Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8216. 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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.ch k 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 -4.48181 -0.37437 0.04032 C -5.19968 0.8495 0.04069 H -2.51274 -1.29934 0.04008 C -3.06008 -0.34483 0.04006 C -4.47693 2.07422 0.04081 C -3.10407 2.07429 0.04053 C -2.38806 0.8524 0.04007 H -5.04139 3.01876 0.04107 H -2.54338 3.02062 0.04036 H -1.28843 0.87886 0.03989 C -6.60078 0.82054 0.04084 H -7.15843 1.73374 0.04059 H -7.11466 -0.11798 0.04121 C -5.19328 -1.58173 0.04032 H -4.67025 -2.51519 0.04007 H -6.26322 -1.57009 0.04057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,4) 1.422 estimate D2E/DX2 ! ! R3 R(1,14) 1.4014 estimate D2E/DX2 ! ! R4 R(2,5) 1.4221 estimate D2E/DX2 ! ! R5 R(2,11) 1.4014 estimate D2E/DX2 ! ! R6 R(3,4) 1.1003 estimate D2E/DX2 ! ! R7 R(4,7) 1.3729 estimate D2E/DX2 ! ! R8 R(5,6) 1.3729 estimate D2E/DX2 ! ! R9 R(5,8) 1.1003 estimate D2E/DX2 ! ! R10 R(6,7) 1.4162 estimate D2E/DX2 ! ! R11 R(6,9) 1.1 estimate D2E/DX2 ! ! R12 R(7,10) 1.0999 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.2037 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.0959 estimate D2E/DX2 ! ! A3 A(4,1,14) 121.7004 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.0596 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.2103 estimate D2E/DX2 ! ! A6 A(5,2,11) 121.73 estimate D2E/DX2 ! ! A7 A(1,4,3) 118.6409 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.4968 estimate D2E/DX2 ! ! A9 A(3,4,7) 120.8623 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.5491 estimate D2E/DX2 ! ! A11 A(2,5,8) 118.5913 estimate D2E/DX2 ! ! A12 A(6,5,8) 120.8596 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.3669 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.6492 estimate D2E/DX2 ! ! A15 A(7,6,9) 118.9839 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.3239 estimate D2E/DX2 ! ! A17 A(4,7,10) 120.685 estimate D2E/DX2 ! ! A18 A(6,7,10) 118.991 estimate D2E/DX2 ! ! A19 A(2,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(2,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(1,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0008 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 179.995 estimate D2E/DX2 ! ! D3 D(14,1,2,5) 179.9947 estimate D2E/DX2 ! ! D4 D(14,1,2,11) -0.0096 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.9818 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.0042 estimate D2E/DX2 ! ! D7 D(14,1,4,3) -0.0135 estimate D2E/DX2 ! ! D8 D(14,1,4,7) -179.9995 estimate D2E/DX2 ! ! D9 D(2,1,14,15) -179.9983 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 0.0017 estimate D2E/DX2 ! ! D11 D(4,1,14,15) -0.003 estimate D2E/DX2 ! ! D12 D(4,1,14,16) 179.997 estimate D2E/DX2 ! ! D13 D(1,2,5,6) 0.0014 estimate D2E/DX2 ! ! D14 D(1,2,5,8) 179.9984 estimate D2E/DX2 ! ! D15 D(11,2,5,6) -179.9942 estimate D2E/DX2 ! ! D16 D(11,2,5,8) 0.0027 estimate D2E/DX2 ! ! D17 D(1,2,11,12) -179.9673 estimate D2E/DX2 ! ! D18 D(1,2,11,13) 0.0327 estimate D2E/DX2 ! ! D19 D(5,2,11,12) 0.0283 estimate D2E/DX2 ! ! D20 D(5,2,11,13) -179.9717 estimate D2E/DX2 ! ! D21 D(1,4,7,6) 0.0084 estimate D2E/DX2 ! ! D22 D(1,4,7,10) 179.9987 estimate D2E/DX2 ! ! D23 D(3,4,7,6) -179.9773 estimate D2E/DX2 ! ! D24 D(3,4,7,10) 0.013 estimate D2E/DX2 ! ! D25 D(2,5,6,7) 0.0027 estimate D2E/DX2 ! ! D26 D(2,5,6,9) 179.9839 estimate D2E/DX2 ! ! D27 D(8,5,6,7) -179.9941 estimate D2E/DX2 ! ! D28 D(8,5,6,9) -0.013 estimate D2E/DX2 ! ! D29 D(5,6,7,4) -0.0078 estimate D2E/DX2 ! ! D30 D(5,6,7,10) -179.9982 estimate D2E/DX2 ! ! D31 D(9,6,7,4) -179.9892 estimate D2E/DX2 ! ! D32 D(9,6,7,10) 0.0203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.481810 -0.374371 0.040322 2 6 0 -5.199680 0.849495 0.040692 3 1 0 -2.512737 -1.299336 0.040079 4 6 0 -3.060083 -0.344828 0.040059 5 6 0 -4.476930 2.074221 0.040807 6 6 0 -3.104069 2.074289 0.040534 7 6 0 -2.388057 0.852397 0.040075 8 1 0 -5.041386 3.018762 0.041067 9 1 0 -2.543377 3.020620 0.040356 10 1 0 -1.288429 0.878862 0.039893 11 6 0 -6.600781 0.820542 0.040843 12 1 0 -7.158433 1.733737 0.040595 13 1 0 -7.114664 -0.117980 0.041209 14 6 0 -5.193284 -1.581734 0.040322 15 1 0 -4.670245 -2.515185 0.040073 16 1 0 -6.263220 -1.570092 0.040571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418868 0.000000 3 H 2.175502 3.440514 0.000000 4 C 1.422034 2.450364 1.100306 0.000000 5 C 2.448597 1.422083 3.903709 2.803436 0.000000 6 C 2.809645 2.427284 3.425058 2.419517 1.372861 7 C 2.426677 2.811625 2.155342 1.372941 2.419968 8 H 3.438965 2.175035 5.004002 3.903755 1.100349 9 H 3.909410 3.430704 4.320065 3.404883 2.152742 10 H 3.430492 3.911361 2.498695 2.153178 3.405205 11 C 2.432664 1.401400 4.604996 3.727550 2.466263 12 H 3.407114 2.149092 5.548154 4.595313 2.703033 13 H 2.645309 2.145501 4.751141 4.060922 3.429780 14 C 1.401400 2.431238 2.695381 2.465864 3.725476 15 H 2.149092 3.406079 2.476517 2.702420 4.593476 16 H 2.145501 2.643014 3.760244 3.429484 4.058553 6 7 8 9 10 6 C 0.000000 7 C 1.416225 0.000000 8 H 2.155279 3.425389 0.000000 9 H 1.099963 2.173779 2.498010 0.000000 10 H 2.173843 1.099946 4.320169 2.482342 0.000000 11 C 3.714684 4.212844 2.695159 4.615503 5.312672 12 H 4.068641 4.851108 2.476526 4.791118 5.931927 13 H 4.570659 4.825189 3.760005 5.545041 5.910898 14 C 4.210858 3.714067 4.603004 5.310713 4.615455 15 H 4.849349 4.068046 5.546379 5.930322 4.791267 16 H 4.823044 4.570049 4.748733 5.908627 5.544901 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.784238 3.854109 2.415425 0.000000 15 H 3.854095 4.923862 3.423708 1.070000 0.000000 16 H 2.414349 3.422965 1.683326 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566680 0.709956 0.000031 2 6 0 -0.569588 -0.708908 -0.000032 3 1 0 0.667467 2.501518 -0.000214 4 6 0 0.676019 1.401245 0.000044 5 6 0 0.672058 -1.402188 -0.000098 6 6 0 1.857696 -0.710082 -0.000070 7 6 0 1.859994 0.706141 0.000082 8 1 0 0.660810 -2.502480 -0.000119 9 1 0 2.819028 -1.244646 0.000145 10 1 0 2.822977 1.237693 0.000071 11 6 0 -1.794176 -1.390307 0.000062 12 1 0 -1.815353 -2.460097 0.000544 13 1 0 -2.711147 -0.838887 -0.000349 14 6 0 -1.789834 1.393927 -0.000018 15 1 0 -1.808762 2.463760 0.000001 16 1 0 -2.707962 0.844436 -0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4344803 2.3294212 1.3880097 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.7976667232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105208287490 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10434 -1.01444 -0.97934 -0.88057 -0.84896 Alpha occ. eigenvalues -- -0.76921 -0.71535 -0.62716 -0.60953 -0.57532 Alpha occ. eigenvalues -- -0.52152 -0.51985 -0.49960 -0.49648 -0.49611 Alpha occ. eigenvalues -- -0.44291 -0.43336 -0.39160 -0.38786 -0.30059 Alpha virt. eigenvalues -- -0.03942 0.03589 0.03679 0.09952 0.15114 Alpha virt. eigenvalues -- 0.15153 0.17405 0.17858 0.18663 0.19129 Alpha virt. eigenvalues -- 0.19152 0.20825 0.21369 0.21822 0.22138 Alpha virt. eigenvalues -- 0.22223 0.22618 0.22981 0.23433 0.24716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.962190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.961975 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138592 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.138676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852307 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852268 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.340590 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848823 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843549 0.000000 0.000000 0.000000 14 C 0.000000 4.340418 0.000000 0.000000 15 H 0.000000 0.000000 0.848885 0.000000 16 H 0.000000 0.000000 0.000000 0.843543 Mulliken charges: 1 1 C 0.037810 2 C 0.038025 3 H 0.153383 4 C -0.167325 5 C -0.167572 6 C -0.138592 7 C -0.138676 8 H 0.153330 9 H 0.147693 10 H 0.147732 11 C -0.340590 12 H 0.151177 13 H 0.156451 14 C -0.340418 15 H 0.151115 16 H 0.156457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037810 2 C 0.038025 4 C -0.013942 5 C -0.014242 6 C 0.009102 7 C 0.009056 11 C -0.032963 14 C -0.032847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3586 Y= 0.0009 Z= -0.0001 Tot= 0.3586 N-N= 1.877976667232D+02 E-N=-3.253206559636D+02 KE=-2.483605983025D+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 -0.034535024 -0.085726502 0.000010040 2 6 -0.091194201 0.012026116 0.000010560 3 1 -0.002430784 0.004714341 -0.000011960 4 6 0.044434402 0.011493004 0.000006823 5 6 0.031530242 0.033263119 -0.000008474 6 6 -0.028275459 0.029382701 -0.000021577 7 6 0.011690108 -0.039057905 0.000006890 8 1 0.002961660 -0.004383146 0.000001585 9 1 -0.002523146 -0.004564461 0.000013696 10 1 -0.005236834 0.000007740 -0.000001695 11 6 0.055079622 0.013794842 -0.000002351 12 1 -0.005174575 -0.001076778 0.000011239 13 1 -0.008306800 0.000594777 -0.000008579 14 6 0.039018514 0.041089643 -0.000005015 15 1 -0.003480629 -0.004000382 -0.000000476 16 1 -0.003557095 -0.007557109 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.091194201 RMS 0.025525972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061906357 RMS 0.013642964 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01822 0.01870 0.01900 0.02030 0.02043 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02129 Eigenvalues --- 0.02159 0.02213 0.02299 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24478 0.25000 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39663 Eigenvalues --- 0.39893 0.42286 0.42859 0.45389 0.45389 Eigenvalues --- 0.48523 0.49843 RFO step: Lambda=-3.20774035D-02 EMin= 1.82183757D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09994806 RMS(Int)= 0.00315965 Iteration 2 RMS(Cart)= 0.00420606 RMS(Int)= 0.00012086 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00012078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.06191 0.00000 0.13973 0.13998 2.82125 R2 2.68725 0.03365 0.00000 0.07648 0.07660 2.76386 R3 2.64826 -0.04168 0.00000 -0.08577 -0.08577 2.56250 R4 2.68735 0.03373 0.00000 0.07666 0.07677 2.76412 R5 2.64826 -0.04186 0.00000 -0.08615 -0.08615 2.56212 R6 2.07928 -0.00530 0.00000 -0.01438 -0.01438 2.06490 R7 2.59448 -0.01594 0.00000 -0.03176 -0.03188 2.56260 R8 2.59433 -0.01595 0.00000 -0.03175 -0.03188 2.56245 R9 2.07936 -0.00528 0.00000 -0.01433 -0.01433 2.06503 R10 2.67628 0.02949 0.00000 0.05914 0.05890 2.73517 R11 2.07863 -0.00521 0.00000 -0.01413 -0.01413 2.06450 R12 2.07860 -0.00524 0.00000 -0.01419 -0.01419 2.06441 R13 2.02201 0.00178 0.00000 0.00440 0.00440 2.02640 R14 2.02201 0.00347 0.00000 0.00858 0.00858 2.03058 R15 2.02201 0.00179 0.00000 0.00442 0.00442 2.02643 R16 2.02201 0.00347 0.00000 0.00859 0.00859 2.03060 A1 2.08050 -0.01149 0.00000 -0.03008 -0.02968 2.05081 A2 2.07862 0.02501 0.00000 0.08333 0.08313 2.16175 A3 2.12407 -0.01352 0.00000 -0.05325 -0.05345 2.07062 A4 2.07798 -0.01104 0.00000 -0.02843 -0.02804 