Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5592. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20743 1.53251 0. C -1.20767 0.07267 0.00068 C -2.35328 -0.61055 0.58764 C -3.40411 0.07946 1.09307 C -3.40388 1.52745 1.09237 C -2.35283 2.21664 0.58627 C -0.06589 2.21522 -0.34561 C -0.06648 -0.61088 -0.34463 H -2.33587 -1.7003 0.58762 H -4.27078 -0.42803 1.51547 H -4.27039 2.03562 1.51429 H -2.3351 3.30639 0.58517 H 0.62638 1.89407 -1.11814 H 0.62617 -0.29036 -1.11704 H 0.05069 3.26764 -0.11342 H 0.04978 -1.66316 -0.11164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 estimate D2E/DX2 ! ! R2 R(1,6) 1.4573 estimate D2E/DX2 ! ! R3 R(1,7) 1.3743 estimate D2E/DX2 ! ! R4 R(2,3) 1.4573 estimate D2E/DX2 ! ! R5 R(2,8) 1.3743 estimate D2E/DX2 ! ! R6 R(3,4) 1.3549 estimate D2E/DX2 ! ! R7 R(3,9) 1.0899 estimate D2E/DX2 ! ! R8 R(4,5) 1.448 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0899 estimate D2E/DX2 ! ! R13 R(7,13) 1.0859 estimate D2E/DX2 ! ! R14 R(7,15) 1.084 estimate D2E/DX2 ! ! R15 R(8,14) 1.0859 estimate D2E/DX2 ! ! R16 R(8,16) 1.084 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9785 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8037 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3876 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.9785 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8096 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.3843 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4113 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.1422 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.439 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5943 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.6238 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.7814 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5947 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.7812 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.6235 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4115 estimate D2E/DX2 ! ! A17 A(1,6,12) 117.1424 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4386 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.1614 estimate D2E/DX2 ! ! A20 A(1,7,15) 121.1821 estimate D2E/DX2 ! ! A21 A(13,7,15) 111.7745 estimate D2E/DX2 ! ! A22 A(2,8,14) 124.1647 estimate D2E/DX2 ! ! A23 A(2,8,16) 121.1891 estimate D2E/DX2 ! ! A24 A(14,8,16) 111.7779 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0019 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.732 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.7128 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0174 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4288 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.5587 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -170.972 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 10.0154 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 36.8701 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -163.9494 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -153.7743 estimate D2E/DX2 ! ! D12 D(6,1,7,15) 5.4063 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 1.4315 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.5541 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 170.9915 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -9.9941 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -36.8131 estimate D2E/DX2 ! ! D18 D(1,2,8,16) 163.9578 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 153.8148 estimate D2E/DX2 ! ! D20 D(3,2,8,16) -5.4142 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -1.4675 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 