1.154849 9 1 0 -2.394890 0.157945 -0.517338 10 1 0 1.236235 2.233516 -0.088165 11 1 0 -1.237068 2.233172 0.087963 12 1 0 0.615055 -1.216574 1.416156 13 1 0 1.249538 -2.108018 0.024529 14 1 0 1.859918 -0.070878 -1.153842 15 1 0 2.394220 0.159138 0.518712 16 1 0 -0.613694 -1.216247 -1.416625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126599 4.5398318 2.5452523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4425361705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000436 -0.000047 0.000680 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618401497201E-02 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063859 0.000066908 -0.000086252 2 6 -0.000080271 0.000039651 0.000179677 3 6 -0.000173821 -0.000013978 -0.000017854 4 6 -0.000061258 0.000060689 0.000149941 5 6 0.000162785 -0.000041870 -0.000134215 6 6 -0.000074646 -0.000019942 0.000052453 7 1 -0.000026577 0.000026606 -0.000037453 8 1 0.000031464 -0.000039439 -0.000079353 9 1 -0.000035385 -0.000004450 -0.000048194 10 1 0.000010118 -0.000030208 -0.000042350 11 1 -0.000033051 -0.000052621 0.000086865 12 1 0.000053392 -0.000082874 -0.000110379 13 1 0.000075551 0.000117055 -0.000002864 14 1 -0.000001287 0.000014744 0.000086397 15 1 0.000029220 -0.000016385 0.000029301 16 1 0.000059905 -0.000023887 -0.000025720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179677 RMS 0.000073201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179527 RMS 0.000041802 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -2.88D-06 DEPred=-2.52D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 4.7224D+00 1.6297D-01 Trust test= 1.14D+00 RLast= 5.43D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00247 0.00955 0.01414 0.01789 Eigenvalues --- 0.02886 0.03204 0.04005 0.04191 0.05271 Eigenvalues --- 0.05490 0.05725 0.06413 0.07235 0.08574 Eigenvalues --- 0.09446 0.09571 0.09892 0.10364 0.11664 Eigenvalues --- 0.13040 0.15993 0.16040 0.17979 0.18718 Eigenvalues --- 0.21902 0.28701 0.29132 0.31287 0.31852 Eigenvalues --- 0.32519 0.32596 0.32780 0.32933 0.33098 Eigenvalues --- 0.33384 0.34495 0.34993 0.35488 0.38310 Eigenvalues --- 0.44645 0.62725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.26514401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39289 -0.24684 -0.32045 0.13825 0.03615 Iteration 1 RMS(Cart)= 0.00173426 RMS(Int)= 0.00002917 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83631 -0.00002 -0.00009 0.00001 -0.00009 2.83622 R2 2.52649 -0.00001 0.00002 -0.00001 0.00001 2.52650 R3 2.05730 -0.00008 -0.00012 -0.00012 -0.00024 2.05706 R4 2.90488 -0.00004 -0.00012 0.00005 -0.00007 2.90482 R5 2.09800 0.00009 0.00027 0.00014 0.00041 2.09841 R6 2.09381 -0.00006 -0.00025 0.00009 -0.00017 2.09365 R7 2.90044 -0.00018 -0.00025 -0.00008 -0.00034 2.90010 R8 2.08757 -0.00003 -0.00009 0.00010 0.00001 2.08758 R9 2.09220 -0.00003 -0.00027 0.00011 -0.00016 2.09204 R10 2.90533 -0.00013 -0.00021 -0.00008 -0.00028 2.90505 R11 2.09151 0.00013 -0.00005 0.00033 0.00029 2.09180 R12 2.08797 -0.00013 -0.00003 -0.00021 -0.00025 2.08772 R13 2.83649 -0.00008 -0.00043 0.00019 -0.00024 2.83625 R14 2.09797 0.00008 0.00015 0.00020 0.00036 2.09832 R15 2.09374 -0.00004 -0.00018 0.00012 -0.00006 2.09368 R16 2.05709 -0.00003 0.00004 -0.00009 -0.00006 2.05703 A1 2.15411 -0.00005 -0.00046 0.00015 -0.00023 2.15388 A2 2.00572 0.00002 0.00023 -0.00011 0.00009 2.00582 A3 2.12323 0.00003 0.00023 -0.00004 0.00015 2.12337 A4 1.96287 0.00002 0.00056 0.00022 0.00086 1.96373 A5 1.89594 0.00000 -0.00049 0.00017 -0.00034 1.89560 A6 1.92043 -0.00001 0.00020 -0.00020 -0.00002 1.92041 A7 1.91732 -0.00001 -0.00049 0.00007 -0.00043 1.91689 A8 1.91447 0.00000 0.00006 -0.00008 -0.00006 1.91441 A9 1.84929 0.00000 0.00012 -0.00020 -0.00007 1.84921 A10 1.93460 0.00001 0.00040 0.00032 0.00079 1.93539 A11 1.92204 0.00002 -0.00054 -0.00007 -0.00065 1.92139 A12 1.91187 -0.00004 0.00019 -0.00018 -0.00001 1.91186 A13 1.92529 -0.00003 -0.00014 -0.00042 -0.00058 1.92471 A14 1.91226 0.00004 -0.00011 0.00056 0.00043 1.91269 A15 1.85615 0.00000 0.00020 -0.00023 -0.00002 1.85613 A16 1.93470 -0.00001 -0.00005 0.00055 0.00059 1.93529 A17 1.91338 -0.00002 0.00020 -0.00035 -0.00017 1.91321 A18 1.92522 -0.00002 -0.00036 -0.00022 -0.00061 1.92460 A19 1.91103 0.00004 0.00049 0.00018 0.00066 1.91169 A20 1.92189 0.00001 -0.00020 -0.00021 -0.00046 1.92143 A21 1.85598 0.00000 -0.00008 0.00003 -0.00003 1.85595 A22 1.96292 0.00007 0.00073 0.00006 0.00090 1.96382 A23 1.91723 -0.00001 -0.00007 -0.00028 -0.00037 1.91686 A24 1.91464 -0.00003 -0.00035 0.00022 -0.00018 1.91446 A25 1.89637 -0.00003 -0.00047 -0.00013 -0.00063 1.89574 A26 1.92011 -0.00001 0.00005 0.00021 0.00023 1.92033 A27 1.84904 0.00002 0.00007 -0.00009 -0.00001 1.84903 A28 2.15412 -0.00003 -0.00024 -0.00002 -0.00017 2.15394 A29 2.12329 0.00002 0.00020 -0.00008 0.00008 2.12337 A30 2.00566 0.00002 0.00003 0.00011 0.00010 2.00576 D1 -0.27744 -0.00001 -0.00071 0.00068 -0.00005 -0.27749 D2 1.84870 0.00000 -0.00130 0.00103 -0.00027 1.84842 D3 -2.41732 -0.00001 -0.00132 0.00077 -0.00056 -2.41788 D4 2.88085 -0.00002 -0.00134 0.00074 -0.00061 2.88023 D5 -1.27621 -0.00002 -0.00192 0.00109 -0.00083 -1.27704 D6 0.74097 -0.00003 -0.00194 0.00083 -0.00112 0.73984 D7 0.02335 0.00001 0.00175 -0.00023 0.00150 0.02485 D8 -3.13514 0.00002 0.00139 0.00020 0.00158 -3.13356 D9 -3.13602 0.00003 0.00241 -0.00030 0.00210 -3.13392 D10 -0.01133 0.00003 0.00205 0.00014 0.00217 -0.00915 D11 0.77356 0.00001 -0.00084 -0.00122 -0.00205 0.77151 D12 2.90898 -0.00001 -0.00112 -0.00158 -0.00269 2.90629 D13 -1.33867 -0.00002 -0.00108 -0.00200 -0.00309 -1.34176 D14 -1.34038 0.00001 -0.00026 -0.00163 -0.00189 -1.34227 D15 0.79504 -0.00001 -0.00054 -0.00199 -0.00253 0.79251 D16 2.83058 -0.00003 -0.00050 -0.00241 -0.00293 2.82764 D17 2.91680 0.00002 -0.00015 -0.00138 -0.00152 2.91528 D18 -1.23097 0.00000 -0.00043 -0.00174 -0.00216 -1.23313 D19 0.80456 -0.00002 -0.00040 -0.00216 -0.00256 0.80200 D20 -1.03810 0.00002 0.00201 0.00122 0.00320 -1.03490 D21 1.07366 0.00005 0.00274 0.00157 0.00429 1.07795 D22 3.11174 0.00003 0.00255 0.00127 0.00380 3.11553 D23 3.11156 0.00001 0.00252 0.00138 0.00388 3.11545 D24 -1.05986 0.00004 0.00325 0.00172 0.00497 -1.05489 D25 0.97821 0.00002 0.00306 0.00143 0.00448 0.98269 D26 1.07390 0.00000 0.00243 0.00157 0.00399 1.07789 D27 -3.09752 0.00003 0.00315 0.00191 0.00508 -3.09245 D28 -1.05945 0.00001 0.00297 0.00161 0.00458 -1.05486 D29 0.77245 0.00001 -0.00078 -0.00075 -0.00152 0.77092 D30 -1.34200 0.00001 -0.00063 -0.00042 -0.00106 -1.34306 D31 2.91542 0.00002 -0.00047 -0.00028 -0.00074 2.91468 D32 -1.34070 0.00001 -0.00133 -0.00078 -0.00212 -1.34282 D33 2.82804 0.00002 -0.00118 -0.00046 -0.00166 2.82638 D34 0.80228 0.00002 -0.00102 -0.00032 -0.00134 0.80094 D35 2.90773 -0.00002 -0.00142 -0.00080 -0.00221 2.90553 D36 0.79329 -0.00002 -0.00126 -0.00048 -0.00175 0.79154 D37 -1.23248 -0.00001 -0.00110 -0.00033 -0.00142 -1.23390 D38 -0.27628 -0.00001 -0.00099 0.00033 -0.00068 -0.27696 D39 2.88117 -0.00001 -0.00065 -0.00008 -0.00075 2.88042 D40 1.85006 0.00000 -0.00092 -0.00008 -0.00099 1.84906 D41 -1.27568 -0.00001 -0.00059 -0.00048 -0.00107 -1.27674 D42 -2.41618 0.00000 -0.00107 -0.00015 -0.00124 -2.41742 D43 0.74127 -0.00001 -0.00074 -0.00055 -0.00131 0.73996 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007339 0.001800 NO RMS Displacement 0.001734 0.001200 NO Predicted change in Energy=-4.612411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817812 0.775152 -0.091034 2 6 0 0.022234 -0.460063 0.054409 3 6 0 -0.752374 -1.627579 0.686673 4 6 0 -2.152225 -1.753067 0.070338 5 6 0 -2.959493 -0.461103 0.276257 6 6 0 -2.152038 0.772290 -0.005517 7 1 0 -0.190917 -2.570035 0.556663 8 1 0 0.395331 -0.755048 -0.949003 9 1 0 0.922447 -0.237574 0.660691 10 1 0 -2.734046 1.684640 -0.122947 11 1 0 -0.259984 1.688508 -0.289897 12 1 0 -2.063913 -1.965670 -1.012392 13 1 0 -2.689712 -2.610955 0.512679 14 1 0 -3.329963 -0.411079 1.321820 15 1 0 -3.862161 -0.478579 -0.365917 16 1 0 -0.840596 -1.465459 1.778238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500862 0.000000 3 C 2.526306 1.537162 0.000000 4 C 2.863318 2.529898 1.534665 0.000000 5 C 2.500005 2.989968 2.529917 1.537288 0.000000 6 C 1.336966 2.499948 2.863137 2.526496 1.500879 7 H 3.464503 2.179375 1.104699 2.179605 3.491595 8 H 2.132917 1.110429 2.180360 2.919784 3.583644 9 H 2.149234 1.107910 2.176652 3.478339 3.907328 10 H 2.121354 3.496897 3.943768 3.491949 2.194175 11 H 1.088549 2.194209 3.491786 3.943956 3.496957 12 H 3.148614 2.785126 2.172846 1.106934 2.174029 13 H 3.915891 3.491561 2.179583 1.104776 2.179574 14 H 3.116761 3.584125 2.920145 2.180415 1.110384 15 H 3.303856 3.907114 3.478350 2.176814 1.107927 16 H 2.918053 2.174140 1.107060 2.172559 2.784673 6 7 8 9 10 6 C 0.000000 7 H 3.915760 0.000000 8 H 3.116410 2.429999 0.000000 9 H 3.303955 2.586653 1.771085 0.000000 10 H 1.088534 5.003163 4.053079 4.204633 0.000000 11 H 2.121366 4.342422 2.614350 2.451847 2.479691 12 H 2.918560 2.517003 2.741807 3.834562 3.816407 13 H 3.464674 2.499517 3.885666 4.324643 4.342595 14 H 2.133001 3.885893 4.376387 4.306993 2.614289 15 H 2.149205 4.324740 4.306119 4.899437 2.451774 16 H 3.147885 1.770428 3.077343 2.421762 4.137969 11 12 13 14 15 11 H 0.000000 12 H 4.138741 0.000000 13 H 5.003308 1.770271 0.000000 14 H 4.053476 3.077041 2.429833 0.000000 15 H 4.204489 2.421377 2.587198 1.770945 0.000000 16 H 3.815993 3.087772 2.516552 2.741712 3.834213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667609 1.306792 0.044096 2 6 0 -1.490617 0.053676 0.114415 3 6 0 -0.700586 -1.194072 -0.312016 4 6 0 0.701527 -1.193675 0.311903 5 6 0 1.490598 0.054950 -0.114194 6 6 0 0.666436 1.307348 -0.044239 7 1 0 -1.248794 -2.107992 -0.021190 8 1 0 -1.858518 -0.070743 1.154714 9 1 0 -2.394475 0.157292 -0.517857 10 1 0 1.235874 2.234109 -0.086189 11 1 0 -1.237824 2.233090 0.086109 12 1 0 0.617328 -1.219557 1.415327 13 1 0 1.250374 -2.107148 0.020589 14 1 0 1.859221 -0.069205 -1.154221 15 1 0 2.394109 0.159478 0.518456 16 1 0 -0.615787 -1.219437 -1.415532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109647 4.5409280 2.5444900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4387905105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000116 -0.000135 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618500046957E-02 A.U. after 8 cycles NFock= 7 Conv=0.99D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002758 -0.000002704 -0.000007914 2 6 -0.000031590 0.000018296 0.000031246 3 6 -0.000060522 0.000017364 -0.000005735 4 6 -0.000020985 0.000060568 0.000046985 5 6 0.000050141 -0.000033334 -0.000044775 6 6 -0.000005425 -0.000024292 -0.000005742 7 1 -0.000001562 -0.000016738 0.000001387 8 1 0.000010192 -0.000004530 -0.000013611 9 1 0.000000396 0.000000381 -0.000021017 10 1 0.000005868 -0.000012757 -0.000006771 11 1 -0.000008279 -0.000015428 0.000023810 12 1 0.000022939 -0.000010293 -0.000045055 13 1 0.000010166 0.000019095 -0.000003735 14 1 -0.000002755 0.000006662 0.000033623 15 1 0.000013367 -0.000001565 0.000015822 16 1 0.000020805 -0.000000725 0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060568 RMS 0.000023421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068344 RMS 0.000014165 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -9.85D-07 DEPred=-4.61D-07 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.65D-02 DXMaxT set to 2.