Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6260. 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 19-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products \Product_1_opt_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.92879 0.29412 0. C 0.46637 0.29412 0. C 1.16391 1.50187 0. C 0.46625 2.71038 -0.0012 C -0.92857 2.7103 -0.00168 C -1.62617 1.50209 -0.00068 H -1.47855 -0.6582 0.00045 H 0.78252 -0.25357 0.86313 H 1.79553 1.50223 0.86368 H 0.78214 3.25871 0.86161 H -1.24507 3.25884 0.86078 H -2.72578 1.50228 -0.00086 H -1.24448 3.25707 -0.86548 H 0.78273 3.25734 -0.86466 H 1.79702 1.50138 -0.8626 H 0.78252 -0.25357 -0.86313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,15) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.3951 estimate D2E/DX2 ! ! R14 R(5,11) 1.07 estimate D2E/DX2 ! ! R15 R(5,13) 1.07 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A8 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A9 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A12 A(2,3,15) 107.1891 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A14 A(4,3,15) 107.1891 estimate D2E/DX2 ! ! A15 A(9,3,15) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A18 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A19 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A20 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A21 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A23 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A24 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A25 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A26 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A27 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.5762 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 57.6303 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -122.4506 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 115.1527 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 122.3399 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -115.2664 estimate D2E/DX2 ! ! D19 D(16,2,3,15) -0.0538 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 115.2467 estimate D2E/DX2 ! ! D26 D(15,3,4,5) 122.4278 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -115.1785 estimate D2E/DX2 ! ! D28 D(15,3,4,14) 0.0342 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D32 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D33 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D34 D(10,4,5,13) 115.2235 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 122.4068 estimate D2E/DX2 ! ! D36 D(14,4,5,11) -115.1973 estimate D2E/DX2 ! ! D37 D(14,4,5,13) 0.0109 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 122.3583 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -57.616 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 -0.928793 0.294118 0.000000 2 6 0 0.466367 0.294118 0.000000 3 6 0 1.163905 1.501869 0.000000 4 6 0 0.466251 2.710378 -0.001199 5 6 0 -0.928574 2.710300 -0.001678 6 6 0 -1.626175 1.502094 -0.000682 7 1 0 -1.478552 -0.658199 0.000450 8 1 0 0.782520 -0.253570 0.863126 9 1 0 1.795533 1.502234 0.863682 10 1 0 0.782138 3.258712 0.861613 11 1 0 -1.245069 3.258837 0.860782 12 1 0 -2.725779 1.502277 -0.000862 13 1 0 -1.244476 3.257071 -0.865475 14 1 0 0.782731 3.257341 -0.864664 15 1 0 1.797016 1.501377 -0.862595 16 1 0 0.782520 -0.253570 -0.863126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 15 H 3.103479 1.993031 1.070000 1.993645 3.103468 16 H 1.993374 1.070000 1.992989 3.102890 3.529087 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.103277 2.453646 0.000000 9 H 3.529194 4.016500 2.027078 0.000000 10 H 3.103100 4.603750 3.512282 2.027853 0.000000 11 H 1.993366 4.017195 4.055629 3.511542 2.027207 12 H 1.099604 2.494641 4.017167 4.603227 4.016766 13 H 1.993366 4.016710 4.406969 3.912940 2.662706 14 H 3.103254 4.603616 3.913024 2.663334 1.726278 15 H 3.530033 4.017208 2.662171 1.726278 2.662911 16 H 3.102897 2.453963 1.726252 2.662876 3.912908 11 12 13 14 15 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.662544 4.016969 2.027207 0.000000 15 H 3.913180 4.604157 3.511858 2.027853 0.000000 16 H 4.406810 4.016796 4.053803 3.510912 2.027077 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 0.696657 1.267310 -0.000057 2 6 0 1.394916 0.059459 0.000264 3 6 0 0.698422 -1.148894 -0.000291 4 6 0 -0.697005 -1.149747 0.000031 5 6 0 -1.395029 0.057853 0.000189 6 6 0 -0.698172 1.266489 -0.000251 7 1 0 1.245973 2.219883 -0.000069 8 1 0 2.027846 0.059946 -0.862464 9 1 0 1.014769 -1.695821 -0.863828 10 1 0 -1.013083 -1.697574 -0.863033 11 1 0 -2.027782 0.057406 -0.862668 12 1 0 -1.248667 2.218373 -0.000324 13 1 0 -2.027041 0.057608 0.863590 14 1 0 -1.012684 -1.697570 0.863245 15 1 0 1.015169 -1.696845 0.862450 16 1 0 2.026761 0.059778 0.863787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1670695 5.0580532 2.7213327 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 150.9653704967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.979307503433E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.17721 -1.03299 -0.98245 -0.80970 -0.79389 Alpha occ. eigenvalues -- -0.64991 -0.63622 -0.58242 -0.55194 -0.54398 Alpha occ. eigenvalues -- -0.49096 -0.48255 -0.48197 -0.41650 -0.41039 Alpha occ. eigenvalues -- -0.39020 -0.32376 Alpha virt. eigenvalues -- 0.05030 0.16094 0.16215 0.18873 0.19241 Alpha virt. eigenvalues -- 0.19672 0.19996 0.21257 0.22491 0.22785 Alpha virt. eigenvalues -- 0.22952 0.23877 0.24167 0.24668 0.25840 Alpha virt. eigenvalues -- 0.26027 0.26523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156982 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.272210 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.259709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.272206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156997 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 0.866254 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854495 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867936 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854498 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866256 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 0.854484 0.000000 0.000000 0.000000 14 H 0.000000 0.867940 0.000000 0.000000 15 H 0.000000 0.000000 0.867937 0.000000 16 H 0.000000 0.000000 0.000000 0.854482 Mulliken charges: 1 1 C -0.156982 2 C -0.272210 3 C -0.259709 4 C -0.259686 5 C -0.272206 6 C -0.156997 7 H 0.133746 8 H 0.145505 9 H 0.132074 10 H 0.132064 11 H 0.145502 12 H 0.133744 13 H 0.145516 14 H 0.132060 15 H 0.132063 16 H 0.145518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023236 2 C 0.018813 3 C 0.004427 4 C 0.004438 5 C 0.018811 6 C -0.023253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.5878 Z= 0.0007 Tot= 0.5878 N-N= 1.509653704967D+02 E-N=-2.586152083734D+02 KE=-2.160555150527D+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 -0.131338206 0.046328465 -0.000023349 2 6 0.003127076 -0.102164128 0.000002452 3 6 0.104023473 0.000502439 0.000101267 4 6 0.052330591 0.089848855 -0.000058736 5 6 -0.086763124 0.053815231 -0.000062618 6 6 -0.025561173 -0.136911947 0.000066473 7 1 0.003043499 0.004953255 0.000003491 8 1 0.011015774 -0.027200295 0.024970378 9 1 0.029839961 -0.000097310 0.023978123 10 1 0.014822669 0.025931841 0.023929733 11 1 -0.018045643 0.023164410 0.024937137 12 1 0.005805840 0.000148976 0.000012006 13 1 -0.018031214 0.023108314 -0.024998667 14 1 0.014836360 0.025894669 -0.023961622 15 1 0.029885922 -0.000122211 -0.023921411 16 1 0.011008194 -0.027200563 -0.024974655 ------------------------------------------------------------------- Cartesian Forces: Max 0.136911947 RMS 0.044055736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160881840 RMS 0.036456231 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 --- 0.02152 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03809 0.03971 0.04524 0.04809 0.06070 Eigenvalues --- 0.06262 0.06671 0.06750 0.09702 0.10236 Eigenvalues --- 0.10236 0.11024 0.11026 0.11609 0.13057 Eigenvalues --- 0.13443 0.16000 0.16000 0.22023 0.22117 Eigenvalues --- 0.22126 0.33725 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42195 0.42290 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.87937487D-01 EMin= 2.15249332D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05575711 RMS(Int)= 0.00033605 Iteration 2 RMS(Cart)= 0.00034429 RMS(Int)= 0.00019948 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.11015 0.00000 0.09033 0.09010 2.72657 R2 2.63584 -0.03627 0.00000 -0.03510 -0.03554 2.60031 R3 2.07796 -0.00581 0.00000 -0.00607 -0.00607 2.07189 R4 2.63562 0.16088 0.00000 0.13746 0.13767 2.77329 R5 2.02201 0.03732 0.00000 0.03654 0.03654 2.05855 R6 2.02201 0.03732 0.00000 0.03654 0.03654 2.05855 R7 2.63697 0.15751 0.00000 0.13719 0.13762 2.77460 R8 2.02201 0.03697 0.00000 0.03620 0.03620 2.05820 R9 2.02201 0.03697 0.00000 0.03620 0.03620 2.05820 R10 2.63584 0.16074 0.00000 0.13737 0.13758 2.77342 R11 2.02201 0.03696 0.00000 0.03619 0.03619 2.05820 R12 2.02201 0.03696 0.00000 0.03619 0.03619 2.05820 R13 2.63643 0.11019 0.00000 0.09035 0.09012 2.72655 R14 2.02201 0.03731 0.00000 0.03653 0.03653 2.05854 R15 2.02201 0.03731 0.00000 0.03653 0.03653 2.05854 R16 2.07795 -0.00581 0.00000 -0.00606 -0.00606 2.07189 A1 2.09437 0.03108 0.00000 0.02981 0.02909 2.12346 A2 2.09435 -0.01571 0.00000 -0.01517 -0.01481 2.07954 A3 2.09447 -0.01538 0.00000 -0.01464 -0.01428 2.08019 A4 2.09455 -0.00866 0.00000 -0.01159 -0.01161 2.08294 A5 1.87074 0.00056 0.00000 -0.00003 0.00002 1.87076 A6 1.87074 0.00055 0.00000 -0.00004 0.00001 1.87075 A7 1.87074 0.00683 0.00000 0.01140 0.01140 1.88214 A8 1.87074 0.00685 0.00000 0.01142 0.01142 1.88216 A9 1.87696 -0.00654 0.00000 -0.01223 -0.01229 1.86466 A10 2.09429 -0.02244 0.00000 -0.01823 -0.01749 2.07680 A11 1.87080 0.00766 0.00000 0.00744 0.00726 1.87806 A12 1.87080 0.00767 0.00000 0.00744 0.00726 1.87807 A13 1.87080 0.00780 0.00000 0.00770 0.00752 1.87832 A14 1.87080 0.00781 0.00000 0.00771 0.00752 1.87833 A15 1.87700 -0.00817 0.00000 -0.01273 -0.01267 1.86433 A16 2.09429 -0.02244 0.00000 -0.01823 -0.01749 2.07680 A17 1.87080 0.00780 0.00000 0.00770 0.00752 1.87833 A18 1.87080 0.00782 0.00000 0.00772 0.00754 1.87834 A19 1.87080 0.00766 0.00000 0.00743 0.00725 1.87806 A20 1.87080 0.00766 0.00000 0.00743 0.00725 1.87805 A21 1.87700 -0.00817 0.00000 -0.01273 -0.01267 1.86433 A22 2.09448 -0.00863 0.00000 -0.01157 -0.01159 2.08289 A23 1.87076 0.00682 0.00000 0.01139 0.01139 1.88215 A24 1.87076 0.00683 0.00000 0.01140 0.01140 1.88216 A25 1.87076 0.00056 0.00000 -0.00002 0.00003 1.87079 A26 1.87076 0.00054 0.00000 -0.00004 0.00001 1.87077 A27 1.87697 -0.00653 0.00000 -0.01222 -0.01229 1.86468 A28 2.09440 0.03109 0.00000 0.02981 0.02909 2.12349 A29 2.09453 -0.01539 0.00000 -0.01466 -0.01430 2.08024 A30 2.09426 -0.01570 0.00000 -0.01515 -0.01479 2.07946 D1 0.00056 0.00001 0.00000 0.00001 0.00001 0.00058 D2 2.13679 0.00351 0.00000 0.00708 0.00709 2.14388 D3 -2.13566 -0.00350 0.00000 -0.00707 -0.00707 -2.14274 D4 -3.14112 0.00001 0.00000 0.00002 0.00002 -3.14110 D5 -1.00489 0.00351 0.00000 0.00709 0.00709 -0.99780 D6 1.00584 -0.00350 0.00000 -0.00707 -0.00707 0.99877 D7 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D8 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D9 -3.14124 0.00000 0.00000 -0.00001 -0.00001 -3.14125 D10 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D11 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D12 2.13518 0.00098 0.00000 0.00372 0.00376 2.13894 D13 -2.13717 -0.00098 0.00000 -0.00373 -0.00377 -2.14093 D14 -2.13722 -0.00043 0.00000 -0.00149 -0.00146 -2.13868 D15 -0.00104 0.00054 0.00000 0.00222 0.00229 0.00125 D16 2.00979 -0.00142 0.00000 -0.00523 -0.00523 2.00456 D17 2.13523 0.00044 0.00000 0.00150 0.00147 2.13670 D18 -2.01178 0.00142 0.00000 0.00522 0.00523 -2.00655 D19 -0.00094 -0.00054 0.00000 -0.00223 -0.00230 -0.00324 D20 0.00060 -0.00001 0.00000 0.00000 0.00000 0.00059 D21 2.13677 0.00090 0.00000 0.00358 0.00362 2.14039 D22 -2.13558 -0.00092 0.00000 -0.00360 -0.00363 -2.13921 D23 -2.13558 -0.00091 0.00000 -0.00359 -0.00363 -2.13921 D24 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D25 2.01143 -0.00182 0.00000 -0.00719 -0.00726 2.00417 D26 2.13677 0.00091 0.00000 0.00360 0.00364 2.14041 D27 -2.01024 0.00182 0.00000 0.00719 0.00726 -2.00298 D28 0.00060 0.00000 0.00000 0.00001 0.00001 0.00060 D29 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D30 2.13644 0.00044 0.00000 0.00150 0.00146 2.13791 D31 -2.13598 -0.00045 0.00000 -0.00151 -0.00148 -2.13746 D32 -2.13594 -0.00099 0.00000 -0.00374 -0.00377 -2.13972 D33 0.00027 -0.00054 0.00000 -0.00222 -0.00229 -0.00203 D34 2.01103 -0.00143 0.00000 -0.00523 -0.00524 2.00579 D35 2.13640 0.00097 0.00000 0.00372 0.00376 2.14016 D36 -2.01057 0.00142 0.00000 0.00523 0.00524 -2.00533 D37 0.00019 0.00054 0.00000 0.00222 0.00229 0.00248 D38 -0.00066 -0.00001 0.00000 0.00000 0.00000 -0.00065 D39 3.14138 -0.00001 0.00000 -0.00001 -0.00001 3.14137 D40 -2.13687 -0.00351 0.00000 -0.00707 -0.00708 -2.14394 D41 1.00517 -0.00351 