178.8167 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.5605 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.1553 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0003 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.7258 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 179.7262 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 1.467 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.5629 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -178.8182 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.1519 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 -1.207430 1.532508 0.000000 2 6 0 -1.207667 0.072671 0.000681 3 6 0 -2.353278 -0.610549 0.587636 4 6 0 -3.404113 0.079462 1.093071 5 6 0 -3.403882 1.527446 1.092370 6 6 0 -2.352827 2.216641 0.586274 7 6 0 -0.065887 2.215223 -0.345607 8 6 0 -0.066478 -0.610884 -0.344626 9 1 0 -2.335868 -1.700301 0.587617 10 1 0 -4.270783 -0.428026 1.515471 11 1 0 -4.270388 2.035617 1.514290 12 1 0 -2.335100 3.306388 0.585171 13 1 0 0.626382 1.894066 -1.118143 14 1 0 0.626168 -0.290360 -1.117037 15 1 0 0.050686 3.267645 -0.113420 16 1 0 0.049783 -1.663157 -0.111639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500195 1.457302 0.000000 4 C 2.851590 2.453108 1.354929 0.000000 5 C 2.453100 2.851581 2.435066 1.447984 0.000000 6 C 1.457288 2.500184 2.827190 2.435073 1.354932 7 C 1.374287 2.452367 3.753410 4.216043 3.699057 8 C 2.452482 1.374335 2.469528 3.699102 4.216121 9 H 3.474150 2.181917 1.089891 2.136396 3.437118 10 H 3.940111 3.453689 2.137994 1.089533 2.180459 11 H 3.453680 3.940105 3.396497 2.180459 1.089535 12 H 2.181906 3.474142 3.916980 3.437121 2.136394 13 H 2.178035 2.816555 4.249841 4.942383 4.611269 14 H 2.816505 2.178081 3.447540 4.611346 4.942388 15 H 2.146257 3.435743 4.616374 4.853428 4.051699 16 H 3.435887 2.146368 2.715082 4.051845 4.853595 6 7 8 9 10 6 C 0.000000 7 C 2.469514 0.000000 8 C 3.753514 2.826107 0.000000 9 H 3.916979 4.621152 2.684406 0.000000 10 H 3.396502 5.303916 4.601041 2.494693 0.000000 11 H 2.137995 4.601011 5.303998 4.307920 2.463643 12 H 1.089892 2.684458 4.621276 5.006690 4.307920 13 H 3.447431 1.085905 2.711671 4.960244 6.025799 14 H 4.249792 2.711455 1.085870 3.696950 5.561401 15 H 2.714969 1.084017 3.887180 5.555860 5.914927 16 H 4.616541 3.887152 1.084010 2.486296 4.779155 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561303 3.696797 0.000000 14 H 6.025804 4.960163 2.184426 0.000000 15 H 4.779018 2.486263 1.796556 3.741367 0.000000 16 H 5.915104 5.556041 3.741571 1.796557 4.930802 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 -0.595895 0.729962 0.078621 2 6 0 -0.595967 -0.729875 0.078569 3 6 0 0.689416 -1.413616 0.015162 4 6 0 1.855410 -0.724067 -0.013381 5 6 0 1.855474 0.723917 -0.013305 6 6 0 0.689544 1.413575 0.015305 7 6 0 -1.778271 1.413087 -0.076272 8 6 0 -1.778428 -1.413020 -0.076011 9 1 0 0.673116 -2.503364 0.008369 10 1 0 2.818920 -1.231939 -0.041629 11 1 0 2.819032 1.231704 -0.041511 12 1 0 0.673357 2.503326 0.008665 13 1 0 -2.727206 1.092434 0.343126 14 1 0 -2.727405 -1.091992 0.342911 15 1 0 -1.788581 2.465429 -0.336199 16 1 0 -1.788943 -2.465373 -0.335858 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3171336 2.3229795 1.3718716 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 186.8104095819 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=898255. 