2.04994 A5 2.08061 0.02463 0.00000 0.08196 0.08177 2.16238 A6 2.12459 -0.01359 0.00000 -0.05353 -0.05372 2.07087 A7 2.07068 -0.00225 0.00000 -0.00792 -0.00792 2.06276 A8 2.10307 0.00499 0.00000 0.01840 0.01840 2.12146 A9 2.10944 -0.00274 0.00000 -0.01048 -0.01048 2.09897 A10 2.10398 0.00483 0.00000 0.01781 0.01779 2.12177 A11 2.06981 -0.00211 0.00000 -0.00732 -0.00731 2.06250 A12 2.10940 -0.00272 0.00000 -0.01050 -0.01049 2.09891 A13 2.10080 0.00628 0.00000 0.01088 0.01050 2.11130 A14 2.10573 -0.00298 0.00000 -0.00460 -0.00441 2.10132 A15 2.07666 -0.00330 0.00000 -0.00628 -0.00610 2.07057 A16 2.10005 0.00642 0.00000 0.01141 0.01104 2.11108 A17 2.10635 -0.00307 0.00000 -0.00498 -0.00479 2.10156 A18 2.07679 -0.00335 0.00000 -0.00643 -0.00624 2.07054 A19 2.09836 0.00161 0.00000 0.00836 0.00836 2.10672 A20 2.09241 0.00685 0.00000 0.03567 0.03567 2.12809 A21 2.09241 -0.00846 0.00000 -0.04404 -0.04404 2.04838 A22 2.09836 0.00161 0.00000 0.00838 0.00838 2.10674 A23 2.09241 0.00687 0.00000 0.03579 0.03579 2.12820 A24 2.09241 -0.00848 0.00000 -0.04417 -0.04417 2.04825 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14150 0.00000 0.00000 0.00003 0.00003 3.14154 D3 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D4 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D5 3.14128 0.00001 0.00000 0.00010 0.00010 3.14138 D6 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D7 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D8 -3.14158 0.00000 0.00000 -0.00004 -0.00003 3.14157 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D13 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D14 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D15 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D16 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D17 -3.14102 -0.00001 0.00000 -0.00018 -0.00018 -3.14120 D18 0.00057 -0.00001 0.00000 -0.00016 -0.00016 0.00041 D19 0.00049 -0.00001 0.00000 -0.00017 -0.00017 0.00033 D20 -3.14110 -0.00001 0.00000 -0.00015 -0.00015 -3.14125 D21 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00008 D22 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D23 -3.14120 -0.00001 0.00000 -0.00016 -0.00016 -3.14136 D24 0.00023 0.00000 0.00000 -0.00008 -0.00008 0.00015 D25 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D26 3.14131 0.00001 0.00000 0.00012 0.00012 3.14143 D27 -3.14149 -0.00001 0.00000 -0.00010 -0.00010 -3.14159 D28 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00015 D29 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D30 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D31 -3.14140 -0.00001 0.00000 -0.00008 -0.00008 -3.14149 D32 0.00035 -0.00001 0.00000 -0.00017 -0.00017 0.00019 Item Value Threshold Converged? Maximum Force 0.061906 0.000450 NO RMS Force 0.013643 0.000300 NO Maximum Displacement 0.387328 0.001800 NO RMS Displacement 0.097842 0.001200 NO Predicted change in Energy=-1.733766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.518307 -0.438697 0.040351 2 6 0 -5.272956 0.849469 0.040697 3 1 0 -2.494003 -1.301877 0.040055 4 6 0 -3.057559 -0.365718 0.040104 5 6 0 -4.493858 2.087423 0.040751 6 6 0 -3.137944 2.072855 0.040467 7 6 0 -2.406536 0.823861 0.040110 8 1 0 -5.034337 3.037169 0.041018 9 1 0 -2.575073 3.009178 0.040358 10 1 0 -1.314590 0.856645 0.039925 11 6 0 -6.626194 0.932996 0.040886 12 1 0 -7.115921 1.886962 0.040770 13 1 0 -7.249607 0.057789 0.041173 14 6 0 -5.108016 -1.659770 0.040299 15 1 0 -4.515919 -2.553825 0.040041 16 1 0 -6.176361 -1.775057 0.040492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492939 0.000000 3 H 2.200655 3.514380 0.000000 4 C 1.462569 2.526789 1.092698 0.000000 5 C 2.526238 1.462711 3.935324 2.842684 0.000000 6 C 2.865884 2.460680 3.435618 2.439897 1.355993 7 C 2.460412 2.866534 2.127536 1.356071 2.439980 8 H 3.513962 2.200674 5.027983 3.935389 1.092765 9 H 3.957777 3.455852 4.311817 3.409210 2.128701 10 H 3.455678 3.958372 2.459722 2.128875 3.409187 11 C 2.514902 1.355814 4.697835 3.797606 2.424780 12 H 3.486587 2.114926 5.615230 4.641645 2.629714 13 H 2.776059 2.129298 4.946156 4.213387 3.422509 14 C 1.356015 2.514654 2.638399 2.424654 3.797189 15 H 2.115130 3.486476 2.378134 2.629568 4.641301 16 H 2.129555 2.775659 3.712635 3.422450 4.213024 6 7 8 9 10 6 C 0.000000 7 C 1.447392 0.000000 8 H 2.127489 3.435705 0.000000 9 H 1.092485 2.191806 2.459424 0.000000 10 H 2.191754 1.092438 4.311752 2.494437 0.000000 11 C 3.669764 4.221069 2.638475 4.552155 5.312152 12 H 3.982318 4.827886 2.378227 4.677464 5.892112 13 H 4.578894 4.903285 3.712698 5.528288 5.988539 14 C 4.220625 3.669662 4.697516 5.311768 4.552189 15 H 4.827524 3.982243 5.614977 5.891849 4.677586 16 H 4.902898 4.578859 4.945881 5.988170 5.528351 11 12 13 14 15 11 C 0.000000 12 H 1.072327 0.000000 13 H 1.074538 1.834052 0.000000 14 C 3.004546 4.075658 2.745254 0.000000 15 H 4.075681 5.145930 3.780685 1.072340 0.000000 16 H 2.745159 3.780629 2.123954 1.074547 1.833997 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619241 0.746609 0.000012 2 6 0 -0.620193 -0.746330 -0.000030 3 1 0 0.692215 2.513801 -0.000166 4 6 0 0.678469 1.421190 0.000009 5 6 0 0.677372 -1.421495 -0.000059 6 6 0 1.840389 -0.724280 -0.000018 7 6 0 1.841059 0.723112 0.000043 8 1 0 0.690405 -2.514182 -0.000105 9 1 0 2.799013 -1.248268 0.000113 10 1 0 2.800138 1.246168 0.000038 11 6 0 -1.746081 -1.501715 0.000033 12 1 0 -1.687109 -2.572419 0.000362 13 1 0 -2.726104 -1.061049 -0.000258 14 6 0 -1.744810 1.502831 0.000008 15 1 0 -1.685169 2.573511 0.000042 16 1 0 -2.725175 1.062905 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1569698 2.3825426 1.3578118 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5979407160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000436 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.892228164130E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011875283 -0.008231346 0.000012193 2 6 -0.012549998 -0.006231855 -0.000003184 3 1 -0.002622453 0.000433223 -0.000006866 4 6 0.010855452 0.011227150 0.000007917 5 6 0.014918481 0.003983617 -0.000007611 6 6 -0.009704934 0.007250337 -0.000013255 7 6 0.001512517 -0.012060493 0.000004720 8 1 -0.000888458 -0.002516206 0.000000179 9 1 0.000978577 -0.002522209 0.000006657 10 1 -0.001708243 0.002072678 -0.000000352 11 6 0.020240630 -0.005842090 -0.000000277 12 1 -0.006065684 0.000581121 0.000008319 13 1 -0.004194451 0.000802654 -0.000007662 14 6 0.004903974 0.020641119 -0.000000080 15 1 -0.002461859 -0.005556005 -0.000000501 16 1 -0.001338268 -0.004031695 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.020641119 RMS 0.006792939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010433498 RMS 0.003422837 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-02 DEPred=-1.73D-02 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5678D-01 Trust test= 9.22D-01 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.01875 0.01902 0.02032 0.02045 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02129 Eigenvalues --- 0.02160 0.02210 0.02300 0.15044 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16117 0.22000 0.22266 0.24447 0.25000 Eigenvalues --- 0.27634 0.33301 0.33646 0.33669 0.33687 Eigenvalues --- 0.36239 0.37230 0.37230 0.37234 0.38691 Eigenvalues --- 0.39942 0.40889 0.43752 0.45389 0.47647 Eigenvalues --- 0.48611 0.51173 RFO step: Lambda=-3.03094614D-03 EMin= 1.82186512D-02 Quartic linear search produced a step of 0.06032. Iteration 1 RMS(Cart)= 0.02232516 RMS(Int)= 0.00035316 Iteration 2 RMS(Cart)= 0.00032393 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82125 -0.00885 0.00844 -0.01641 -0.00793 2.81332 R2 2.76386 0.00647 0.00462 0.01910 0.02374 2.78760 R3 2.56250 -0.01043 -0.00517 -0.02744 -0.03262 2.52988 R4 2.76412 0.00640 0.00463 0.01897 0.02361 2.78774 R5 2.56212 -0.01024 -0.00520 -0.02700 -0.03220 2.52992 R6 2.06490 -0.00172 -0.00087 -0.00594 -0.00681 2.05809 R7 2.56260 -0.00700 -0.00192 -0.01586 -0.01780 2.54480 R8 2.56245 -0.00694 -0.00192 -0.01573 -0.01767 2.54478 R9 2.06503 -0.00175 -0.00086 -0.00602 -0.00688 2.05815 R10 2.73517 0.00359 0.00355 0.01092 0.01444 2.74961 R11 2.06450 -0.00166 -0.00085 -0.00572 -0.00657 2.05793 R12 2.06441 -0.00165 -0.00086 -0.00568 -0.00654 2.05787 R13 2.02640 0.00329 0.00027 0.00945 0.00972 2.03612 R14 2.03058 0.00178 0.00052 0.00536 0.00587 2.03646 R15 2.02643 0.00327 0.00027 0.00941 0.00968 2.03611 R16 2.03060 0.00176 0.00052 0.00531 0.00583 2.03643 A1 2.05081 -0.00096 -0.00179 -0.00518 -0.00691 2.04391 A2 2.16175 -0.00567 0.00501 -0.02037 -0.01539 2.14636 A3 2.07062 0.00663 -0.00322 0.02555 0.02229 2.09292 A4 2.04994 -0.00083 -0.00169 -0.00457 -0.00620 2.04374 A5 2.16238 -0.00575 0.00493 -0.02078 -0.01588 2.14650 A6 2.07087 0.00659 -0.00324 0.02535 0.02208 2.09295 A7 2.06276 -0.00297 -0.00048 -0.01800 -0.01848 2.04428 A8 2.12146 0.00176 0.00111 0.00896 0.01006 2.13153 A9 2.09897 0.00121 -0.00063 0.00904 0.00841 2.10738 A10 2.12177 0.00171 0.00107 0.00872 0.00979 2.13156 A11 2.06250 -0.00294 -0.00044 -0.01782 -0.01826 2.04424 A12 2.09891 0.00123 -0.00063 0.00910 0.00847 2.10738 A13 2.11130 -0.00086 0.00063 -0.00405 -0.00347 2.10783 A14 2.10132 0.00264 -0.00027 0.01641 0.01617 2.11749 A15 2.07057 -0.00178 -0.00037 -0.01236 -0.01270 2.05787 A16 2.11108 -0.00083 0.00067 -0.00388 -0.00328 2.10781 A17 2.10156 0.00260 -0.00029 0.01622 0.01596 2.11751 A18 2.07054 -0.00178 -0.00038 -0.01233 -0.01268 2.05786 A19 2.10672 0.00430 0.00050 0.02835 0.02885 2.13557 A20 2.12809 0.00179 0.00215 0.01323 0.01538 2.14346 A21 2.04838 -0.00609 -0.00266 -0.04157 -0.04423 2.00415 A22 2.10674 0.00430 0.00051 0.02833 0.02884 2.13557 A23 2.12820 0.00177 0.00216 0.01312 0.01528 2.14349 A24 2.04825 -0.00607 -0.00266 -0.04146 -0.04412 2.00412 D1 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 D2 3.14154 0.00000 0.00000 0.00005 0.00005 3.14158 D3 3.14156 0.00000 0.00000 0.00009 0.00009 -3.14153 D4 -0.00010 0.00000 0.00000 0.00011 0.00012 0.00002 D5 3.14138 0.00000 0.00001 0.00016 0.00016 3.14154 D6 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D7 -0.00018 0.00000 0.00000 0.00010 0.00010 -0.00008 D8 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D9 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D10 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D11 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D12 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D13 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D14 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14153 D15 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D16 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D17 -3.14120 -0.00001 -0.00001 -0.00032 -0.00033 -3.14153 D18 0.00041 -0.00001 -0.00001 -0.00034 -0.00035 0.00006 D19 0.00033 -0.00001 -0.00001 -0.00030 -0.00031 0.00002 D20 -3.14125 -0.00001 -0.00001 -0.00032 -0.00033 -3.14158 D21 0.00008 0.00000 0.00000 -0.00007 -0.00008 0.00001 D22 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D23 -3.14136 0.00000 -0.00001 -0.00022 -0.00023 -3.14159 D24 0.00015 0.00000 0.00000 -0.00012 -0.00013 0.00003 D25 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D26 3.14143 0.00000 0.00001 0.00016 0.00017 -3.14159 D27 -3.14159 0.00000 -0.00001 -0.00010 -0.00011 3.14149 D28 -0.00015 0.00000 0.00000 0.00011 0.00012 -0.00004 D29 -0.00005 0.00000 0.00001 0.00010 0.00010 0.00005 D30 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 -3.14149 0.00000 -0.00001 -0.00012 -0.00012 3.14158 D32 0.00019 0.00000 -0.00001 -0.00021 -0.00022 -0.00003 Item Value Threshold Converged? Maximum Force 0.010433 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.094425 0.001800 NO RMS Displacement 0.022390 0.001200 NO Predicted change in Energy=-1.545892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.519379 -0.436980 0.040402 2 6 0 -5.271630 0.847728 0.040687 3 1 0 -2.495943 -1.293139 0.040010 4 6 0 -3.046608 -0.353515 0.040171 5 6 0 -4.477882 2.091190 0.040667 6 6 0 -3.131277 2.081269 0.040377 7 6 0 -2.396129 0.825613 0.040155 8 1 0 -5.027736 3.031323 0.040933 9 1 0 -2.558303 3.007356 0.040368 10 1 0 -1.308140 0.871989 0.039959 11 6 0 -6.608992 0.909263 0.040905 12 1 0 -7.143235 1.844955 0.041051 13 1 0 -7.233956 0.031344 0.040944 14 6 0 -5.120318 -1.633282 0.040320 15 1 0 -4.565887 -2.557149 0.040071 16 1 0 -6.191766 -1.748561 0.040473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488743 0.000000 3 H 2.197111 3.505389 0.000000 4 C 1.475134 2.528578 1.089094 0.000000 5 C 2.528511 1.475207 3.921959 2.832865 0.000000 6 C 2.875483 2.470372 3.433697 2.436255 1.346641 7 C 2.470290 2.875586 2.121102 1.346649 2.436263 8 H 3.505361 2.197174 5.011083 3.921989 1.089124 9 H 3.963492 3.467872 4.300948 3.396159 2.127003 10 H 3.467774 3.963565 2.469546 2.127000 3.396132 11 C 2.485730 1.338776 4.665591 3.779575 2.436921 12 H 3.477334 2.120700 5.607581 4.649261 2.676703 13 H 2.754679 2.125371 4.919656 4.204996 3.440771 14 C 1.338755 2.485620 2.646326 2.436817 3.779473 15 H 2.120679 3.477249 2.425363 2.676605 4.649172 16 H 2.125352 2.754516 3.723776 3.440664 4.204888 6 7 8 9 10 6 C 0.000000 7 C 1.455030 0.000000 8 H 2.121123 3.433732 0.000000 9 H 1.089007 2.187762 2.469549 0.000000 10 H 2.187735 1.088977 4.300944 2.474409 0.000000 11 C 3.669891 4.213693 2.646415 4.561806 5.300983 12 H 4.018912 4.855314 2.425450 4.729987 5.915657 13 H 4.586302 4.902594 3.723880 5.542416 5.985146 14 C 4.213570 3.669792 4.665524 5.300891 4.561698 15 H 4.855206 4.018822 5.607524 5.915582 4.729895 16 H 4.902467 4.586199 4.919579 5.985047 5.542299 11 12 13 14 15 11 C 0.000000 12 H 1.077468 0.000000 13 H 1.077646 1.815879 0.000000 14 C 2.946300 4.023721 2.690436 0.000000 15 H 4.023716 5.101103 3.717376 1.077462 0.000000 16 H 2.690372 3.717345 2.062576 1.077631 1.815846 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624601 0.744417 -0.000019 2 6 0 -0.624806 -0.744326 -0.000027 3 1 0 0.689149 2.505485 -0.000077 4 6 0 0.688590 1.416391 -0.000036 5 6 0 0.688378 -1.416475 -0.000006 6 6 0 1.845510 -0.727642 0.000047 7 6 0 1.845630 0.727388 -0.000001 8 1 0 0.688776 -2.505598 -0.000070 9 1 0 2.807831 -1.237420 0.000061 10 1 0 2.808011 1.236989 0.000010 11 6 0 -1.747886 -1.473033 -0.000004 12 1 0 -1.736259 -2.550438 0.000049 13 1 0 -2.730743 -1.031090 -0.000033 14 6 0 -1.747563 1.473267 0.000034 15 1 0 -1.735794 2.550664 0.000081 16 1 0 -2.730477 1.031486 0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2142476 2.3647256 1.3624037 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7939255457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000141 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876218213848E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004934684 0.006569563 0.000000576 2 6 0.008167673 0.001143023 -0.000003534 3 1 -0.001154229 -0.001168744 0.000000160 4 6 -0.000657706 0.000984764 0.000000818 5 6 0.000487715 -0.001072576 0.000001626 6 6 -0.000337218 0.001782051 0.000005637 7 6 0.001376403 -0.001165348 -0.000004864 8 1 -0.001575894 -0.000448784 -0.000002143 9 1 0.001025562 -0.000519501 -0.000001454 10 1 0.000063505 0.001147779 0.000000942 11 6 -0.002727957 -0.000166298 0.000001104 12 1 -0.002812123 -0.000044234 0.000001462 13 1 -0.002700734 0.000167878 -0.000000105 14 6 -0.001492270 -0.002335447 -0.000001158 15 1 -0.001412731 -0.002435982 0.000000850 16 1 -0.001184681 -0.002438143 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.008167673 RMS 0.002033813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008278192 RMS 0.001673342 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-03 DEPred=-1.55D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5536D-01 Trust test= 1.04D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.01875 0.01903 0.02035 0.02047 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02133 Eigenvalues --- 0.02165 0.02212 0.02302 0.10323 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16097 0.22000 0.22275 0.24448 0.25000 Eigenvalues --- 0.27529 0.33583 0.33646 0.33668 0.33687 Eigenvalues --- 0.36141 0.37230 0.37230 0.37247 0.39919 Eigenvalues --- 0.40788 0.41101 0.45389 0.47153 0.48603 Eigenvalues --- 0.50162 0.62542 RFO step: Lambda=-6.11751561D-04 EMin= 1.82168789D-02 Quartic linear search produced a step of 0.02550. Iteration 1 RMS(Cart)= 0.00996549 RMS(Int)= 0.00006662 Iteration 2 RMS(Cart)= 0.00007172 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81332 -0.00019 -0.00020 0.00187 0.00167 2.81499 R2 2.78760 -0.00091 0.00061 0.00250 0.00310 2.79070 R3 2.52988 0.00828 -0.00083 0.01196 0.01113 2.54101 R4 2.78774 -0.00096 0.00060 0.00237 0.00297 2.79071 R5 2.52992 0.00823 -0.00082 0.01190 0.01108 2.54100 R6 2.05809 0.00042 -0.00017 0.00006 -0.00011 2.05798 R7 2.54480 0.00127 -0.00045 -0.00031 -0.00077 2.54403 R8 2.54478 0.00127 -0.00045 -0.00030 -0.00075 2.54403 R9 2.05815 0.00041 -0.00018 0.00001 -0.00017 2.05798 R10 2.74961 0.00116 0.00037 0.00606 0.00643 2.75604 R11 2.05793 0.00010 -0.00017 -0.00086 -0.00103 2.05690 R12 2.05787 0.00011 -0.00017 -0.00082 -0.00098 2.05689 R13 2.03612 0.00136 0.00025 0.00485 0.00510 2.04122 R14 2.03646 0.00143 0.00015 0.00470 0.00485 2.04130 R15 2.03611 0.00136 0.00025 0.00487 0.00511 2.04122 R16 2.03643 0.00144 0.00015 0.00472 0.00487 2.04129 A1 2.04391 0.00024 -0.00018 -0.00129 -0.00146 2.04244 A2 2.14636 -0.00082 -0.00039 -0.00248 -0.00287 2.14349 A3 2.09292 0.00058 0.00057 0.00376 0.00433 2.09725 A4 2.04374 0.00027 -0.00016 -0.00104 -0.00120 2.04254 A5 2.14650 -0.00084 -0.00041 -0.00264 -0.00305 2.14345 A6 2.09295 0.00057 0.00056 0.00368 0.00425 2.09719 A7 2.04428 -0.00176 -0.00047 -0.01302 -0.01349 2.03079 A8 2.13153 0.00026 0.00026 0.00290 0.00316 2.13468 A9 2.10738 0.00150 0.00021 0.01013 0.01034 2.11772 A10 2.13156 0.00026 0.00025 0.00283 0.00308 2.13464 A11 2.04424 -0.00176 -0.00047 -0.01297 -0.01344 2.03080 A12 2.10738 0.00150 0.00022 0.01014 0.01036 2.11774 A13 2.10783 -0.00051 -0.00009 -0.00172 -0.00181 2.10602 A14 2.11749 0.00143 0.00041 0.00983 0.01024 2.12773 A15 2.05787 -0.00092 -0.00032 -0.00811 -0.00843 2.04944 A16 2.10781 -0.00051 -0.00008 -0.00168 -0.00176 2.10604 A17 2.11751 0.00143 0.00041 0.00978 0.01019 2.12770 A18 2.05786 -0.00092 -0.00032 -0.00810 -0.00842 2.04944 A19 2.13557 0.00179 0.00074 0.01462 0.01536 2.15093 A20 2.14346 0.00145 0.00039 0.01179 0.01218 2.15565 A21 2.00415 -0.00323 -0.00113 -0.02641 -0.02754 1.97661 A22 2.13557 0.00179 0.00074 0.01463 0.01536 2.15094 A23 2.14349 0.00145 0.00039 0.01178 0.01217 2.15565 A24 2.00412 -0.00323 -0.00113 -0.02640 -0.02753 1.97659 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D4 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D5 3.14154 0.00000 0.00000 0.00003 0.00004 3.14158 D6 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D7 -0.00008 0.00000 0.00000 0.00003 0.00004 -0.00004 D8 3.14152 0.00000 0.00000 0.00001 0.00001 3.14152 D9 3.14155 0.00000 0.00000 0.00004 0.00004 3.14158 D10 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D14 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D15 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D16 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D17 -3.14153 0.00000 -0.00001 -0.00011 -0.00012 3.14154 D18 0.00006 0.00000 -0.00001 -0.00009 -0.00010 -0.00004 D19 0.00002 0.00000 -0.00001 -0.00007 -0.00008 -0.00006 D20 -3.14158 0.00000 -0.00001 -0.00005 -0.00006 3.14155 D21 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D23 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D24 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 D25 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D26 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D27 3.14149 0.00000 0.00000 0.00006 0.00006 3.14154 D28 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D29 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D30 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.008278 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.037209 0.001800 NO RMS Displacement 0.009967 0.001200 NO Predicted change in Energy=-3.086713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.514263 -0.434516 0.040395 2 6 0 -5.266853 0.851017 0.040664 3 1 0 -2.500759 -1.295103 0.039981 4 6 0 -3.039969 -0.348927 0.040166 5 6 0 -4.470664 2.094787 0.040659 6 6 0 -3.124442 2.087289 0.040395 7 6 0 -2.387592 0.828687 0.040151 8 1 0 -5.031861 3.028090 0.040887 9 1 0 -2.543960 3.008046 0.040392 10 1 0 -1.300550 0.884185 0.039963 11 6 0 -6.610248 0.908839 0.040899 12 1 0 -7.162926 1.836907 0.041143 13 1 0 -7.244785 0.034642 0.040876 14 6 0 -5.121393 -1.634294 0.040322 15 1 0 -4.582626 -2.570505 0.040120 16 1 0 -6.194291 -1.759739 0.040483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489626 0.000000 3 H 2.189705 3.501015 0.000000 4 C 1.476777 2.529600 1.089035 0.000000 5 C 2.529678 1.476780 3.920699 2.831717 0.000000 6 C 2.879428 2.473519 3.439412 2.437679 1.346244 7 C 2.473543 2.879348 2.126804 1.346243 2.437663 8 H 3.501078 2.189718 5.009638 3.920698 1.089034 9 H 3.966526 3.473747 4.303366 3.393418 2.132189 10 H 3.473747 3.966441 2.487931 2.132168 3.393402 11 C 2.489529 1.344639 4.663181 3.785349 2.446281 12 H 3.489237 2.137070 5.616519 4.666545 2.704584 13 H 2.770534 2.139786 4.926865 4.222274 3.455422 14 C 1.344646 2.489564 2.642493 2.446323 3.785431 15 H 2.137083 3.489266 2.441478 2.704663 4.666635 16 H 2.139792 2.770593 3.722641 3.455450 4.222352 6 7 8 9 10 6 C 0.000000 7 C 1.458433 0.000000 8 H 2.126818 3.439408 0.000000 9 H 1.088463 2.184961 2.487981 0.000000 10 H 2.184957 1.088457 4.303371 2.461068 0.000000 11 C 3.679619 4.223417 2.642448 4.576174 5.309755 12 H 4.046238 4.880607 2.441384 4.765124 5.939286 13 H 4.603324 4.921670 3.722602 5.562273 6.004635 14 C 4.223505 3.679666 4.663243 5.309847 4.576196 15 H 4.880711 4.046317 5.616589 5.939393 4.765176 16 H 4.921747 4.603358 4.926921 6.004722 5.562286 11 12 13 14 15 11 C 0.000000 12 H 1.080168 0.000000 13 H 1.080212 1.804123 