0.00000 -0.00709 -0.00709 0.99808 D42 2.13556 0.00350 0.00000 0.00707 0.00708 2.14263 D43 -1.00559 0.00350 0.00000 0.00706 0.00706 -0.99853 Item Value Threshold Converged? Maximum Force 0.160882 0.000450 NO RMS Force 0.036456 0.000300 NO Maximum Displacement 0.157037 0.001800 NO RMS Displacement 0.055745 0.001200 NO Predicted change in Energy=-8.331500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968168 0.282239 -0.000002 2 6 0 0.474059 0.240264 0.000018 3 6 0 1.230141 1.498071 0.000040 4 6 0 0.496071 2.769648 -0.001228 5 6 0 -0.971333 2.743888 -0.001719 6 6 0 -1.656140 1.473933 -0.000679 7 1 0 -1.529834 -0.659366 0.000450 8 1 0 0.779396 -0.332652 0.874771 9 1 0 1.878598 1.492614 0.875102 10 1 0 0.815308 3.335498 0.872929 11 1 0 -1.315075 3.295691 0.872353 12 1 0 -2.752425 1.458446 -0.000838 13 1 0 -1.314469 3.293908 -0.877151 14 1 0 0.815912 3.334118 -0.876056 15 1 0 1.880117 1.491738 -0.873887 16 1 0 0.779408 -0.332652 -0.874730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442838 0.000000 3 C 2.512133 1.467562 0.000000 4 C 2.886382 2.529480 1.468254 0.000000 5 C 2.461651 2.890899 2.529536 1.467630 0.000000 6 C 1.376023 2.461643 2.886382 2.512148 1.442826 7 H 1.096398 2.196571 3.503142 3.982767 3.448777 8 H 2.048730 1.089337 2.078431 3.236033 3.646695 9 H 3.214793 2.075302 1.089155 2.076091 3.233669 10 H 3.642140 3.234022 2.076092 1.089151 2.075355 11 H 3.156301 3.646588 3.235814 2.078488 1.089333 12 H 2.137063 3.448793 3.982764 3.503138 2.196509 13 H 3.155862 3.645957 3.235667 2.078496 1.089333 14 H 3.642030 3.233621 2.076102 1.089151 2.075352 15 H 3.215477 2.075306 1.089154 2.076096 3.234088 16 H 2.048722 1.089338 2.078445 3.235360 3.645866 6 7 8 9 10 6 C 0.000000 7 H 2.137035 0.000000 8 H 3.156263 2.490727 0.000000 9 H 3.641664 4.124735 2.130690 0.000000 10 H 3.215069 4.713794 3.668326 2.127631 0.000000 11 H 2.048734 4.055714 4.189473 3.667512 2.130755 12 H 1.096395 2.445375 4.055673 4.713260 4.124987 13 H 2.048720 4.055237 4.539322 4.063340 2.756894 14 H 3.215216 4.713672 4.063488 2.754450 1.748986 15 H 3.642516 4.125467 2.756409 1.748990 2.754022 16 H 3.155885 2.491040 1.749501 2.757123 4.063364 11 12 13 14 15 11 H 0.000000 12 H 2.490765 0.000000 13 H 1.749506 2.490897 0.000000 14 H 2.756723 4.125190 2.130762 0.000000 15 H 4.063601 4.714210 3.667862 2.127652 0.000000 16 H 4.539167 4.055313 4.187633 3.666952 2.130718 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 0.687447 1.306183 -0.000067 2 6 0 1.445402 0.078467 0.000284 3 6 0 0.734662 -1.205506 -0.000301 4 6 0 -0.733591 -1.206156 0.000039 5 6 0 -1.445496 0.077249 0.000193 6 6 0 -0.688576 1.305588 -0.000260 7 1 0 1.221687 2.263616 -0.000097 8 1 0 2.094774 0.100832 -0.874056 9 1 0 1.064394 -1.764149 -0.875203 10 1 0 -1.063237 -1.765604 -0.874376 11 1 0 -2.094698 0.098855 -0.874289 12 1 0 -1.223688 2.262530 -0.000355 13 1 0 -2.093958 0.099068 0.875217 14 1 0 -1.062846 -1.765591 0.874610 15 1 0 1.064806 -1.765180 0.873786 16 1 0 2.093674 0.100668 0.875445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8128191 4.7738740 2.5455394 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.9768568111 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000002 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.257336728684E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0012 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 -0.068596571 0.040578225 -0.000019129 2 6 0.001515151 -0.042123917 -0.000000519 3 6 0.037352520 0.000312884 0.000043167 4 6 0.018898774 0.032196323 -0.000024602 5 6 -0.035657355 0.022381640 -0.000016786 6 6 0.000832831 -0.079694199 0.000026125 7 1 0.004965793 0.002393067 0.000004794 8 1 0.005959289 -0.013674926 0.012309576 9 1 0.014088247 -0.000196622 0.010776787 10 1 0.006869376 0.012318877 0.010754612 11 1 -0.008863724 0.012010611 0.012294140 12 1 0.004552625 0.003096192 0.000009254 13 1 -0.008856362 0.011982397 -0.012326424 14 1 0.006875150 0.012301683 -0.010769930 15 1 0.014109912 -0.000208346 -0.010748389 16 1 0.005954343 -0.013673889 -0.012312675 ------------------------------------------------------------------- Cartesian Forces: Max 0.079694199 RMS 0.021339190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064897492 RMS 0.015710008 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= -7.22D-02 DEPred=-8.33D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0365D-01 Trust test= 8.67D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03806 0.03996 0.04570 0.04836 0.06072 Eigenvalues --- 0.06282 0.06680 0.06741 0.09610 0.10116 Eigenvalues --- 0.10116 0.10974 0.11007 0.11532 0.12986 Eigenvalues --- 0.13379 0.15978 0.16000 0.22014 0.22016 Eigenvalues --- 0.22077 0.33703 0.33726 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.42497 0.42575 0.45721 0.46437 Eigenvalues --- 0.46466 0.69249 RFO step: Lambda=-6.78946153D-03 EMin= 2.15261921D-02 Quartic linear search produced a step of 1.02849. Iteration 1 RMS(Cart)= 0.06068258 RMS(Int)= 0.00083767 Iteration 2 RMS(Cart)= 0.00110165 RMS(Int)= 0.00035691 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00035691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72657 0.04717 0.09267 0.00117 0.09342 2.81999 R2 2.60031 -0.03368 -0.03655 -0.07929 -0.11657 2.48374 R3 2.07189 -0.00460 -0.00624 -0.01315 -0.01939 2.05250 R4 2.77329 0.06490 0.14159 -0.01458 0.12736 2.90065 R5 2.05855 0.01875 0.03758 0.01782 0.05540 2.11395 R6 2.05855 0.01875 0.03758 0.01782 0.05540 2.11395 R7 2.77460 0.06438 0.14154 -0.01019 0.13209 2.90668 R8 2.05820 0.01705 0.03723 0.00950 0.04673 2.10493 R9 2.05820 0.01705 0.03723 0.00950 0.04673 2.10493 R10 2.77342 0.06484 0.14150 -0.01455 0.12730 2.90071 R11 2.05820 0.01705 0.03722 0.00951 0.04673 2.10493 R12 2.05820 0.01705 0.03722 0.00951 0.04673 2.10493 R13 2.72655 0.04719 0.09268 0.00117 0.09344 2.81998 R14 2.05854 0.01875 0.03758 0.01783 0.05540 2.11394 R15 2.05854 0.01875 0.03758 0.01783 0.05540 2.11394 R16 2.07189 -0.00460 -0.00624 -0.01314 -0.01938 2.05250 A1 2.12346 0.01539 0.02992 0.02293 0.05154 2.17500 A2 2.07954 -0.01084 -0.01523 -0.04900 -0.06358 2.01596 A3 2.08019 -0.00454 -0.01469 0.02608 0.01204 2.09223 A4 2.08294 -0.00715 -0.01194 -0.03375 -0.04552 2.03742 A5 1.87076 0.00176 0.00002 0.01656 0.01695 1.88771 A6 1.87075 0.00176 0.00001 0.01655 0.01693 1.88768 A7 1.88214 0.00367 0.01173 0.01273 0.02461 1.90675 A8 1.88216 0.00368 0.01175 0.01279 0.02468 1.90685 A9 1.86466 -0.00374 -0.01264 -0.02609 -0.03901 1.82565 A10 2.07680 -0.00825 -0.01799 0.01084 -0.00603 2.07077 A11 1.87806 0.00297 0.00747 0.00231 0.00947 1.88753 A12 1.87807 0.00297 0.00747 0.00230 0.00946 1.88753 A13 1.87832 0.00307 0.00773 0.00327 0.01069 1.88901 A14 1.87833 0.00307 0.00774 0.00327 0.01070 1.88903 A15 1.86433 -0.00373 -0.01303 -0.02671 -0.03958 1.82475 A16 2.07680 -0.00824 -0.01799 0.01083 -0.00604 2.07076 A17 1.87833 0.00306 0.00774 0.00326 0.01068 1.88901 A18 1.87834 0.00307 0.00775 0.00329 0.01073 1.88907 A19 1.87806 0.00297 0.00746 0.00230 0.00944 1.88750 A20 1.87805 0.00297 0.00746 0.00232 0.00947 1.88752 A21 1.86433 -0.00373 -0.01303 -0.02671 -0.03957 1.82476 A22 2.08289 -0.00713 -0.01192 -0.03375 -0.04548 2.03741 A23 1.88215 0.00367 0.01171 0.01276 0.02463 1.90677 A24 1.88216 0.00368 0.01172 0.01276 0.02463 1.90679 A25 1.87079 0.00176 0.00003 0.01658 0.01697 1.88776 A26 1.87077 0.00175 0.00001 0.01653 0.01690 1.88767 A27 1.86468 -0.00374 -0.01264 -0.02609 -0.03901 1.82567 A28 2.12349 0.01539 0.02992 0.02290 0.05152 2.17500 A29 2.08024 -0.00455 -0.01471 0.02605 0.01199 2.09222 A30 2.07946 -0.01083 -0.01521 -0.04894 -0.06351 2.01596 D1 0.00058 0.00001 0.00001 0.00010 0.00012 0.00069 D2 2.14388 0.00131 0.00729 0.00714 0.01440 2.15828 D3 -2.14274 -0.00131 -0.00728 -0.00701 -0.01425 -2.15699 D4 -3.14110 0.00001 0.00002 0.00018 0.00019 -3.14091 D5 -0.99780 0.00131 0.00729 0.00722 0.01448 -0.98333 D6 0.99877 -0.00131 -0.00727 -0.00693 -0.01417 0.98460 D7 0.00026 0.00000 0.00000 -0.00014 -0.00014 0.00011 D8 3.14141 0.00000 0.00001 0.00020 0.00021 -3.14156 D9 -3.14125 0.00000 -0.00001 -0.00021 -0.00022 -3.14147 D10 -0.00009 0.00000 0.00001 0.00012 0.00014 0.00005 D11 -0.00099 0.00000 0.00000 -0.00005 -0.00005 -0.00104 D12 2.13894 0.00069 0.00387 0.01431 0.01825 2.15719 D13 -2.14093 -0.00069 -0.00387 -0.01441 -0.01835 -2.15928 D14 -2.13868 -0.00032 -0.00150 -0.00879 -0.01014 -2.14882 D15 0.00125 0.00037 0.00236 0.00557 0.00816 0.00941 D16 2.00456 -0.00101 -0.00538 -0.02314 -0.02844 1.97612 D17 2.13670 0.00032 0.00151 0.00872 0.01008 2.14678 D18 -2.00655 0.00101 0.00537 0.02308 0.02837 -1.97818 D19 -0.00324 -0.00037 -0.00237 -0.00563 -0.00823 -0.01147 D20 0.00059 0.00000 0.00000 0.00006 0.00006 0.00065 D21 2.14039 0.00064 0.00373 0.01390 0.01771 2.15810 D22 -2.13921 -0.00064 -0.00374 -0.01385 -0.01766 -2.15687 D23 -2.13921 -0.00064 -0.00373 -0.01383 -0.01763 -2.15684 D24 0.00059 0.00000 -0.00001 0.00002 0.00001 0.00060 D25 2.00417 -0.00128 -0.00747 -0.02774 -0.03535 1.96882 D26 2.14041 0.00064 0.00374 0.01393 0.01775 2.15816 D27 -2.00298 0.00128 0.00747 0.02778 0.03540 -1.96758 D28 0.00060 0.00000 0.00001 0.00002 0.00003 0.00063 D29 0.00021 -0.00001 -0.00002 -0.00009 -0.00010 0.00011 D30 2.13791 0.00032 0.00151 0.00871 0.01006 2.14796 D31 -2.13746 -0.00033 -0.00152 -0.00881 -0.01017 -2.14764 D32 -2.13972 -0.00069 -0.00388 -0.01441 -0.01836 -2.15808 D33 -0.00203 -0.00037 -0.00236 -0.00561 -0.00820 -0.01023 D34 2.00579 -0.00101 -0.00539 -0.02313 -0.02843 1.97736 D35 2.14016 0.00069 0.00386 0.01430 0.01824 2.15840 D36 -2.00533 0.00101 0.00539 0.02309 0.02840 -1.97694 D37 0.00248 0.00037 0.00236 0.00558 0.00817 0.01065 D38 -0.00065 0.00000 0.00000 0.00013 0.00013 -0.00053 D39 3.14137 -0.00001 -0.00001 -0.00022 -0.00023 3.14114 D40 -2.14394 -0.00131 -0.00728 -0.00698 -0.01422 -2.15817 D41 0.99808 -0.00132 -0.00729 -0.00733 -0.01458 0.98350 D42 2.14263 0.00131 0.00728 0.00718 0.01443 2.15706 D43 -0.99853 0.00130 0.00726 0.00683 0.01407 -0.98446 Item Value Threshold Converged? Maximum Force 0.064897 0.000450 NO RMS Force 0.015710 0.000300 NO Maximum Displacement 0.200939 0.001800 NO RMS Displacement 0.060779 0.001200 NO Predicted change in Energy=-1.627574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006070 0.295980 -0.000047 2 6 0 0.481355 0.175773 0.000001 3 6 0 1.280075 1.486551 0.000093 4 6 0 0.511059 2.818662 -0.001270 5 6 0 -1.023506 2.782457 -0.001788 6 6 0 -1.663202 1.434251 -0.000768 7 1 0 -1.551208 -0.643443 0.000557 8 1 0 0.781393 -0.438980 0.885123 9 1 0 1.960747 1.477993 0.881766 10 1 0 0.843716 3.414004 0.879430 11 1 0 -1.406120 3.350587 0.882641 12 1 0 -2.749338 1.431927 -0.000711 13 1 0 -1.405501 3.348847 -0.887599 14 1 0 0.844364 3.412646 -0.882642 15 1 0 1.962384 1.477115 -0.880302 16 1 0 0.781418 -0.438984 -0.885112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492275 0.000000 3 C 2.577580 1.534957 0.000000 4 C 2.943740 2.643056 1.538150 0.000000 5 C 2.486539 3.009886 2.643078 1.534992 0.000000 6 C 1.314338 2.486542 2.943742 2.577596 1.492270 7 H 1.086136 2.191445 3.543027 4.029778 3.466304 8 H 2.125727 1.118654 2.177070 3.386887 3.797622 9 H 3.313119 2.159141 1.113883 2.163040 3.374620 10 H 3.730585 3.375032 2.163034 1.113879 2.159147 11 H 3.204653 3.797507 3.386615 2.177112 1.118650 12 H 2.080712 3.466310 4.029783 3.543052 2.191444 13 H 3.204262 3.796901 3.386511 2.177125 1.118651 14 H 3.730507 3.374637 2.163077 1.113878 2.159162 15 H 3.313857 2.159136 1.113880 2.163051 3.375092 16 H 2.125706 1.118655 2.177139 3.386226 3.796801 6 7 8 9 10 6 C 0.000000 7 H 2.080710 0.000000 8 H 3.204660 2.503056 0.000000 9 H 3.730119 4.196529 2.250705 0.000000 10 H 3.313429 4.792803 3.853493 2.235152 0.000000 11 H 2.125757 4.092847 4.375619 3.852584 2.250732 12 H 1.086139 2.396389 4.092806 4.792264 4.196822 13 H 2.125690 4.092485 4.719395 4.238204 2.861051 14 H 3.313553 4.792772 4.238393 2.846459 1.762072 15 H 3.730990 4.197381 2.860574 1.762069 2.845982 16 H 3.204253 2.503469 1.770235 2.861377 4.238279 11 12 13 14 15 11 H 0.000000 12 H 2.503158 0.000000 13 H 1.770240 2.503408 0.000000 14 H 2.860901 4.197111 2.250774 0.000000 15 H 4.238477 4.793334 3.853062 2.235230 0.000000 16 H 4.719229 4.092519 4.373819 3.852145 2.250808 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 0.657054 1.328768 -0.000085 2 6 0 1.504929 0.100765 0.000328 3 6 0 0.769188 -1.246372 -0.000325 4 6 0 -0.768962 -1.246515 0.000053 5 6 0 -1.504957 0.100524 0.000189 6 6 0 -0.657284 1.328661 -0.000206 7 1 0 1.198002 2.270610 -0.000281 8 1 0 2.187904 0.148394 -0.884354 9 1 0 1.117529 -1.831496 -0.881815 10 1 0 -1.117623 -1.832235 -0.880909 11 1 0 -2.187715 0.147838 -0.884674 12 1 0 -1.198386 2.270418 -0.000547 13 1 0 -2.187032 0.148053 0.885567 14 1 0 -1.117250 -1.832233 0.881163 15 1 0 1.117980 -1.832592 0.880254 16 1 0 2.186787 0.148257 0.885880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883959 4.4954077 2.4066915 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 145.4403443340 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000002 0.000174 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369751226020E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0002 