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) = 0.106956835039 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.08996 -1.00498 -0.98002 -0.89097 -0.83414 Alpha occ. eigenvalues -- -0.76524 -0.71680 -0.62513 -0.59724 -0.58332 Alpha occ. eigenvalues -- -0.52485 -0.52337 -0.49807 -0.49733 -0.47523 Alpha occ. eigenvalues -- -0.45029 -0.42743 -0.38854 -0.38466 -0.30677 Alpha virt. eigenvalues -- -0.03181 0.03680 0.03781 0.09570 0.14754 Alpha virt. eigenvalues -- 0.15062 0.16477 0.17296 0.18874 0.19744 Alpha virt. eigenvalues -- 0.19854 0.21281 0.21591 0.22075 0.22186 Alpha virt. eigenvalues -- 0.22525 0.22665 0.22996 0.23074 0.24089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945773 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169391 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.354309 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.354267 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853709 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853713 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.840342 0.000000 0.000000 0.000000 14 H 0.000000 0.840358 0.000000 0.000000 15 H 0.000000 0.000000 0.851220 0.000000 16 H 0.000000 0.000000 0.000000 0.851213 Mulliken charges: 1 1 C 0.054227 2 C 0.054197 3 C -0.169350 4 C -0.136815 5 C -0.136773 6 C -0.169391 7 C -0.354309 8 C -0.354267 9 H 0.151517 10 H 0.146291 11 H 0.146287 12 H 0.151519 13 H 0.159658 14 H 0.159642 15 H 0.148780 16 H 0.148787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054227 2 C 0.054197 3 C -0.017834 4 C 0.009476 5 C 0.009514 6 C -0.017872 7 C -0.045871 8 C -0.045838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3726 Y= 0.0000 Z= 0.3878 Tot= 0.5378 N-N= 1.868104095819D+02 E-N=-3.235029698409D+02 KE=-2.477523246869D+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 0.037172417 0.021522034 -0.004691637 2 6 0.037180178 -0.021602633 -0.004723907 3 6 -0.008760805 -0.000920740 0.006943255 4 6 0.003662228 -0.008975214 -0.001508704 5 6 0.003664857 0.008974128 -0.001516997 6 6 -0.008771363 0.000934023 0.006949084 7 6 -0.037188601 0.005619078 -0.015230567 8 6 -0.037208740 -0.005551909 -0.015153820 9 1 -0.000046013 0.000197797 -0.000222326 10 1 0.000127814 0.000264115 -0.000394318 11 1 0.000127526 -0.000264774 -0.000395746 12 1 -0.000045264 -0.000198069 -0.000220553 13 1 0.004457396 -0.006411455 0.014555356 14 1 0.004447708 0.006411431 0.014523540 15 1 0.000596694 -0.002232627 0.000547292 16 1 0.000583968 0.002234816 0.000540044 ------------------------------------------------------------------- Cartesian Forces: Max 0.037208740 RMS 0.012934809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028234821 RMS 0.007084379 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 --- 0.01321 0.01604 0.01709 0.01844 0.01920 Eigenvalues --- 0.02037 0.02084 0.02187 0.02386 0.02428 Eigenvalues --- 0.02429 0.02774 0.02777 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21996 0.22410 0.24261 0.24417 Eigenvalues --- 0.24680 0.34825 0.34825 0.34866 0.34867 Eigenvalues --- 0.35290 0.35294 0.35378 0.35513 0.35514 Eigenvalues --- 0.35771 0.37211 0.38094 0.50153 0.50162 Eigenvalues --- 0.51551 0.53173 RFO step: Lambda=-2.24181633D-02 EMin= 1.32066584D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05240798 RMS(Int)= 0.01702333 Iteration 2 RMS(Cart)= 0.01523580 RMS(Int)= 0.00303154 Iteration 3 RMS(Cart)= 0.00060554 RMS(Int)= 0.00298424 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00298424 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00298424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.02188 0.00000 0.05680 0.05701 2.81571 R2 2.75388 0.00748 0.00000 0.01938 0.01948 2.77335 R3 2.59703 -0.02816 0.00000 -0.05374 -0.05374 2.54328 R4 2.75390 0.00747 0.00000 0.01935 0.01945 2.77335 R5 2.59712 -0.02823 0.00000 -0.05389 -0.05389 2.54323 R6 2.56045 -0.00500 0.00000 -0.00926 -0.00936 2.55108 R7 2.05960 -0.00020 0.00000 -0.00054 -0.00054 2.05906 R8 2.73629 