0.000000 14 C 2.946899 4.027044 2.700766 0.000000 15 H 4.027044 5.107174 3.724766 1.080168 0.000000 16 H 2.700801 3.724797 2.079264 1.080206 1.804108 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622857 0.744790 -0.000015 2 6 0 -0.622724 -0.744836 -0.000009 3 1 0 0.679833 2.504849 -0.000047 4 6 0 0.692626 1.415889 -0.000032 5 6 0 0.692817 -1.415829 -0.000001 6 6 0 1.850745 -0.729115 0.000029 7 6 0 1.850637 0.729318 0.000003 8 1 0 0.680132 -2.504789 -0.000027 9 1 0 2.816925 -1.230362 0.000036 10 1 0 2.816737 1.230706 0.000008 11 6 0 -1.752783 -1.473548 -0.000005 12 1 0 -1.760762 -2.553686 -0.000048 13 1 0 -2.742083 -1.039794 0.000029 14 6 0 -1.753022 1.473351 0.000027 15 1 0 -1.761161 2.553488 0.000030 16 1 0 -2.742261 1.039471 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2125517 2.3498891 1.3571632 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5628790741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873273152945E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868190 0.000598893 -0.000002933 2 6 0.000938222 0.000463507 0.000000421 3 1 -0.000080206 -0.000595352 0.000000692 4 6 -0.002598322 -0.000525017 -0.000001282 5 6 -0.001720130 -0.002017095 0.000000838 6 6 0.000281645 -0.000540149 0.000002917 7 6 -0.000334433 0.000510726 -0.000000564 8 1 -0.000557741 0.000220260 -0.000000771 9 1 0.000248132 -0.000007574 -0.000000902 10 1 0.000118876 0.000221512 0.000000100 11 6 0.002058818 0.000060641 0.000000793 12 1 0.000001981 -0.000519358 -0.000001537 13 1 -0.000104393 0.000359851 0.000000765 14 6 0.001069077 0.001777346 0.000002520 15 1 -0.000450076 0.000257515 -0.000000217 16 1 0.000260361 -0.000265706 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598322 RMS 0.000752949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754755 RMS 0.000663013 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-04 DEPred=-3.09D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 8.4853D-01 1.8267D-01 Trust test= 9.54D-01 RLast= 6.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.01875 0.01903 0.02037 0.02048 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02138 Eigenvalues --- 0.02168 0.02213 0.02304 0.08378 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16108 0.22000 0.22576 0.24448 0.25000 Eigenvalues --- 0.28638 0.33643 0.33646 0.33687 0.33743 Eigenvalues --- 0.36704 0.37230 0.37230 0.37277 0.39917 Eigenvalues --- 0.40619 0.43369 0.45389 0.47556 0.48601 Eigenvalues --- 0.51089 0.70306 RFO step: Lambda=-7.22495034D-05 EMin= 1.82165923D-02 Quartic linear search produced a step of -0.03668. Iteration 1 RMS(Cart)= 0.00296919 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81499 -0.00193 -0.00006 -0.00350 -0.00356 2.81142 R2 2.79070 -0.00275 -0.00011 -0.00563 -0.00574 2.78496 R3 2.54101 -0.00198 -0.00041 -0.00269 -0.00309 2.53792 R4 2.79071 -0.00275 -0.00011 -0.00565 -0.00576 2.78495 R5 2.54100 -0.00196 -0.00041 -0.00266 -0.00307 2.53793 R6 2.05798 0.00048 0.00000 0.00130 0.00131 2.05929 R7 2.54403 0.00035 0.00003 0.00061 0.00064 2.54467 R8 2.54403 0.00035 0.00003 0.00062 0.00064 2.54468 R9 2.05798 0.00048 0.00001 0.00129 0.00130 2.05928 R10 2.75604 -0.00035 -0.00024 0.00069 0.00045 2.75649 R11 2.05690 0.00013 0.00004 0.00016 0.00020 2.05710 R12 2.05689 0.00013 0.00004 0.00018 0.00022 2.05710 R13 2.04122 -0.00045 -0.00019 -0.00040 -0.00059 2.04063 R14 2.04130 -0.00023 -0.00018 0.00017 -0.00001 2.04129 R15 2.04122 -0.00045 -0.00019 -0.00040 -0.00059 2.04063 R16 2.04129 -0.00023 -0.00018 0.00018 0.00000 2.04129 A1 2.04244 0.00072 0.00005 0.00181 0.00186 2.04431 A2 2.14349 -0.00035 0.00011 -0.00082 -0.00072 2.14277 A3 2.09725 -0.00038 -0.00016 -0.00098 -0.00114 2.09611 A4 2.04254 0.00071 0.00004 0.00178 0.00183 2.04437 A5 2.14345 -0.00034 0.00011 -0.00083 -0.00072 2.14273 A6 2.09719 -0.00037 -0.00016 -0.00096 -0.00111 2.09608 A7 2.03079 -0.00012 0.00049 -0.00320 -0.00270 2.02808 A8 2.13468 -0.00051 -0.00012 -0.00157 -0.00168 2.13300 A9 2.11772 0.00063 -0.00038 0.00476 0.00439 2.12210 A10 2.13464 -0.00051 -0.00011 -0.00155 -0.00167 2.13297 A11 2.03080 -0.00012 0.00049 -0.00320 -0.00271 2.02810 A12 2.11774 0.00063 -0.00038 0.00475 0.00437 2.12212 A13 2.10602 -0.00020 0.00007 -0.00023 -0.00016 2.10585 A14 2.12773 0.00032 -0.00038 0.00278 0.00240 2.13013 A15 2.04944 -0.00012 0.00031 -0.00255 -0.00224 2.04720 A16 2.10604 -0.00021 0.00006 -0.00024 -0.00018 2.10587 A17 2.12770 0.00032 -0.00037 0.00278 0.00241 2.13011 A18 2.04944 -0.00012 0.00031 -0.00255 -0.00224 2.04720 A19 2.15093 0.00016 -0.00056 0.00318 0.00261 2.15354 A20 2.15565 0.00022 -0.00045 0.00338 0.00294 2.15858 A21 1.97661 -0.00038 0.00101 -0.00656 -0.00555 1.97106 A22 2.15094 0.00016 -0.00056 0.00317 0.00260 2.15354 A23 2.15565 0.00022 -0.00045 0.00338 0.00293 2.15859 A24 1.97659 -0.00038 0.00101 -0.00654 -0.00554 1.97106 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D4 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D5 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D6 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D8 3.14152 0.00000 0.00000 0.00003 0.00003 3.14156 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D13 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D14 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D15 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D16 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D18 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D19 -0.00006 0.00000 0.00000 0.00004 0.00005 -0.00001 D20 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D21 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D25 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D26 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D27 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D32 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.010977 0.001800 NO RMS Displacement 0.002971 0.001200 NO Predicted change in Energy=-3.660396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512504 -0.432384 0.040386 2 6 0 -5.264149 0.851518 0.040664 3 1 0 -2.505855 -1.298927 0.039967 4 6 0 -3.041087 -0.349700 0.040149 5 6 0 -4.471883 2.094177 0.040664 6 6 0 -3.125319 2.086904 0.040415 7 6 0 -2.388343 0.828099 0.040149 8 1 0 -5.037670 3.025509 0.040872 9 1 0 -2.542726 3.006451 0.040403 10 1 0 -1.301315 0.886039 0.039966 11 6 0 -6.605962 0.908299 0.040905 12 1 0 -7.161573 1.834249 0.041117 13 1 0 -7.242429 0.035512 0.040897 14 6 0 -5.119751 -1.630266 0.040333 15 1 0 -4.584247 -2.567989 0.040125 16 1 0 -6.192368 -1.758090 0.040482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487741 0.000000 3 H 2.185758 3.497513 0.000000 4 C 1.473739 2.526842 1.089728 0.000000 5 C 2.526887 1.473732 3.921534 2.831910 0.000000 6 C 2.875951 2.469974 3.442033 2.438059 1.346584 7 C 2.469996 2.875901 2.130270 1.346583 2.438051 8 H 3.497545 2.185756 5.011071 3.921527 1.089722 9 H 3.963031 3.471294 4.305536 3.392950 2.133985 10 H 3.471307 3.962984 2.494993 2.133976 3.392949 11 C 2.485959 1.343014 4.656471 3.780330 2.441434 12 H 3.486430 2.136816 5.611819 4.663480 2.702220 13 H 2.769732 2.139967 4.920961 4.218965 3.451670 14 C 1.343008 2.485981 2.634813 2.441454 3.780372 15 H 2.136810 3.486444 2.435207 2.702249 4.663520 16 H 2.139962 2.769774 3.714997 3.451686 4.219008 6 7 8 9 10 6 C 0.000000 7 C 1.458672 0.000000 8 H 2.130273 3.442026 0.000000 9 H 1.088568 2.183815 2.495017 0.000000 10 H 2.183819 1.088571 4.305540 2.457081 0.000000 11 C 3.674777 4.218381 2.634790 4.572979 5.304694 12 H 4.044155 4.878121 2.435173 4.765271 5.936475 13 H 4.599870 4.918368 3.714976 5.560008 6.001685 14 C 4.218426 3.674800 4.656499 5.304735 4.572991 15 H 4.878166 4.044183 5.611846 5.936514 4.765286 16 H 4.918412 4.599889 4.920991 6.001728 5.560019 11 12 13 14 15 11 C 0.000000 12 H 1.079856 0.000000 13 H 1.080207 1.800554 0.000000 14 C 2.941621 4.021431 2.698254 0.000000 15 H 4.021431 5.101207 3.720772 1.079856 0.000000 16 H 2.698276 3.720788 2.078374 1.080206 1.800552 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620904 0.743858 -0.000007 2 6 0 -0.620825 -0.743883 -0.000006 3 1 0 0.672917 2.505553 -0.000038 4 6 0 0.690650 1.415970 -0.000017 5 6 0 0.690748 -1.415940 -0.000001 6 6 0 1.849106 -0.729284 0.000012 7 6 0 1.849050 0.729388 0.000004 8 1 0 0.673072 -2.505518 -0.000003 9 1 0 2.816481 -1.228449 0.000028 10 1 0 2.816387 1.228632 0.000005 11 6 0 -1.750068 -1.470861 -0.000007 12 1 0 -1.761683 -2.550655 -0.000015 13 1 0 -2.740307 -1.039269 0.000012 14 6 0 -1.750189 1.470760 0.000014 15 1 0 -1.761874 2.550553 0.000020 16 1 0 -2.740401 1.039106 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175554 2.3557980 1.3600269 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6661824591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872928573486E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345179 0.000847762 -0.000000609 2 6 0.000886979 -0.000119053 0.000000402 3 1 0.000275263 -0.000049063 -0.000000214 4 6 -0.000306348 -0.000138703 -0.000000169 5 6 -0.000261529 -0.000202979 0.000000038 6 6 0.000159325 -0.000312272 -0.000000546 7 6 -0.000192786 0.000291810 0.000001050 8 1 0.000090746 0.000266018 -0.000000008 9 1 -0.000014317 0.000047014 0.000000226 10 1 0.000033182 -0.000034637 -0.000000162 11 6 -0.000765036 0.000017702 -0.000000728 12 1 0.000063326 -0.000148908 -0.000000096 13 1 0.000039374 0.000099387 0.000000733 14 6 -0.000360099 -0.000677994 -0.000000583 15 1 -0.000098575 0.000128045 0.000000310 16 1 0.000105317 -0.000014130 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886979 RMS 0.000270744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662896 RMS 0.000139783 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-05 DEPred=-3.66D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0733D-02 Trust test= 9.41D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01822 0.01875 0.01903 0.02038 0.02048 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02139 Eigenvalues --- 0.02169 0.02214 0.02304 0.09155 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16101 Eigenvalues --- 0.16669 0.21945 0.22000 0.24449 0.25000 Eigenvalues --- 0.28676 0.33020 0.33644 0.33646 0.33687 Eigenvalues --- 0.36073 0.37230 0.37230 0.37231 0.39920 Eigenvalues --- 0.40479 0.40988 0.45389 0.47703 0.48600 Eigenvalues --- 0.51642 0.76161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.26990348D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94380 0.05620 Iteration 1 RMS(Cart)= 0.00061082 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81142 -0.00014 0.00020 -0.00074 -0.00054 2.81088 R2 2.78496 -0.00007 0.00032 -0.00085 -0.00053 2.78443 R3 2.53792 0.00066 0.00017 0.00095 0.00113 2.53905 R4 2.78495 -0.00006 0.00032 -0.00084 -0.00052 2.78443 R5 2.53793 0.00066 0.00017 0.00095 0.00112 2.53905 R6 2.05929 0.00018 -0.00007 0.00063 0.00056 2.05985 R7 2.54467 0.00001 -0.00004 0.00017 0.00013 2.54481 R8 2.54468 0.00001 -0.00004 0.00017 0.00013 2.54481 R9 2.05928 0.00018 -0.00007 0.00064 0.00057 2.05984 R10 2.75649 -0.00026 -0.00003 -0.00076 -0.00079 2.75570 R11 2.05710 0.00003 -0.00001 0.00016 0.00015 2.05724 R12 2.05710 0.00003 -0.00001 0.00015 0.00014 2.05724 R13 2.04063 -0.00016 0.00003 -0.00060 -0.00057 2.04007 R14 2.04129 -0.00010 0.00000 -0.00039 -0.00039 2.04090 R15 2.04063 -0.00016 0.00003 -0.00060 -0.00057 2.04007 R16 2.04129 -0.00010 0.00000 -0.00039 -0.00039 2.04090 A1 2.04431 0.00006 -0.00010 0.00048 0.00038 2.04468 A2 2.14277 -0.00010 0.00004 -0.00039 -0.00035 2.14242 A3 2.09611 0.00004 0.00006 -0.00010 -0.00003 2.09608 A4 2.04437 0.00005 -0.00010 0.00043 0.00033 2.04470 A5 2.14273 -0.00010 0.00004 -0.00036 -0.00032 2.14241 A6 2.09608 0.00005 0.00006 -0.00007 -0.00001 2.09607 A7 2.02808 0.00028 0.00015 0.00167 0.00182 2.02990 A8 2.13300 -0.00012 0.00009 -0.00077 -0.00068 2.13232 A9 2.12210 -0.00016 -0.00025 -0.00089 -0.00114 2.12096 A10 2.13297 -0.00012 0.00009 -0.00075 -0.00066 2.13231 A11 2.02810 0.00028 0.00015 0.00166 0.00181 2.02991 A12 2.12212 -0.00016 -0.00025 -0.00090 -0.00115 2.12097 A13 2.10585 0.00007 0.00001 0.00031 0.00032 2.10617 A14 2.13013 -0.00007 -0.00014 -0.00043 -0.00056 2.12957 A15 2.04720 0.00000 0.00013 0.00012 0.00024 2.04744 A16 2.10587 0.00007 0.00001 0.00030 0.00031 2.10618 A17 2.13011 -0.00007 -0.00014 -0.00042 -0.00055 2.12956 A18 2.04720 0.00000 0.00013 0.00012 0.00024 2.04744 A19 2.15354 0.00001 -0.00015 -0.00014 -0.00028 2.15325 A20 2.15858 0.00002 -0.00017 0.00005 -0.00012 2.15847 A21 1.97106 -0.00003 0.00031 0.00009 0.00040 1.97146 A22 2.15354 0.00001 -0.00015 -0.00014 -0.00029 2.15325 A23 2.15859 0.00002 -0.00016 0.00005 -0.00012 2.15847 A24 1.97106 -0.00003 0.00031 0.00009 0.00040 1.97146 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14157 D4 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 3.14156 0.00000 0.00000 0.00002 0.00001 3.14157 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D24 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.002815 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-2.034248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512289 -0.432083 0.040376 2 6 0 -5.263807 0.851559 0.040657 3 1 0 -2.504365 -1.298658 0.039958 4 6 0 -3.041122 -0.349951 0.040143 5 6 0 -4.472117 2.094257 0.040658 6 6 0 -3.125483 2.086558 0.040416 7 6 0 -2.388713 0.828115 0.040155 8 1 0 -5.036694 3.026674 0.040866 9 1 0 -2.543076 3.006314 0.040413 10 1 0 -1.301596 0.885800 0.039976 11 6 0 -6.606234 0.907917 0.040902 12 1 0 -7.161736 1.833584 0.041111 13 1 0 -7.242185 0.035012 0.040919 14 6 0 -5.120204 -1.630297 0.040327 15 1 0 -4.584891 -2.567784 0.040129 16 1 0 -6.192671 -1.757614 0.040490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487453 0.000000 3 H 2.186941 3.498278 0.000000 4 C 1.473458 2.526649 1.090024 0.000000 5 C 2.526660 1.473457 3.922234 2.832296 0.000000 6 C 2.875202 2.469343 3.441726 2.437969 1.346655 7 C 2.469347 2.875190 2.129915 1.346654 2.437968 8 H 3.498286 2.186940 5.012104 3.922232 1.090022 9 H 3.962370 3.470641 4.305146 3.393017 2.133787 10 H 3.470644 3.962359 2.493694 2.133784 3.393018 11 C 2.486002 1.343609 4.657714 3.780510 2.441692 12 H 3.486089 2.136939 5.612668 4.663398 2.702222 13 H 2.769568 2.140263 4.921952 4.218664 3.451633 14 C 1.343606 2.486006 2.636778 2.441693 3.780519 15 H 2.136934 3.486091 2.437062 2.702222 4.663405 16 H 2.140261 2.769580 3.716752 3.451634 4.218675 6 7 8 9 10 6 C 0.000000 7 C 1.458256 0.000000 8 H 2.129917 3.441725 0.000000 9 H 1.088645 2.183662 2.493701 0.000000 10 H 2.183664 1.088646 4.305149 2.457205 0.000000 11 C 3.674890 4.218276 2.636776 4.573021 5.304684 12 H 4.044172 4.877778 2.437061 4.765219 5.936290 13 H 4.599573 4.917845 3.716750 5.559699 6.001203 14 C 4.218284 3.674892 4.657720 5.304691 4.573020 15 H 4.877784 4.044172 5.612672 5.936293 4.765215 16 H 4.917856 4.599575 4.921961 6.001213 5.559699 11 12 13 14 15 11 C 0.000000 12 H 1.079556 0.000000 13 H 1.079998 1.800370 0.000000 14 C 2.941227 4.020736 2.697417 0.000000 15 H 4.020737 5.100212 3.719645 1.079556 0.000000 16 H 2.697423 3.719649 2.077255 1.079998 1.800370 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620446 0.743724 -0.000001 2 6 0 -0.620429 -0.743729 -0.000003 3 1 0 0.674505 2.506055 -0.000031 4 6 0 0.690630 1.416150 -0.000013 5 6 0 0.690651 -1.416146 0.000004 6 6 0 1.848871 -0.729118 0.000010 7 6 0 1.848858 0.729139 -0.000002 8 1 0 0.674537 -2.506049 0.000001 9 1 0 2.816178 -1.228583 0.000020 10 1 0 2.816157 1.228622 -0.000004 11 6 0 -1.750433 -1.470623 -0.000008 12 1 0 -1.762126 -2.550116 -0.000014 13 1 0 -2.740276 -1.038642 -0.000016 14 6 0 -1.750456 1.470603 0.000015 15 1 0 -1.762159 2.550096 0.000011 16 1 0 -2.740294 1.038613 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178654 2.3558424 1.3600971 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6674298540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905928693E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007597 0.000020501 0.000000016 2 6 0.000006440 -0.000017465 -0.000000350 3 1 0.000054823 0.000017998 -0.000000185 4 6 -0.000088114 -0.000121936 -0.000000019 5 6 -0.000146486 -0.000018715 0.000000058 6 6 0.000087052 -0.000033981 0.000000220 7 6 0.000013976 0.000093437 -0.000000156 8 1 0.000042182 0.000039630 -0.000000234 9 1 0.000005110 0.000022284 0.000000014 10 1 0.000021526 -0.000006123 0.000000102 11 6 0.000025708 -0.000009506 0.000000826 12 1 -0.000003253 -0.000040123 -0.000000280 13 1 -0.000004191 0.000033329 -0.000000247 14 6 0.000002676 0.000024054 0.000000824 15 1 -0.000036663 0.000016592 -0.000000311 16 1 0.000026812 -0.000019978 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146486 RMS 0.000040170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083463 RMS 0.000023595 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.26D-06 DEPred=-2.03D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-03 DXNew= 8.4853D-01 1.2616D-02 Trust test= 1.11D+00 RLast= 4.21D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01822 0.01875 0.01903 0.02038 0.02048 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02138 Eigenvalues --- 0.02168 0.02214 0.02304 0.09464 0.13971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16103 0.21736 0.22000 0.24449 0.25000 Eigenvalues --- 0.28502 0.32810 0.33646 0.33687 0.33752 Eigenvalues --- 0.35714 0.37230 0.37230 0.37236 0.39921 Eigenvalues --- 0.40671 0.41749 0.45389 0.46733 0.48600 Eigenvalues --- 0.53606 0.78188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.63164100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13674 -0.12946 -0.00729 Iteration 1 RMS(Cart)= 0.00019994 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 -0.00001 -0.00010 0.00004 -0.00006 2.81082 R2 2.78443 0.00001 -0.00011 0.00007 -0.00004 2.78439 R3 2.53905 -0.00002 0.00013 -0.00012 0.00001 2.53906 R4 2.78443 0.00001 -0.00011 0.00007 -0.00004 2.78439 R5 2.53905 -0.00002 0.00013 -0.00013 0.00000 2.53905 R6 2.05985 0.00001 0.00009 -0.00002 0.00007 2.05992 R7 2.54481 0.00008 0.00002 0.00019 0.00021 2.54502 R8 2.54481 0.00008 0.00002 0.00019 0.00021 2.54502 R9 2.05984 0.00001 0.00009 -0.00002 0.00007 2.05991 R10 2.75570 -0.00002 -0.00010 0.00003 -0.00008 2.75563 R11 2.05724 0.00002 0.00002 0.00006 0.00008 2.05733 R12 2.05724 0.00002 0.00002 0.00006 0.00008 2.05733 R13 2.04007 -0.00003 -0.00008 -0.00004 -0.00013 2.03994 R14 2.04090 -0.00002 -0.00005 -0.00004 -0.00009 2.04081 R15 2.04007 -0.00003 -0.00008 -0.00004 -0.00013 2.03994 R16 2.04090 -0.00002 -0.00005 -0.00004 -0.00009 2.04081 A1 2.04468 0.00002 0.00007 0.00003 0.00010 2.04478 A2 2.14242 -0.00003 -0.00005 -0.00008 -0.00013 2.14229 A3 2.09608 0.00001 -0.00001 0.00005 0.00003 2.09611 A4 2.04470 0.00002 0.00006 0.00002 0.00008 2.04478 A5 2.14241 -0.00003 -0.00005 -0.00007 -0.00012 2.14229 A6 2.09607 0.00001 -0.00001 0.00005 0.00004 2.09611 A7 2.02990 0.00007 0.00023 0.00029 0.00052 2.03042 A8 2.13232 -0.00002 -0.00010 -0.00004 -0.00014 2.13218 A9 2.12096 -0.00005 -0.00012 -0.00025 -0.00038 2.12059 A10 2.13231 -0.00002 -0.00010 -0.00003 -0.00013 2.13218 A11 2.02991 0.00007 0.00023 0.00029 0.00051 2.03042 A12 2.12097 -0.00005 -0.00013 -0.00025 -0.00038 2.12059 A13 2.10617 0.00000 0.00004 0.00001 0.00005 2.10622 A14 2.12957 -0.00001 -0.00006 -0.00003 -0.00009 2.12948 A15 2.04744 0.00001 0.00002 0.00002 0.00004 2.04748 A16 2.10618 0.00000 0.00004 0.00001 0.00005 2.10622 A17 2.12956 -0.00001 -0.00006 -0.00003 -0.00008 2.12948 A18 2.04744 0.00001 0.00002 0.00002 0.00004 2.04748 A19 2.15325 0.00002 -0.00002 0.00012 0.00010 2.15336 A20 2.15847 0.00002 0.00001 0.00011 0.00011 2.15858 A21 1.97146 -0.00003 0.00001 -0.00023 -0.00022 1.97125 A22 2.15325 0.00002 -0.00002 0.00012 0.00010 2.15336 A23 2.15847 0.00002 0.00001 0.00011 0.00011 2.15858 A24 1.97146 -0.00003 0.00001 -0.00023 -0.00022 1.97125 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D6 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D13 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.000258D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4735 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3467 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.3467 -DE/DX = 0.0001 ! ! R9 R(5,8) 1.09 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4583 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0886 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0886 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1518 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7518 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.0964 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.1527 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7512 -DE/DX = 0.0 ! ! A6 A(5,2,11) 120.0961 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.3048 -DE/DX = 0.0001 ! ! A8 A(1,4,7) 122.1729 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.5222 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.1726 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.305 -DE/DX = 0.0001 ! ! A12 A(6,5,8) 121.5224 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.6749 -DE/DX = 0.0 ! ! A14 A(5,6,9) 122.0152 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.3099 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.6751 -DE/DX = 0.0 ! ! A17 A(4,7,10) 122.0149 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.31 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3724 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.671 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9565 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.3723 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.6712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9565 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0009 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.9992 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -179.9989 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9988 