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00286 0.00723 0.01396 0.01739 Eigenvalues --- 0.02909 0.03213 0.04008 0.04194 0.05262 Eigenvalues --- 0.05460 0.05688 0.06371 0.07236 0.08484 Eigenvalues --- 0.09457 0.09565 0.09852 0.10163 0.11646 Eigenvalues --- 0.12858 0.15991 0.16048 0.17792 0.18743 Eigenvalues --- 0.21896 0.28727 0.29144 0.29487 0.31853 Eigenvalues --- 0.32014 0.32548 0.32761 0.32929 0.32937 Eigenvalues --- 0.33189 0.34050 0.34906 0.35023 0.38177 Eigenvalues --- 0.43384 0.61941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.83558256D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99297 0.16666 -0.19006 -0.00840 0.03883 Iteration 1 RMS(Cart)= 0.00047499 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83622 -0.00003 -0.00003 -0.00001 -0.00004 2.83618 R2 2.52650 -0.00003 0.00000 -0.00003 -0.00002 2.52648 R3 2.05706 -0.00002 -0.00007 -0.00003 -0.00010 2.05696 R4 2.90482 -0.00001 -0.00001 0.00003 0.00002 2.90484 R5 2.09841 0.00002 0.00010 0.00002 0.00011 2.09852 R6 2.09365 -0.00001 -0.00008 0.00000 -0.00008 2.09357 R7 2.90010 -0.00004 -0.00015 0.00006 -0.00008 2.90001 R8 2.08758 0.00001 -0.00006 0.00008 0.00002 2.08760 R9 2.09204 0.00000 -0.00004 0.00003 -0.00001 2.09203 R10 2.90505 -0.00007 -0.00019 -0.00005 -0.00025 2.90481 R11 2.09180 0.00005 0.00013 0.00006 0.00019 2.09199 R12 2.08772 -0.00002 -0.00011 0.00001 -0.00010 2.08762 R13 2.83625 -0.00004 -0.00005 -0.00007 -0.00012 2.83613 R14 2.09832 0.00003 0.00007 0.00009 0.00016 2.09848 R15 2.09368 -0.00002 -0.00004 -0.00004 -0.00008 2.09360 R16 2.05703 -0.00001 -0.00001 -0.00004 -0.00005 2.05699 A1 2.15388 0.00000 -0.00012 0.00006 -0.00006 2.15382 A2 2.00582 0.00000 0.00005 -0.00003 0.00002 2.00583 A3 2.12337 0.00000 0.00007 -0.00002 0.00004 2.12342 A4 1.96373 -0.00001 0.00008 -0.00002 0.00006 1.96380 A5 1.89560 0.00000 -0.00001 -0.00010 -0.00011 1.89549 A6 1.92041 0.00000 -0.00002 0.00010 0.00008 1.92049 A7 1.91689 0.00001 -0.00009 0.00001 -0.00008 1.91681 A8 1.91441 0.00001 0.00007 0.00009 0.00016 1.91457 A9 1.84921 -0.00001 -0.00004 -0.00008 -0.00012 1.84909 A10 1.93539 -0.00001 -0.00007 -0.00009 -0.00015 1.93524 A11 1.92139 0.00001 -0.00002 0.00007 0.00005 1.92144 A12 1.91186 -0.00001 -0.00004 0.00000 -0.00004 1.91182 A13 1.92471 -0.00001 -0.00004 0.00000 -0.00004 1.92467 A14 1.91269 0.00002 0.00018 0.00007 0.00024 1.91293 A15 1.85613 0.00000 -0.00001 -0.00005 -0.00006 1.85607 A16 1.93529 0.00001 -0.00024 0.00010 -0.00014 1.93516 A17 1.91321 -0.00001 0.00005 -0.00020 -0.00015 1.91306 A18 1.92460 0.00000 -0.00003 0.00010 0.00008 1.92468 A19 1.91169 0.00001 0.00018 -0.00002 0.00015 1.91184 A20 1.92143 -0.00001 0.00004 0.00002 0.00005 1.92148 A21 1.85595 0.00000 0.00002 0.00000 0.00001 1.85597 A22 1.96382 0.00001 0.00005 -0.00013 -0.00008 1.96374 A23 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91683 A24 1.91446 0.00000 -0.00010 0.00018 0.00008 1.91454 A25 1.89574 0.00000 -0.00010 -0.00008 -0.00019 1.89555 A26 1.92033 0.00000 0.00014 0.00006 0.00019 1.92053 A27 1.84903 0.00000 0.00002 0.00000 0.00003 1.84906 A28 2.15394 0.00000 -0.00011 0.00001 -0.00009 2.15385 A29 2.12337 0.00000 0.00005 -0.00001 0.00004 2.12341 A30 2.00576 0.00000 0.00006 -0.00001 0.00005 2.00581 D1 -0.27749 -0.00001 0.00006 -0.00024 -0.00018 -0.27767 D2 1.84842 0.00000 -0.00001 -0.00031 -0.00032 1.84810 D3 -2.41788 -0.00001 -0.00007 -0.00041 -0.00049 -2.41837 D4 2.88023 -0.00001 -0.00003 -0.00036 -0.00039 2.87984 D5 -1.27704 0.00000 -0.00010 -0.00043 -0.00053 -1.27757 D6 0.73984 -0.00001 -0.00016 -0.00053 -0.00069 0.73915 D7 0.02485 0.00000 0.00032 0.00050 0.00081 0.02566 D8 -3.13356 0.00001 0.00046 0.00001 0.00047 -3.13309 D9 -3.13392 0.00001 0.00041 0.00062 0.00103 -3.13289 D10 -0.00915 0.00001 0.00056 0.00014 0.00069 -0.00846 D11 0.77151 0.00000 0.00000 -0.00006 -0.00006 0.77146 D12 2.90629 0.00000 -0.00010 -0.00007 -0.00017 2.90612 D13 -1.34176 -0.00001 -0.00015 -0.00009 -0.00024 -1.34200 D14 -1.34227 0.00000 0.00003 0.00008 0.00010 -1.34216 D15 0.79251 0.00000 -0.00008 0.00007 -0.00001 0.79250 D16 2.82764 -0.00001 -0.00013 0.00005 -0.00008 2.82757 D17 2.91528 0.00001 0.00008 0.00012 0.00020 2.91548 D18 -1.23313 0.00000 -0.00002 0.00011 0.00009 -1.23304 D19 0.80200 -0.00001 -0.00007 0.00009 0.00002 0.80203 D20 -1.03490 0.00000 -0.00028 -0.00004 -0.00033 -1.03523 D21 1.07795 0.00001 -0.00019 -0.00014 -0.00033 1.07762 D22 3.11553 0.00000 -0.00015 -0.00021 -0.00036 3.11518 D23 3.11545 -0.00001 -0.00019 -0.00008 -0.00027 3.11518 D24 -1.05489 0.00000 -0.00009 -0.00018 -0.00027 -1.05516 D25 0.98269 0.00000 -0.00005 -0.00024 -0.00030 0.98239 D26 1.07789 -0.00001 -0.00026 -0.00005 -0.00032 1.07757 D27 -3.09245 0.00000 -0.00016 -0.00015 -0.00032 -3.09276 D28 -1.05486 0.00000 -0.00013 -0.00022 -0.00034 -1.05521 D29 0.77092 0.00001 0.00067 0.00027 0.00094 0.77187 D30 -1.34306 0.00001 0.00077 0.00048 0.00125 -1.34181 D31 2.91468 0.00001 0.00081 0.00038 0.00119 2.91587 D32 -1.34282 0.00001 0.00065 0.00047 0.00112 -1.34170 D33 2.82638 0.00001 0.00075 0.00068 0.00143 2.82780 D34 0.80094 0.00001 0.00078 0.00059 0.00137 0.80230 D35 2.90553 0.00000 0.00050 0.00048 0.00098 2.90651 D36 0.79154 0.00000 0.00060 0.00069 0.00129 0.79283 D37 -1.23390 0.00000 0.00064 0.00059 0.00123 -1.23267 D38 -0.27696 0.00000 -0.00070 -0.00047 -0.00117 -0.27813 D39 2.88042 0.00000 -0.00084 -0.00001 -0.00085 2.87957 D40 1.84906 0.00000 -0.00075 -0.00064 -0.00138 1.84768 D41 -1.27674 0.00000 -0.00088 -0.00018 -0.00107 -1.27781 D42 -2.41742 0.00000 -0.00070 -0.00065 -0.00135 -2.41877 D43 0.73996 0.00000 -0.00084 -0.00020 -0.00104 0.73893 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002012 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-8.839924D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817870 0.775133 -0.091074 2 6 0 0.022126 -0.460062 0.054600 3 6 0 -0.752544 -1.627600 0.686774 4 6 0 -2.152224 -1.752945 0.070132 5 6 0 -2.959371 -0.461120 0.276422 6 6 0 -2.152112 0.772176 -0.006008 7 1 0 -0.191136 -2.570102 0.556773 8 1 0 0.395258 -0.755108 -0.948847 9 1 0 0.922373 -0.237562 0.660752 10 1 0 -2.734190 1.684379 -0.124011 11 1 0 -0.260011 1.688505 -0.289491 12 1 0 -2.063511 -1.965184 -1.012741 13 1 0 -2.689785 -2.610973 0.511978 14 1 0 -3.328920 -0.410880 1.322387 15 1 0 -3.862572 -0.478751 -0.364928 16 1 0 -0.840733 -1.465529 1.778344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500840 0.000000 3 C 2.526349 1.537173 0.000000 4 C 2.863157 2.529740 1.534622 0.000000 5 C 2.499880 2.989737 2.529654 1.537158 0.000000 6 C 1.336955 2.499879 2.863156 2.526269 1.500817 7 H 3.464548 2.179433 1.104712 2.179548 3.491350 8 H 2.132860 1.110489 2.180355 2.919531 3.583469 9 H 2.149242 1.107869 2.176747 3.478271 3.907125 10 H 2.121343 3.496828 3.943793 3.491644 2.194133 11 H 1.088497 2.194161 3.491738 3.943778 3.496811 12 H 3.148083 2.784688 2.172774 1.107035 2.174101 13 H 3.915795 3.491428 2.179559 1.104722 2.179457 14 H 3.116067 3.583185 2.919269 2.180344 1.110466 15 H 3.304154 3.907330 3.478248 2.176727 1.107887 16 H 2.918186 2.174116 1.107054 2.172695 2.784463 6 7 8 9 10 6 C 0.000000 7 H 3.915734 0.000000 8 H 3.116190 2.430011 0.000000 9 H 3.304028 2.586785 1.771021 0.000000 10 H 1.088510 5.003119 4.052764 4.204779 0.000000 11 H 2.121337 4.342423 2.614455 2.451679 2.479710 12 H 2.917962 2.516960 2.741152 3.834157 3.815621 13 H 3.464549 2.499384 3.885323 4.324685 4.342408 14 H 2.132869 3.885112 4.375672 4.305961 2.614552 15 H 2.149259 4.324665 4.306559 4.899581 2.451615 16 H 3.148166 1.770393 3.077327 2.421870 4.138364 11 12 13 14 15 11 H 0.000000 12 H 4.138255 0.000000 13 H 5.003166 1.770319 0.000000 14 H 4.052626 3.077328 2.430158 0.000000 15 H 4.204895 2.421934 2.586652 1.770996 0.000000 16 H 3.815902 3.087878 2.516886 2.740668 3.833909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667290 1.306932 0.044043 2 6 0 -1.490521 0.053985 0.114298 3 6 0 -0.700734 -1.193980 -0.311990 4 6 0 0.701252 -1.193648 0.312108 5 6 0 1.490449 0.054563 -0.114495 6 6 0 0.666767 1.307168 -0.043928 7 1 0 -1.249073 -2.107799 -0.021046 8 1 0 -1.858409 -0.070317 1.154678 9 1 0 -2.394435 0.157779 -0.517794 10 1 0 1.236480 2.233754 -0.085409 11 1 0 -1.237329 2.233299 0.085574 12 1 0 0.616720 -1.219038 1.415619 13 1 0 1.249952 -2.107320 0.021345 14 1 0 1.858046 -0.069631 -1.154968 15 1 0 2.394562 0.158660 0.517294 16 1 0 -0.616052 -1.219509 -1.415506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111531 4.5414056 2.5447561 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4418611808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000016 0.000108 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618508065779E-02 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002594 -0.000006376 0.000011342 2 6 -0.000006520 -0.000006238 -0.000006831 3 6 -0.000009353 0.000017007 -0.000000677 4 6 0.000008460 0.000006808 0.000001302 5 6 -0.000011194 -0.000015589 -0.000015081 6 6 -0.000004239 0.000015552 0.000002977 7 1 0.000003443 -0.000009749 0.000001835 8 1 0.000004296 -0.000000110 0.000003727 9 1 0.000005748 -0.000001186 -0.000001816 10 1 0.000001196 0.000000752 -0.000003392 11 1 0.000002579 0.000003092 -0.000004213 12 1 0.000003609 0.000000121 -0.000005950 13 1 -0.000001369 -0.000005041 0.000005123 14 1 -0.000005274 0.000001400 0.000006821 15 1 -0.000000588 0.000002558 0.000005344 16 1 0.000006610 -0.000003002 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017007 RMS 0.000006708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012989 RMS 0.000003559 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -8.02D-08 DEPred=-8.84D-08 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.15D-03 DXMaxT set to 2.81D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00295 0.00712 0.01464 0.01740 Eigenvalues --- 0.02894 0.03225 0.03994 0.04215 0.05198 Eigenvalues --- 0.05397 0.05631 0.06356 0.07210 0.08479 Eigenvalues --- 0.09390 0.09564 0.09815 0.10123 0.11645 Eigenvalues --- 0.12652 0.15990 0.16061 0.17885 0.18907 Eigenvalues --- 0.21882 0.28473 0.28937 0.30160 0.31795 Eigenvalues --- 0.32047 0.32608 0.32755 0.32935 0.32979 Eigenvalues --- 0.33248 0.34461 0.34964 0.35069 0.38021 Eigenvalues --- 0.44047 0.62818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.47954206D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92515 0.08390 -0.00114 -0.02365 0.01574 Iteration 1 RMS(Cart)= 0.00011372 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 0.00000 0.00000 0.00001 0.00001 2.83618 R2 2.52648 0.00001 0.00000 0.00002 0.00002 2.52649 R3 2.05696 0.00000 -0.00001 0.00001 0.00001 2.05697 R4 2.90484 -0.00001 0.00000 -0.00003 -0.00003 2.90481 R5 2.09852 0.00000 0.00001 -0.00001 0.00000 2.09852 R6 2.09357 0.00000 -0.00001 0.00001 0.00001 2.09357 R7 2.90001 0.00000 -0.00001 -0.00001 -0.00002 