0.00606 0.00000 0.01389 0.01368 2.74997 R9 2.05892 -0.00038 0.00000 -0.00102 -0.00102 2.05790 R10 2.56045 -0.00500 0.00000 -0.00926 -0.00937 2.55108 R11 2.05892 -0.00038 0.00000 -0.00102 -0.00102 2.05790 R12 2.05960 -0.00020 0.00000 -0.00054 -0.00054 2.05906 R13 2.05206 -0.00562 0.00000 -0.01497 -0.01497 2.03710 R14 2.04849 -0.00199 0.00000 -0.00526 -0.00526 2.04323 R15 2.05200 -0.00560 0.00000 -0.01492 -0.01492 2.03707 R16 2.04848 -0.00199 0.00000 -0.00527 -0.00527 2.04321 A1 2.05911 -0.00399 0.00000 -0.01080 -0.01098 2.04814 A2 2.09097 0.01278 0.00000 0.05014 0.04933 2.14030 A3 2.11861 -0.00837 0.00000 -0.02841 -0.02947 2.08914 A4 2.05911 -0.00399 0.00000 -0.01079 -0.01096 2.04815 A5 2.09107 0.01277 0.00000 0.05007 0.04926 2.14033 A6 2.11856 -0.00836 0.00000 -0.02839 -0.02945 2.08911 A7 2.11903 0.00208 0.00000 0.00707 0.00727 2.12630 A8 2.04452 -0.00109 0.00000 -0.00386 -0.00398 2.04054 A9 2.11951 -0.00099 0.00000 -0.00330 -0.00341 2.11610 A10 2.10477 0.00194 0.00000 0.00408 0.00393 2.10870 A11 2.12274 -0.00086 0.00000 -0.00144 -0.00144 2.12130 A12 2.05567 -0.00107 0.00000 -0.00257 -0.00256 2.05311 A13 2.10477 0.00193 0.00000 0.00408 0.00393 2.10870 A14 2.05567 -0.00107 0.00000 -0.00256 -0.00256 2.05311 A15 2.12273 -0.00086 0.00000 -0.00144 -0.00144 2.12129 A16 2.11903 0.00208 0.00000 0.00707 0.00727 2.12630 A17 2.04452 -0.00109 0.00000 -0.00386 -0.00398 2.04054 A18 2.11950 -0.00099 0.00000 -0.00330 -0.00341 2.11610 A19 2.16702 0.00109 0.00000 0.02449 0.01428 2.18130 A20 2.11503 0.00173 0.00000 0.02807 0.01786 2.13288 A21 1.95083 0.00112 0.00000 0.02576 0.01552 1.96635 A22 2.16708 0.00107 0.00000 0.02432 0.01415 2.18123 A23 2.11515 0.00172 0.00000 0.02793 0.01776 2.13291 A24 1.95089 0.00113 0.00000 0.02572 0.01552 1.96641 D1 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D2 -2.96238 -0.00165 0.00000 -0.06387 -0.06536 -3.02774 D3 2.96205 0.00164 0.00000 0.06388 0.06537 3.02742 D4 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D5 -0.02494 0.00107 0.00000 0.01635 0.01582 -0.00912 D6 3.13389 0.00134 0.00000 0.02252 0.02199 -3.12730 D7 -2.98403 -0.00290 0.00000 -0.05717 -0.05607 -3.04010 D8 0.17480 -0.00263 0.00000 -0.05099 -0.04990 0.12490 D9 0.64350 -0.01417 0.00000 -0.30291 -0.30359 0.33992 D10 -2.86146 -0.00018 0.00000 -0.02416 -0.02419 -2.88565 D11 -2.68387 -0.01190 0.00000 -0.23453 -0.23450 -2.91836 D12 0.09436 0.00209 0.00000 0.04422 0.04490 0.13926 D13 0.02498 -0.00107 0.00000 -0.01629 -0.01576 0.00922 D14 -3.13381 -0.00133 0.00000 -0.02248 -0.02195 3.12742 D15 2.98437 0.00289 0.00000 0.05710 0.05601 3.04038 D16 -0.17443 0.00263 0.00000 0.05091 0.04982 -0.12461 D17 -0.64251 0.01414 0.00000 0.30244 0.30312 -0.33939 D18 2.86160 0.00019 0.00000 0.02424 0.02428 2.88588 D19 2.68457 0.01188 0.00000 0.23416 0.23412 2.91870 D20 -0.09450 -0.00208 0.00000 -0.04404 -0.04471 -0.13921 D21 -0.02561 0.00102 0.00000 0.01653 0.01612 -0.00949 D22 3.12094 0.00005 0.00000 -0.00209 -0.00222 3.11872 D23 3.13392 0.00129 0.00000 0.02299 0.02258 -3.12668 D24 -0.00271 0.00032 0.00000 0.00437 0.00424 0.00152 D25 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D26 -3.13681 -0.00093 0.00000 -0.01794 -0.01766 3.12872 D27 3.13681 0.00093 0.00000 0.01791 0.01763 -3.12874 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 0.02560 -0.00102 0.00000 -0.01654 -0.01612 0.00948 D30 -3.13396 -0.00129 0.00000 -0.02297 -0.02256 3.12666 D31 -3.12097 -0.00005 0.00000 0.00209 0.00222 -3.11875 D32 0.00265 -0.00032 0.00000 -0.00435 -0.00422 -0.00157 Item Value Threshold Converged? Maximum Force 0.028235 0.000450 NO RMS Force 0.007084 0.000300 NO Maximum Displacement 0.205298 0.001800 NO RMS Displacement 0.064293 0.001200 