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 0.014019550 -0.020514111 0.000017620 2 6 0.002335506 -0.005828311 -0.000003332 3 6 0.002703977 0.000131256 0.000006572 4 6 0.001445132 0.002275763 -0.000004022 5 6 -0.003858044 0.004937901 -0.000004648 6 6 -0.010756654 0.022398934 -0.000014086 7 1 0.001179119 -0.005019052 0.000004546 8 1 -0.000632690 0.002491310 -0.002171996 9 1 -0.002066351 0.000267922 -0.001471599 10 1 -0.000797994 -0.001923506 -0.001469622 11 1 0.001842388 -0.001799487 -0.002169109 12 1 -0.003755503 0.003530935 -0.000002371 13 1 0.001841978 -0.001791425 0.002172110 14 1 -0.000801180 -0.001925011 0.001471218 15 1 -0.002065894 0.000270293 0.001469252 16 1 -0.000633340 0.002496588 0.002169466 ------------------------------------------------------------------- Cartesian Forces: Max 0.022398934 RMS 0.005501085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029783297 RMS 0.003507369 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.20D-02 DEPred=-1.63D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1296D+00 Trust test= 1.35D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03819 0.03935 0.04571 0.04964 0.06031 Eigenvalues --- 0.06217 0.06621 0.06744 0.09574 0.10149 Eigenvalues --- 0.10150 0.10712 0.10738 0.11333 0.12822 Eigenvalues --- 0.13350 0.15518 0.16000 0.21605 0.21969 Eigenvalues --- 0.21995 0.33726 0.33808 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37500 0.42711 0.43851 0.46365 0.46465 Eigenvalues --- 0.50221 0.52317 RFO step: Lambda=-1.91640227D-03 EMin= 2.15276161D-02 Quartic linear search produced a step of -0.09790. Iteration 1 RMS(Cart)= 0.01350796 RMS(Int)= 0.00008681 Iteration 2 RMS(Cart)= 0.00009503 RMS(Int)= 0.00001817 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81999 -0.00029 -0.00915 0.01100 0.00187 2.82186 R2 2.48374 0.02978 0.01141 0.04728 0.05872 2.54246 R3 2.05250 0.00375 0.00190 0.00802 0.00992 2.06242 R4 2.90065 -0.00022 -0.01247 0.01347 0.00098 2.90163 R5 2.11395 -0.00326 -0.00542 -0.00191 -0.00734 2.10661 R6 2.11395 -0.00326 -0.00542 -0.00191 -0.00734 2.10661 R7 2.90668 -0.00010 -0.01293 0.01327 0.00031 2.90700 R8 2.10493 -0.00243 -0.00457 -0.00076 -0.00533 2.09960 R9 2.10493 -0.00243 -0.00457 -0.00076 -0.00533 2.09960 R10 2.90071 -0.00024 -0.01246 0.01342 0.00095 2.90166 R11 2.10493 -0.00243 -0.00457 -0.00075 -0.00533 2.09960 R12 2.10493 -0.00243 -0.00457 -0.00076 -0.00533 2.09959 R13 2.81998 -0.00028 -0.00915 0.01101 0.00187 2.82186 R14 2.11394 -0.00326 -0.00542 -0.00192 -0.00734 2.10660 R15 2.11394 -0.00326 -0.00542 -0.00191 -0.00733 2.10661 R16 2.05250 0.00375 0.00190 0.00802 0.00991 2.06242 A1 2.17500 -0.00284 -0.00505 -0.00016 -0.00515 2.16986 A2 2.01596 -0.00221 0.00622 -0.02345 -0.01725 1.99871 A3 2.09223 0.00505 -0.00118 0.02360 0.02240 2.11462 A4 2.03742 -0.00043 0.00446 -0.00631 -0.00188 2.03554 A5 1.88771 0.00045 -0.00166 0.00404 0.00234 1.89005 A6 1.88768 0.00045 -0.00166 0.00405 0.00236 1.89003 A7 1.90675 -0.00039 -0.00241 -0.00159 -0.00401 1.90274 A8 1.90685 -0.00039 -0.00242 -0.00160 -0.00403 1.90282 A9 1.82565 0.00042 0.00382 0.00242 0.00625 1.83190 A10 2.07077 0.00326 0.00059 0.00646 0.00702 2.07779 A11 1.88753 -0.00092 -0.00093 -0.00087 -0.00177 1.88575 A12 1.88753 -0.00092 -0.00093 -0.00088 -0.00179 1.88574 A13 1.88901 -0.00124 -0.00105 -0.00359 -0.00463 1.88438 A14 1.88903 -0.00125 -0.00105 -0.00362 -0.00466 1.88437 A15 1.82475 0.00085 0.00387 0.00214 0.00600 1.83074 A16 2.07076 0.00326 0.00059 0.00646 0.00702 2.07778 A17 1.88901 -0.00125 -0.00105 -0.00361 -0.00464 1.88437 A18 1.88907 -0.00125 -0.00105 -0.00362 -0.00466 1.88441 A19 1.88750 -0.00092 -0.00092 -0.00087 -0.00178 1.88573 A20 1.88752 -0.00092 -0.00093 -0.00087 -0.00178 1.88574 A21 1.82476 0.00085 0.00387 0.00214 0.00600 1.83076 A22 2.03741 -0.00042 0.00445 -0.00630 -0.00187 2.03554 A23 1.90677 -0.00039 -0.00241 -0.00159 -0.00401 1.90276 A24 1.90679 -0.00039 -0.00241 -0.00159 -0.00402 1.90277 A25 1.88776 0.00044 -0.00166 0.00403 0.00233 1.89009 A26 1.88767 0.00045 -0.00165 0.00405 0.00235 1.89002 A27 1.82567 0.00042 0.00382 0.00242 0.00625 1.83191 A28 2.17500 -0.00284 -0.00504 -0.00016 -0.00514 2.16986 A29 2.09222 0.00505 -0.00117 0.02360 0.02240 2.11462 A30 2.01596 -0.00221 0.00622 -0.02344 -0.01725 1.99871 D1 0.00069 0.00000 -0.00001 0.00006 0.00005 0.00074 D2 2.15828 -0.00046 -0.00141 -0.00334 -0.00476 2.15352 D3 -2.15699 0.00047 0.00140 0.00346 0.00486 -2.15213 D4 -3.14091 0.00000 -0.00002 0.00003 0.00002 -3.14089 D5 -0.98333 -0.00046 -0.00142 -0.00337 -0.00479 -0.98811 D6 0.98460 0.00047 0.00139 0.00343 0.00482 0.98942 D7 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00011 D8 -3.14156 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D9 -3.14147 0.00000 0.00002 0.00001 0.00003 -3.14143 D10 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00003 D11 -0.00104 0.00000 0.00000 -0.00007 -0.00007 -0.00110 D12 2.15719 -0.00004 -0.00179 -0.00086 -0.00265 2.15454 D13 -2.15928 0.00004 0.00180 0.00076 0.00256 -2.15672 D14 -2.14882 0.00004 0.00099 0.00052 0.00149 -2.14732 D15 0.00941 0.00000 -0.00080 -0.00027 -0.00109 0.00832 D16 1.97612 0.00008 0.00278 0.00135 0.00413 1.98024 D17 2.14678 -0.00004 -0.00099 -0.00065 -0.00162 2.14516 D18 -1.97818 -0.00008 -0.00278 -0.00143 -0.00420 -1.98238 D19 -0.01147 0.00000 0.00081 0.00019 0.00101 -0.01045 D20 0.00065 0.00000 -0.00001 0.00005 0.00004 0.00069 D21 2.15810 0.00012 -0.00173 0.00060 -0.00115 2.15695 D22 -2.15687 -0.00012 0.00173 -0.00049 0.00124 -2.15563 D23 -2.15684 -0.00012 0.00173 -0.00052 0.00122 -2.15563 D24 0.00060 0.00000 0.00000 0.00003 0.00003 0.00063 D25 1.96882 -0.00024 0.00346 -0.00106 0.00242 1.97124 D26 2.15816 0.00012 -0.00174 0.00057 -0.00118 2.15698 D27 -1.96758 0.00024 -0.00347 0.00112 -0.00236 -1.96995 D28 0.00063 0.00000 0.00000 0.00003 0.00003 0.00066 D29 0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D30 2.14796 -0.00004 -0.00098 -0.00059 -0.00156 2.14641 D31 -2.14764 0.00004 0.00100 0.00058 0.00156 -2.14608 D32 -2.15808 0.00004 0.00180 0.00081 0.00261 -2.15547 D33 -0.01023 0.00000 0.00080 0.00022 0.00104 -0.00919 D34 1.97736 0.00008 0.00278 0.00138 0.00415 1.98151 D35 2.15840 -0.00004 -0.00179 -0.00082 -0.00260 2.15579 D36 -1.97694 -0.00008 -0.00278 -0.00141 -0.00418 -1.98111 D37 0.01065 0.00000 -0.00080 -0.00025 -0.00106 0.00959 D38 -0.00053 0.00000 -0.00001 -0.00002 -0.00003 -0.00056 D39 3.14114 0.00000 0.00002 -0.00001 0.00001 3.14115 D40 -2.15817 0.00046 0.00139 0.00338 0.00478 -2.15339 D41 0.98350 0.00046 0.00143 0.00339 0.00482 0.98832 D42 2.15706 -0.00046 -0.00141 -0.00341 -0.00483 2.15223 D43 -0.98446 -0.00046 -0.00138 -0.00340 -0.00478 -0.98924 Item Value Threshold Converged? Maximum Force 0.029783 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.067113 0.001800 NO RMS Displacement 0.013500 0.001200 NO Predicted change in Energy=-1.201804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002418 0.280146 -0.000013 2 6 0 0.486594 0.167515 -0.000006 3 6 0 1.276359 1.484315 0.000112 4 6 0 0.507255 2.816565 -0.001270 5 6 0 -1.028027 2.791122 -0.001799 6 6 0 -1.675083 1.445332 -0.000748 7 1 0 -1.528916 -0.675844 0.000596 8 1 0 0.791581 -0.439100 0.884142 9 1 0 1.952699 1.479932 0.881591 10 1 0 0.841379 3.406092 0.879224 11 1 0 -1.401103 3.359447 0.881674 12 1 0 -2.766243 1.467442 -0.000726 13 1 0 -1.400477 3.357688 -0.886670 14 1 0 0.842027 3.404690 -0.882453 15 1 0 1.954358 1.479077 -0.880084 16 1 0 0.791581 -0.439034 -0.884199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493265 0.000000 3 C 2.577372 1.535478 0.000000 4 C 2.951701 2.649131 1.538316 0.000000 5 C 2.511107 3.029421 2.649141 1.535493 0.000000 6 C 1.345414 2.511108 2.951700 2.577378 1.493262 7 H 1.091383 2.184842 3.540601 4.042638 3.502963 8 H 2.125436 1.114772 2.171645 3.385875 3.811850 9 H 3.308992 2.156181 1.111062 2.157623 3.374067 10 H 3.734192 3.374508 2.157609 1.111059 2.156171 11 H 3.227757 3.811717 3.385569 2.171668 1.114766 12 H 2.126206 3.502965 4.042638 3.540611 2.184839 13 H 3.227364 3.811091 3.385464 2.171679 1.114770 14 H 3.734093 3.374070 2.157639 1.111056 2.156182 15 H 3.309756 2.156169 1.111060 2.157613 3.374532 16 H 2.125426 1.114772 2.171701 3.385163 3.810972 6 7 8 9 10 6 C 0.000000 7 H 2.126207 0.000000 8 H 3.227777 2.494275 0.000000 9 H 3.733701 4.188695 2.242963 0.000000 10 H 3.309307 4.801301 3.845518 2.223765 0.000000 11 H 2.125457 4.132337 4.385980 3.844549 2.242968 12 H 1.091384 2.474805 4.132313 4.800735 4.188988 13 H 2.125411 4.131964 4.728265 4.230426 2.854233 14 H 3.309430 4.801240 4.230617 2.837276 1.761678 15 H 3.734596 4.189568 2.853760 1.761675 2.836771 16 H 3.227344 2.494724 1.768342 2.854583 4.230501 11 12 13 14 15 11 H 0.000000 12 H 2.494378 0.000000 13 H 1.768346 2.494644 0.000000 14 H 2.854089 4.189270 2.243000 0.000000 15 H 4.230685 4.801821 3.845015 2.223796 0.000000 16 H 4.728068 4.131984 4.384088 3.844055 2.243038 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 0.672682 1.331591 -0.000096 2 6 0 1.514707 0.098369 0.000346 3 6 0 0.769183 -1.243974 -0.000346 4 6 0 -0.769133 -1.244007 0.000052 5 6 0 -1.514715 0.098322 0.000202 6 6 0 -0.672731 1.331568 -0.000222 7 1 0 1.237362 2.265537 -0.000276 8 1 0 2.193110 0.137601 -0.883365 9 1 0 1.111701 -1.827453 -0.881648 10 1 0 -1.112064 -1.828061 -0.880704 11 1 0 -2.192870 0.137328 -0.883703 12 1 0 -1.237442 2.265496 -0.000538 13 1 0 -2.192166 0.137537 0.884642 14 1 0 -1.111652 -1.828048 0.880974 15 1 0 1.112144 -1.828590 0.880027 16 1 0 2.191922 0.137441 0.884976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926995 4.4389059 2.3913849 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 145.2165076330 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.301459426564E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 -0.007282457 0.013170234 -0.000006437 2 6 -0.000815359 -0.001318225 -0.000002968 3 6 0.001342044 0.000209565 0.000005084 4 6 0.000842671 0.001056215 -0.000002894 5 6 -0.001538903 -0.000046962 0.000001165 6 6 0.007761866 -0.012893168 0.000003689 7 1 0.000351608 0.001202070 0.000001617 8 1 -0.000453825 0.001102700 -0.000874259 9 1 -0.000855962 0.000077925 -0.000504267 10 1 -0.000356861 -0.000777626 -0.000504393 11 1 0.000727528 -0.000947551 -0.000871227 12 1 0.001217091 -0.000296624 0.000001790 13 1 0.000727779 -0.000944908 0.000873336 14 1 -0.000359193 -0.000778765 0.000503656 15 1 -0.000851601 0.000078295 0.000504756 16 1 -0.000456425 0.001106825 0.000871353 ------------------------------------------------------------------- Cartesian Forces: Max 0.013170234 RMS 0.003153227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016167985 RMS 0.001831212 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 2 3 4 DE= -6.83D-04 DEPred=-1.20D-03 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 1.4270D+00 2.3977D-01 Trust test= 5.68D-01 RLast= 7.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03833 0.03922 0.04563 0.04987 0.06032 Eigenvalues --- 0.06196 0.06582 0.06762 0.09587 0.10181 Eigenvalues --- 0.10195 0.10641 0.10677 0.11317 0.12822 Eigenvalues --- 0.13367 0.15222 0.16000 0.21720 0.21988 Eigenvalues --- 0.21998 0.33726 0.33768 0.36240 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37266 0.42769 0.44307 0.46389 0.46465 Eigenvalues --- 0.52404 0.78122 RFO step: Lambda=-1.03116591D-04 EMin= 2.15271836D-02 Quartic linear search produced a step of -0.30210. Iteration 1 RMS(Cart)= 0.00395443 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82186 -0.00112 -0.00057 -0.00133 -0.00189 2.81997 R2 2.54246 -0.01617 -0.01774 -0.00321 -0.02095 2.52152 R3 2.06242 -0.00122 -0.00300 0.00103 -0.00197 2.06045 R4 2.90163 -0.00079 -0.00030 -0.00014 -0.00044 2.90119 R5 2.10661 -0.00142 0.00222 -0.00517 -0.00295 2.10366 R6 2.10661 -0.00142 0.00222 -0.00517 -0.00296 2.10366 R7 2.90700 -0.00188 -0.00009 -0.00162 -0.00171 2.90528 R8 2.09960 -0.00092 0.00161 -0.00350 -0.00189 2.09771 R9 2.09960 -0.00092 0.00161 -0.00350 -0.00189 2.09771 R10 2.90166 -0.00079 -0.00029 -0.00017 -0.00045 2.90121 R11 2.09960 -0.00092 0.00161 -0.00350 -0.00189 2.09771 R12 2.09959 -0.00092 0.00161 -0.00350 -0.00189 2.09770 R13 2.82186 -0.00112 -0.00057 -0.00132 -0.00189 2.81997 R14 2.10660 -0.00142 0.00222 -0.00517 -0.00295 2.10365 R15 2.10661 -0.00142 0.00222 -0.00517 -0.00295 2.10366 R16 2.06242 -0.00122 -0.00299 0.00103 -0.00197 2.06045 A1 2.16986 0.00130 0.00155 -0.00006 0.00149 2.17135 A2 1.99871 -0.00037 0.00521 -0.00492 0.00029 1.99900 A3 2.11462 -0.00093 -0.00677 0.00498 -0.00178 2.11284 A4 2.03554 0.00042 0.00057 0.00070 0.00127 2.03681 A5 1.89005 -0.00011 -0.00071 0.00032 -0.00038 1.88966 A6 1.89003 -0.00011 -0.00071 0.00033 -0.00038 1.88966 A7 1.90274 -0.00026 0.00121 -0.00229 -0.00108 1.90166 A8 1.90282 -0.00026 0.00122 -0.00230 -0.00108 1.90174 A9 1.83190 0.00032 -0.00189 0.00364 0.00175 1.83365 A10 2.07779 -0.00172 -0.00212 -0.00064 -0.00276 2.07503 A11 1.88575 0.00053 0.00054 0.00018 0.00071 1.88647 A12 1.88574 0.00053 0.00054 0.00018 0.00071 1.88645 A13 1.88438 0.00044 0.00140 -0.00129 0.00011 1.88449 A14 1.88437 0.00044 0.00141 -0.00130 0.00010 1.88448 A15 1.83074 -0.00004 -0.00181 0.00348 0.00167 1.83241 A16 2.07778 -0.00172 -0.00212 -0.00064 -0.00276 2.07503 A17 1.88437 0.00043 0.00140 -0.00130 0.00010 1.88447 A18 1.88441 0.00044 0.00141 -0.00130 0.00010 1.88451 A19 1.88573 0.00053 0.00054 0.00018 0.00071 1.88644 A20 1.88574 0.00053 0.00054 0.00018 0.00072 1.88646 A21 1.83076 -0.00004 -0.00181 0.00347 0.00166 1.83242 A22 2.03554 0.00042 0.00057 0.00070 0.00127 2.03681 A23 1.90276 -0.00026 0.00121 -0.00229 -0.00107 1.90169 A24 1.90277 -0.00026 0.00121 -0.00229 -0.00108 1.90169 A25 1.89009 -0.00011 -0.00070 0.00031 -0.00039 1.88970 A26 1.89002 -0.00011 -0.00071 0.00032 -0.00038 1.88964 A27 1.83191 0.00032 -0.00189 0.00363 0.00175 1.83366 A28 2.16986 0.00130 0.00155 -0.00006 0.00149 2.17135 A29 2.11462 -0.00093 -0.00677 0.00498 -0.00178 2.11284 A30 1.99871 -0.00037 0.00521 -0.00492 0.00029 1.99900 D1 0.00074 0.00000 -0.00001 0.00005 0.00003 0.00078 D2 2.15352 -0.00013 0.00144 -0.00224 -0.00080 2.15272 D3 -2.15213 0.00013 -0.00147 0.00233 0.00086 -2.15127 D4 -3.14089 0.00000 0.00000 0.00005 0.00005 -3.14085 D5 -0.98811 -0.00013 0.00145 -0.00223 -0.00079 -0.98890 D6 0.98942 0.00013 -0.00146 0.00233 0.00087 0.99029 D7 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D8 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D9 -3.14143 0.00000 -0.00001 -0.00002 -0.00003 -3.14147 D10 0.00003 0.00000 0.00000 0.00001 0.00002 0.00005 D11 -0.00110 0.00000 0.00002 -0.00006 -0.00003 -0.00114 D12 2.15454 -0.00024 0.00080 -0.00215 -0.00135 2.15319 D13 -2.15672 0.00024 -0.00077 0.00206 0.00129 -2.15543 D14 -2.14732 0.00005 -0.00045 0.00088 0.00043 -2.14689 D15 0.00832 -0.00019 0.00033 -0.00121 -0.00088 0.00744 D16 1.98024 0.00029 -0.00125 0.00300 0.00175 1.98200 D17 2.14516 -0.00005 0.00049 -0.00098 -0.00049 2.14467 D18 -1.98238 -0.00029 0.00127 -0.00308 -0.00181 -1.98419 D19 -0.01045 0.00019 -0.00031 0.00113 0.00083 -0.00963 D20 0.00069 0.00000 -0.00001 0.00004 0.00002 0.00072 D21 2.15695 -0.00019 0.00035 -0.00134 -0.00099 2.15596 D22 -2.15563 0.00019 -0.00038 0.00141 0.00104 -2.15459 D23 -2.15563 0.00019 -0.00037 0.00141 0.00104 -2.15459 D24 0.00063 0.00000 -0.00001 0.00003 0.00002 0.00066 D25 1.97124 0.00038 -0.00073 0.00279 0.00205 1.97329 D26 2.15698 -0.00019 0.00036 -0.00135 -0.00100 2.15598 D27 -1.96995 -0.00038 0.00071 -0.00273 -0.00201 -1.97196 D28 0.00066 0.00000 -0.00001 0.00002 0.00002 0.00068 D29 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D30 2.14641 -0.00005 0.00047 -0.00094 -0.00047 2.14593 D31 -2.14608 0.00005 -0.00047 0.00092 0.00045 -2.14563 D32 -2.15547 0.00024 -0.00079 0.00210 0.00131 -2.15416 D33 -0.00919 0.00019 -0.00031 0.00116 0.00085 -0.00834 D34 1.98151 0.00029 -0.00126 0.00303 0.00177 1.98329 D35 2.15579 -0.00024 0.00079 -0.00211 -0.00133 2.15446 D36 -1.98111 -0.00029 0.00126 -0.00305 -0.00179 -1.98290 D37 0.00959 -0.00019 0.00032 -0.00119 -0.00087 0.00872 D38 -0.00056 0.00000 0.00001 0.00000 0.00000 -0.00055 D39 3.14115 0.00000 0.00000 -0.00004 -0.00004 3.14111 D40 -2.15339 0.00013 -0.00144 0.00228 0.00083 -2.15256 D41 0.98832 0.00013 -0.00146 0.00224 0.00079 0.98911 D42 2.15223 -0.00013 0.00146 -0.00228 -0.00082 2.15141 D43 -0.98924 -0.00013 0.00144 -0.00231 -0.00087 -0.99011 Item Value Threshold Converged? Maximum Force 0.016168 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.013959 0.001800 NO RMS Displacement 0.003955 0.001200 NO Predicted change in Energy=-1.974616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003915 0.285681 -0.000017 2 6 0 0.483929 0.170910 -0.000021 3 6 0 1.277204 1.485326 0.000122 4 6 0 0.508550 2.816791 -0.001275 5 6 0 -1.026416 2.787117 -0.001804 6 6 0 -1.671037 1.441268 -0.000754 7 1 0 -1.531614 -0.668457 0.000619 8 1 0 0.787239 -0.434635 0.883468 9 1 0 1.952177 1.480391 0.881383 10 1 0 0.841526 3.405433 0.878986 11 1 0 -1.399399 3.353439 0.881024 12 1 0 -2.761194 1.461414 -0.000692 13 1 0 -1.398768 3.351685 -0.886027 14 1 0 0.842179 3.404016 -0.882231 15 1 0 1.953873 1.479542 -0.879831 16 1 0 0.787233 -0.434534 -0.883580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492264 0.000000 3 C 2.577334 1.535244 0.000000 4 C 2.948571 2.645997 1.537410 0.000000 5 C 2.501537 3.020875 2.646002 1.535254 0.000000 6 C 1.334328 2.501537 2.948570 2.577337 1.492262 7 H 1.090343 2.183335 3.539525 4.038469 3.492309 8 H 2.123119 1.113209 2.169474 3.381155 3.801675 9 H 3.307972 2.155775 1.110061 2.156179 3.370396 10 H 3.729765 3.370856 2.156161 1.110059 2.155763 11 H 3.216175 3.801534 3.380834 2.169496 1.113204 12 H 2.114327 3.492310 4.038469 3.539531 2.183333 13 H 3.215789 3.800906 3.380736 2.169507 1.113208 14 H 3.729662 3.370403 2.156192 1.110056 2.155775 15 H 3.308759 2.155764 1.110060 2.156167 3.370877 16 H 2.123112 1.113208 2.169531 3.380421 3.800775 6 7 8 9 10 6 C 0.000000 7 H 2.114327 0.000000 8 H 3.216206 2.492222 0.000000 9 H 3.729260 4.186895 2.241519 0.000000 10 H 3.308302 4.795821 3.840455 2.222463 0.000000 11 H 2.123139 4.119253 4.373888 3.839450 2.241529 12 H 1.090343 2.459313 4.119238 4.795236 4.187199 13 H 2.123095 4.118900 4.716562 4.225436 2.852555 14 H 3.308420 4.795765 4.225630 2.835977 1.761218 15 H 3.730177 4.187805 2.852075 1.761215 2.835456 16 H 3.215759 2.492705 1.767048 2.852916 4.225511 11 12 13 14 15 11 H 0.000000 12 H 2.492322 0.000000 13 H 1.767051 2.492619 0.000000 14 H 2.852420 4.187495 2.241561 0.000000 15 H 4.225700 4.796361 3.839943 2.222492 0.000000 16 H 4.716347 4.118913 4.371963 3.838944 2.241596 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 0.667149 1.330572 -0.000098 2 6 0 1.510435 0.099425 0.000357 3 6 0 0.768720 -1.244760 -0.000357 4 6 0 -0.768690 -1.244781 0.000054 5 6 0 -1.510440 0.099396 0.000205 6 6 0 -0.667179 1.330557 -0.000217 7 1 0 1.229632 2.264627 -0.000307 8 1 0 2.187074 0.139570 -0.882695 9 1 0 1.111031 -1.826782 -0.881441 10 1 0 -1.111431 -1.827395 -0.880469 11 1 0 -2.186814 0.139328 -0.883054 12 1 0 -1.229682 2.264602 -0.000572 13 1 0 -2.186112 0.139531 0.883997 14 1 0 -1.111006 -1.827379 0.880749 15 1 0 1.111486 -1.827953 0.879773 16 1 0 2.185851 0.139398 0.884353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941509 4.4648937 2.3991608 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 145.3649249891 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279196517320E-02 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 -0.001003280 0.001556542 0.000001523 2 6 0.000335063 -0.001462048 -0.000002776 3 6 0.001053626 0.000126430 0.000004384 4 6 0.000630122 0.000848049 -0.000002482 5 6 -0.001091984 0.001021129 -0.000000733 6 6 0.000844953 -0.001647847 0.000000084 7 1 0.000254056 -0.000232050 0.000001797 8 1 -0.000163312 0.000538351 -0.000265245 9 1 -0.000465484 -0.000000524 -0.000162475 10 1 -0.000230050 -0.000399449 -0.000163763 11 1 0.000384239 -0.000413210 -0.000262738 12 1 -0.000073744 0.000336064 -0.000000079 13 1 0.000384890 -0.000411909 0.000263755 14 1 -0.000232276 -0.000401260 0.000162350 15 1 -0.000460662 -0.000000787 0.000164375 16 1 -0.000166156 0.000542519 0.000262022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647847 RMS 0.000583417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196439 RMS 0.000223319 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.23D-04 DEPred=-1.97D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.4270D+00 7.3238D-02 Trust test= 1.13D+00 RLast= 2.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.03834 0.03932 0.04573 0.04985 0.06036 Eigenvalues --- 0.06097 0.06490 0.06764 0.09572 0.10156 Eigenvalues --- 0.10168 0.10549 0.10682 0.11317 0.12819 Eigenvalues --- 0.13355 0.14716 0.16000 0.21782 0.21990 Eigenvalues --- 0.21998 0.33321 0.33726 0.34397 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42750 0.44381 0.46421 0.46465 Eigenvalues --- 0.52700 0.72631 RFO step: Lambda=-1.76191032D-05 EMin= 2.15273106D-02 Quartic linear search produced a step of 0.10056. Iteration 1 RMS(Cart)= 0.00113885 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81997 0.00017 -0.00019 0.00087 0.00068 2.82065 R2 2.52152 -0.00120 -0.00211 -0.00030 -0.00241 2.51910 R3 2.06045 0.00008 -0.00020 0.00065 0.00045 2.06090 R4 2.90119 0.00015 -0.00004 0.00103 0.00099 2.90218 R5 2.10366 -0.00055 -0.00030 -0.00158 -0.00188 2.10178 R6 2.10366 -0.00055 -0.00030 -0.00159 -0.00188 2.10178 R7 2.90528 -0.00004 -0.00017 0.00069 0.00052 2.90580 R8 2.09771 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R9 2.09771 -0.00041 -0.00019 -0.00117 -0.00136 2.09635 R10 2.90121 0.00015 -0.00005 0.00102 0.00098 2.90219 R11 2.09771 -0.00041 -0.00019 -0.00117 -0.00136 2.09635 R12 2.09770 -0.00041 -0.00019 -0.00117 -0.00136 2.09634 R13 2.81997 0.00017 -0.00019 0.00087 0.00068 2.82065 R14 2.10365 -0.00055 -0.00030 -0.00158 -0.00188 2.10177 R15 2.10366 -0.00055 -0.00030 -0.00158 -0.00188 2.10178 R16 2.06045 0.00008 -0.00020 0.00065 0.00045 2.06090 A1 2.17135 0.00013 0.00015 0.00040 0.00055 2.17190 A2 1.99900 -0.00041 0.00003 -0.00331 -0.00328 1.99572 A3 2.11284 0.00028 -0.00018 0.00291 0.00273 2.11557 A4 2.03681 -0.00003 0.00013 -0.00057 -0.00044 2.03637 A5 1.88966 0.00005 -0.00004 0.00035 0.00031 1.88998 A6 1.88966 0.00005 -0.00004 0.00036 0.00032 1.88998 A7 1.90166 -0.00011 -0.00011 -0.00127 -0.00138 1.90029 A8 1.90174 -0.00011 -0.00011 -0.00127 -0.00138 1.90036 A9 1.83365 0.00018 0.00018 0.00280 0.00297 1.83662 A10 2.07503 -0.00010 -0.00028 0.00017 -0.00011 2.07492 A11 1.88647 0.00000 0.00007 -0.00060 -0.00053 1.88594 A12 1.88645 0.00000 0.00007 -0.00061 -0.00054 1.88591 A13 1.88449 0.00000 0.00001 -0.00054 -0.00053 1.88396 A14 1.88448 0.00000 0.00001 -0.00055 -0.00054 1.88393 A15 1.83241 0.00013 0.00017 0.00249 0.00266 1.83507 A16 2.07503 -0.00010 -0.00028 0.00017 -0.00011 2.07492 A17 1.88447 0.00000 0.00001 -0.00055 -0.00054 1.88393 A18 1.88451 0.00000 0.00001 -0.00055 -0.00054 1.88397 A19 1.88644 0.00000 0.00007 -0.00060 -0.00053 1.88591 A20 1.88646 0.00000 0.00007 -0.00060 -0.00053 1.88593 A21 1.83242 0.00013 0.00017 0.00249 0.00266 1.83508 A22 2.03681 -0.00003 0.00013 -0.00057 -0.00044 2.03637 A23 1.90169 -0.00011 -0.00011 -0.00126 -0.00137 1.90032 A24 1.90169 -0.00011 -0.00011 -0.00126 -0.00137 1.90032 A25 1.88970 0.00005 -0.00004 0.00035 0.00031 1.89001 A26 1.88964 0.00005 -0.00004 0.00036 0.00032 1.88995 A27 1.83366 0.00018 0.00018 0.00279 0.00297 1.83663 A28 2.17135 0.00013 0.00015 0.00040 0.00055 2.17190 A29 2.11284 0.00028 -0.00018 0.00291 0.00273 2.11556 A30 1.99900 -0.00041 0.00003 -0.00331 -0.00328 1.99572 D1 0.00078 0.00000 0.00000 0.00006 0.00007 0.00084 D2 2.15272 -0.00013 -0.00008 -0.00175 -0.00183 2.15089 D3 -2.15127 0.00013 0.00009 0.00188 0.00196 -2.14931 D4 -3.14085 0.00000 0.00000 0.00005 0.00005 -3.14079 D5 -0.98890 -0.00013 -0.00008 -0.00176 -0.00184 -0.99074 D6 0.99029 0.00013 0.00009 0.00186 0.00195 0.99224 D7 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D9 -3.14147 0.00000 0.00000 0.00001 0.00000 -3.14146 D10 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D11 -0.00114 0.00000 0.00000 -0.00009 -0.00009 -0.00123 D12 2.15319 -0.00008 -0.00014 -0.00122 -0.00136 2.15183 D13 -2.15543 0.00007 0.00013 0.00108 0.00121 -2.15423 D14 -2.14689 0.00005 0.00004 0.00090 0.00094 -2.14595 D15 0.00744 -0.00003 -0.00009 -0.00024 -0.00033 0.00711 D16 1.98200 0.00012 0.00018 0.00206 0.00224 1.98424 D17 2.14467 -0.00005 -0.00005 -0.00107 -0.00112 2.14355 D18 -1.98419 -0.00012 -0.00018 -0.00220 -0.00239 -1.98657 D19 -0.00963 0.00003 0.00008 0.00010 0.00018 -0.00945 D20 0.00072 0.00000 0.00000 0.00006 0.00006 0.00078 D21 2.15596 -0.00008 -0.00010 -0.00111 -0.00121 2.15474 D22 -2.15459 0.00008 0.00010 0.00123 0.00134 -2.15326 D23 -2.15459 0.00008 0.00010 0.00122 0.00133 -2.15326 D24 0.00066 0.00000 0.00000 0.00005 0.00005 0.00071 D25 1.97329 0.00015 0.00021 0.00240 0.00261 1.97590 D26 2.15598 -0.00008 -0.00010 -0.00113 -0.00123 2.15475 D27 -1.97196 -0.00015 -0.00020 -0.00230 -0.00251 -1.97447 D28 0.00068 0.00000 0.00000 0.00004 0.00004 0.00072 D29 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D30 2.14593 -0.00005 -0.00005 -0.00099 -0.00104 2.14489 D31 -2.14563 0.00005 0.00005 0.00098 0.00102 -2.14461 D32 -2.15416 0.00007 0.00013 0.00115 0.00128 -2.15288 D33 -0.00834 0.00003 0.00009 0.00016 0.00024 -0.00810 D34 1.98329 0.00012 0.00018 0.00212 0.00230 1.98559 D35 2.15446 -0.00007 -0.00013 -0.00116 -0.00129 2.15317 D36 -1.98290 -0.00012 -0.00018 -0.00214 -0.00232 -1.98523 D37 0.00872 -0.00003 -0.00009 -0.00018 -0.00026 0.00846 D38 -0.00055 0.00000 0.00000 -0.00003 -0.00002 -0.00058 D39 3.14111 0.00000 0.00000 -0.00001 -0.00002 3.14110 D40 -2.15256 0.00013 0.00008 0.00178 0.00187 -2.15069 D41 0.98911 0.00013 0.00008 0.00180 0.00188 0.99098 D42 2.15141 -0.00013 -0.00008 -0.00183 -0.00191 2.14950 D43 -0.99011 -0.00013 -0.00009 -0.00182 -0.00190 -0.99201 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.004472 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-1.092347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004339 0.286173 0.000001 2 6 0 0.483799 0.170556 -0.000043 3 6 0 1.277486 1.485333 0.000149 4 6 0 0.508695 2.817033 -0.001282 5 6 0 -1.026785 2.787181 -0.001813 6 6 0 -1.670823 1.440654 -0.000734 7 1 0 -1.529549 -0.669611 0.000655 8 1 0 0.786991 -0.432955 0.883624 9 1 0 1.950813 1.480372 0.881760 10 1 0 