2.89999 R8 2.08760 0.00001 -0.00001 0.00004 0.00003 2.08763 R9 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 R10 2.90481 0.00001 -0.00001 0.00001 0.00000 2.90481 R11 2.09199 0.00001 0.00001 0.00001 0.00002 2.09202 R12 2.08762 0.00001 -0.00001 0.00002 0.00001 2.08764 R13 2.83613 0.00001 0.00002 0.00002 0.00003 2.83616 R14 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R15 2.09360 0.00000 0.00001 -0.00002 -0.00001 2.09359 R16 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 A1 2.15382 0.00001 -0.00002 0.00003 0.00001 2.15383 A2 2.00583 0.00000 0.00001 -0.00002 -0.00001 2.00583 A3 2.12342 0.00000 0.00001 -0.00001 0.00000 2.12341 A4 1.96380 0.00000 -0.00003 -0.00002 -0.00004 1.96375 A5 1.89549 0.00000 0.00002 0.00002 0.00004 1.89553 A6 1.92049 0.00000 0.00000 0.00003 0.00003 1.92052 A7 1.91681 0.00000 0.00000 0.00001 0.00001 1.91682 A8 1.91457 0.00000 0.00001 0.00001 0.00002 1.91459 A9 1.84909 0.00000 0.00000 -0.00005 -0.00005 1.84904 A10 1.93524 0.00000 -0.00002 -0.00001 -0.00002 1.93521 A11 1.92144 0.00000 0.00001 0.00001 0.00002 1.92146 A12 1.91182 0.00000 -0.00001 0.00000 -0.00001 1.91182 A13 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A14 1.91293 0.00000 0.00002 0.00006 0.00008 1.91301 A15 1.85607 0.00000 0.00000 -0.00004 -0.00004 1.85603 A16 1.93516 0.00001 0.00001 0.00004 0.00005 1.93520 A17 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A18 1.92468 0.00000 -0.00001 -0.00003 -0.00003 1.92464 A19 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A20 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92147 A21 1.85597 0.00000 0.00000 0.00002 0.00002 1.85598 A22 1.96374 -0.00001 0.00003 -0.00003 0.00000 1.96374 A23 1.91683 0.00000 -0.00001 0.00001 0.00000 1.91684 A24 1.91454 0.00001 -0.00002 0.00006 0.00004 1.91458 A25 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89553 A26 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A27 1.84906 0.00000 0.00000 -0.00003 -0.00003 1.84903 A28 2.15385 0.00000 0.00001 -0.00002 -0.00001 2.15385 A29 2.12341 0.00000 -0.00001 0.00000 0.00000 2.12340 A30 2.00581 0.00000 0.00000 0.00002 0.00001 2.00582 D1 -0.27767 0.00000 -0.00016 -0.00006 -0.00023 -0.27790 D2 1.84810 0.00000 -0.00017 -0.00004 -0.00021 1.84789 D3 -2.41837 0.00000 -0.00016 -0.00007 -0.00024 -2.41860 D4 2.87984 0.00000 -0.00015 0.00005 -0.00011 2.87974 D5 -1.27757 0.00000 -0.00016 0.00006 -0.00009 -1.27766 D6 0.73915 0.00000 -0.00015 0.00003 -0.00012 0.73903 D7 0.02566 0.00000 -0.00003 0.00007 0.00003 0.02569 D8 -3.13309 0.00000 0.00003 0.00010 0.00013 -3.13296 D9 -3.13289 0.00000 -0.00005 -0.00005 -0.00010 -3.13299 D10 -0.00846 0.00000 0.00001 -0.00001 0.00000 -0.00846 D11 0.77146 0.00000 0.00018 0.00002 0.00020 0.77166 D12 2.90612 0.00000 0.00018 -0.00001 0.00016 2.90629 D13 -1.34200 0.00000 0.00017 -0.00005 0.00012 -1.34188 D14 -1.34216 0.00000 0.00018 -0.00001 0.00017 -1.34199 D15 0.79250 0.00000 0.00017 -0.00003 0.00014 0.79264 D16 2.82757 0.00000 0.00017 -0.00008 0.00009 2.82766 D17 2.91548 0.00000 0.00017 0.00004 0.00021 2.91570 D18 -1.23304 0.00000 0.00017 0.00001 0.00018 -1.23286 D19 0.80203 0.00000 0.00016 -0.00003 0.00013 0.80216 D20 -1.03523 0.00000 -0.00001 -0.00001 -0.00003 -1.03525 D21 1.07762 0.00000 -0.00001 -0.00001 -0.00001 1.07761 D22 3.11518 0.00000 -0.00001 -0.00001 -0.00002 3.11516 D23 3.11518 0.00000 -0.00001 0.00000 -0.00002 3.11516 D24 -1.05516 0.00000 -0.00001 0.00001 0.00000 -1.05516 D25 0.98239 0.00000 -0.00001 0.00001 -0.00001 0.98238 D26 1.07757 0.00000 -0.00002 0.00002 0.00000 1.07757 D27 -3.09276 0.00000 -0.00001 0.00003 0.00002 -3.09274 D28 -1.05521 0.00000 -0.00002 0.00003 0.00001 -1.05520 D29 0.77187 0.00000 -0.00018 0.00000 -0.00017 0.77170 D30 -1.34181 0.00000 -0.00019 0.00003 -0.00016 -1.34197 D31 2.91587 0.00000 -0.00017 0.00003 -0.00014 2.91573 D32 -1.34170 0.00000 -0.00018 0.00001 -0.00017 -1.34187 D33 2.82780 0.00000 -0.00020 0.00004 -0.00016 2.82765 D34 0.80230 0.00000 -0.00018 0.00003 -0.00014 0.80216 D35 2.90651 0.00000 -0.00018 -0.00001 -0.00019 2.90632 D36 0.79283 0.00000 -0.00019 0.00002 -0.00018 0.79265 D37 -1.23267 0.00000 -0.00017 0.00001 -0.00016 -1.23283 D38 -0.27813 0.00000 0.00021 -0.00002 0.00018 -0.27795 D39 2.87957 0.00000 0.00015 -0.00006 0.00010 2.87966 D40 1.84768 0.00000 0.00022 -0.00004 0.00018 1.84786 D41 -1.27781 0.00000 0.00016 -0.00007 0.00009 -1.27772 D42 -2.41877 0.00000 0.00021 -0.00008 0.00013 -2.41864 D43 0.73893 0.00000 0.00016 -0.00011 0.00005 0.73897 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.188257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1105 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,12) 1.107 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4049 -DE/DX = 0.0 ! ! A2 A(2,1,11) 114.9259 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.6628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5172 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6034 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0362 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.825 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.6967 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8811 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0906 -DE/DX = 0.0 ! ! A12 A(2,3,16) 109.5395 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2756 -DE/DX = 0.0 ! ! A14 A(4,3,16) 109.603 -DE/DX = 0.0 ! ! A15 A(7,3,16) 106.3448 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8763 -DE/DX = 0.0 ! ! A17 A(3,4,12) 109.6102 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.2759 -DE/DX = 0.0 ! ! A19 A(5,4,12) 109.5404 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.0929 -DE/DX = 0.0 ! ! A21 A(12,4,13) 106.339 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5139 -DE/DX = 0.0 ! ! A23 A(4,5,14) 109.8265 -DE/DX = 0.0 ! ! A24 A(4,5,15) 109.6951 -DE/DX = 0.0 ! ! A25 A(6,5,14) 108.607 -DE/DX = 0.0 ! ! A26 A(6,5,15) 110.038 -DE/DX = 0.0 ! ! A27 A(14,5,15) 105.9433 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4068 -DE/DX = 0.0 ! ! A29 A(1,6,10) 121.6623 -DE/DX = 0.0 ! ! A30 A(5,6,10) 114.9244 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.9093 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 105.8884 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -138.5621 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 165.0029 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) -73.1994 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 42.3501 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4704 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.5127 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) -179.5016 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -0.4847 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.2012 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 166.5085 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -76.8908 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -76.9003 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.4069 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 162.0076 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 167.0448 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.648 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 45.9527 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -59.3141 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 61.7432 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) 178.4865 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 178.4864 -DE/DX = 0.0 ! ! D24 D(7,3,4,12) -60.4562 -DE/DX = 0.0 ! ! D25 D(7,3,4,13) 56.287 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 61.7405 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) -177.2022 -DE/DX = 0.0 ! ! D28 D(16,3,4,13) -60.4589 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.2248 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -76.8802 -DE/DX = 0.0 ! ! D31 D(3,4,5,15) 167.0672 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -76.8738 -DE/DX = 0.0 ! ! D33 D(12,4,5,14) 162.0213 -DE/DX = 0.0 ! ! D34 D(12,4,5,15) 45.9686 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 166.5308 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 45.4258 -DE/DX = 0.0 ! ! D37 D(13,4,5,15) -70.6268 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9356 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 164.9871 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 105.8643 -DE/DX = 0.0 ! ! D41 D(14,5,6,10) -73.213 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -138.5854 -DE/DX = 0.0 ! ! D43 D(15,5,6,10) 42.3373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817870 0.775133 -0.091074 2 6 0 0.022126 -0.460062 0.054600 3 6 0 -0.752544 -1.627600 0.686774 4 6 0 -2.152224 -1.752945 0.070132 5 6 0 -2.959371 -0.461120 0.276422 6 6 0 -2.152112 0.772176 -0.006008 7 1 0 -0.191136 -2.570102 0.556773 8 1 0 0.395258 -0.755108 -0.948847 9 1 0 0.922373 -0.237562 0.660752 10 1 0 -2.734190 1.684379 -0.124011 11 1 0 -0.260011 1.688505 -0.289491 12 1 0 -2.063511 -1.965184 -1.012741 13 1 0 -2.689785 -2.610973 0.511978 14 1 0 -3.328920 -0.410880 1.322387 15 1 0 -3.862572 -0.478751 -0.364928 16 1 0 -0.840733 -1.465529 1.778344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500840 0.000000 3 C 2.526349 1.537173 0.000000 4 C 2.863157 2.529740 1.534622 0.000000 5 C 2.499880 2.989737 2.529654 1.537158 0.000000 6 C 1.336955 2.499879 2.863156 2.526269 1.500817 7 H 3.464548 2.179433 1.104712 2.179548 3.491350 8 H 2.132860 1.110489 2.180355 2.919531 3.583469 9 H 2.149242 1.107869 2.176747 3.478271 3.907125 10 H 2.121343 3.496828 3.943793 3.491644 2.194133 11 H 1.088497 2.194161 3.491738 3.943778 3.496811 12 H 3.148083 2.784688 2.172774 1.107035 2.174101 13 H 3.915795 3.491428 2.179559 1.104722 2.179457 14 H 3.116067 3.583185 2.919269 2.180344 1.110466 15 H 3.304154 3.907330 3.478248 2.176727 1.107887 16 H 2.918186 2.174116 1.107054 2.172695 2.784463 6 7 8 9 10 6 C 0.000000 7 H 3.915734 0.000000 8 H 3.116190 2.430011 0.000000 9 H 3.304028 2.586785 1.771021 0.000000 10 H 1.088510 5.003119 4.052764 4.204779 0.000000 11 H 2.121337 4.342423 2.614455 2.451679 2.479710 12 H 2.917962 2.516960 2.741152 3.834157 3.815621 13 H 3.464549 2.499384 3.885323 4.324685 4.342408 14 H 2.132869 3.885112 4.375672 4.305961 2.614552 15 H 2.149259 4.324665 4.306559 4.899581 2.451615 16 H 3.148166 1.770393 3.077327 2.421870 4.138364 11 12 13 14 15 11 H 0.000000 12 H 4.138255 0.000000 13 H 5.003166 1.770319 0.000000 14 H 4.052626 3.077328 2.430158 0.000000 15 H 4.204895 2.421934 2.586652 1.770996 0.000000 16 H 3.815902 3.087878 2.516886 2.740668 3.833909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667290 1.306932 0.044043 2 6 0 -1.490521 0.053985 0.114298 3 6 0 -0.700734 -1.193980 -0.311990 4 6 0 0.701252 -1.193648 0.312108 5 6 0 1.490449 0.054563 -0.114495 6 6 0 0.666767 1.307168 -0.043928 7 1 0 -1.249073 -2.107799 -0.021046 8 1 0 -1.858409 -0.070317 1.154678 9 1 0 -2.394435 0.157779 -0.517794 10 1 0 1.236480 2.233754 -0.085409 11 1 0 -1.237329 2.233299 0.085574 12 1 0 0.616720 -1.219038 1.415619 