NO Predicted change in Energy=-1.518838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180831 1.547581 -0.000811 2 6 0 -1.181081 0.057574 -0.000125 3 6 0 -2.343408 -0.616223 0.590488 4 6 0 -3.381691 0.075827 1.105722 5 6 0 -3.381479 1.531049 1.105002 6 6 0 -2.342986 2.222290 0.589104 7 6 0 -0.118260 2.272920 -0.395945 8 6 0 -0.118898 -0.668508 -0.394841 9 1 0 -2.342470 -1.705720 0.574977 10 1 0 -4.251329 -0.428953 1.523859 11 1 0 -4.250972 2.036495 1.522637 12 1 0 -2.341751 3.311771 0.572499 13 1 0 0.687855 1.904442 -1.009504 14 1 0 0.687385 -0.300707 -1.008563 15 1 0 -0.029860 3.329108 -0.182131 16 1 0 -0.030911 -1.724562 -0.180261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490008 0.000000 3 C 2.526512 1.467593 0.000000 4 C 2.869540 2.462908 1.349974 0.000000 5 C 2.462914 2.869528 2.439896 1.455223 0.000000 6 C 1.467595 2.526502 2.838513 2.439899 1.349975 7 C 1.345848 2.488779 3.777761 4.210963 3.667672 8 C 2.488777 1.345818 2.433526 3.667634 4.210940 9 H 3.502128 2.188326 1.089608 2.129690 3.440514 10 H 3.957178 3.462031 2.132232 1.088995 2.184877 11 H 3.462036 3.957167 3.397737 2.184877 1.088996 12 H 2.188330 3.502122 3.928036 3.440514 2.129686 13 H 2.153323 2.814728 4.254678 4.937532 4.601091 14 H 2.814598 2.153248 3.441252 4.601017 4.937422 15 H 2.128721 3.472949 4.638435 4.845326 4.015355 16 H 3.472958 2.128696 2.677706 4.015331 4.845329 6 7 8 9 10 6 C 0.000000 7 C 2.433576 0.000000 8 C 3.777754 2.941428 0.000000 9 H 3.928035 4.660405 2.638300 0.000000 10 H 3.397739 5.297926 4.562431 2.484804 0.000000 11 H 2.132232 4.562474 5.297905 4.306345 2.465448 12 H 1.089608 2.638373 4.660413 5.017491 4.306343 13 H 3.441304 1.077985 2.765635 4.972597 6.021478 14 H 4.254550 2.765487 1.077973 3.696171 5.551621 15 H 2.677761 1.081233 4.004261 5.592036 5.903747 16 H 4.638454 4.004250 1.081220 2.431881 4.732288 11 12 13 14 15 11 H 0.000000 12 H 2.484797 0.000000 13 H 5.551684 3.696191 0.000000 14 H 6.021366 4.972466 2.205149 0.000000 15 H 4.732322 2.431997 1.797035 3.791172 0.000000 16 H 5.903755 5.592074 3.791298 1.797053 5.053671 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 -0.617629 0.744998 0.054911 2 6 0 -0.617600 -0.745009 0.054876 3 6 0 0.685251 -1.419245 0.012269 4 6 0 1.844255 -0.727584 -0.015021 5 6 0 1.844233 0.727639 -0.014928 6 6 0 0.685211 1.419268 0.012429 7 6 0 -1.747313 1.470677 -0.037341 8 6 0 -1.747229 -1.470751 -0.037122 9 1 0 0.677477 -2.508735 0.026275 10 1 0 2.808971 -1.232682 -0.025381 11 1 0 2.808937 1.232766 -0.025221 12 1 0 0.677416 2.508756 0.026597 13 1 0 -2.737527 1.102592 0.177236 14 1 0 -2.737423 -1.102557 0.177295 15 1 0 -1.736505 2.526787 -0.268813 16 1 0 -1.736413 -2.526884 -0.268431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2051610 2.3657317 1.3634938 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 186.6737053726 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000579 -0.000031 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.923416742050E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0037 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 0.006768281 -0.003054574 0.000869802 2 6 0.006733390 0.003065943 0.000853874 3 6 -0.005222371 0.001950793 0.003156162 4 6 0.001287329 -0.003030340 -0.001075057 5 6 0.001288871 0.003028981 -0.001077553 6 6 -0.005217161 -0.001944642 0.003155433 7 6 -0.005182492 0.002798618 -0.005899125 8 6 -0.005149429 -0.002802538 -0.005887782 9 1 0.000521494 -0.000086435 0.000063841 10 1 -0.000062527 0.000533089 0.000358041 11 1 -0.000062842 -0.000532883 0.000357330 12 1 0.000522872 0.000085917 0.000064341 13 1 0.002601117 -0.002954675 0.005458563 14 1 0.002606196 0.002950441 0.005440922 15 1 -0.000717708 0.000661492 -0.002919728 16 1 -0.000715020 -0.000669188 -0.002919064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768281 RMS 0.003117932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006383276 RMS 0.001858486 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= -1.46D-02 DEPred=-1.52D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 5.0454D-01 1.7538D+00 Trust test= 9.62D-01 RLast= 5.