0.840853 3.404314 0.879289 11 1 0 -1.398044 3.352360 0.881220 12 1 0 -2.761161 1.463780 -0.000662 13 1 0 -1.397408 3.350576 -0.886258 14 1 0 0.841510 3.402847 -0.882577 15 1 0 1.952581 1.479535 -0.880104 16 1 0 0.786949 -0.432764 -0.883853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492623 0.000000 3 C 2.577734 1.535766 0.000000 4 C 2.948649 2.646595 1.537683 0.000000 5 C 2.501110 3.021356 2.646597 1.535770 0.000000 6 C 1.333052 2.501110 2.948648 2.577736 1.492622 7 H 1.090582 2.181617 3.538818 4.038705 3.493164 8 H 2.122922 1.112213 2.168165 3.379782 3.800402 9 H 3.307043 2.155301 1.109338 2.155488 3.369650 10 H 3.728362 3.370149 2.155464 1.109339 2.155287 11 H 3.214507 3.800242 3.379429 2.168188 1.112209 12 H 2.114989 3.493164 4.038705 3.538821 2.181617 13 H 3.214114 3.799585 3.379336 2.168198 1.112214 14 H 3.728239 3.369649 2.155491 1.109335 2.155299 15 H 3.307881 2.155285 1.109339 2.155466 3.370156 16 H 2.122918 1.112212 2.168221 3.378985 3.799430 6 7 8 9 10 6 C 0.000000 7 H 2.114990 0.000000 8 H 3.214553 2.490381 0.000000 9 H 3.727817 4.184698 2.239487 0.000000 10 H 3.307403 4.794546 3.837649 2.221164 0.000000 11 H 2.122939 4.119337 4.370696 3.836559 2.239500 12 H 1.090583 2.463377 4.119338 4.793917 4.185031 13 H 2.122902 4.118979 4.713723 4.223048 2.851290 14 H 3.307517 4.794470 4.223247 2.835375 1.761868 15 H 3.728788 4.185666 2.850781 1.761865 2.834816 16 H 3.214069 2.490907 1.767478 2.851676 4.223120 11 12 13 14 15 11 H 0.000000 12 H 2.490489 0.000000 13 H 1.767480 2.490804 0.000000 14 H 2.851164 4.185330 2.239531 0.000000 15 H 4.223319 4.795104 3.837090 2.221174 0.000000 16 H 4.713474 4.118979 4.368648 3.835999 2.239553 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 0.666517 1.330655 -0.000109 2 6 0 1.510677 0.099672 0.000384 3 6 0 0.768850 -1.245047 -0.000385 4 6 0 -0.768833 -1.245059 0.000060 5 6 0 -1.510680 0.099654 0.000216 6 6 0 -0.666535 1.330646 -0.000229 7 1 0 1.231674 2.263375 -0.000331 8 1 0 2.185496 0.138902 -0.882848 9 1 0 1.110357 -1.825629 -0.881821 10 1 0 -1.110807 -1.826279 -0.880775 11 1 0 -2.185201 0.138672 -0.883247 12 1 0 -1.231703 2.263360 -0.000593 13 1 0 -2.184472 0.138880 0.884232 14 1 0 -1.110338 -1.826247 0.881092 15 1 0 1.110836 -1.826874 0.880044 16 1 0 2.184176 0.138710 0.884629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942014 4.4656252 2.3994732 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 145.3810096381 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277841594522E-02 A.U. after 8 cycles NFock= 7 Conv=0.99D-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 -0.000111051 0.000000463 0.000001607 2 6 0.000205101 -0.000535176 -0.000001910 3 6 0.000432178 0.000125238 0.000003147 4 6 0.000322045 0.000310837 -0.000002229 5 6 -0.000358206 0.000445100 0.000000599 6 6 -0.000055738 -0.000096886 -0.000001863 7 1 0.000039375 -0.000053592 0.000001936 8 1 -0.000075614 0.000150682 -0.000000909 9 1 -0.000158389 -0.000007173 0.000006560 10 1 -0.000082641 -0.000129603 0.000004067 11 1 0.000092739 -0.000143168 0.000001324 12 1 -0.000026632 0.000060939 0.000000614 13 1 0.000093356 -0.000143152 -0.000000826 14 1 -0.000084948 -0.000131234 -0.000006044 15 1 -0.000152248 -0.000007897 -0.000003285 16 1 -0.000079326 0.000154621 -0.000002787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535176 RMS 0.000164880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192320 RMS 0.000059164 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.35D-05 DEPred=-1.09D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1479D-02 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.03839 0.03936 0.04579 0.04717 0.04993 Eigenvalues --- 0.06040 0.06350 0.06770 0.09564 0.10162 Eigenvalues --- 0.10175 0.10537 0.10671 0.11308 0.12813 Eigenvalues --- 0.13350 0.14399 0.16000 0.21805 0.21995 Eigenvalues --- 0.22000 0.32150 0.33726 0.34054 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42755 0.44345 0.46462 0.46469 Eigenvalues --- 0.52654 0.76788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.80497854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34274 -0.34274 Iteration 1 RMS(Cart)= 0.00052501 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82065 0.00014 0.00023 0.00024 0.00047 2.82112 R2 2.51910 0.00013 -0.00083 0.00065 -0.00018 2.51893 R3 2.06090 0.00003 0.00016 0.00000 0.00015 2.06106 R4 2.90218 0.00019 0.00034 0.00041 0.00075 2.90292 R5 2.10178 -0.00010 -0.00064 -0.00001 -0.00065 2.10113 R6 2.10178 -0.00010 -0.00065 -0.00001 -0.00065 2.10112 R7 2.90580 0.00007 0.00018 0.00016 0.00033 2.90613 R8 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R9 2.09635 -0.00009 -0.00047 -0.00005 -0.00051 2.09583 R10 2.90219 0.00019 0.00033 0.00041 0.00074 2.90292 R11 2.09635 -0.00009 -0.00047 -0.00005 -0.00051 2.09583 R12 2.09634 -0.00009 -0.00047 -0.00005 -0.00051 2.09583 R13 2.82065 0.00014 0.00023 0.00024 0.00047 2.82112 R14 2.10177 -0.00010 -0.00064 0.00000 -0.00065 2.10112 R15 2.10178 -0.00010 -0.00064 -0.00001 -0.00065 2.10113 R16 2.06090 0.00003 0.00016 0.00000 0.00015 2.06106 A1 2.17190 0.00001 0.00019 0.00002 0.00021 2.17210 A2 1.99572 -0.00007 -0.00112 0.00005 -0.00107 1.99465 A3 2.11557 0.00006 0.00093 -0.00007 0.00086 2.11643 A4 2.03637 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A5 1.88998 -0.00001 0.00011 -0.00032 -0.00022 1.88976 A6 1.88998 -0.00001 0.00011 -0.00033 -0.00022 1.88976 A7 1.90029 -0.00002 -0.00047 -0.00003 -0.00050 1.89979 A8 1.90036 -0.00002 -0.00047 -0.00002 -0.00050 1.89987 A9 1.83662 0.00008 0.00102 0.00093 0.00195 1.83857 A10 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A11 1.88594 -0.00002 -0.00018 -0.00025 -0.00043 1.88551 A12 1.88591 -0.00002 -0.00018 -0.00025 -0.00044 1.88548 A13 1.88396 -0.00001 -0.00018 -0.00014 -0.00033 1.88364 A14 1.88393 -0.00001 -0.00019 -0.00015 -0.00033 1.88360 A15 1.83507 0.00007 0.00091 0.00081 0.00172 1.83680 A16 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A17 1.88393 -0.00001 -0.00018 -0.00015 -0.00033 1.88360 A18 1.88397 -0.00001 -0.00019 -0.00014 -0.00033 1.88364 A19 1.88591 -0.00002 -0.00018 -0.00025 -0.00043 1.88548 A20 1.88593 -0.00002 -0.00018 -0.00025 -0.00043 1.88550 A21 1.83508 0.00007 0.00091 0.00081 0.00172 1.83680 A22 2.03637 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A23 1.90032 -0.00002 -0.00047 -0.00003 -0.00050 1.89982 A24 1.90032 -0.00002 -0.00047 -0.00002 -0.00049 1.89983 A25 1.89001 -0.00001 0.00011 -0.00032 -0.00022 1.88979 A26 1.88995 -0.00001 0.00011 -0.00033 -0.00022 1.88973 A27 1.83663 0.00008 0.00102 0.00093 0.00195 1.83857 A28 2.17190 0.00001 0.00019 0.00002 0.00021 2.17210 A29 2.11556 0.00006 0.00094 -0.00007 0.00086 2.11643 A30 1.99572 -0.00007 -0.00112 0.00005 -0.00107 1.99465 D1 0.00084 0.00000 0.00002 0.00005 0.00008 0.00092 D2 2.15089 -0.00004 -0.00063 -0.00033 -0.00095 2.14994 D3 -2.14931 0.00005 0.00067 0.00043 0.00110 -2.14820 D4 -3.14079 0.00000 0.00002 0.00006 0.00008 -3.14072 D5 -0.99074 -0.00004 -0.00063 -0.00032 -0.00095 -0.99170 D6 0.99224 0.00005 0.00067 0.00043 0.00110 0.99335 D7 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00008 D8 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D9 -3.14146 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -0.00123 0.00000 -0.00003 -0.00008 -0.00011 -0.00134 D12 2.15183 -0.00003 -0.00047 -0.00043 -0.00089 2.15094 D13 -2.15423 0.00003 0.00041 0.00027 0.00068 -2.15354 D14 -2.14595 0.00004 0.00032 0.00045 0.00078 -2.14517 D15 0.00711 0.00001 -0.00011 0.00011 0.00000 0.00711 D16 1.98424 0.00007 0.00077 0.00081 0.00157 1.98581 D17 2.14355 -0.00004 -0.00038 -0.00062 -0.00100 2.14255 D18 -1.98657 -0.00007 -0.00082 -0.00096 -0.00178 -1.98835 D19 -0.00945 -0.00001 0.00006 -0.00026 -0.00020 -0.00965 D20 0.00078 0.00000 0.00002 0.00006 0.00008 0.00086 D21 2.15474 -0.00003 -0.00042 -0.00034 -0.00076 2.15399 D22 -2.15326 0.00004 0.00046 0.00046 0.00091 -2.15234 D23 -2.15326 0.00004 0.00046 0.00046 0.00091 -2.15235 D24 0.00071 0.00000 0.00002 0.00005 0.00007 0.00078 D25 1.97590 0.00007 0.00089 0.00085 0.00174 1.97764 D26 2.15475 -0.00003 -0.00042 -0.00034 -0.00076 2.15399 D27 -1.97447 -0.00007 -0.00086 -0.00074 -0.00160 -1.97607 D28 0.00072 0.00000 0.00002 0.00005 0.00007 0.00079 D29 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D30 2.14489 -0.00004 -0.00036 -0.00055 -0.00090 2.14399 D31 -2.14461 0.00004 0.00035 0.00052 0.00087 -2.14373 D32 -2.15288 0.00003 0.00044 0.00034 0.00078 -2.15210 D33 -0.00810 -0.00001 0.00008 -0.00019 -0.00011 -0.00821 D34 1.98559 0.00007 0.00079 0.00088 0.00166 1.98725 D35 2.15317 -0.00003 -0.00044 -0.00036 -0.00080 2.15238 D36 -1.98523 -0.00007 -0.00080 -0.00089 -0.00169 -1.98691 D37 0.00846 0.00001 -0.00009 0.00018 0.00009 0.00855 D38 -0.00058 0.00000 -0.00001 -0.00002 -0.00003 -0.00060 D39 3.14110 0.00000 -0.00001 -0.00002 -0.00003 3.14107 D40 -2.15069 0.00004 0.00064 0.00036 0.00100 -2.14969 D41 0.99098 0.00004 0.00064 0.00035 0.00100 0.99198 D42 2.14950 -0.00004 -0.00066 -0.00040 -0.00105 2.14845 D43 -0.99201 -0.00004 -0.00065 -0.00040 -0.00105 -0.99306 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.592618D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3331 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5358 -DE/DX = 0.0002 ! ! R5 R(2,8) 1.1122 -DE/DX = -0.0001 ! ! R6 R(2,16) 1.1122 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5377 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.1093 -DE/DX = -0.0001 ! ! R9 R(3,15) 1.1093 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.5358 -DE/DX = 0.0002 ! ! R11 R(4,10) 1.1093 -DE/DX = -0.0001 ! ! R12 R(4,14) 1.1093 -DE/DX = -0.0001 ! ! R13 R(5,6) 1.4926 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.1122 -DE/DX = -0.0001 ! ! R15 R(5,13) 1.1122 -DE/DX = -0.0001 ! ! R16 R(6,12) 1.0906 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.4404 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.3466 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 121.213 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 116.6755 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.2878 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2876 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.8783 -DE/DX = 0.0 ! ! A8 A(3,2,16) 108.8827 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.2307 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 118.8842 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.0562 -DE/DX = 0.0 ! ! A12 A(2,3,15) 108.055 -DE/DX = 0.0 ! ! A13 A(4,3,9) 107.9432 -DE/DX = 0.0 ! ! A14 A(4,3,15) 107.9415 -DE/DX = 0.0 ! ! A15 A(9,3,15) 105.1418 -DE/DX = 0.0001 ! ! A16 A(3,4,5) 118.8841 -DE/DX = 0.0 ! ! A17 A(3,4,10) 107.9413 -DE/DX = 0.0 ! ! A18 A(3,4,14) 107.9436 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0548 -DE/DX = 0.0 ! ! A20 A(5,4,14) 108.056 -DE/DX = 0.0 ! ! A21 A(10,4,14) 105.1422 -DE/DX = 0.0001 ! ! A22 A(4,5,6) 116.6754 -DE/DX = 0.0 ! ! A23 A(4,5,11) 108.8801 -DE/DX = 0.0 ! ! A24 A(4,5,13) 108.8805 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.2894 -DE/DX = 0.0 ! ! A26 A(6,5,13) 108.2862 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.231 -DE/DX = 0.0001 ! ! A28 A(1,6,5) 124.4405 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.2129 -DE/DX = 0.0001 ! ! A30 A(5,6,12) 114.3466 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0483 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.2372 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -123.1462 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -179.9541 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -56.7653 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 56.8514 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0049 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9999 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9925 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0704 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 123.2909 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -123.4282 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.9539 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.4074 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 113.6883 -DE/DX = 0.0001 ! ! D17 D(16,2,3,4) 122.8165 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -113.8223 -DE/DX = -0.0001 ! ! D19 D(16,2,3,15) -0.5413 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0444 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 123.4577 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -123.3724 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -123.3726 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0408 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 113.2106 -DE/DX = 0.0001 ! ! D26 D(15,3,4,5) 123.4582 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -113.1285 -DE/DX = -0.0001 ! ! D28 D(15,3,4,14) 0.0413 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0063 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 122.8934 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -122.8768 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -123.351 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -0.464 