13 1 0 1.249952 -2.107320 0.021345 14 1 0 1.858046 -0.069631 -1.154968 15 1 0 2.394562 0.158660 0.517294 16 1 0 -0.616052 -1.219509 -1.415506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111531 4.5414056 2.5447561 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256195 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877962 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867973 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877963 0.000000 0.000000 0.000000 14 H 0.000000 0.860937 0.000000 0.000000 15 H 0.000000 0.000000 0.867464 0.000000 16 H 0.000000 0.000000 0.000000 0.867558 Mulliken charges: 1 1 C -0.156647 2 C -0.256194 3 C -0.245263 4 C -0.245271 5 C -0.256195 6 C -0.156644 7 H 0.122038 8 H 0.139060 9 H 0.132539 10 H 0.132027 11 H 0.132028 12 H 0.132444 13 H 0.122037 14 H 0.139063 15 H 0.132536 16 H 0.132442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024619 2 C 0.015405 3 C 0.009217 4 C 0.009209 5 C 0.015404 6 C -0.024617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3717 Z= -0.0002 Tot= 0.3717 N-N= 1.464418611808D+02 E-N=-2.509585239331D+02 KE=-2.116777328797D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|JHT114|06-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.8178699068,0.7751329232,-0.0910742559|C,0.0221256 015,-0.4600617997,0.0545995542|C,-0.7525436568,-1.6275998455,0.6867738 393|C,-2.1522238752,-1.752945253,0.070131561|C,-2.9593707225,-0.461119 7124,0.2764216125|C,-2.1521123084,0.7721757761,-0.0060076533|H,-0.1911 360359,-2.5701017653,0.5567728016|H,0.3952582128,-0.7551077619,-0.9488 472681|H,0.9223732441,-0.2375620893,0.6607520417|H,-2.7341901024,1.684 37902,-0.124011446|H,-0.2600107999,1.6885054315,-0.2894908862|H,-2.063 5110023,-1.9651841511,-1.0127405475|H,-2.6897847238,-2.6109729813,0.51 19781343|H,-3.3289203237,-0.4108796128,1.3223874026|H,-3.8625720165,-0 .4787508826,-0.3649283807|H,-0.8407326442,-1.465528926,1.7783435004||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=5.555e-009|RMSF=6 .708e-006|Dipole=0.0018955,-0.144086,0.0250358|PG=C01 [X(C6H10)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:37:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8178699068,0.7751329232,-0.0910742559 C,0,0.0221256015,-0.4600617997,0.0545995542 C,0,-0.7525436568,-1.6275998455,0.6867738393 C,0,-2.1522238752,-1.752945253,0.070131561 C,0,-2.9593707225,-0.4611197124,0.2764216125 C,0,-2.1521123084,0.7721757761,-0.0060076533 H,0,-0.1911360359,-2.5701017653,0.5567728016 H,0,0.3952582128,-0.7551077619,-0.9488472681 H,0,0.9223732441,-0.2375620893,0.6607520417 H,0,-2.7341901024,1.68437902,-0.124011446 H,0,-0.2600107999,1.6885054315,-0.2894908862 H,0,-2.0635110023,-1.9651841511,-1.0127405475 H,0,-2.6897847238,-2.6109729813,0.5119781343 H,0,-3.3289203237,-0.4108796128,1.3223874026 H,0,-3.8625720165,-0.4787508826,-0.3649283807 H,0,-0.8407326442,-1.465528926,1.7783435004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1105 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1079 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5346 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1047 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.107 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 114.9259 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 121.6628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.5172 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.6034 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.0362 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.825 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.6967 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 105.9452 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8811 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 110.0906 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 109.5395 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.2756 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 109.603 calculate D2E/DX2 analytically ! ! A15 A(7,3,16) 106.3448 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.8763 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 109.6102 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.2759 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 109.5404 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.0929 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 106.339 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5139 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 109.8265 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 109.6951 calculate D2E/DX2 analytically ! ! A25 A(6,5,14) 108.607 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 110.038 calculate D2E/DX2 analytically ! ! A27 A(14,5,15) 105.9433 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4068 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 121.6623 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 114.9244 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -15.9093 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 105.8884 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -138.5621 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 165.0029 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,8) -73.1994 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 42.3501 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.4704 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.5127 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) -179.5016 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) -0.4847 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 44.2012 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 166.5085 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -76.8908 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -76.9003 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 45.4069 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 162.0076 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 167.0448 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -70.648 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,16) 45.9527 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -59.3141 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,12) 61.7432 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,13) 178.4865 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 178.4864 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,12) -60.4562 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,13) 56.287 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,5) 61.7405 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,12) -177.2022 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,13) -60.4589 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 44.2248 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,14) -76.8802 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,15) 167.0672 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) -76.8738 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,14) 162.0213 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,15) 45.9686 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 166.5308 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 45.4258 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,15) -70.6268 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -15.9356 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) 164.9871 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 105.8643 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,10) -73.213 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -138.5854 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,10) 42.3373 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817870 0.775133 -0.091074 2 6 0 0.022126 -0.460062 0.054600 3 6 0 -0.752544 -1.627600 0.686774 4 6 0 -2.152224 -1.752945 0.070132 5 6 0 -2.959371 -0.461120 0.276422 6 6 0 -2.152112 0.772176 -0.006008 7 1 0 -0.191136 -2.570102 0.556773 8 1 0 0.395258 -0.755108 -0.948847 9 1 0 0.922373 -0.237562 0.660752 10 1 0 -2.734190 1.684379 -0.124011 11 1 0 -0.260011 1.688505 -0.289491 12 1 0 -2.063511 -1.965184 -1.012741 13 1 0 -2.689785 -2.610973 0.511978 14 1 0 -3.328920 -0.410880 1.322387 15 1 0 -3.862572 -0.478751 -0.364928 16 1 0 -0.840733 -1.465529 1.778344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500840 0.000000 3 C 2.526349 1.537173 0.000000 4 C 2.863157 2.529740 1.534622 0.000000 5 C 2.499880 2.989737 2.529654 1.537158 0.000000 6 C 1.336955 2.499879 2.863156 2.526269 1.500817 7 H 3.464548 2.179433 1.104712 2.179548 3.491350 8 H 2.132860 1.110489 2.180355 2.919531 3.583469 9 H 2.149242 1.107869 2.176747 3.478271 3.907125 10 H 2.121343 3.496828 3.943793 3.491644 2.194133 11 H 1.088497 2.194161 3.491738 3.943778 3.496811 12 H 3.148083 2.784688 2.172774 1.107035 2.174101 13 H 3.915795 3.491428 2.179559 1.104722 2.179457 14 H 3.116067 3.583185 2.919269 2.180344 1.110466 15 H 3.304154 3.907330 3.478248 2.176727 1.107887 16 H 2.918186 2.174116 1.107054 2.172695 2.784463 6 7 8 9 10 6 C 0.000000 7 H 3.915734 0.000000 8 H 3.116190 2.430011 0.000000 9 H 3.304028 2.586785 1.771021 0.000000 10 H 1.088510 5.003119 4.052764 4.204779 0.000000 11 H 2.121337 4.342423 2.614455 2.451679 2.479710 12 H 2.917962 2.516960 2.741152 3.834157 3.815621 13 H 3.464549 2.499384 3.885323 4.324685 4.342408 14 H 2.132869 3.885112 4.375672 4.305961 2.614552 15 H 2.149259 4.324665 4.306559 4.899581 2.451615 16 H 3.148166 1.770393 3.077327 2.421870 4.138364 11 12 13 14 15 11 H 0.000000 12 H 4.138255 0.000000 13 H 5.003166 1.770319 0.000000 14 H 4.052626 3.077328 2.430158 0.000000 15 H 4.204895 2.421934 2.586652 1.770996 0.000000 16 H 3.815902 3.087878 2.516886 2.740668 3.833909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667290 1.306932 0.044043 2 6 0 -1.490521 0.053985 0.114298 3 6 0 -0.700734 -1.193980 -0.311990 4 6 0 0.701252 -1.193648 0.312108 5 6 0 1.490449 0.054563 -0.114495 6 6 0 0.666767 1.307168 -0.043928 7 1 0 -1.249073 -2.107799 -0.021046 8 1 0 -1.858409 -0.070317 1.154678 9 1 0 -2.394435 0.157779 -0.517794 10 1 0 1.236480 2.233754 -0.085409 11 1 0 -1.237329 2.233299 0.085574 12 1 0 0.616720 -1.219038 1.415619 13 1 0 1.249952 -2.107320 0.021345 14 1 0 1.858046 -0.069631 -1.154968 15 1 0 2.394562 0.158660 0.517294 16 1 0 -0.616052 -1.219509 -1.415506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111531 4.5414056 2.5447561 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4418611808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\cyclohexene_2.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=895124. 