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.0012 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -0.0013 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 179.9987 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 180.0004 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 0.0005 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -180.0001 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -0.0001 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 180.0 -DE/DX = 0.0 ! ! D15 D(11,2,5,6) 180.0001 -DE/DX = 0.0 ! ! D16 D(11,2,5,8) 0.0002 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -180.0002 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) 0.0004 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) -0.0004 -DE/DX = 0.0 ! ! D20 D(5,2,11,13) 180.0002 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.0006 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -179.9995 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) -179.9995 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) 0.0004 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0006 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) 179.9997 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 179.9993 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.0004 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 0.0004 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.9995 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.9999 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512289 -0.432083 0.040376 2 6 0 -5.263807 0.851559 0.040657 3 1 0 -2.504365 -1.298658 0.039958 4 6 0 -3.041122 -0.349951 0.040143 5 6 0 -4.472117 2.094257 0.040658 6 6 0 -3.125483 2.086558 0.040416 7 6 0 -2.388713 0.828115 0.040155 8 1 0 -5.036694 3.026674 0.040866 9 1 0 -2.543076 3.006314 0.040413 10 1 0 -1.301596 0.885800 0.039976 11 6 0 -6.606234 0.907917 0.040902 12 1 0 -7.161736 1.833584 0.041111 13 1 0 -7.242185 0.035012 0.040919 14 6 0 -5.120204 -1.630297 0.040327 15 1 0 -4.584891 -2.567784 0.040129 16 1 0 -6.192671 -1.757614 0.040490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487453 0.000000 3 H 2.186941 3.498278 0.000000 4 C 1.473458 2.526649 1.090024 0.000000 5 C 2.526660 1.473457 3.922234 2.832296 0.000000 6 C 2.875202 2.469343 3.441726 2.437969 1.346655 7 C 2.469347 2.875190 2.129915 1.346654 2.437968 8 H 3.498286 2.186940 5.012104 3.922232 1.090022 9 H 3.962370 3.470641 4.305146 3.393017 2.133787 10 H 3.470644 3.962359 2.493694 2.133784 3.393018 11 C 2.486002 1.343609 4.657714 3.780510 2.441692 12 H 3.486089 2.136939 5.612668 4.663398 2.702222 13 H 2.769568 2.140263 4.921952 4.218664 3.451633 14 C 1.343606 2.486006 2.636778 2.441693 3.780519 15 H 2.136934 3.486091 2.437062 2.702222 4.663405 16 H 2.140261 2.769580 3.716752 3.451634 4.218675 6 7 8 9 10 6 C 0.000000 7 C 1.458256 0.000000 8 H 2.129917 3.441725 0.000000 9 H 1.088645 2.183662 2.493701 0.000000 10 H 2.183664 1.088646 4.305149 2.457205 0.000000 11 C 3.674890 4.218276 2.636776 4.573021 5.304684 12 H 4.044172 4.877778 2.437061 4.765219 5.936290 13 H 4.599573 4.917845 3.716750 5.559699 6.001203 14 C 4.218284 3.674892 4.657720 5.304691 4.573020 15 H 4.877784 4.044172 5.612672 5.936293 4.765215 16 H 4.917856 4.599575 4.921961 6.001213 5.559699 11 12 13 14 15 11 C 0.000000 12 H 1.079556 0.000000 13 H 1.079998 1.800370 0.000000 14 C 2.941227 4.020736 2.697417 0.000000 15 H 4.020737 5.100212 3.719645 1.079556 0.000000 16 H 2.697423 3.719649 2.077255 1.079998 1.800370 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620446 0.743724 -0.000001 2 6 0 -0.620429 -0.743729 -0.000003 3 1 0 0.674505 2.506055 -0.000031 4 6 0 0.690630 1.416150 -0.000013 5 6 0 0.690651 -1.416146 0.000004 6 6 0 1.848871 -0.729118 0.000010 7 6 0 1.848858 0.729139 -0.000002 8 1 0 0.674537 -2.506049 0.000001 9 1 0 2.816178 -1.228583 0.000020 10 1 0 2.816157 1.228622 -0.000004 11 6 0 -1.750433 -1.470623 -0.000008 12 1 0 -1.762126 -2.550116 -0.000014 13 1 0 -2.740276 -1.038642 -0.000016 14 6 0 -1.750456 1.470603 0.000015 15 1 0 -1.762159 2.550096 0.000011 16 1 0 -2.740294 1.038613 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178654 2.3558424 1.3600971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00942 -0.98692 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62562 -0.60219 -0.58932 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50336 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39636 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04230 0.09830 0.14373 Alpha virt. eigenvalues -- 0.14642 0.15759 0.17105 0.19250 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21792 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22518 0.22716 0.23028 0.23120 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937943 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169433 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365992 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843588 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841788 0.000000 0.000000 0.000000 14 C 0.000000 4.365994 0.000000 0.000000 15 H 0.000000 0.000000 0.843587 0.000000 16 H 0.000000 0.000000 0.000000 0.841788 Mulliken charges: 1 1 C 0.062059 2 C 0.062057 3 H 0.150735 4 C -0.169435 5 C -0.169433 6 C -0.138121 7 C -0.138120 8 H 0.150735 9 H 0.146130 10 H 0.146130 11 C -0.365992 12 H 0.156412 13 H 0.158212 14 C -0.365994 15 H 0.156413 16 H 0.158212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062059 2 C 0.062057 4 C -0.018701 5 C -0.018699 6 C 0.008010 7 C 0.008010 11 C -0.051368 14 C -0.051369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2466 Y= 0.0000 Z= 0.0000 Tot= 0.2466 N-N= 1.866674298540D+02 E-N=-3.231317849122D+02 KE=-2.480823949885D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8|WQT14|21-Feb-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.512289022,-0.4320832795,0.0403755986|C,-5.263807038 5,0.8515586279,0.0406573266|H,-2.5043650339,-1.2986578677,0.0399577412 |C,-3.0411221863,-0.3499510679,0.0401426612|C,-4.4721165608,2.09425743 67,0.0406575404|C,-3.1254831646,2.0865582891,0.0404164954|C,-2.3887126 761,0.8281148222,0.0401554569|H,-5.0366938801,3.0266741679,0.040866078 9|H,-2.5430758925,3.0063139655,0.0404125536|H,-1.3015955772,0.88579956 66,0.039975665|C,-6.6062336164,0.9079170957,0.0409015579|H,-7.16173565 32,1.8335836814,0.041111018|H,-7.2421846082,0.0350123244,0.0409190196| C,-5.1202036616,-1.6302967799,0.0403266403|H,-4.5848913564,-2.56778398 32,0.0401292162|H,-6.1926710023,-1.7576141891,0.0404897001||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=5.253e-009|RMSF=4.017e-005| Dipole=0.083711,0.0490098,-0.0000005|PG=C01 [X(C8H8)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 16:28:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.512289022,-0.4320832795,0.0403755986 C,0,-5.2638070385,0.8515586279,0.0406573266 H,0,-2.5043650339,-1.2986578677,0.0399577412 C,0,-3.0411221863,-0.3499510679,0.0401426612 C,0,-4.4721165608,2.0942574367,0.0406575404 C,0,-3.1254831646,2.0865582891,0.0404164954 C,0,-2.3887126761,0.8281148222,0.0401554569 H,0,-5.0366938801,3.0266741679,0.0408660789 H,0,-2.5430758925,3.0063139655,0.0404125536 H,0,-1.3015955772,0.8857995666,0.039975665 C,0,-6.6062336164,0.9079170957,0.0409015579 H,0,-7.1617356532,1.8335836814,0.041111018 H,0,-7.2421846082,0.0350123244,0.0409190196 C,0,-5.1202036616,-1.6302967799,0.0403266403 H,0,-4.5848913564,-2.5677839832,0.0401292162 H,0,-6.1926710023,-1.7576141891,0.0404897001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4735 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.09 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3467 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4583 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.1518 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.7518 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.0964 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.1527 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7512 calculate D2E/DX2 analytically ! ! A6 A(5,2,11) 120.0961 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.3048 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 122.1729 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.5222 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 122.1726 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.305 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.5224 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.6749 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 122.0152 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.3099 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.6751 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 122.0149 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.31 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.3724 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.671 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9565 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 123.3723 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 123.6712 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9565 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0009 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -179.9992 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -179.9989 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.9988 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.0012 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -0.0013 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 179.9987 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) -179.9996 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 179.9999 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -180.0 calculate D2E/DX2 analytically ! ! D15 D(11,2,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(11,2,5,8) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 179.9998 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D20 D(5,2,11,13) -179.9998 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,6) 0.0006 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,10) -179.9995 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,6) -179.9995 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,10) 0.0004 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) -0.0006 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,9) 179.9997 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,7) 179.9993 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,9) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,4) 0.0004 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -179.9995 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,4) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,10) 0.0002 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 -4.512289 -0.432083 0.040376 2 6 0 -5.263807 0.851559 0.040657 3 1 0 -2.504365 -1.298658 0.039958 4 6 0 -3.041122 -0.349951 0.040143 5 6 0 -4.472117 2.094257 0.040658 6 6 0 -3.125483 2.086558 0.040416 7 6 0 -2.388713 0.828115 0.040155 8 1 0 -5.036694 3.026674 0.040866 9 1 0 -2.543076 3.006314 0.040413 10 1 0 -1.301596 0.885800 0.039976 11 6 0 -6.606234 0.907917 0.040902 12 1 0 -7.161736 1.833584 0.041111 13 1 0 -7.242185 0.035012 0.040919 14 6 0 -5.120204 -1.630297 0.040327 15 1 0 -4.584891 -2.567784 0.040129 16 1 0 -6.192671 -1.757614 0.040490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487453 0.000000 3 H 2.186941 3.498278 0.000000 4 C 1.473458 2.526649 1.090024 0.000000 5 C 2.526660 1.473457 3.922234 2.832296 0.000000 6 C 2.875202 2.469343 3.441726 2.437969 1.346655 7 C 2.469347 2.875190 2.129915 1.346654 2.437968 8 H 3.498286 2.186940 5.012104 3.922232 1.090022 9 H 3.962370 3.470641 4.305146 3.393017 2.133787 10 H 3.470644 3.962359 2.493694 2.133784 3.393018 11 C 2.486002 1.343609 4.657714 3.780510 2.441692 12 H 3.486089 2.136939 5.612668 4.663398 2.702222 13 H 2.769568 2.140263 4.921952 4.218664 3.451633 14 C 1.343606 2.486006 2.636778 2.441693 3.780519 15 H 2.136934 3.486091 2.437062 2.702222 4.663405 16 H 2.140261 2.769580 3.716752 3.451634 4.218675 6 7 8 9 10 6 C 0.000000 7 C 1.458256 0.000000 8 H 2.129917 3.441725 0.000000 9 H 1.088645 2.183662 2.493701 0.000000 10 H 2.183664 1.088646 4.305149 2.457205 0.000000 11 C 3.674890 4.218276 2.636776 4.573021 5.304684 12 H 4.044172 4.877778 2.437061 4.765219 5.936290 13 H 4.599573 4.917845 3.716750 5.559699 6.001203 14 C 4.218284 3.674892 4.657720 5.304691 4.573020 15 H 4.877784 4.044172 5.612672 5.936293 4.765215 16 H 4.917856 4.599575 4.921961 6.001213 5.559699 11 12 13 14 15 11 C 0.000000 12 H 1.079556 0.000000 13 H 1.079998 1.800370 0.000000 14 C 2.941227 4.020736 2.697417 0.000000 15 H 4.020737 5.100212 3.719645 1.079556 0.000000 16 H 2.697423 3.719649 2.077255 1.079998 1.800370 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620446 0.743724 -0.000001 2 6 0 -0.620429 -0.743729 -0.000003 3 1 0 0.674505 2.506055 -0.000031 4 6 0 0.690630 1.416150 -0.000013 5 6 0 0.690651 -1.416146 0.000004 6 6 0 1.848871 -0.729118 0.000010 7 6 0 1.848858 0.729139 -0.000002 8 1 0 0.674537 -2.506049 0.000001 9 1 0 2.816178 -1.228583 0.000020 10 1 0 2.816157 1.228622 -0.000004 11 6 0 -1.750433 -1.470623 -0.000008 12 1 0 -1.762126 -2.550116 -0.000014 13 1 0 -2.740276 -1.038642 -0.000016 14 6 0 -1.750456 1.470603 0.000015 15 1 0 -1.762159 2.550096 0.000011 16 1 0 -2.740294 1.038613 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178654 2.3558424 1.3600971 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6674298540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\optmin_oxylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905928707E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00942 -0.98692 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62562 -0.60219 -0.58932 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50336 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39636 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04230 0.09830 0.14373 Alpha virt. eigenvalues -- 0.14642 0.15759 0.17105 0.19250 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21792 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22518 0.22716 0.23028 0.23120 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937943 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169433 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138120 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365992 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843588 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841788 0.000000 0.000000 0.000000 14 C 0.000000 4.365994 0.000000 0.000000 15 H 0.000000 0.000000 0.843587 0.000000 16 H 0.000000 0.000000 0.000000 0.841788 Mulliken charges: 1 1 C 0.062059 2 C 0.062057 3 H 0.150735 4 C -0.169435 5 C -0.169433 6 C -0.138120 7 C -0.138120 8 H 0.150735 9 H 0.146130 10 H 0.146130 11 C -0.365992 12 H 0.156412 13 H 0.158212 14 C -0.365994 15 H 0.156413 16 H 0.158212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062059 2 C 0.062057 4 C -0.018701 5 C -0.018699 6 C 0.008010 7 C 0.008010 11 C -0.051368 14 C -0.051369 APT charges: 1 1 C 0.072224 2 C 0.072217 3 H 0.172850 4 C -0.193692 5 C -0.193690 6 C -0.153139 7 C -0.153137 8 H 0.172850 9 H 0.178371 10 H 0.178370 11 C -0.463299 12 H 0.221122 13 H 0.165542 14 C -0.463303 15 H 0.221122 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072224 2 C 0.072217 4 C -0.020842 5 C -0.020840 6 C 0.025232 7 C 0.025234 11 C -0.076635 14 C -0.076638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2466 Y= 0.0000 Z= 0.0000 Tot= 0.2466 N-N= 1.866674298540D+02 E-N=-3.231317849084D+02 KE=-2.480823949942D+01 Exact polarizability: 107.308 0.000 101.887 0.000 0.000 13.023 Approx polarizability: 84.759 0.000 65.476 0.000 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2610 -2.2190 -0.9854 -0.0031 0.1734 0.1828 Low frequencies --- 5.3480 194.2841 337.1551 Diagonal vibrational polarizability: 2.6898335 2.6594388 10.8025681 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 -- 4.5909 194.2841 337.1551 Red. masses -- 3.1292 3.1729 2.5163 Frc consts -- 0.0000 0.0706 0.1685 IR Inten -- 0.0000 0.8172 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2257 410.9844 419.9135 Red. masses -- 2.0950 2.2780 2.9227 Frc consts -- 0.1841 0.2267 0.3036 IR Inten -- 0.0000 9.3554 2.0983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 13 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5361 553.9354 576.7306 Red. masses -- 4.7265 6.8547 1.0726 Frc consts -- 0.6245 1.2393 0.2102 IR Inten -- 0.4028 0.8619 12.3088 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 2 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 3 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 4 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 7 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 8 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 13 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 14 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 15 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 595.2637 707.7467 805.4163 Red. masses -- 1.1189 2.6633 1.2631 Frc consts -- 0.2336 0.7860 0.4827 IR Inten -- 0.0000 0.0000 72.9928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 4 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 8 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5869 836.6700 895.7556 Red. masses -- 5.9983 3.4537 1.5252 Frc consts -- 2.3624 1.4244 0.7210 IR Inten -- 1.9278 0.7550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 2 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 0.56 4 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 6 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 8 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 -0.56 9 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 -0.39 10 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 0.39 11 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 0.06 13 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 0.10 14 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.6149 954.2860 958.8582 Red. masses -- 1.5676 1.5647 1.4496 Frc consts -- 0.8364 0.8396 0.7853 IR Inten -- 5.9232 2.6699 0.0368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 2 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 3 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 4 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 5 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 8 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 9 1 -0.08 -0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 10 1 -0.08 0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 13 1 0.27 0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 16 1 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.6912 1029.3103 1036.8988 Red. masses -- 1.6673 1.3926 1.3613 Frc consts -- 0.9505 0.8693 0.8623 IR Inten -- 0.0000 0.0000 187.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 4 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1106 1163.5660 1194.4832 Red. masses -- 1.8787 1.4188 1.0639 Frc consts -- 1.3372 1.1317 0.8944 IR Inten -- 3.3466 16.1550 3.3874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 4 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 13 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.1617 1314.9818 1330.1672 Red. masses -- 1.3565 1.2514 1.1723 Frc consts -- 1.2854 1.2749 1.2221 IR Inten -- 0.0118 7.3765 33.1497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 28 29 30 A A A Frequencies -- 1354.6273 1378.1291 1414.7967 Red. masses -- 1.5132 1.7700 6.0163 Frc consts -- 1.6360 1.9807 7.0953 IR Inten -- 2.0859 4.0438 23.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 2 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 3 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 4 6 -0.08 -0.05 0.00 0.07 -0.01 0.00 -0.19 -0.13 0.00 5 6 0.08 -0.05 0.00 0.07 0.01 0.00 -0.19 0.13 0.00 6 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 7 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 8 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 9 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 10 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 12 1 0.35 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 13 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 14 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 15 1 -0.35 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 16 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1716.1010 1748.5605 1748.7624 Red. masses -- 10.1057 9.7317 9.4717 Frc consts -- 17.5348 17.5307 17.0662 IR Inten -- 0.2987 1.3461 0.8789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.35 -0.30 0.00 0.33 -0.19 0.00 2 6 -0.14 -0.08 0.00 0.37 0.31 0.00 -0.31 -0.17 0.00 3 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 4 6 0.40 -0.18 0.00 0.07 -0.07 0.00 0.22 -0.11 0.00 5 6 0.40 0.18 0.00 0.08 0.07 0.00 -0.21 -0.11 0.00 6 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 0.24 0.14 0.00 7 6 -0.31 0.30 0.00 -0.10 0.10 0.00 -0.25 0.14 0.00 8 1 -0.04 0.17 0.00 0.11 0.08 0.00 -0.03 -0.10 0.00 9 1 -0.22 -0.05 0.00 -0.09 0.01 0.00 0.04 -0.19 0.00 10 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 11 6 0.07 0.06 0.00 -0.32 -0.21 0.00 0.27 0.16 0.00 12 1 0.01 0.06 0.00 -0.02 -0.20 0.00 -0.03 0.16 0.00 13 1 0.03 -0.01 0.00 -0.18 0.10 0.00 0.16 -0.09 0.00 14 6 0.07 -0.06 0.00 -0.30 0.20 0.00 -0.29 0.18 0.00 15 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.18 0.00 16 1 0.03 0.01 0.00 -0.17 -0.09 0.00 -0.17 -0.10 0.00 34 35 36 A A A Frequencies -- 1766.2206 2726.8622 2726.9358 Red. masses -- 9.7893 1.0957 1.0942 Frc consts -- 17.9924 4.8001 4.7939 IR Inten -- 0.0414 42.8338 37.