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 113.7658 -DE/DX = 0.0001 ! ! D35 D(14,4,5,6) 123.3678 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -113.7452 -DE/DX = -0.0001 ! ! D37 D(14,4,5,13) 0.4846 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -0.0331 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 179.9716 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -123.2255 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 56.7792 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 123.1573 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -56.838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004339 0.286173 0.000001 2 6 0 0.483799 0.170556 -0.000043 3 6 0 1.277486 1.485333 0.000149 4 6 0 0.508695 2.817033 -0.001282 5 6 0 -1.026785 2.787181 -0.001813 6 6 0 -1.670823 1.440654 -0.000734 7 1 0 -1.529549 -0.669611 0.000655 8 1 0 0.786991 -0.432955 0.883624 9 1 0 1.950813 1.480372 0.881760 10 1 0 0.840853 3.404314 0.879289 11 1 0 -1.398044 3.352360 0.881220 12 1 0 -2.761161 1.463780 -0.000662 13 1 0 -1.397408 3.350576 -0.886258 14 1 0 0.841510 3.402847 -0.882577 15 1 0 1.952581 1.479535 -0.880104 16 1 0 0.786949 -0.432764 -0.883853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492623 0.000000 3 C 2.577734 1.535766 0.000000 4 C 2.948649 2.646595 1.537683 0.000000 5 C 2.501110 3.021356 2.646597 1.535770 0.000000 6 C 1.333052 2.501110 2.948648 2.577736 1.492622 7 H 1.090582 2.181617 3.538818 4.038705 3.493164 8 H 2.122922 1.112213 2.168165 3.379782 3.800402 9 H 3.307043 2.155301 1.109338 2.155488 3.369650 10 H 3.728362 3.370149 2.155464 1.109339 2.155287 11 H 3.214507 3.800242 3.379429 2.168188 1.112209 12 H 2.114989 3.493164 4.038705 3.538821 2.181617 13 H 3.214114 3.799585 3.379336 2.168198 1.112214 14 H 3.728239 3.369649 2.155491 1.109335 2.155299 15 H 3.307881 2.155285 1.109339 2.155466 3.370156 16 H 2.122918 1.112212 2.168221 3.378985 3.799430 6 7 8 9 10 6 C 0.000000 7 H 2.114990 0.000000 8 H 3.214553 2.490381 0.000000 9 H 3.727817 4.184698 2.239487 0.000000 10 H 3.307403 4.794546 3.837649 2.221164 0.000000 11 H 2.122939 4.119337 4.370696 3.836559 2.239500 12 H 1.090583 2.463377 4.119338 4.793917 4.185031 13 H 2.122902 4.118979 4.713723 4.223048 2.851290 14 H 3.307517 4.794470 4.223247 2.835375 1.761868 15 H 3.728788 4.185666 2.850781 1.761865 2.834816 16 H 3.214069 2.490907 1.767478 2.851676 4.223120 11 12 13 14 15 11 H 0.000000 12 H 2.490489 0.000000 13 H 1.767480 2.490804 0.000000 14 H 2.851164 4.185330 2.239531 0.000000 15 H 4.223319 4.795104 3.837090 2.221174 0.000000 16 H 4.713474 4.118979 4.368648 3.835999 2.239553 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 0.666517 1.330655 -0.000109 2 6 0 1.510677 0.099672 0.000384 3 6 0 0.768850 -1.245047 -0.000385 4 6 0 -0.768833 -1.245059 0.000060 5 6 0 -1.510680 0.099654 0.000216 6 6 0 -0.666535 1.330646 -0.000229 7 1 0 1.231674 2.263375 -0.000331 8 1 0 2.185496 0.138902 -0.882848 9 1 0 1.110357 -1.825629 -0.881821 10 1 0 -1.110807 -1.826279 -0.880775 11 1 0 -2.185201 0.138672 -0.883247 12 1 0 -1.231703 2.263360 -0.000593 13 1 0 -2.184472 0.138880 0.884232 14 1 0 -1.110338 -1.826247 0.881092 15 1 0 1.110836 -1.826874 0.880044 16 1 0 2.184176 0.138710 0.884629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942014 4.4656252 2.3994732 ********************************************************************** 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46811 -0.41905 -0.40552 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05769 0.14968 0.15525 0.17291 0.17307 Alpha virt. eigenvalues -- 0.18924 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251548 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241368 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251548 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154541 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 0.868299 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877098 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868299 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 0.865017 0.000000 0.000000 0.000000 14 H 0.000000 0.877100 0.000000 0.000000 15 H 0.000000 0.000000 0.877105 0.000000 16 H 0.000000 0.000000 0.000000 0.865015 Mulliken charges: 1 1 C -0.154540 2 C -0.251548 3 C -0.241368 4 C -0.241368 5 C -0.251548 6 C -0.154541 7 H 0.131701 8 H 0.134968 9 H 0.122907 10 H 0.122902 11 H 0.134970 12 H 0.131701 13 H 0.134983 14 H 0.122900 15 H 0.122895 16 H 0.134985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022839 2 C 0.018406 3 C 0.004433 4 C 0.004433 5 C 0.018406 6 C -0.022839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= 0.0003 Tot= 0.4606 N-N= 1.453810096381D+02 E-N=-2.488576108486D+02 KE=-2.114058973413D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H10|CEJ15|19-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.0043394874,0.2861728808,0.0000008374|C,0.483799184 6,0.1705557921,-0.0000432922|C,1.2774862161,1.4853329515,0.0001490359| C,0.5086953411,2.8170334082,-0.0012820347|C,-1.0267846663,2.7871810843 ,-0.0018127305|C,-1.6708233447,1.4406544238,-0.0007338466|H,-1.5295494 917,-0.6696114446,0.0006553733|H,0.7869908497,-0.4329545598,0.88362401 76|H,1.9508129739,1.4803719751,0.8817597722|H,0.8408525687,3.404313905 9,0.8792894847|H,-1.3980443232,3.352359556,0.8812204737|H,-2.761160761 6,1.463780174,-0.0006617936|H,-1.3974081022,3.3505763916,-0.8862581651 |H,0.841509522,3.4028473537,-0.8825774336|H,1.9525808189,1.4795352561, -0.880104295|H,0.786948922,-0.4327638687,-0.8838534834||Version=EM64W- G09RevD.01|State=1-A|HF=0.0027784|RMSD=9.926e-009|RMSF=1.649e-004|Dipo le=0.1569478,0.0906036,-0.0001499|PG=C01 [X(C6H10)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 22:14:09 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0043394874,0.2861728808,0.0000008374 C,0,0.4837991846,0.1705557921,-0.0000432922 C,0,1.2774862161,1.4853329515,0.0001490359 C,0,0.5086953411,2.8170334082,-0.0012820347 C,0,-1.0267846663,2.7871810843,-0.0018127305 C,0,-1.6708233447,1.4406544238,-0.0007338466 H,0,-1.5295494917,-0.6696114446,0.0006553733 H,0,0.7869908497,-0.4329545598,0.8836240176 H,0,1.9508129739,1.4803719751,0.8817597722 H,0,0.8408525687,3.4043139059,0.8792894847 H,0,-1.3980443232,3.352359556,0.8812204737 H,0,-2.7611607616,1.463780174,-0.0006617936 H,0,-1.3974081022,3.3505763916,-0.8862581651 H,0,0.841509522,3.4028473537,-0.8825774336 H,0,1.9525808189,1.4795352561,-0.880104295 H,0,0.786948922,-0.4327638687,-0.8838534834 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3331 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5358 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1122 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1122 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5377 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1093 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1093 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5358 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1093 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1093 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4926 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1122 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1122 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.3466 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.6755 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.2878 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2876 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 108.8783 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 108.8827 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 105.2307 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8842 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.0562 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 108.055 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 107.9432 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 107.9415 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 105.1418 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.8841 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.9413 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 107.9436 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0548 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 108.056 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 105.1422 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 116.6754 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 108.8801 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 108.8805 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 108.2894 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 108.2862 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.231 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 124.4405 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.2129 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.3466 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0483 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.2372 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -123.1462 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9541 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -56.7653 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 56.8514 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0049 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9925 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0704 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 123.2909 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -123.4282 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.9539 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.4074 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 113.6883 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 122.8165 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -113.8223 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -0.5413 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0444 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 123.4577 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -123.3724 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -123.3726 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0408 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 113.2106 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) 123.4582 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -113.1285 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0413 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0063 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 122.8934 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -122.8768 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -123.351 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -0.464 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 113.7658 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 123.3678 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -113.7452 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) 0.4846 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -0.0331 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 179.9716 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -123.2255 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 56.7792 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 123.1573 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -56.838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004339 0.286173 0.000001 2 6 0 0.483799 0.170556 -0.000043 3 6 0 1.277486 1.485333 0.000149 4 6 0 0.508695 2.817033 -0.001282 5 6 0 -1.026785 2.787181 -0.001813 6 6 0 -1.670823 1.440654 -0.000734 7 1 0 -1.529549 -0.669611 0.000655 8 1 0 0.786991 -0.432955 0.883624 9 1 0 1.950813 1.480372 0.881760 10 1 0 0.840853 3.404314 0.879289 11 1 0 -1.398044 3.352360 0.881220 12 1 0 -2.761161 1.463780 -0.000662 13 1 0 -1.397408 3.350576 -0.886258 14 1 0 0.841510 3.402847 -0.882577 15 1 0 1.952581 1.479535 -0.880104 16 1 0 0.786949 -0.432764 -0.883853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492623 0.000000 3 C 2.577734 1.535766 0.000000 4 C 2.948649 2.646595 1.537683 0.000000 5 C 2.501110 3.021356 2.646597 1.535770 0.000000 6 C 1.333052 2.501110 2.948648 2.577736 1.492622 7 H 1.090582 2.181617 3.538818 4.038705 3.493164 8 H 2.122922 1.112213 2.168165 3.379782 3.800402 9 H 3.307043 2.155301 1.109338 2.155488 3.369650 10 H 3.728362 3.370149 2.155464 1.109339 2.155287 11 H 3.214507 3.800242 3.379429 2.168188 1.112209 12 H 2.114989 3.493164 4.038705 3.538821 2.181617 13 H 3.214114 3.799585 3.379336 2.168198 1.112214 14 H 3.728239 3.369649 2.155491 1.109335 2.155299 15 H 3.307881 2.155285 1.109339 2.155466 3.370156 16 H 2.122918 1.112212 2.168221 3.378985 3.799430 6 7 8 9 10 6 C 0.000000 7 H 2.114990 0.000000 8 H 3.214553 2.490381 0.000000 9 H 3.727817 4.184698 2.239487 0.000000 10 H 3.307403 4.794546 3.837649 2.221164 0.000000 11 H 2.122939 4.119337 4.370696 3.836559 2.239500 12 H 1.090583 2.463377 4.119338 4.793917 4.185031 13 H 2.122902 4.118979 4.713723 4.223048 2.851290 14 H 3.307517 4.794470 