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) = -0.618508065736E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256195 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877962 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867973 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877963 0.000000 0.000000 0.000000 14 H 0.000000 0.860937 0.000000 0.000000 15 H 0.000000 0.000000 0.867464 0.000000 16 H 0.000000 0.000000 0.000000 0.867558 Mulliken charges: 1 1 C -0.156647 2 C -0.256194 3 C -0.245263 4 C -0.245271 5 C -0.256195 6 C -0.156644 7 H 0.122038 8 H 0.139060 9 H 0.132539 10 H 0.132027 11 H 0.132028 12 H 0.132444 13 H 0.122037 14 H 0.139063 15 H 0.132536 16 H 0.132442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024618 2 C 0.015405 3 C 0.009217 4 C 0.009209 5 C 0.015404 6 C -0.024617 APT charges: 1 1 C -0.129118 2 C -0.292148 3 C -0.217286 4 C -0.217302 5 C -0.292140 6 C -0.129116 7 H 0.113938 8 H 0.132877 9 H 0.134523 10 H 0.139660 11 H 0.139663 12 H 0.117545 13 H 0.113939 14 H 0.132879 15 H 0.134520 16 H 0.117538 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010545 2 C -0.024748 3 C 0.014190 4 C 0.014182 5 C -0.024741 6 C 0.010544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3717 Z= -0.0002 Tot= 0.3717 N-N= 1.464418611808D+02 E-N=-2.509585239346D+02 KE=-2.116777328786D+01 Exact polarizability: 59.566 0.003 39.689 -2.193 0.000 28.853 Approx polarizability: 42.262 0.003 26.399 -1.783 0.000 20.191 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 --- -3.2924 -3.0177 -2.5406 0.0102 0.0149 0.1498 Low frequencies --- 119.2502 243.5709 343.2949 Diagonal vibrational polarizability: 3.6284333 1.9679484 6.5543374 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.2502 243.5709 343.2949 Red. masses -- 1.7421 1.7372 1.8424 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8572 0.2428 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 2 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 3 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 4 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 5 6 0.02 0.01 0.14 0.01 0.04 0.05 0.05 0.01 0.04 6 6 -0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 7 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 0.01 0.01 0.05 8 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.17 9 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 10 1 -0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 11 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 12 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 13 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 14 1 0.30 0.02 0.24 0.12 0.15 0.08 0.35 -0.07 0.16 15 1 -0.15 0.05 0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 16 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 4 5 6 A A A Frequencies -- 469.4596 480.0935 672.1956 Red. masses -- 2.7737 4.2418 1.7010 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2763 0.2504 43.4823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 2 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 3 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 4 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 5 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 6 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 7 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 8 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 9 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 10 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 11 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 12 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 13 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 14 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 15 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 16 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.01 7 8 9 A A A Frequencies -- 763.9684 806.1598 918.5044 Red. masses -- 1.3111 1.3468 2.3141 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.3038 6.5397 18.5038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 2 6 0.03 0.02 0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 3 6 0.01 -0.01 -0.05 -0.01 0.04 -0.06 -0.09 -0.13 0.04 4 6 0.01 0.01 -0.05 0.01 0.04 0.05 -0.09 0.13 0.04 5 6 0.03 -0.02 0.03 0.04 0.01 0.09 0.12 0.02 0.01 6 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 7 1 0.03 0.04 0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 8 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 -0.01 0.06 -0.03 9 1 0.13 0.08 -0.11 -0.25 0.03 0.27 0.23 -0.03 -0.17 10 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 11 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 12 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 13 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 14 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 15 1 0.13 -0.08 -0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 16 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.1848 942.4535 960.7190 Red. masses -- 1.6651 1.5034 1.9413 Frc consts -- 0.8470 0.7867 1.0557 IR Inten -- 5.9388 4.4339 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 -0.02 0.01 -0.08 0.00 0.05 0.11 2 6 0.08 -0.03 0.03 0.03 0.00 0.11 -0.09 0.04 -0.01 3 6 0.07 0.10 -0.03 0.02 0.01 -0.05 -0.07 -0.10 -0.05 4 6 -0.07 0.10 0.03 0.02 -0.01 -0.05 0.07 -0.10 0.05 5 6 -0.08 -0.03 -0.03 0.03 0.00 0.11 0.09 0.04 0.01 6 6 -0.01 -0.05 -0.06 -0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 0.11 0.14 0.29 0.13 -0.01 0.14 -0.15 -0.05 -0.12 8 1 -0.05 -0.20 -0.04 -0.32 0.10 -0.03 0.02 -0.12 0.01 9 1 0.15 0.03 -0.09 0.22 -0.03 -0.22 -0.15 0.23 0.14 10 1 0.05 -0.06 0.48 0.00 0.00 0.34 -0.01 0.09 0.54 11 1 -0.05 -0.06 -0.48 0.00 0.00 0.34 0.01 0.09 -0.54 12 1 0.05 -0.20 0.02 -0.34 -0.02 -0.06 -0.02 -0.07 0.02 13 1 -0.11 0.14 -0.29 0.13 0.01 0.14 0.15 -0.05 0.12 14 1 0.05 -0.20 0.04 -0.32 -0.10 -0.03 -0.02 -0.12 -0.01 15 1 -0.15 0.03 0.09 0.22 0.03 -0.22 0.15 0.23 -0.14 16 1 -0.05 -0.20 -0.02 -0.34 0.02 -0.06 0.02 -0.07 -0.02 13 14 15 A A A Frequencies -- 995.0416 1027.9399 1071.6948 Red. masses -- 1.9162 2.1213 2.0044 Frc consts -- 1.1178 1.3206 1.3564 IR Inten -- 15.7986 9.1573 0.9086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 2 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 3 6 -0.05 0.10 0.02 0.06 0.01 0.03 0.02 0.02 0.12 4 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 5 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 7 1 -0.41 0.30 0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 8 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 9 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 10 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 11 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 12 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 13 1 -0.41 -0.30 0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 14 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 15 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 16 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 16 17 18 A A A Frequencies -- 1108.9237 1122.2543 1156.1747 Red. masses -- 1.1195 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2283 1.7862 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 2 6 -0.02 -0.01 0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 3 6 0.01 -0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 4 6 0.01 0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 5 6 -0.02 0.01 0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 6 6 0.00 -0.02 -0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 7 1 -0.13 0.07 -0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 8 1 -0.08 -0.46 -0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 9 1 0.03 0.35 0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 10 1 0.09 -0.06 0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 11 1 0.09 0.06 0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 12 1 0.26 0.18 0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 13 1 -0.13 -0.07 -0.01 0.32 0.22 -0.03 0.28 0.16 0.02 14 1 -0.08 0.46 -0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 15 1 0.03 -0.35 0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 16 1 0.26 -0.18 0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 19 20 21 A A A Frequencies -- 1168.7612 1184.4881 1193.3168 Red. masses -- 1.2398 1.4378 1.3885 Frc consts -- 0.9978 1.1885 1.1650 IR Inten -- 0.1104 1.4571 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 2 6 -0.01 0.05 0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 3 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 4 6 -0.05 -0.04 0.05 0.08 0.01 0.11 0.03 0.06 -0.06 5 6 0.01 0.05 -0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 6 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 7 1 0.42 -0.23 0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 8 1 0.02 0.26 0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 9 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 10 1 -0.34 0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 11 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 12 1 0.15 -0.04 0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 13 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 14 1 -0.02 0.26 -0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 15 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 16 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0210 1268.1767 1269.7381 Red. masses -- 1.0650 1.0977 1.1222 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9945 58.6818 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.06 -0.01 0.02 -0.07 0.00 0.02 3 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.00 0.01 -0.06 0.01 0.02 0.07 0.00 -0.02 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.10 -0.02 -0.01 0.03 0.08 -0.07 0.03 -0.07 8 1 -0.03 -0.23 -0.06 0.46 -0.03 0.18 0.45 -0.04 0.18 9 1 -0.01 -0.31 -0.03 0.26 0.04 -0.41 0.25 0.04 -0.41 10 1 -0.23 0.15 0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 11 1 0.23 0.15 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 12 1 0.43 0.20 0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 13 1 0.18 0.10 0.02 -0.01 -0.03 0.08 0.07 0.03 0.07 14 1 0.03 -0.23 0.06 0.46 0.03 0.18 -0.45 -0.04 -0.18 15 1 0.01 -0.31 0.03 0.26 -0.04 -0.41 -0.25 0.04 0.41 16 1 -0.43 0.20 -0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.5228 1288.9971 1293.2503 Red. masses -- 2.0723 1.1009 1.2393 Frc consts -- 2.0114 1.0777 1.2212 IR Inten -- 0.0430 19.3806 8.7657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 2 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 3 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 4 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 5 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 7 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 8 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 0.06 0.10 0.04 9 1 -0.10 0.09 0.12 0.04 -0.02 -0.07 0.03 0.10 -0.04 10 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 11 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 12 1 0.33 0.24 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 13 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 14 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 15 1 0.10 0.09 -0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 16 1 -0.33 0.25 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 28 29 30 A A A Frequencies -- 1308.1698 1323.8317 1344.8485 Red. masses -- 1.8247 1.2996 1.7432 Frc consts -- 1.8398 1.3420 1.8575 IR Inten -- 11.6449 4.0045 25.