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.01552 0.01682 0.01836 0.01869 Eigenvalues --- 0.02028 0.02077 0.02084 0.02186 0.02385 Eigenvalues --- 0.02429 0.02447 0.03257 0.15991 0.15996 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22304 0.24374 0.24763 Eigenvalues --- 0.25647 0.34825 0.34825 0.34864 0.34867 Eigenvalues --- 0.35020 0.35292 0.35312 0.35513 0.35514 Eigenvalues --- 0.35787 0.37437 0.38410 0.49361 0.50157 Eigenvalues --- 0.51599 0.53183 RFO step: Lambda=-5.04660318D-03 EMin= 1.32099380D-02 Quartic linear search produced a step of 0.41954. Iteration 1 RMS(Cart)= 0.07147052 RMS(Int)= 0.01125869 Iteration 2 RMS(Cart)= 0.01075609 RMS(Int)= 0.00161207 Iteration 3 RMS(Cart)= 0.00025025 RMS(Int)= 0.00159483 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00159483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81571 -0.00246 0.02392 -0.02686 -0.00249 2.81322 R2 2.77335 0.00379 0.00817 0.00770 0.01608 2.78944 R3 2.54328 -0.00135 -0.02255 0.01260 -0.00995 2.53334 R4 2.77335 0.00380 0.00816 0.00774 0.01611 2.78945 R5 2.54323 -0.00130 -0.02261 0.01276 -0.00985 2.53338 R6 2.55108 -0.00221 -0.00393 -0.00269 -0.00685 2.54423 R7 2.05906 0.00009 -0.00022 0.00050 0.00028 2.05934 R8 2.74997 0.00055 0.00574 -0.00201 0.00328 2.75325 R9 2.05790 -0.00006 -0.00043 0.00008 -0.00034 2.05756 R10 2.55108 -0.00221 -0.00393 -0.00270 -0.00686 2.54423 R11 2.05790 -0.00006 -0.00043 0.00008 -0.00035 2.05756 R12 2.05906 0.00009 -0.00022 0.00050 0.00027 2.05934 R13 2.03710 -0.00015 -0.00628 0.00404 -0.00224 2.03486 R14 2.04323 0.00001 -0.00221 0.00166 -0.00054 2.04269 R15 2.03707 -0.00014 -0.00626 0.00406 -0.00220 2.03488 R16 2.04321 0.00002 -0.00221 0.00169 -0.00052 2.04269 A1 2.04814 -0.00085 -0.00460 -0.00015 -0.00518 2.04296 A2 2.14030 -0.00046 0.02070 -0.01435 0.00419 2.14449 A3 2.08914 0.00148 -0.01237 0.02097 0.00644 2.09557 A4 2.04815 -0.00085 -0.00460 -0.00020 -0.00521 2.04294 A5 2.14033 -0.00046 0.02067 -0.01437 0.00415 2.14449 A6 2.08911 0.00149 -0.01235 0.02101 0.00649 2.09559 A7 2.12630 0.00118 0.00305 0.00393 0.00738 2.13367 A8 2.04054 -0.00103 -0.00167 -0.00539 -0.00729 2.03325 A9 2.11610 -0.00015 -0.00143 0.00176 0.00010 2.11621 A10 2.10870 -0.00033 0.00165 -0.00362 -0.00222 2.10648 A11 2.12130 0.00076 -0.00060 0.00659 0.00608 2.12737 A12 2.05311 -0.00043 -0.00107 -0.00293 -0.00390 2.04921 A13 2.10870 -0.00033 0.00165 -0.00362 -0.00223 2.10648 A14 2.05311 -0.00043 -0.00107 -0.00293 -0.00390 2.04921 A15 2.12129 0.00076 -0.00060 0.00659 0.00608 2.12737 A16 2.12630 0.00118 0.00305 0.00392 0.00737 2.13367 A17 2.04054 -0.00103 -0.00167 -0.00539 -0.00730 2.03325 A18 2.11610 -0.00015 -0.00143 0.00178 0.00011 2.11621 A19 2.18130 -0.00220 0.00599 -0.01914 -0.01832 2.16299 A20 2.13288 0.00197 0.00749 0.01451 0.01684 2.14972 A21 1.96635 0.00042 0.00651 0.00278 0.00412 1.97047 A22 2.18123 -0.00220 0.00594 -0.01906 -0.01827 2.16296 A23 2.13291 0.00197 0.00745 0.01452 0.01683 2.14973 A24 1.96641 0.00041 0.00651 0.00270 0.00407 1.97048 D1 -0.00007 0.00000 -0.00002 -0.00004 -0.00005 -0.00013 D2 -3.02774 -0.00188 -0.02742 -0.06686 -0.09466 -3.12240 D3 3.02742 0.00188 0.02742 0.06689 0.09470 3.12211 D4 -0.00025 0.00000 0.00002 0.00006 0.00009 -0.00016 D5 -0.00912 0.00052 0.00664 0.01653 0.02289 