4.223247 2.835375 1.761868 15 H 3.728788 4.185666 2.850781 1.761865 2.834816 16 H 3.214069 2.490907 1.767478 2.851676 4.223120 11 12 13 14 15 11 H 0.000000 12 H 2.490489 0.000000 13 H 1.767480 2.490804 0.000000 14 H 2.851164 4.185330 2.239531 0.000000 15 H 4.223319 4.795104 3.837090 2.221174 0.000000 16 H 4.713474 4.118979 4.368648 3.835999 2.239553 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 0.666517 1.330655 -0.000109 2 6 0 1.510677 0.099672 0.000384 3 6 0 0.768850 -1.245047 -0.000385 4 6 0 -0.768833 -1.245059 0.000060 5 6 0 -1.510680 0.099654 0.000216 6 6 0 -0.666535 1.330646 -0.000229 7 1 0 1.231674 2.263375 -0.000331 8 1 0 2.185496 0.138902 -0.882848 9 1 0 1.110357 -1.825629 -0.881821 10 1 0 -1.110807 -1.826279 -0.880775 11 1 0 -2.185201 0.138672 -0.883247 12 1 0 -1.231703 2.263360 -0.000593 13 1 0 -2.184472 0.138880 0.884232 14 1 0 -1.110338 -1.826247 0.881092 15 1 0 1.110836 -1.826874 0.880044 16 1 0 2.184176 0.138710 0.884629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942014 4.4656252 2.3994732 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 145.3810096381 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: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_1\Products\Product_1_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277841594468E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0001 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=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46811 -0.41905 -0.40552 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05769 0.14968 0.15525 0.17291 0.17307 Alpha virt. eigenvalues -- 0.18924 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241368 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251548 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154541 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 0.868299 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877098 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868299 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 0.865017 0.000000 0.000000 0.000000 14 H 0.000000 0.877100 0.000000 0.000000 15 H 0.000000 0.000000 0.877105 0.000000 16 H 0.000000 0.000000 0.000000 0.865015 Mulliken charges: 1 1 C -0.154540 2 C -0.251547 3 C -0.241368 4 C -0.241368 5 C -0.251548 6 C -0.154541 7 H 0.131701 8 H 0.134968 9 H 0.122907 10 H 0.122902 11 H 0.134970 12 H 0.131701 13 H 0.134983 14 H 0.122900 15 H 0.122895 16 H 0.134985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022839 2 C 0.018406 3 C 0.004433 4 C 0.004433 5 C 0.018406 6 C -0.022839 APT charges: 1 1 C -0.121432 2 C -0.295075 3 C -0.212201 4 C -0.212200 5 C -0.295075 6 C -0.121432 7 H 0.138939 8 H 0.133335 9 H 0.111544 10 H 0.111546 11 H 0.133335 12 H 0.138939 13 H 0.133339 14 H 0.111537 15 H 0.111540 16 H 0.133338 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017507 2 C -0.028401 3 C 0.010883 4 C 0.010883 5 C -0.028401 6 C 0.017507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= 0.0003 Tot= 0.4606 N-N= 1.453810096381D+02 E-N=-2.488576108379D+02 KE=-2.114058973677D+01 Exact polarizability: 60.852 0.000 39.662 0.003 -0.002 28.333 Approx polarizability: 42.698 0.000 26.119 0.002 -0.002 19.773 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 --- -195.3866 -120.2074 -6.7177 -5.8487 -5.3242 -0.0011 Low frequencies --- 0.0306 0.1136 316.2347 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4638232 1.5276231 7.6772722 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 -- -195.3866 -120.2072 316.2344 Red. masses -- 1.5277 1.6812 1.9672 Frc consts -- 0.0344 0.0143 0.1159 IR Inten -- 0.0000 0.6528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.21 2 6 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.03 3 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 4 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.03 5 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.03 6 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.21 7 1 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.47 8 1 -0.14 -0.05 -0.17 -0.24 0.01 -0.33 -0.24 0.11 -0.21 9 1 0.15 -0.22 0.34 0.01 -0.13 0.15 -0.03 0.02 -0.05 10 1 0.15 0.22 -0.34 -0.01 -0.13 0.15 -0.03 -0.02 0.05 11 1 -0.14 0.05 0.17 0.24 0.01 -0.33 -0.24 -0.11 0.21 12 1 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.47 13 1 0.14 -0.05 0.17 -0.24 -0.01 -0.32 0.24 0.11 0.21 14 1 -0.15 -0.22 -0.34 0.01 0.13 0.15 0.03 0.02 0.05 15 1 -0.15 0.22 0.34 -0.01 0.13 0.15 0.03 -0.02 -0.05 16 1 0.14 0.05 -0.17 0.24 -0.01 -0.32 0.24 -0.11 -0.21 4 5 6 A A A Frequencies -- 485.7263 505.6069 686.4304 Red. masses -- 5.2846 5.5318 1.0765 Frc consts -- 0.7346 0.8332 0.2988 IR Inten -- 0.0160 0.4541 97.7821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.23 0.00 0.19 0.20 0.00 0.00 0.00 0.01 2 6 0.32 0.01 0.00 0.05 0.15 0.00 0.00 0.00 0.04 3 6 0.04 0.20 0.00 -0.23 0.23 0.00 0.00 0.00 0.04 4 6 -0.04 0.20 0.00 -0.23 -0.23 0.00 0.00 0.00 0.04 5 6 -0.32 0.01 0.00 0.05 -0.15 0.00 0.00 0.00 0.04 6 6 -0.01 -0.23 0.00 0.19 -0.20 0.00 0.00 0.00 0.01 7 1 -0.17 -0.11 0.00 0.05 0.27 0.00 0.00 0.00 -0.31 8 1 0.32 0.03 0.01 0.06 -0.01 0.00 -0.24 -0.01 -0.17 9 1 -0.08 0.14 -0.01 -0.18 0.28 -0.02 -0.14 0.24 -0.19 10 1 0.08 0.14 -0.01 -0.18 -0.28 0.02 0.14 0.23 -0.19 11 1 -0.32 0.03 0.01 0.06 0.01 0.00 0.24 -0.01 -0.17 12 1 0.17 -0.11 0.00 0.05 -0.27 0.00 0.00 0.00 -0.31 13 1 -0.32 0.03 -0.01 0.06 0.01 0.00 -0.24 0.01 -0.17 14 1 0.08 0.14 0.01 -0.18 -0.28 -0.02 -0.14 -0.24 -0.19 15 1 -0.08 0.14 0.01 -0.18 0.28 0.02 0.14 -0.23 -0.19 16 1 0.32 0.03 -0.01 0.06 -0.01 0.00 0.24 0.01 -0.17 7 8 9 A A A Frequencies -- 762.4989 780.1028 819.7176 Red. masses -- 1.1936 1.2851 4.9398 Frc consts -- 0.4089 0.4608 1.9556 IR Inten -- 7.7806 0.0000 0.8668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.03 0.14 0.27 0.00 2 6 0.00 0.00 0.03 0.00 0.00 -0.09 -0.22 0.01 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 -0.06 0.09 -0.18 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.09 0.18 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.09 -0.22 -0.01 0.00 6 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.14 -0.27 0.00 7 1 0.00 0.00 -0.51 0.00 0.00 0.26 0.05 0.28 0.00 8 1 -0.08 0.11 -0.03 0.31 0.07 0.18 -0.25 -0.04 -0.04 9 1 0.19 -0.19 0.16 0.02 -0.24 0.13 0.11 -0.20 0.03 10 1 -0.19 -0.19 0.16 0.02 0.24 -0.13 0.11 0.20 -0.03 11 1 0.08 0.11 -0.03 0.31 -0.07 -0.18 -0.25 0.04 0.04 12 1 0.00 0.00 -0.51 0.00 0.00 -0.26 0.05 -0.28 0.00 13 1 -0.08 -0.11 -0.03 -0.31 0.07 -0.18 -0.25 0.04 -0.03 14 1 0.19 0.19 0.16 -0.02 -0.24 -0.13 0.11 0.21 0.03 15 1 -0.19 0.19 0.16 -0.02 0.24 0.13 0.11 -0.21 -0.03 16 1 0.08 -0.11 -0.03 -0.31 -0.07 0.18 -0.25 -0.04 0.03 10 11 12 A A A Frequencies -- 923.2152 947.3673 948.5513 Red. masses -- 4.7002 1.6171 1.3270 Frc consts -- 2.3603 0.8551 0.7035 IR Inten -- 2.7041 1.3891 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 2 6 0.21 0.09 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 3 6 0.19 -0.25 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 4 6 -0.19 -0.25 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 5 6 -0.21 0.09 0.00 0.00 0.00 0.13 0.00 0.00 0.02 6 6 -0.02 0.13 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 7 1 -0.06 0.18 0.00 0.00 0.00 0.39 0.00 0.00 0.62 8 1 0.19 0.19 0.02 -0.29 -0.03 -0.14 0.02 -0.15 -0.01 9 1 0.21 -0.17 0.01 0.24 -0.01 0.06 -0.03 0.15 -0.07 10 1 -0.21 -0.17 0.01 -0.23 -0.01 0.06 -0.03 -0.15 0.07 11 1 -0.19 0.19 0.02 0.29 -0.03 -0.14 0.02 0.15 0.01 12 1 0.06 0.18 0.00 0.00 0.00 0.39 0.00 0.00 -0.62 13 1 -0.19 0.19 -0.02 -0.29 0.03 -0.14 -0.02 -0.15 0.01 14 1 -0.21 -0.17 -0.01 0.23 0.01 0.06 0.03 0.15 0.07 15 1 0.21 -0.17 -0.01 -0.23 0.01 0.06 0.03 -0.15 -0.07 16 1 0.19 0.19 -0.02 0.29 0.03 -0.14 -0.02 0.15 -0.01 13 14 15 A A A Frequencies -- 1002.5108 1041.7015 1051.6790 Red. masses -- 2.3131 2.2963 2.0826 Frc consts -- 1.3697 1.4681 1.3571 IR Inten -- 20.0568 11.2131 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 0.12 2 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 -0.13 3 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 0.14 4 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 -0.14 5 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 0.13 6 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 -0.12 7 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 -0.24 8 1 0.12 0.00 0.01 0.13 -0.36 0.03 0.24 -0.18 0.10 9 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 -0.12 0.26 -0.12 10 1 -0.23 0.20 0.00 0.18 -0.09 0.01 -0.12 -0.26 0.12 11 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 0.24 0.18 -0.10 12 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 0.24 13 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 -0.24 -0.18 -0.10 14 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 0.12 0.26 0.12 15 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 0.12 -0.26 -0.12 16 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 -0.24 0.18 0.10 16 17 18 A A A Frequencies -- 1149.2497 1152.5203 1185.7149 Red. masses -- 1.0547 1.0586 1.3835 Frc consts -- 0.8208 0.8285 1.1460 IR Inten -- 0.0073 0.0000 1.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.06 0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.11 0.04 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.02 -0.11 0.04 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.06 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.01 0.00 7 1 0.00 0.00 0.08 0.00 0.00 -0.01 0.54 -0.33 0.00 8 1 -0.02 0.47 0.01 -0.04 -0.36 -0.01 0.01 0.19 0.02 9 1 -0.13 -0.06 0.00 -0.27 -0.21 0.02 -0.03 0.00 -0.02 10 1 0.13 -0.06 0.00 -0.27 0.21 -0.02 0.04 0.00 -0.02 11 1 0.02 0.47 0.01 -0.04 0.36 0.01 -0.01 0.19 0.02 12 1 0.00 0.00 0.08 0.00 0.00 0.01 -0.54 -0.33 0.00 13 1 -0.02 -0.47 0.01 0.04 -0.36 0.01 -0.01 0.19 -0.02 14 1 -0.13 0.06 0.00 0.27 -0.21 -0.02 0.04 0.00 0.02 15 1 0.13 0.06 0.00 0.27 0.21 0.02 -0.04 0.00 0.02 16 1 0.02 -0.47 0.01 0.04 0.36 -0.01 0.01 0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3159 1191.6324 1204.9698 Red. masses -- 1.1463 1.1124 1.2351 Frc consts -- 0.9569 0.9307 1.0566 IR Inten -- 0.0000 0.0001 1.3977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.07 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.02 -0.06 0.00 4 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.02 0.06 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.07 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.03 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.29 -0.18 0.00 8 1 0.01 -0.30 -0.02 0.07 0.14 0.02 -0.08 0.38 -0.05 9 1 0.38 0.10 0.02 0.37 0.29 -0.01 -0.16 -0.04 -0.05 10 1 0.38 -0.10 -0.02 -0.37 0.29 -0.01 -0.16 0.04 0.05 11 1 0.01 0.30 0.02 -0.07 0.14 0.02 -0.08 -0.38 0.05 12 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.29 0.18 0.00 13 1 -0.01 -0.30 0.02 0.07 -0.14 0.02 -0.08 -0.38 -0.05 14 1 -0.38 0.10 -0.02 0.37 -0.29 -0.01 -0.16 0.04 -0.05 15 1 -0.38 -0.10 0.02 -0.37 -0.29 -0.01 -0.16 -0.04 0.05 16 1 -0.01 0.30 -0.02 -0.07 -0.14 0.02 -0.08 0.38 0.05 22 23 24 A A A Frequencies -- 1243.5301 1255.3163 1263.0467 Red. masses -- 1.0669 1.1254 1.1228 Frc consts -- 0.9721 1.0448 1.0554 IR Inten -- 0.0358 34.5542 1.1731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.04 -0.02 0.00 -0.06 0.01 0.00 -0.05 -0.03 0.00 3 6 0.00 0.02 0.00 0.01 -0.03 0.00 0.04 0.00 0.00 4 6 0.00 0.02 0.00 0.01 0.03 0.00 -0.04 0.00 0.00 5 6 -0.04 -0.02 0.00 -0.06 -0.01 0.00 0.05 -0.03 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.10 0.06 0.00 0.03 -0.01 0.00 -0.21 0.14 0.00 8 1 -0.25 0.16 -0.21 0.35 0.03 0.30 0.24 0.12 0.22 9 1 -0.23 -0.23 0.07 -0.09 0.11 -0.13 -0.29 -0.09 -0.07 10 1 0.23 -0.23 0.07 -0.09 -0.11 0.13 0.29 -0.09 -0.07 11 1 0.25 0.16 -0.21 0.35 -0.03 -0.30 -0.24 0.12 0.22 12 1 0.10 0.06 0.00 0.03 0.01 0.00 0.21 0.14 0.00 13 1 0.25 0.17 0.20 0.35 -0.03 0.30 -0.24 0.12 -0.22 14 1 0.23 -0.23 -0.07 -0.09 -0.11 -0.13 0.29 -0.09 0.06 15 1 -0.23 -0.23 -0.07 -0.09 0.11 0.13 -0.29 -0.09 0.07 16 1 -0.25 0.16 0.20 0.35 0.03 -0.30 0.24 0.12 -0.22 25 26 27 A A A Frequencies -- 1270.8607 1280.2709 1307.7730 Red. masses -- 1.0817 1.0836 2.3674 Frc consts -- 1.0293 1.0465 2.3855 IR Inten -- 29.2327 23.1235 3.4740 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 0.01 0.02 0.00 2 6 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.04 0.04 0.00 -0.02 0.05 0.00 0.21 0.09 0.00 4 6 -0.04 -0.04 0.00 0.02 0.05 0.00 -0.21 0.09 0.00 5 6 -0.02 -0.01 0.00 0.02 0.00 0.00 0.04 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 7 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.30 0.21 0.00 8 1 0.14 0.10 0.12 0.12 0.04 0.10 -0.12 -0.34 -0.09 9 1 0.13 -0.32 0.29 0.21 -0.30 0.30 0.10 0.00 0.04 10 1 0.13 0.32 -0.29 -0.21 -0.30 0.30 -0.10 0.00 0.04 11 1 0.14 -0.10 -0.12 -0.12 0.04 0.10 0.12 -0.34 -0.09 12 1 0.06 0.03 0.00 -0.01 -0.01 0.00 0.30 0.21 0.00 13 1 0.14 -0.10 0.12 -0.12 0.04 -0.10 0.12 -0.34 0.09 14 1 0.13 0.32 0.29 -0.21 -0.30 -0.30 -0.10 0.00 -0.04 15 1 0.13 -0.32 -0.29 0.21 -0.30 -0.30 0.10 0.00 -0.04 16 1 0.14 0.10 -0.12 0.12 0.04 -0.10 -0.12 -0.34 0.09 28 29 30 A A A Frequencies -- 1324.6413 1342.8601 1367.7718 Red. masses -- 2.0605 1.5098 1.7744 Frc consts -- 