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 2 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 3 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 4 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 5 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 6 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 7 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 8 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 9 1 -0.01 -0.21 -0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 10 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 11 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 12 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 13 1 -0.28 -0.04 -0.34 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 14 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 15 1 -0.01 0.21 -0.05 0.00 -0.32 0.06 -0.03 -0.39 0.09 16 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.3631 1801.1504 2663.7102 Red. masses -- 2.0050 9.2582 1.0776 Frc consts -- 2.1669 17.6960 4.5049 IR Inten -- 1.0845 0.6451 1.3031 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 2 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 -0.04 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 5 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 0.04 6 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 1 -0.31 0.18 0.00 -0.03 0.02 0.01 0.14 0.23 -0.06 8 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 -0.16 -0.05 0.38 9 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 0.29 -0.03 0.18 10 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 11 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 12 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.36 13 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 -0.14 0.23 0.06 14 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 0.15 -0.05 -0.37 15 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 -0.29 -0.03 -0.18 16 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.37 34 35 36 A A A Frequencies -- 2665.6304 2678.0561 2686.6009 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5226 4.5902 4.6342 IR Inten -- 26.5308 10.3602 77.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 3 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 4 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 5 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.17 -0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 8 1 -0.18 -0.06 0.44 0.12 0.04 -0.29 0.08 0.02 -0.17 9 1 0.35 -0.03 0.21 -0.28 0.03 -0.17 -0.21 0.02 -0.13 10 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 0.01 0.01 -0.24 -0.02 -0.03 0.39 0.02 0.03 -0.39 13 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 14 1 -0.18 0.06 0.44 -0.12 0.04 0.29 0.08 -0.02 -0.17 15 1 0.35 0.03 0.22 0.28 0.03 0.17 -0.21 -0.02 -0.13 16 1 0.01 -0.01 -0.23 0.02 -0.03 -0.39 0.02 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.6494 2740.0878 2743.7635 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6406 4.6337 IR Inten -- 57.6251 2.5083 25.3495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 4 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.02 5 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.05 -0.09 0.03 0.02 0.03 -0.01 -0.27 -0.44 0.15 8 1 -0.15 -0.06 0.44 0.15 0.06 -0.44 0.01 0.00 -0.04 9 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 10 1 0.04 0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 11 1 0.04 -0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 0.46 13 1 -0.05 0.09 0.03 -0.02 0.04 0.01 0.26 -0.44 -0.15 14 1 -0.15 0.06 0.44 -0.15 0.06 0.45 -0.01 0.00 0.04 15 1 -0.41 -0.05 -0.30 -0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.8139 2747.7676 2759.5764 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6930 4.8327 IR Inten -- 83.6509 25.3617 48.9066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 6 6 -0.03 -0.04 0.00 0.01 0.01 0.00 0.03 0.05 0.00 7 1 0.07 0.11 -0.04 0.21 0.35 -0.12 0.01 0.02 -0.01 8 1 0.00 0.00 0.00 -0.04 -0.01 0.10 0.02 0.01 -0.06 9 1 0.04 0.00 0.03 -0.04 0.00 -0.04 0.08 -0.01 0.05 10 1 0.36 0.57 -0.03 -0.10 -0.17 0.01 -0.37 -0.59 0.03 11 1 0.36 -0.57 -0.03 -0.10 0.17 0.01 0.37 -0.59 -0.03 12 1 -0.01 0.00 0.16 -0.04 -0.01 0.51 0.00 0.00 -0.02 13 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 -0.01 0.02 0.01 14 1 0.00 0.00 0.00 -0.04 0.01 0.10 -0.02 0.01 0.06 15 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 -0.01 -0.05 16 1 -0.01 0.00 0.15 -0.04 0.01 0.51 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07844 397.39706 709.20006 X 1.00000 0.00008 -0.00246 Y -0.00008 1.00000 0.00000 Z 0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71115 4.54141 2.54476 Zero-point vibrational energy 356542.0 (Joules/Mol) 85.21559 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.57 350.44 493.92 675.45 690.75 (Kelvin) 967.14 1099.18 1159.88 1321.52 1336.89 1355.98 1382.26 1431.64 1478.97 1541.93 1595.49 1614.67 1663.48 1681.58 1704.21 1716.91 1763.97 1824.62 1826.87 1846.70 1854.58 1860.70 1882.16 1904.70 1934.93 1948.62 2591.45 3832.48 3835.24 3853.12 3865.41 3940.30 3942.37 3947.66 3950.61 3953.42 3970.41 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.632 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725624D-49 -49.139288 -113.147393 Total V=0 0.210912D+14 13.324101 30.679877 Vib (Bot) 0.211070D-61 -61.675573 -142.013254 Vib (Bot) 1 0.171398D+01 0.234007 0.538821 Vib (Bot) 2 0.803708D+00 -0.094902 -0.218520 Vib (Bot) 3 0.539761D+00 -0.267799 -0.616629 Vib (Bot) 4 0.359458D+00 -0.444352 -1.023158 Vib (Bot) 5 0.348335D+00 -0.458003 -1.054592 Vib (V=0) 0.613503D+01 0.787817 1.814016 Vib (V=0) 1 0.228542D+01 0.358967 0.826552 Vib (V=0) 2 0.144654D+01 0.160332 0.369178 Vib (V=0) 3 0.123576D+01 0.091934 0.211686 Vib (V=0) 4 0.111580D+01 0.047586 0.109572 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070487 11.675228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002594 -0.000006377 0.000011341 2 6 -0.000006520 -0.000006237 -0.000006830 3 6 -0.000009353 0.000017007 -0.000000677 4 6 0.000008461 0.000006808 0.000001302 5 6 -0.000011194 -0.000015588 -0.000015080 6 6 -0.000004239 0.000015553 0.000002978 7 1 0.000003443 -0.000009749 0.000001835 8 1 0.000004296 -0.000000110 0.000003727 9 1 0.000005748 -0.000001186 -0.000001817 10 1 0.000001197 0.000000752 -0.000003393 11 1 0.000002579 0.000003092 -0.000004214 12 1 0.000003609 0.000000121 -0.000005950 13 1 -0.000001369 -0.000005041 0.000005123 14 1 -0.000005274 0.000001400 0.000006821 15 1 -0.000000588 0.000002558 0.000005344 16 1 0.000006610 -0.000003002 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017007 RMS 0.000006708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012989 RMS 0.000003559 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27977 0.32128 0.36330 0.36528 0.38201 Eigenvalues --- 0.43747 0.71700 Angle between quadratic step and forces= 72.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012817 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R2 2.52648 0.00001 0.00000 0.00001 0.00001 2.52649 R3 2.05696 0.00000 0.00000 0.00002 0.00002 2.05698 R4 2.90484 -0.00001 0.00000 -0.00003 -0.00003 2.90481 R5 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R6 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R7 2.90001 0.00000 0.00000 -0.00001 -0.00001 2.90000 R8 2.08760 0.00001 0.00000 0.00005 0.00005 2.08765 R9 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 R10 2.90481 0.00001 0.00000 0.00000 0.00000 2.90481 R11 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 R12 2.08762 0.00001 0.00000 0.00003 0.00003 2.08765 R13 2.83613 0.00001 0.00000 0.00004 0.00004 2.83618 R14 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R15 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 R16 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 A1 2.15382 0.00001 0.00000 0.00002 0.00002 2.15385 A2 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00583 A3 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A4 1.96380 0.00000 0.00000 -0.00006 -0.00006 1.96373 A5 1.89549 0.00000 0.00000 0.00004 0.00004 1.89553 A6 1.92049 0.00000 0.00000 0.00004 0.00004 1.92053 A7 1.91681 0.00000 0.00000 0.00003 0.00003 1.91684 A8 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A9 1.84909 0.00000 0.00000 -0.00008 -0.00008 1.84901 A10 1.93524 0.00000 0.00000 -0.00003 -0.00003 1.93521 A11 1.92144 0.00000 0.00000 0.00003 0.00003 1.92148 A12 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A13 1.92467 0.00000 0.00000 -0.00003 -0.00003 1.92465 A14 1.91293 0.00000 0.00000 0.00008 0.00008 1.91302 A15 1.85607 0.00000 0.00000 -0.00007 -0.00007 1.85599 A16 1.93516 0.00001 0.00000 0.00006 0.00006 1.93521 A17 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A18 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A19 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A20 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92148 A21 1.85597 0.00000 0.00000 0.00003 0.00003 1.85599 A22 1.96374 -0.00001 0.00000 0.00000 0.00000 1.96373 A23 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A24 1.91454 0.00001 0.00000 0.00006 0.00006 1.91460 A25 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89553 A26 1.92053 0.00000 0.00000 0.00001 0.00001 1.92053 A27 1.84906 0.00000 0.00000 -0.00005 -0.00005 1.84901 A28 2.15385 0.00000 0.00000 -0.00001 -0.00001 2.15385 A29 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A30 2.00581 0.00000 0.00000 0.00002 0.00002 2.00583 D1 -0.27767 0.00000 0.00000 -0.00026 -0.00026 -0.27793 D2 1.84810 0.00000 0.00000 -0.00023 -0.00023 1.84788 D3 -2.41837 0.00000 0.00000 -0.00028 -0.00028 -2.41865 D4 2.87984 0.00000 0.00000 -0.00015 -0.00015 2.87970 D5 -1.27757 0.00000 0.00000 -0.00011 -0.00011 -1.27768 D6 0.73915 0.00000 0.00000 -0.00017 -0.00017 0.73898 D7 0.02566 0.00000 0.00000 0.00004 0.00004 0.02570 D8 -3.13309 0.00000 0.00000 0.00012 0.00012 -3.13297 D9 -3.13289 0.00000 0.00000 -0.00008 -0.00008 -3.13297 D10 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D11 0.77146 0.00000 0.00000 0.00022 0.00022 0.77168 D12 2.90612 0.00000 0.00000 0.00019 0.00019 2.90632 D13 -1.34200 0.00000 0.00000 0.00013 0.00013 -1.34187 D14 -1.34216 0.00000 0.00000 0.00019 0.00019 -1.34198 D15 0.79250 0.00000 0.00000 0.00016 0.00016 0.79266 D16 2.82757 0.00000 0.00000 0.00009 0.00009 2.82766 D17 2.91548 0.00000 0.00000 0.00025 0.00025 2.91573 D18 -1.23304 0.00000 0.00000 0.00022 0.00022 -1.23282 D19 0.80203 0.00000 0.00000 0.00016 0.00016 0.80218 D20 -1.03523 0.00000 0.00000 -0.00004 -0.00004 -1.03526 D21 1.07762 0.00000 0.00000 -0.00004 -0.00004 1.07759 D22 3.11518 0.00000 0.00000 -0.00004 -0.00004 3.11513 D23 3.11518 0.00000 0.00000 -0.00004 -0.00004 3.11513 D24 -1.05516 0.00000 0.00000 -0.00004 -0.00004 -1.05520 D25 0.98239 0.00000 0.00000 -0.00005 -0.00005 0.98235 D26 1.07757 0.00000 0.00000 0.00001 0.00001 1.07759 D27 -3.09276 0.00000 0.00000 0.00001 0.00001 -3.09275 D28 -1.05521 0.00000 0.00000 0.00001 0.00001 -1.05520 D29 0.77187 0.00000 0.00000 -0.00019 -0.00019 0.77168 D30 -1.34181 0.00000 0.00000 -0.00017 -0.00017 -1.34198 D31 2.91587 0.00000 0.00000 -0.00014 -0.00014 2.91573 D32 -1.34170 0.00000 0.00000 -0.00017 -0.00017 -1.34187 D33 2.82780 0.00000 0.00000 -0.00015 -0.00015 2.82766 D34 0.80230 0.00000 0.00000 -0.00012 -0.00012 0.80218 D35 2.90651 0.00000 0.00000 -0.00020 -0.00020 2.90631 D36 0.79283 0.00000 0.00000 -0.00017 -0.00017 0.79266 D37 -1.23267 0.00000 0.00000 -0.00015 -0.00015 -1.23282 D38 -0.27813 0.00000 0.00000 0.00020 0.00020 -0.27793 D39 2.87957 0.00000 0.00000 0.00013 0.00013 2.87970 D40 1.84768 0.00000 0.00000 0.00020 0.00020 1.84788 D41 -1.27781 0.00000 0.00000 0.00013 0.00013 -1.27768 D42 -2.41877 0.00000 0.00000 0.00013 0.00013 -2.41865 D43 0.73893 0.00000 0.00000 0.00006 0.00006 0.73898 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-5.076867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1105 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,12) 1.107 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1105 -DE/DX = 0.0 ! ! R15 R(5,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4049 -DE/DX = 0.0 ! ! A2 A(2,1,11) 114.9259 -DE/DX = 0.0 ! ! A3 A(6,1,11) 121.6628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5172 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6034 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0362 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.825 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.6967 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9452 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8811 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0906 -DE/DX = 0.0 ! ! A12 A(2,3,16) 109.5395 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2756 -DE/DX = 0.0 ! ! A14 A(4,3,16) 109.603 -DE/DX = 0.0 ! ! A15 A(7,3,16) 106.3448 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8763 -DE/DX = 0.0 ! ! A17 A(3,4,12) 109.6102 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.2759 -DE/DX = 0.0 ! ! A19 A(5,4,12) 109.5404 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.0929 -DE/DX = 0.0 ! ! A21 A(12,4,13) 106.339 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5139 -DE/DX = 0.0 ! ! A23 A(4,5,14) 109.8265 -DE/DX = 0.0 ! ! A24 A(4,5,15) 109.6951 -DE/DX = 0.0 ! ! A25 A(6,5,14) 108.607 -DE/DX = 0.0 ! ! A26 A(6,5,15) 110.038 -DE/DX = 0.0 ! ! A27 A(14,5,15) 105.9433 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4068 -DE/DX = 0.0 ! ! A29 A(1,6,10) 121.6623 -DE/DX = 0.0 ! ! A30 A(5,6,10) 114.9244 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.9093 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 105.8884 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -138.5621 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 165.0029 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) -73.1994 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 42.3501 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4704 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.5127 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) -179.5016 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -0.4847 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.2012 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 166.5085 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -76.8908 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -76.9003 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.4069 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 162.0076 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 167.0448 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.648 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 45.9527 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -59.3141 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 61.7432 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) 178.4865 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 178.4864 -DE/DX = 0.0 ! ! D24 D(7,3,4,12) -60.4562 -DE/DX = 0.0 ! ! D25 D(7,3,4,13) 56.287 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 61.7405 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) -177.2022 -DE/DX = 0.0 ! ! D28 D(16,3,4,13) -60.4589 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.2248 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -76.8802 -DE/DX = 0.0 ! ! D31 D(3,4,5,15) 167.0672 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -76.8738 -DE/DX = 0.0 ! ! D33 D(12,4,5,14) 162.0213 -DE/DX = 0.0 ! ! D34 D(12,4,5,15) 45.9686 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 166.5308 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 45.4258 -DE/DX = 0.0 ! ! D37 D(13,4,5,15) -70.6268 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9356 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 164.9871 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 105.8643 -DE/DX = 0.0 ! ! D41 D(14,5,6,10) -73.213 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -138.5854 -DE/DX = 0.0 ! ! D43 D(15,5,6,10) 42.3373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|JHT114|06-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.8178699068,0.7751329232,-0.0910742559|C,0.02 21256015,-0.4600617997,0.0545995542|C,-0.7525436568,-1.6275998455,0.68 67738393|C,-2.1522238752,-1.752945253,0.070131561|C,-2.9593707225,-0.4 611197124,0.2764216125|C,-2.1521123084,0.7721757761,-0.0060076533|H,-0 .1911360359,-2.5701017653,0.5567728016|H,0.3952582128,-0.7551077619,-0 .9488472681|H,0.9223732441,-0.2375620893,0.6607520417|H,-2.7341901024, 1.68437902,-0.124011446|H,-0.2600107999,1.6885054315,-0.2894908862|H,- 2.0635110023,-1.9651841511,-1.0127405475|H,-2.6897847238,-2.6109729813 ,0.5119781343|H,-3.3289203237,-0.4108796128,1.3223874026|H,-3.86257201 65,-0.4787508826,-0.3649283807|H,-0.8407326442,-1.465528926,1.77834350 04||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=7.479e-010|R MSF=6.708e-006|ZeroPoint=0.1357997|Thermal=0.1414958|Dipole=0.0018955, -0.144086,0.0250357|DipoleDeriv=-0.0802595,-0.1769421,0.024875,-0.2774 564,-0.1288421,0.0329002,0.027777,0.0129347,-0.1782532,-0.4036979,0.00 68019,-0.009126,0.0355144,-0.190968,-0.0651718,0.0422385,-0.0509892,-0 .2817777,-0.1444433,0.12267,0.0003953,0.1136671,-0.2520763,-0.0146635, -0.0217597,-0.0053327,-0.2553373,-0.1383524,-0.1126165,0.0407721,-0.11 1548,-0.2519781,0.0129407,0.0170992,0.0029859,-0.2615751,-0.4025652,-0 .0155369,-0.0064707,-0.0252329,-0.1653406,0.0231964,0.0519863,0.010483 9,-0.3085142,-0.0922576,0.1763313,-0.0353218,0.2718485,-0.1374416,-0.0 455271,-0.0670162,-0.0259408,-0.157648,0.0981646,-0.027748,0.0002365,- 0.0311701,0.1250472,0.0072246,-0.0045559,0.0085943,0.1186023,0.1457466 ,-0.0013609,-0.0020118,0.0121874,0.0935392,0.015878,-0.0387097,0.02203 61,0.1593451,0.1688197,0.0025787,0.0097041,-0.0009349,0.0920324,0.0190 016,0.0174805,0.0238067,0.1427171,0.1321447,-0.0603385,0.0071843,-0.12 27419,0.1449069,0.0057821,0.0160084,0.0039672,0.1419277,0.1273399,0.05 88642,-0.0133229,0.1205807,0.1461198,-0.0065047,-0.0260744,-0.0047422, 0.1455304,0.0883892,0.0178615,-0.0110675,0.0196935,0.1178288,0.0016468 ,0.0046845,0.0187947,0.1464164,0.0966846,0.0255842,-0.0087961,0.027205 1,0.1206804,-0.0078237,-0.0144136,-0.009324,0.1244508,0.1461572,0.0020 797,-0.0025133,-0.0229955,0.0884065,0.0093085,-0.032335,0.0022709,0.16 40743,0.1686869,0.0029914,0.0098662,0.0089571,0.08446,0.0021323,0.0161 088,-0.0024946,0.1504122,0.0894039,-0.0212205,-0.0044064,-0.0175726,0. 1135945,0.0096827,0.0114911,-0.0070476,0.1496155|Polar=59.5776991,-0.0 99419,39.366315,-2.0995615,-1.851834,29.1635713|HyperPolar=-1.7461025, 43.5981535,-0.4579447,9.4331354,-7.4519446,-4.2061104,-3.9167339,1.559 9796,-5.3661386,3.0975757|PG=C01 [X(C6H10)]|NImag=0||0.88708646,-0.023 47005,0.48244879,-0.04603788,-0.05525138,0.16071996,-0.11005591,0.0821 7411,-0.01033412,0.46645250,0.07833193,-0.17977824,0.01374278,-0.01430 134,0.48317186,-0.01202590,0.01572601,-0.06316281,-0.00242369,-0.02618 152,0.40745821,0.00915663,0.00542579,-0.00376457,-0.09166067,-0.049928 02,0.02897294,0.46296647,-0.00381153,-0.03821317,0.01456779,-0.0530051 2,-0.13339946,0.04398677,0.00499268,0.45250931,0.00025020,0.01100295,0 .00005580,0.03003575,0.04443518,-0.08272508,0.00981085,-0.01462748,0.4 3386972,-0.00036252,-0.00223180,-0.00024491,-0.02870745,-0.01753878,-0 .00195237,-0.17078583,-0.00918007,-0.05344423,0.46311423,-0.00183380,- 0.00327788,-0.00004647,-0.02458959,-0.00632143,-0.00443856,-0.01228035 ,-0.05728285,-0.00617117,-0.00129939,0.45962044,-0.00028027,-0.0000928 3,0.00091326,0.00492429,-0.00041342,0.00668879,-0.05293459,-0.00440335 ,-0.08269043,0.01063164,0.00571693,0.42663224,-0.03651164,-0.03026587, 0.00876701,-0.00232957,-0.00028662,0.00041055,-0.02979244,0.02417118,- 0.00358663,-0.09460149,0.06151702,0.01108313,0.46577195,-0.02282955,-0 .00517255,0.00332022,0.00034790,-0.00009878,-0.00060821,0.01520200,-0. 00228603,0.00382350,0.05825615,-0.15265200,-0.01837192,0.01199206,0.49 185368,0.00781833,0.00437109,0.00522085,0.00029876,-0.00047289,-0.0031 4958,-0.00779173,0.00769989,0.00373221,0.01110507,-0.01793916,-0.06054 710,-0.00732782,-0.00398627,0.39951386,-0.59555379,-0.00650961,0.03549 833,-0.03793215,0.02332072,-0.00012297,-0.00046608,0.00169774,-0.00091 308,0.00917920,0.00498904,-0.00117510,-0.10588570,-0.07590250,0.014596 24,0.88602562,0.00442478,-0.06536531,0.00148101,0.03063797,-0.00502195 ,-0.00034682,0.00208451,-0.00266388,0.00137306,-0.00504139,-0.04202487 ,0.00401664,-0.07896448,-0.17995836,0.02533429,0.01680107,0.48164221,0 .03359992,0.00175009,-0.05895590,-0.00175996,0.00069354,0.00649129,-0. 00101243,0.00132566,0.00040270,-0.00175573,0.00038839,0.00383992,0.017 43162,0.02737672,-0.06718578,-0.05296528,-0.06065495,0.16262055,-0.000 74293,-0.00129984,0.00071308,0.00595444,-0.00889104,-0.00011598,-0.079 82673,0.07684862,0.01101986,-0.02799280,0.02123724,-0.00338792,-0.0027 5235,-0.00010382,-0.00130500,0.00002684,-0.00020642,0.00000378,0.10564 728,-0.00119334,-0.00181745,0.00098316,0.00292403,-0.03450277,0.004643 03,0.07666464,-0.16304715,-0.01886593,0.00962312,-0.00080352,0.0022691 0,-0.00042949,0.00028363,-0.00012247,-0.00019005,0.00014348,-0.0000042 0,-0.09336862,0.20679166,0.00067883,0.00120975,-0.00040657,-0.00189399 ,0.01264283,0.00213527,0.01243010,-0.02133836,-0.03718585,-0.00973437, 0.00756741,0.00253160,-0.00126270,-0.00008723,-0.00038079,0.00012194,- 0.00013198,0.00000133,-0.01127781,0.01827168,0.04164212,-0.01060621,0. 01731763,0.01555506,-0.05140512,0.01446369,0.05233725,-0.00724219,-0.0 0462016,0.01955649,-0.00035091,0.00005680,0.00009201,0.00006961,0.0000 2088,0.00027292,-0.00028796,0.00085619,-0.00018016,0.00050985,0.000098 49,0.00004040,0.06676027,0.01703478,-0.01657502,-0.02011765,0.01580370 ,-0.04602777,-0.04533470,-0.00966719,0.00028912,0.01911146,0.00000767, -0.00007062,0.00007049,-0.00012263,-0.00010475,-0.00047410,0.00059011, -0.00105717,0.00022825,-0.00032729,-0.00006178,0.00093240,-0.02170820, 0.06462397,0.00873393,-0.01066625,-0.00118456,0.05203754,-0.04199923,- 0.17673425,0.01372536,0.00772343,-0.01936074,0.00016991,-0.00016495,-0 .00004539,-0.00013223,0.00003502,-0.00003913,-0.00064703,0.00050798,-0 .00022930,-0.00003786,0.00050060,-0.00002401,-0.07236970,0.05102786,0. 