0.01377 D6 -3.12730 0.00030 0.00923 0.00156 0.01053 -3.11677 D7 -3.04010 -0.00118 -0.02353 -0.04598 -0.06894 -3.10904 D8 0.12490 -0.00139 -0.02094 -0.06095 -0.08130 0.04360 D9 0.33992 -0.00638 -0.12737 -0.13811 -0.26583 0.07408 D10 -2.88565 -0.00348 -0.01015 -0.16708 -0.17761 -3.06326 D11 -2.91836 -0.00461 -0.09838 -0.07106 -0.16906 -3.08743 D12 0.13926 -0.00171 0.01884 -0.10004 -0.08084 0.05842 D13 0.00922 -0.00052 -0.00661 -0.01648 -0.02281 -0.01359 D14 3.12742 -0.00030 -0.00921 -0.00153 -0.01048 3.11694 D15 3.04038 0.00118 0.02350 0.04593 0.06887 3.10925 D16 -0.12461 0.00139 0.02090 0.06089 0.08121 -0.04340 D17 -0.33939 0.00637 0.12717 0.13787 0.26541 -0.07399 D18 2.88588 0.00348 0.01019 0.16691 0.17747 3.06335 D19 2.91870 0.00460 0.09822 0.07094 0.16878 3.08748 D20 -0.13921 0.00171 -0.01876 0.09997 0.08085 -0.05836 D21 -0.00949 0.00053 0.00676 0.01709 0.02365 0.01416 D22 3.11872 0.00041 -0.00093 0.02075 0.01975 3.13847 D23 -3.12668 0.00032 0.00947 0.00159 0.01083 -3.11585 D24 0.00152 0.00020 0.00178 0.00524 0.00693 0.00846 D25 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 D26 3.12872 -0.00011 -0.00741 0.00357 -0.00368 3.12504 D27 -3.12874 0.00011 0.00740 -0.00360 0.00364 -3.12510 D28 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 D29 0.00948 -0.00053 -0.00676 -0.01710 -0.02366 -0.01418 D30 3.12666 -0.00032 -0.00947 -0.00157 -0.01081 3.11585 D31 -3.11875 -0.00041 0.00093 -0.02074 -0.01975 -3.13850 D32 -0.00157 -0.00020 -0.00177 -0.00522 -0.00690 -0.00847 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.334282 0.001800 NO RMS Displacement 0.077651 0.001200 NO Predicted change in Energy=-4.444789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155292 1.546931 0.042392 2 6 0 -1.155549 0.058241 0.043034 3 6 0 -2.343646 -0.612648 0.606283 4 6 0 -3.383028 0.074973 1.115711 5 6 0 -3.382813 1.531930 1.114982 6 6 0 -2.343210 2.218733 0.604904 7 6 0 -0.128472 2.274139 -0.420184 8 6 0 -0.129037 -0.669731 -0.419087 9 1 0 -2.344705 -1.702098 0.580562 10 1 0 -4.257847 -0.425952 1.527147 11 1 0 -4.257493 2.033526 1.525894 12 1 0 -2.343942 3.308156 0.578087 13 1 0 0.745566 1.851653 -0.886083 14 1 0 0.745105 -0.247912 -0.885419 15 1 0 -0.092687 3.352759 -0.359025 16 1 0 -0.093638 -1.748314 -0.357089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488690 0.000000 3 C 2.528625 1.476116 0.000000 4 C 2.877757 2.472363 1.346348 0.000000 5 C 2.472352 2.877765 2.436772 1.456957 0.000000 6 C 1.476106 2.528628 2.831382 2.436771 1.346347 7 C 1.340585 2.485893 3.780764 4.217516 3.674009 8 C 2.485911 1.340607 2.441135 3.674051 4.217551 9 H 3.501503 2.191306 1.089754 2.126612 3.438344 10 H 3.965175 3.472935 2.132371 1.088812 2.183774 11 H 3.472924 3.965183 3.392747 2.183774 1.088812 12 H 2.191295 3.501501 3.920906 3.438345 2.126614 13 H 2.137330 2.773774 4.224118 4.920270 4.598912 14 H 2.773771 2.137345 3.449434 4.598941 4.920279 15 H 2.133372 3.484992 4.660804 4.872891 4.038940 16 H 3.485016 2.133400 2.698214 4.039010 4.872952 6 7 8 9 10 6 C 0.000000 7 C 2.441094 0.000000 8 C 3.780786 2.943870 0.000000 9 H 3.920907 4.660863 2.640884 0.000000 10 H 3.392746 5.304180 4.571031 2.486902 0.000000 11 H 2.132370 4.570987 5.304215 4.302011 2.459479 12 H 1.089753 2.640842 4.660874 5.010255 4.302012 13 H 3.449395 1.076799 2.709316 4.932542 6.003773 14 H 4.224108 2.709303 1.076810 3.716273 5.557130 15 H 2.698152 1.080945 4.023102 5.613019 5.931682 16 H 4.660844 4.023099 1.080943 2.438981 4.758111 11 12 13 14 15 11 H 0.000000 12 H 2.486905 0.000000 13 H 5.557094 3.716215 0.000000 14 H 6.003780 4.932513 2.099566 0.000000 15 H 4.758035 2.438917 1.798270 3.734142 0.000000 16 H 5.931747 5.613049 3.734148 1.798285 