2.1302 1.6041 1.9559 IR Inten -- 6.7653 7.5841 26.5753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.08 0.09 0.00 -0.01 -0.05 0.00 2 6 0.02 0.18 0.00 0.02 -0.01 0.00 -0.02 0.17 0.00 3 6 -0.06 -0.10 0.00 0.07 0.06 0.00 0.04 -0.02 0.00 4 6 -0.06 0.10 0.00 0.07 -0.06 0.00 -0.04 -0.02 0.00 5 6 0.02 -0.18 0.00 0.02 0.01 0.00 0.02 0.17 0.00 6 6 -0.02 0.03 0.00 -0.08 -0.09 0.00 0.01 -0.05 0.00 7 1 0.26 -0.18 0.00 0.41 -0.24 0.00 0.22 -0.18 0.00 8 1 0.03 -0.35 0.00 0.01 -0.19 -0.01 0.01 -0.31 0.00 9 1 0.22 0.04 0.04 -0.27 -0.13 -0.01 -0.24 -0.19 0.03 10 1 0.22 -0.04 -0.04 -0.27 0.13 0.02 0.24 -0.19 0.03 11 1 0.03 0.35 0.00 0.01 0.19 0.01 -0.01 -0.31 0.00 12 1 0.26 0.18 0.00 0.41 0.24 0.00 -0.22 -0.18 0.00 13 1 0.03 0.35 0.00 0.01 0.19 -0.01 -0.01 -0.31 0.00 14 1 0.22 -0.04 0.04 -0.27 0.13 -0.01 0.24 -0.19 -0.03 15 1 0.22 0.04 -0.04 -0.27 -0.13 0.01 -0.24 -0.19 -0.03 16 1 0.03 -0.35 0.00 0.01 -0.19 0.01 0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.1990 1827.6264 2643.8418 Red. masses -- 1.9611 9.3339 1.0742 Frc consts -- 2.2010 18.3692 4.4240 IR Inten -- 1.2602 1.0032 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.00 0.61 -0.08 0.00 0.00 0.00 0.00 2 6 0.06 -0.11 0.00 -0.06 0.04 0.00 0.00 0.00 0.03 3 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 5 6 0.06 0.11 0.00 0.06 0.04 0.00 0.00 0.00 -0.03 6 6 -0.08 -0.12 0.00 -0.61 -0.08 0.00 0.00 0.00 0.00 7 1 0.29 -0.15 0.00 0.10 0.22 0.00 0.00 0.00 0.00 8 1 0.03 0.16 0.01 -0.03 0.15 -0.07 0.18 0.01 -0.21 9 1 0.32 0.21 -0.01 -0.02 -0.02 0.00 -0.13 0.23 0.32 10 1 0.32 -0.21 0.01 0.02 -0.02 0.00 -0.13 -0.23 -0.32 11 1 0.03 -0.16 -0.01 0.03 0.15 -0.07 0.18 -0.01 0.21 12 1 0.29 0.15 0.00 -0.10 0.22 0.00 0.00 0.00 0.00 13 1 0.03 -0.16 0.01 0.03 0.15 0.07 -0.18 0.01 0.21 14 1 0.32 -0.21 -0.01 0.02 -0.02 0.00 0.13 0.23 -0.32 15 1 0.32 0.21 0.01 -0.02 -0.02 0.00 0.13 -0.23 0.32 16 1 0.03 0.16 -0.01 -0.03 0.15 0.07 -0.18 -0.01 -0.21 34 35 36 A A A Frequencies -- 2654.1496 2668.8980 2682.9534 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4800 4.5609 4.6404 IR Inten -- 15.2268 0.0000 111.4548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 3 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 4 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 5 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.28 0.01 -0.33 0.27 0.01 -0.31 0.16 0.01 -0.18 9 1 -0.08 0.13 0.19 0.09 -0.16 -0.21 0.14 -0.24 -0.33 10 1 0.08 0.13 0.19 0.09 0.16 0.21 -0.14 -0.24 -0.33 11 1 -0.28 0.01 -0.33 0.27 -0.01 0.31 -0.16 0.01 -0.18 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.28 -0.01 -0.33 -0.27 0.01 0.31 0.16 -0.01 -0.18 14 1 -0.08 -0.13 0.19 -0.09 -0.16 0.21 0.14 0.24 -0.33 15 1 0.08 -0.13 0.19 -0.09 0.16 -0.21 -0.14 0.24 -0.33 16 1 -0.28 -0.01 -0.33 -0.27 -0.01 -0.31 -0.16 -0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3724 2732.2022 2733.5864 Red. masses -- 1.0526 1.0505 1.0475 Frc consts -- 4.6232 4.6204 4.6116 IR Inten -- 16.1083 1.1743 43.8786 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 0.00 0.04 0.00 0.00 0.02 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.03 0.00 4 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.03 0.00 5 6 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 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 0.08 0.00 0.05 0.08 0.00 0.01 0.02 0.00 8 1 -0.25 -0.01 0.34 -0.27 -0.01 0.37 -0.15 -0.01 0.21 9 1 0.08 -0.13 -0.21 0.05 -0.09 -0.15 -0.13 0.22 0.35 10 1 0.08 0.13 0.21 -0.05 -0.09 -0.15 -0.13 -0.22 -0.35 11 1 -0.25 0.01 -0.34 0.27 -0.01 0.37 -0.15 0.01 -0.21 12 1 0.05 -0.08 0.00 -0.05 0.08 0.00 0.01 -0.02 0.00 13 1 -0.25 0.01 0.34 0.27 -0.01 -0.37 -0.15 0.01 0.21 14 1 0.08 0.13 -0.21 -0.05 -0.09 0.15 -0.13 -0.22 0.35 15 1 0.08 -0.13 0.21 0.05 -0.09 0.14 -0.13 0.22 -0.35 16 1 -0.25 -0.01 -0.34 -0.27 -0.01 -0.37 -0.15 -0.01 -0.21 40 41 42 A A A Frequencies -- 2736.9537 2742.8749 2756.6407 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6072 4.7264 4.8193 IR Inten -- 29.8463 81.1409 48.6404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 7 1 0.04 0.06 0.00 0.37 0.59 0.00 0.37 0.59 0.00 8 1 -0.10 0.00 0.14 0.04 0.00 -0.05 0.05 0.00 -0.06 9 1 -0.14 0.23 0.38 -0.01 0.01 0.02 0.01 -0.01 -0.02 10 1 0.14 0.24 0.38 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 11 1 0.10 0.00 0.14 0.04 0.00 0.05 -0.05 0.00 -0.06 12 1 -0.04 0.06 0.00 0.37 -0.59 0.00 -0.37 0.59 0.00 13 1 0.10 0.00 -0.14 0.04 0.00 -0.05 -0.05 0.00 0.06 14 1 0.14 0.24 -0.38 -0.01 -0.01 0.02 -0.01 -0.01 0.02 15 1 -0.14 0.24 -0.38 -0.01 0.01 -0.02 0.01 -0.01 0.02 16 1 -0.10 0.00 -0.14 0.04 0.00 0.05 0.05 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.83023 404.14077 752.14060 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21432 0.11516 Rotational constants (GHZ): 4.59420 4.46563 2.39947 2 imaginary frequencies ignored. Zero-point vibrational energy 354645.6 (Joules/Mol) 84.76233 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 454.99 698.85 727.45 987.62 1097.06 (Kelvin) 1122.39 1179.39 1328.30 1363.05 1364.75 1442.39 1498.77 1513.13 1653.51 1658.22 1705.98 1712.60 1714.49 1733.68 1789.16 1806.12 1817.24 1828.48 1842.02 1881.59 1905.86 1932.07 1967.92 1985.80 2629.54 3803.89 3818.72 3839.94 3860.17 3928.39 3931.02 3933.02 3937.86 3946.38 3966.19 Zero-point correction= 0.135077 (Hartree/Particle) Thermal correction to Energy= 0.139591 Thermal correction to Enthalpy= 0.140535 Thermal correction to Gibbs Free Energy= 0.107175 Sum of electronic and zero-point Energies= 0.137856 Sum of electronic and thermal Energies= 0.142370 Sum of electronic and thermal Enthalpies= 0.143314 Sum of electronic and thermal Free Energies= 0.109953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 18.197 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.330 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.504650D-49 -49.297010 -113.510560 Total V=0 0.682554D+13 12.834137 29.551693 Vib (Bot) 0.139582D-61 -61.855172 -142.426797 Vib (Bot) 1 0.595772D+00 -0.224920 -0.517896 Vib (Bot) 2 0.342628D+00 -0.465178 -1.071111 Vib (Bot) 3 0.323440D+00 -0.490206 -1.128742 Vib (V=0) 0.188788D+01 0.275975 0.635456 Vib (V=0) 1 0.127778D+01 0.106457 0.245126 Vib (V=0) 2 0.110613D+01 0.043806 0.100868 Vib (V=0) 3 0.109549D+01 0.039610 0.091206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123699D+06 5.092365 11.725603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111051 0.000000462 0.000001606 2 6 0.000205100 -0.000535175 -0.000001910 3 6 0.000432178 0.000125239 0.000003147 4 6 0.000322046 0.000310836 -0.000002229 5 6 -0.000358207 0.000445101 0.000000599 6 6 -0.000055739 -0.000096886 -0.000001864 7 1 0.000039375 -0.000053592 0.000001936 8 1 -0.000075614 0.000150682 -0.000000908 9 1 -0.000158389 -0.000007172 0.000006560 10 1 -0.000082641 -0.000129603 0.000004068 11 1 0.000092739 -0.000143167 0.000001324 12 1 -0.000026632 0.000060939 0.000000614 13 1 0.000093356 -0.000143151 -0.000000826 14 1 -0.000084948 -0.000131235 -0.000006044 15 1 -0.000152248 -0.000007897 -0.000003285 16 1 -0.000079325 0.000154621 -0.000002787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535175 RMS 0.000164880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192320 RMS 0.000059164 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 --- -0.00167 -0.00111 0.00565 0.01631 0.01705 Eigenvalues --- 0.02679 0.02958 0.02986 0.03066 0.03170 Eigenvalues --- 0.03365 0.03381 0.03581 0.07204 0.07396 Eigenvalues --- 0.07755 0.08252 0.08304 0.09118 0.10124 Eigenvalues --- 0.10910 0.10998 0.11037 0.13652 0.15341 Eigenvalues --- 0.15746 0.24581 0.24768 0.25163 0.25178 Eigenvalues --- 0.25190 0.25231 0.25806 0.27169 0.27282 Eigenvalues --- 0.27903 0.34732 0.36843 0.37372 0.40264 Eigenvalues --- 0.43994 0.73648 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D20 D23 D22 D21 D26 1 0.24496 0.23376 0.23376 0.23375 0.23374 D25 D24 D28 D27 D29 1 0.22256 0.22255 0.22253 0.22252 -0.17884 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D1 D38 D3 D42 D40 1 -0.19340 0.19339 -0.18870 0.18869 0.18868 D2 D18 D34 D19 D15 1 -0.18867 0.18262 -0.18260 0.18260 0.18260 Angle between quadratic step and forces= 49.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081246 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82065 0.00014 0.00000 0.00055 0.00055 2.82120 R2 2.51910 0.00013 0.00000 -0.00001 -0.00001 2.51909 R3 2.06090 0.00003 0.00000 0.00009 0.00009 2.06099 R4 2.90218 0.00019 0.00000 0.00103 0.00103 2.90321 R5 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R6 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R7 2.90580 0.00007 0.00000 0.00046 0.00046 2.90626 R8 2.09635 -0.00009 0.00000 -0.00052 -0.00052 2.09583 R9 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 R10 2.90219 0.00019 0.00000 0.00102 0.00102 2.90321 R11 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 R12 2.09634 -0.00009 0.00000 -0.00051 -0.00051 2.09583 R13 2.82065 0.00014 0.00000 0.00055 0.00055 2.82120 R14 2.10177 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R15 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 R16 2.06090 0.00003 0.00000 0.00009 0.00009 2.06099 A1 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A2 1.99572 -0.00007 0.00000 -0.00075 -0.00075 1.99498 A3 2.11557 0.00006 0.00000 0.00051 0.00051 2.11607 A4 2.03637 -0.00002 0.00000 -0.00030 -0.00030 2.03607 A5 1.88998 -0.00001 0.00000 -0.00042 -0.00042 1.88956 A6 1.88998 -0.00001 0.00000 -0.00044 -0.00044 1.88953 A7 1.90029 -0.00002 0.00000 -0.00061 -0.00061 1.89967 A8 1.90036 -0.00002 0.00000 -0.00054 -0.00054 1.89982 A9 1.83662 0.00008 0.00000 0.00266 0.00266 1.83928 A10 2.07492 0.00001 0.00000 0.00006 0.00006 2.07497 A11 1.88594 -0.00002 0.00000 -0.00064 -0.00064 1.88530 A12 1.88591 -0.00002 0.00000 -0.00068 -0.00068 1.88524 A13 1.88396 -0.00001 0.00000 -0.00034 -0.00034 1.88362 A14 1.88393 -0.00001 0.00000 -0.00038 -0.00038 1.88355 A15 1.83507 0.00007 0.00000 0.00233 0.00233 1.83740 A16 2.07492 0.00001 0.00000 0.00006 0.00006 2.07498 A17 1.88393 -0.00001 0.00000 -0.00038 -0.00038 1.88355 A18 1.88397 -0.00001 0.00000 -0.00034 -0.00034 1.88363 A19 1.88591 -0.00002 0.00000 -0.00067 -0.00067 1.88525 A20 1.88593 -0.00002 0.00000 -0.00064 -0.00064 1.88529 A21 1.83508 0.00007 0.00000 0.00232 0.00232 1.83740 A22 2.03637 -0.00002 0.00000 -0.00030 -0.00030 2.03607 A23 1.90032 -0.00002 0.00000 -0.00058 -0.00058 1.89973 A24 1.90032 -0.00002 0.00000 -0.00056 -0.00056 1.89976 A25 1.89001 -0.00001 0.00000 -0.00042 -0.00042 1.88959 A26 1.88995 -0.00001 0.00000 -0.00045 -0.00045 1.88950 A27 1.83663 0.00008 0.00000 0.00266 0.00266 1.83928 A28 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A29 2.11556 0.00006 0.00000 0.00051 0.00051 2.11607 A30 1.99572 -0.00007 0.00000 -0.00075 -0.00075 1.99498 D1 0.00084 0.00000 0.00000 0.00090 0.00090 0.00174 D2 2.15089 -0.00004 0.00000 -0.00048 -0.00048 2.15042 D3 -2.14931 0.00005 0.00000 0.00219 0.00219 -2.14711 D4 -3.14079 0.00000 0.00000 0.00084 0.00084 -3.13995 D5 -0.99074 -0.00004 0.00000 -0.00053 -0.00053 -0.99127 D6 0.99224 0.00005 0.00000 0.00214 0.00214 0.99438 D7 0.00008 0.00000 0.00000 0.00001 0.00001 0.00010 D8 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D9 -3.14146 0.00000 0.00000 0.00007 0.00007 -3.14139 D10 0.00004 0.00000 0.00000 0.00001 0.00001 0.00006 D11 -0.00123 0.00000 0.00000 -0.00124 -0.00124 -0.00247 D12 2.15183 -0.00003 0.00000 -0.00222 -0.00222 2.14961 D13 -2.15423 0.00003 0.00000 -0.00017 -0.00017 -2.15439 D14 -2.14595 0.00004 0.00000 0.00004 0.00004 -2.14591 D15 0.00711 0.00001 0.00000 -0.00094 -0.00094 0.00617 D16 1.98424 0.00007 0.00000 0.00112 0.00112 1.98535 D17 2.14355 -0.00004 0.00000 -0.00249 -0.00249 2.14106 D18 -1.98657 -0.00007 0.00000 -0.00348 -0.00348 -1.99005 D19 -0.00945 -0.00001 0.00000 -0.00142 -0.00142 -0.01087 D20 0.00078 0.00000 0.00000 0.00077 0.00077 0.00154 D21 2.15474 -0.00003 0.00000 -0.00044 -0.00044 2.15430 D22 -2.15326 0.00004 0.00000 0.00190 0.00190 -2.15136 D23 -2.15326 0.00004 0.00000 0.00189 0.00189 -2.15137 D24 0.00071 0.00000 0.00000 0.00069 0.00069 0.00140 D25 1.97590 0.00007 0.00000 0.00302 0.00302 1.97892 D26 2.15475 -0.00003 0.00000 -0.00045 -0.00045 2.15430 D27 -1.97447 -0.00007 0.00000 -0.00166 -0.00166 -1.97612 D28 0.00072 0.00000 0.00000 0.00068 0.00068 0.00140 D29 0.00011 0.00000 0.00000 0.00011 0.00011 0.00022 D30 2.14489 -0.00004 0.00000 -0.00114 -0.00114 2.14375 D31 -2.14461 0.00004 0.00000 0.00139 0.00139 -2.14322 D32 -2.15288 0.00003 0.00000 0.00117 0.00117 -2.15171 D33 -0.00810 -0.00001 0.00000 -0.00008 -0.00008 -0.00818 D34 1.98559 0.00007 0.00000 0.00246 0.00246 1.98804 D35 2.15317 -0.00003 0.00000 -0.00088 -0.00088 2.15230 D36 -1.98523 -0.00007 0.00000 -0.00213 -0.00213 -1.98736 D37 0.00846 0.00001 0.00000 0.00040 0.00040 0.00886 D38 -0.00058 0.00000 0.00000 -0.00054 -0.00054 -0.00111 D39 3.14110 0.00000 0.00000 -0.00048 -0.00048 3.14062 D40 -2.15069 0.00004 0.00000 0.00080 0.00080 -2.14989 D41 0.99098 0.00004 0.00000 0.00085 0.00085 0.99183 D42 2.14950 -0.00004 0.00000 -0.00187 -0.00187 2.14763 D43 -0.99201 -0.00004 0.00000 -0.00181 -0.00181 -0.99382 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 22:14:52 2018.