21815344,-0.02579060,0.01141815,-0.01486050,-0.14769397,-0.02927653,-0 .07887983,-0.02095405,-0.01676605,-0.00433206,-0.00073147,-0.00123682, 0.00062886,0.00026925,-0.00006553,-0.00024922,-0.00016461,0.00099232,- 0.00017584,0.00006425,-0.00045118,-0.00001597,0.00374215,-0.00069623,- 0.00204739,0.19173761,0.02145921,-0.00126314,0.01270168,-0.02925559,-0 .04115390,-0.01878005,-0.02280301,-0.01140818,-0.00580069,-0.00131075, -0.00176532,0.00093236,0.00000395,0.00004688,0.00028880,0.00118248,-0. 00204749,-0.00002429,-0.00051286,-0.00070764,-0.00000947,-0.00498401,0 .00120097,-0.00771574,0.03594051,0.05720719,-0.00961491,0.00436132,-0. 00114412,-0.08066840,-0.01943086,-0.08801282,0.00486479,0.00201202,0.0 0600915,0.00086196,0.00112100,-0.00035023,0.00000607,-0.00001140,-0.00 006220,-0.00017208,-0.00001420,-0.00003710,0.00014895,-0.00005921,0.00 008836,-0.01518218,-0.00778308,-0.02012472,0.09905775,0.01885605,0.102 84441,-0.03448295,0.02827652,-0.00223821,-0.00247389,-0.00023882,0.000 62456,0.00006812,-0.00019967,0.00006742,-0.00075800,-0.00149879,0.0003 5813,0.00542386,-0.00911118,0.00152542,-0.08606620,0.08232193,-0.01107 951,-0.00003595,-0.00001203,0.00001360,-0.00016419,0.00019499,-0.00003 611,-0.00019723,0.00028997,0.00001812,0.11884848,0.01432238,-0.0038172 8,0.00058436,-0.00043338,0.00070679,0.00160638,-0.00011667,0.00015125, -0.00007605,-0.00133919,-0.00165475,0.00054439,0.00297734,-0.03542986, 0.00705175,0.08369439,-0.16356687,0.01559729,0.00001366,-0.00001625,-0 .00001699,-0.00010183,0.00022597,-0.00015648,0.00023559,-0.00009549,0. 00002440,-0.09876126,0.20412802,-0.00007685,-0.00022079,0.00546574,0.0 0095746,0.00131974,0.00825954,0.00023062,-0.00023462,-0.00013629,0.000 57365,0.00045345,0.00007990,-0.00113387,0.00823440,0.00522702,-0.01102 532,0.01567524,-0.04287521,-0.00002495,-0.00005224,0.00002556,-0.00081 027,0.00112119,-0.00007077,0.00063313,-0.00089629,0.00007871,0.0108429 8,-0.02481131,0.02618926,-0.08175011,-0.07912570,0.01675390,0.00523567 ,0.01017485,-0.00182516,-0.00083617,0.00155701,-0.00016578,0.00005874, 0.00020710,-0.00000356,-0.00249636,0.00036070,0.00052653,-0.03335545,- 0.02815115,0.00751681,0.00020243,0.00019499,-0.00012266,0.00008092,0.0 0035120,-0.00017223,0.00034252,0.00077627,-0.00019768,-0.00080667,-0.0 0010107,-0.00009882,0.11372973,-0.08039950,-0.16397566,0.02699741,-0.0 0209860,-0.03548558,0.00753514,0.00147898,-0.00169677,0.00010799,0.000 18328,0.00022745,-0.00005123,0.00065465,0.00066322,0.00112895,-0.01428 703,-0.00395410,0.00265329,-0.00022329,-0.00032183,0.00016932,0.000333 08,-0.00074058,-0.00014470,0.00024018,-0.00030723,0.00041422,0.0000143 0,0.00092531,-0.00065840,0.09427391,0.20461815,0.01726768,0.02692682,- 0.04678620,-0.00022815,0.00633899,0.00547186,0.00008792,0.00020511,0.0 0020027,0.00017403,0.00011214,-0.00020305,0.00076828,0.00142433,0.0083 2553,0.00483391,0.00345054,0.00447460,0.00002641,0.00005604,-0.0000064 4,-0.00010812,0.00013943,0.00010536,-0.00006784,0.00042188,0.00020115, -0.00011908,-0.00065242,-0.00273258,-0.02243881,-0.03821825,0.03082067 ,0.00003382,-0.00022120,0.00010797,-0.00023262,-0.00033678,-0.00015544 ,-0.00755513,-0.00450175,-0.02801925,-0.03475954,0.00213212,0.01552157 ,-0.00318532,0.01058199,0.01433705,-0.00008181,-0.00013770,-0.00006715 ,-0.00012091,0.00004904,-0.00069657,-0.00047564,-0.00023144,-0.0000203 8,0.00006078,0.00006880,-0.00007862,-0.00001594,-0.00007015,-0.0000215 4,-0.00000908,-0.00000941,-0.00001794,0.04966762,-0.00014079,-0.000134 79,0.00001240,-0.00042316,-0.00039925,-0.00028222,-0.00287683,0.002574 78,-0.00564684,0.00194484,-0.04026114,-0.03034110,0.01104673,-0.013969 76,-0.02489855,0.00017040,-0.00032020,-0.00025923,0.00030824,0.0002134 0,0.00034192,-0.00033770,-0.00001533,-0.00000448,-0.00002333,0.0000146 2,-0.00000981,0.00006808,0.00001198,-0.00002100,-0.00001966,-0.0000405 7,-0.00003809,-0.00731380,0.05233779,0.00000048,0.00007048,-0.00012432 ,-0.00005727,-0.00043664,-0.00001279,-0.01414733,-0.00460738,-0.021576 20,0.01489285,-0.03217402,-0.20459962,0.00765715,-0.01259922,-0.009724 33,-0.00023871,-0.00022172,-0.00003521,-0.00036768,0.00035374,-0.00009 867,-0.00004957,-0.00001965,0.00017663,0.00001675,0.00010209,-0.000049 76,0.00007723,0.00004450,0.00003816,-0.00002313,-0.00003385,0.00003638 ,-0.01311500,0.04586177,0.25336057,0.00001626,0.00019208,-0.00006465,- 0.00275239,-0.00041936,-0.00125027,-0.02712300,-0.02177032,0.00409949, -0.07603442,-0.06686694,0.03487250,0.00578146,0.00940717,-0.00333895,- 0.00081397,0.00150130,0.00024604,-0.00088020,-0.00012872,0.00010080,0. 00004320,0.00001100,-0.00006833,-0.00027053,-0.00041494,0.00021616,0.0 0020172,0.00023332,-0.00005295,-0.00003585,-0.00002234,-0.00002027,0.0 0042630,-0.00407111,0.00610253,0.10100621,0.00021573,0.00018107,-0.000 05895,-0.00009830,0.00026362,-0.00014373,-0.01294228,-0.00441842,0.000 05904,-0.06622969,-0.13954581,0.05539211,-0.00228264,-0.03567683,0.008 84588,0.00139035,-0.00227945,-0.00028843,0.00012048,0.00047339,0.00005 246,-0.00003848,-0.00000152,0.00004690,-0.00004017,-0.00000004,-0.0000 2262,-0.00021018,-0.00035729,0.00006923,0.00001497,0.00001028,0.000057 15,-0.00189601,0.00168071,0.00427254,0.08189798,0.18080638,0.00004890, 0.00007201,-0.00002565,-0.00131862,-0.00017923,-0.00036074,-0.00564474 ,-0.00545114,0.00527725,0.03607599,0.05790178,-0.06447462,-0.00083404, 0.00085406,0.00348416,0.00025537,-0.00051512,0.00012626,0.00006004,-0. 00013246,0.00024318,0.00002219,0.00003751,-0.00002707,-0.00008199,-0.0 0015696,0.00012699,-0.00004954,-0.00004623,0.00002977,0.00000833,0.000 02272,-0.00000104,0.01260290,0.01635378,-0.01722744,-0.04043229,-0.067 87370,0.07226465,-0.00024781,-0.00084306,0.00011639,0.00006622,0.00007 246,0.00025128,-0.00035086,-0.00002942,0.00010922,-0.00774686,0.010947 20,0.01742467,-0.05104377,0.00348134,0.05362996,-0.00982151,-0.0111384 6,0.01990309,0.00004268,0.00004539,0.00000874,-0.00006210,0.00003179,0 .00002941,-0.00001623,-0.00001132,0.00001258,0.00009896,-0.00032925,0. 00000660,-0.00015774,-0.00017710,-0.00076660,-0.00067044,0.00156987,0. 00029247,0.00050323,-0.00005468,0.00009020,0.06623085,-0.00074784,-0.0 0123786,0.00012431,0.00007356,0.00004565,0.00045154,0.00004175,-0.0000 3707,-0.00007066,0.01368344,-0.00980451,-0.02192633,0.00213483,-0.0329 9380,-0.00459433,-0.01312263,-0.00569984,0.02209079,-0.00003170,-0.000 03082,-0.00003577,-0.00002311,0.00005329,-0.00002464,0.00003947,-0.000 03170,0.00002162,-0.00036896,-0.00066188,0.00012963,-0.00020167,-0.000 12311,-0.00112530,0.00147842,-0.00216191,-0.00047637,0.00031765,-0.000 50511,-0.00075751,-0.00343456,0.04947550,-0.00040578,-0.00016895,-0.00 008833,-0.00016523,-0.00006862,-0.00018633,0.00015987,0.00016649,-0.00 007924,0.00994496,-0.01071199,-0.00876276,0.05388594,-0.00793080,-0.19 013453,0.01362946,0.01246469,-0.01284395,-0.00005967,-0.00004718,0.000 00277,0.00003869,-0.00000385,-0.00002904,-0.00000026,0.00002245,0.0000 5348,-0.00005494,0.00041252,0.00000793,0.00002909,0.00017336,0.0002721 1,0.00037232,-0.00044583,-0.00009078,-0.00013779,-0.00032987,0.0004256 7,-0.07487279,0.00726059,0.23383895,-0.00010854,-0.00094714,0.00015062 ,0.00026862,-0.00001380,-0.00024998,-0.00080452,0.00141157,0.00018685, -0.02197127,0.01399352,-0.00987954,-0.14846476,-0.00190250,-0.08382850 ,-0.02482627,-0.01622899,-0.00973194,-0.00028262,0.00000139,-0.0000937 6,-0.00001555,-0.00003667,0.00001314,-0.00004001,0.00001019,-0.0000124 0,0.00036937,-0.00022690,0.00002143,-0.00018653,-0.00001909,0.00065294 ,-0.00038139,0.00039166,0.00026459,0.00003853,0.00043717,-0.00017366,0 .00366560,-0.00003760,-0.00226824,0.19267710,-0.00112505,-0.00186231,0 .00066655,0.00000534,-0.00005385,-0.00029833,0.00156099,-0.00218028,-0 .00025416,0.02280952,-0.00728136,0.01052866,-0.00252488,-0.03439345,-0 .00254782,-0.02396095,-0.00767573,-0.01087342,0.00045517,0.00008314,0. 00017254,0.00001546,-0.00003655,0.00000980,-0.00001444,-0.00001326,0.0 0000587,-0.00077579,-0.00054078,-0.00016195,-0.00027329,0.00019321,0.0 0087070,0.00064850,0.00017464,0.00002628,0.00055073,-0.00057079,0.0002 4712,-0.00041911,0.00368612,-0.00085161,0.00313737,0.05049437,0.000218 42,0.00065743,-0.00027866,0.00000570,0.00000848,0.00003924,0.00038615, -0.00043698,0.00013758,-0.00305252,0.00293107,0.00289855,-0.08552331,- 0.00194474,-0.09399803,-0.00162951,-0.00235870,0.00430509,0.00006438,0 .00004415,0.00005588,0.00000806,0.00001074,0.00005765,-0.00000798,-0.0 0000426,-0.00000794,0.00007938,-0.00015526,0.00040826,0.00011634,-0.00 006487,-0.00022090,0.00056449,-0.00041711,0.00055845,-0.00004041,0.000 30076,-0.00002234,-0.01607590,-0.00114037,-0.02253450,0.10493813,0.002 57108,0.10861481,-0.00008000,0.00010935,-0.00011743,-0.00273335,-0.005 13209,0.01640491,-0.03479350,0.00320570,0.01532493,-0.00754955,-0.0054 7476,-0.02787566,-0.00025236,0.00026442,-0.00026899,0.00002395,0.00024 916,0.00002662,0.00018650,0.00617206,0.01170360,-0.00059609,-0.0012355 8,0.00082182,-0.00035794,-0.00043883,0.00074004,-0.00000967,0.00000300 ,-0.00002139,-0.00001622,0.00005799,-0.00004447,-0.00270079,-0.0002933 7,-0.00130553,-0.00010679,-0.00028392,-0.00062895,-0.00049020,0.000198 91,-0.00009575,0.00006216,-0.00008955,-0.00005126,0.04941377,-0.000238 15,-0.00013877,0.00029275,-0.00776088,-0.00194535,0.02246493,0.0031628 2,-0.03889079,-0.02839995,-0.00233671,0.00289828,-0.00387071,0.0003781 1,-0.00011147,0.00031525,0.00013738,-0.00015005,0.00000042,0.00598127, -0.00667957,-0.01974049,-0.00134895,-0.00170252,0.00102477,-0.00029581 ,0.00032351,0.00051498,0.00001095,-0.00000868,0.00005373,-0.00003856,0 .00000792,0.00003092,-0.00024059,0.00029523,-0.00016251,-0.00041731,-0 .00006027,-0.00037668,0.00028906,0.00002682,0.00005876,0.00002977,-0.0 0002348,-0.00000158,0.00268748,0.04615926,-0.00017454,0.00025233,-0.00 021835,0.01058945,0.01000058,-0.02220010,0.01462700,-0.02658723,-0.205 93074,-0.01424575,-0.00454646,-0.02191063,-0.00020940,0.00047179,-0.00 028270,-0.00004593,-0.00006011,-0.00009909,0.00454038,-0.00783779,-0.0 0862392,0.00077667,0.00105371,-0.00062413,0.00038252,0.00006273,0.0003 8664,-0.00002961,0.00004931,0.00000510,0.00009670,-0.00003126,0.000042 45,-0.00131439,-0.00020534,-0.00063113,-0.00023165,-0.00037886,0.00016 082,-0.00015963,0.00007286,0.00014847,0.00001049,-0.00011145,-0.000013 02,-0.01461244,0.02779509,0.25979040||-0.00000259,0.00000638,-0.000011 34,0.00000652,0.00000624,0.00000683,0.00000935,-0.00001701,0.00000068, -0.00000846,-0.00000681,-0.00000130,0.00001119,0.00001559,0.00001508,0 .00000424,-0.00001555,-0.00000298,-0.00000344,0.00000975,-0.00000184,- 0.00000430,0.00000011,-0.00000373,-0.00000575,0.00000119,0.00000182,-0 .00000120,-0.00000075,0.00000339,-0.00000258,-0.00000309,0.00000421,-0 .00000361,-0.00000012,0.00000595,0.00000137,0.00000504,-0.00000512,0.0 0000527,-0.00000140,-0.00000682,0.00000059,-0.00000256,-0.00000534,-0. 00000661,0.00000300,0.00000051|||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:37:15 2018.