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 4 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 9 1 0.04 -0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 10 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 11 6 -0.18 -0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 0.02 -0.12 0.00 0.04 0.47 0.00 -0.04 -0.46 0.00 13 1 -0.10 0.04 0.00 -0.50 0.18 0.00 0.48 -0.18 0.00 14 6 0.18 -0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 16 1 0.10 0.04 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2745.0628 2748.6628 2755.7052 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7506 4.7597 4.8023 IR Inten -- 97.2398 38.7295 97.1959 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 4 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 7 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 8 1 0.01 0.54 0.00 -0.01 -0.61 0.00 -0.01 -0.44 0.00 9 1 0.39 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 10 1 -0.39 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.5377 2781.6769 2788.4458 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8640 4.8067 4.8310 IR Inten -- 191.4249 238.9492 114.7684 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 9 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 12 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 13 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 14 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.85044 766.070421326.92086 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.11306 0.06527 Rotational constants (GHZ): 3.21787 2.35584 1.36010 Zero-point vibrational energy 325779.1 (Joules/Mol) 77.86307 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.61 279.53 485.09 555.69 591.31 (Kelvin) 604.16 681.31 796.99 829.79 856.45 1018.29 1158.81 1176.32 1203.78 1288.79 1369.16 1373.00 1379.58 1415.31 1480.95 1491.86 1581.37 1674.11 1718.59 1824.60 1891.96 1913.81 1949.00 1982.82 2035.57 2469.08 2515.79 2516.08 2541.19 3923.34 3923.45 3949.53 3954.71 3964.84 3977.55 4002.21 4011.95 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131219 Thermal correction to Enthalpy= 0.132163 Thermal correction to Gibbs Free Energy= 0.090537 Sum of electronic and zero-point Energies= 0.211373 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.177828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.504 87.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.543 19.937 Vibration 1 0.593 1.987 9.558 Vibration 2 0.635 1.848 2.187 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.491 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.226940D-41 -41.644089 -95.889059 Total V=0 0.269074D+16 15.429871 35.528591 Vib (Bot) 0.201227D-54 -54.696313 -125.942915 Vib (Bot) 1 0.451369D+02 1.654532 3.809700 Vib (Bot) 2 0.102852D+01 0.012214 0.028123 Vib (Bot) 3 0.551728D+00 -0.258275 -0.594700 Vib (Bot) 4 0.466086D+00 -0.331534 -0.763384 Vib (Bot) 5 0.430167D+00 -0.366363 -0.843582 Vib (Bot) 6 0.418184D+00 -0.378633 -0.871834 Vib (Bot) 7 0.355139D+00 -0.449602 -1.035247 Vib (Bot) 8 0.282234D+00 -0.549391 -1.265020 Vib (Bot) 9 0.265082D+00 -0.576620 -1.327717 Vib (Bot) 10 0.252068D+00 -0.598483 -1.378058 Vib (V=0) 0.238587D+03 2.377647 5.474735 Vib (V=0) 1 0.456397D+02 1.659343 3.820777 Vib (V=0) 2 0.164362D+01 0.215800 0.496899 Vib (V=0) 3 0.124458D+01 0.095024 0.218801 Vib (V=0) 4 0.118355D+01 0.073186 0.168516 Vib (V=0) 5 0.115958D+01 0.064300 0.148056 Vib (V=0) 6 0.115183D+01 0.061387 0.141349 Vib (V=0) 7 0.111329D+01 0.046608 0.107319 Vib (V=0) 8 0.107416D+01 0.031068 0.071536 Vib (V=0) 9 0.106592D+01 0.027726 0.063841 Vib (V=0) 10 0.105994D+01 0.025283 0.058217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270288D+06 5.431827 12.507243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007598 0.000020501 0.000000016 2 6 0.000006439 -0.000017464 -0.000000350 3 1 0.000054824 0.000017998 -0.000000185 4 6 -0.000088114 -0.000121935 -0.000000019 5 6 -0.000146486 -0.000018715 0.000000057 6 6 0.000087051 -0.000033980 0.000000220 7 6 0.000013977 0.000093436 -0.000000156 8 1 0.000042182 0.000039629 -0.000000234 9 1 0.000005111 0.000022284 0.000000014 10 1 0.000021525 -0.000006123 0.000000102 11 6 0.000025708 -0.000009507 0.000000825 12 1 -0.000003253 -0.000040123 -0.000000280 13 1 -0.000004191 0.000033330 -0.000000246 14 6 0.000002677 0.000024055 0.000000824 15 1 -0.000036663 0.000016592 -0.000000311 16 1 0.000026811 -0.000019977 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146486 RMS 0.000040169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083462 RMS 0.000023595 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03046 0.04439 0.04450 0.08569 0.08589 Eigenvalues --- 0.10410 0.10593 0.10777 0.10934 0.11211 Eigenvalues --- 0.11226 0.14610 0.14738 0.15350 0.16558 Eigenvalues --- 0.18512 0.26236 0.26379 0.26899 0.26944 Eigenvalues --- 0.27529 0.27959 0.28033 0.28083 0.37879 Eigenvalues --- 0.38725 0.39901 0.42604 0.66371 0.71817 Eigenvalues --- 0.75011 0.76597 Angle between quadratic step and forces= 33.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021623 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81088 -0.00001 0.00000 0.00001 0.00001 2.81089 R2 2.78443 0.00001 0.00000 -0.00008 -0.00008 2.78435 R3 2.53905 -0.00002 0.00000 -0.00003 -0.00003 2.53902 R4 2.78443 0.00001 0.00000 -0.00007 -0.00007 2.78435 R5 2.53905 -0.00002 0.00000 -0.00003 -0.00003 2.53902 R6 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R7 2.54481 0.00008 0.00000 0.00018 0.00018 2.54499 R8 2.54481 0.00008 0.00000 0.00018 0.00018 2.54499 R9 2.05984 0.00001 0.00000 0.00002 0.00002 2.05986 R10 2.75570 -0.00002 0.00000 -0.00013 -0.00013 2.75557 R11 2.05724 0.00002 0.00000 0.00008 0.00008 2.05732 R12 2.05724 0.00002 0.00000 0.00008 0.00008 2.05732 R13 2.04007 -0.00003 0.00000 -0.00011 -0.00011 2.03996 R14 2.04090 -0.00002 0.00000 -0.00008 -0.00008 2.04082 R15 2.04007 -0.00003 0.00000 -0.00011 -0.00011 2.03996 R16 2.04090 -0.00002 0.00000 -0.00008 -0.00008 2.04082 A1 2.04468 0.00002 0.00000 0.00008 0.00008 2.04476 A2 2.14242 -0.00003 0.00000 -0.00012 -0.00012 2.14230 A3 2.09608 0.00001 0.00000 0.00004 0.00004 2.09612 A4 2.04470 0.00002 0.00000 0.00006 0.00006 2.04476 A5 2.14241 -0.00003 0.00000 -0.00011 -0.00011 2.14230 A6 2.09607 0.00001 0.00000 0.00005 0.00005 2.09612 A7 2.02990 0.00007 0.00000 0.00060 0.00060 2.03050 A8 2.13232 -0.00002 0.00000 -0.00013 -0.00013 2.13219 A9 2.12096 -0.00005 0.00000 -0.00047 -0.00047 2.12050 A10 2.13231 -0.00002 0.00000 -0.00012 -0.00012 2.13219 A11 2.02991 0.00007 0.00000 0.00059 0.00059 2.03050 A12 2.12097 -0.00005 0.00000 -0.00047 -0.00047 2.12050 A13 2.10617 0.00000 0.00000 0.00006 0.00006 2.10623 A14 2.12957 -0.00001 0.00000 -0.00015 -0.00015 2.12942 A15 2.04744 0.00001 0.00000 0.00009 0.00009 2.04754 A16 2.10618 0.00000 0.00000 0.00005 0.00005 2.10623 A17 2.12956 -0.00001 0.00000 -0.00014 -0.00014 2.12942 A18 2.04744 0.00001 0.00000 0.00009 0.00009 2.04754 A19 2.15325 0.00002 0.00000 0.00017 0.00017 2.15342 A20 2.15847 0.00002 0.00000 0.00020 0.00020 2.15867 A21 1.97146 -0.00003 0.00000 -0.00037 -0.00037 1.97110 A22 2.15325 0.00002 0.00000 0.00017 0.00017 2.15342 A23 2.15847 0.00002 0.00000 0.00020 0.00020 2.15867 A24 1.97146 -0.00003 0.00000 -0.00037 -0.00037 1.97110 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D8 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.134156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4735 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3467 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.3467 -DE/DX = 0.0001 ! ! R9 R(5,8) 1.09 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4583 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0886 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0886 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1518 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7518 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.0964 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.1527 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7512 -DE/DX = 0.0 ! ! A6 A(5,2,11) 120.0961 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.3048 -DE/DX = 0.0001 ! ! A8 A(1,4,7) 122.1729 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.5222 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.1726 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.305 -DE/DX = 0.0001 ! ! A12 A(6,5,8) 121.5224 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.6749 -DE/DX = 0.0 ! ! A14 A(5,6,9) 122.0152 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.3099 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.6751 -DE/DX = 0.0 ! ! A17 A(4,7,10) 122.0149 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.31 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3724 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.671 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9565 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.3723 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.6712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9565 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0009 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.9992 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -179.9989 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9988 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.0012 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -0.0013 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 179.9987 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) -179.9996 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 0.0005 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -180.0001 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -0.0001 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 180.0 -DE/DX = 0.0 ! ! D15 D(11,2,5,6) 180.0001 -DE/DX = 0.0 ! ! D16 D(11,2,5,8) 0.0002 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -180.0002 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) 0.0004 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) -0.0004 -DE/DX = 0.0 ! ! D20 D(5,2,11,13) -179.9998 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.0006 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -179.9995 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) 180.0005 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) 0.0004 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0006 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) -180.0003 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 179.9993 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.0004 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 0.0004 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.9995 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.9999 -DE/DX = 0.0 ! ! 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002405,-0.00000082,0.00003666,-0.00001659,0.00000031,-0.00002681,0.000 01998,0.00000028|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 16:28:41 2017.