5.101073 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 -0.623635 0.744352 0.011287 2 6 0 -0.623665 -0.744337 0.011293 3 6 0 0.690936 -1.415703 0.008496 4 6 0 1.848560 -0.728506 -0.009448 5 6 0 1.848580 0.728452 -0.009348 6 6 0 0.690976 1.415679 0.008650 7 6 0 -1.749411 1.471961 -0.008249 8 6 0 -1.749495 -1.471909 -0.008056 9 1 0 0.680535 -2.505141 0.032564 10 1 0 2.815118 -1.229779 -0.008524 11 1 0 2.815152 1.229699 -0.008330 12 1 0 0.680600 2.505114 0.032871 13 1 0 -2.738814 1.049848 0.040723 14 1 0 -2.738873 -1.049718 0.040992 15 1 0 -1.755318 2.550560 -0.079173 16 1 0 -1.755476 -2.550513 -0.078883 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150793 2.3562181 1.3599201 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 186.6638315276 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000036 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.876948489606E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.004352485 -0.001870522 0.001814518 2 6 -0.004338581 0.001853885 0.001804321 3 6 0.001426646 0.000462560 -0.000301110 4 6 -0.000407767 -0.000489405 -0.000344997 5 6 -0.000409061 0.000489124 -0.000344171 6 6 0.001419712 -0.000461877 -0.000296224 7 6 0.001317015 0.003040163 -0.000628580 8 6 0.001295952 -0.003022299 -0.000617120 9 1 0.000700691 -0.000112071 0.000211182 10 1 0.000010495 0.000130249 0.000262092 11 1 0.000010063 -0.000130154 0.000261747 12 1 0.000699943 0.000112692 0.000211721 13 1 0.001782375 -0.000754982 0.000411933 14 1 0.001777016 0.000751657 0.000411880 15 1 -0.000465753 -0.000242735 -0.001429791 16 1 -0.000466262 0.000243715 -0.001427401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352485 RMS 0.001393697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693281 RMS 0.000868326 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.65D-03 DEPred=-4.44D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 8.4853D-01 1.6998D+00 Trust test= 1.05D+00 RLast= 5.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.01503 0.01666 0.01801 0.01832 Eigenvalues --- 0.01940 0.02051 0.02087 0.02187 0.02388 Eigenvalues --- 0.02429 0.02429 0.03295 0.15921 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16052 0.21999 0.22372 0.24443 0.24993 Eigenvalues --- 0.25716 0.34825 0.34825 0.34866 0.34867 Eigenvalues --- 0.35292 0.35302 0.35455 0.35514 0.35550 Eigenvalues --- 0.35778 0.37644 0.38595 0.50052 0.50157 Eigenvalues --- 0.51592 0.53156 RFO step: Lambda=-3.62046966D-04 EMin= 1.32113734D-02 Quartic linear search produced a step of 0.25466. Iteration 1 RMS(Cart)= 0.02826127 RMS(Int)= 0.00089972 Iteration 2 RMS(Cart)= 0.00094009 RMS(Int)= 0.00014513 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00014513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81322 -0.00055 -0.00063 0.00081 0.00027 2.81349 R2 2.78944 -0.00178 0.00410 -0.00844 -0.00430 2.78514 R3 2.53334 0.00369 -0.00253 0.00887 0.00633 2.53967 R4 2.78945 -0.00179 0.00410 -0.00848 -0.00433 2.78512 R5 2.53338 0.00366 -0.00251 0.00876 0.00625 2.53963 R6 2.54423 0.00047 -0.00175 0.00211 0.00031 2.54454 R7 2.05934 0.00011 0.00007 0.00030 0.00038 2.05971 R8 2.75325 0.00074 0.00083 0.00258 0.00332 2.75657 R9 2.05756 0.00003 -0.00009 0.00013 0.00005 2.05760 R10 2.54423 0.00047 -0.00175 0.00211 0.00032 2.54454 R11 2.05756 0.00003 -0.00009 0.00014 0.00005 2.05760 R12 2.05934 0.00011 0.00007 0.00031 0.00038 2.05971 R13 2.03486 0.00156 -0.00057 0.00535 0.00478 2.03964 R14 2.04269 -0.00034 -0.00014 -0.00131 -0.00145 2.04124 R15 2.03488 0.00156 -0.00056 0.00532 0.00476 2.03964 R16 2.04269 -0.00034 -0.00013 -0.00132 -0.00146 2.04123 A1 2.04296 0.00048 -0.00132 0.00245 0.00104 2.04400 A2 2.14449 -0.00046 0.00107 -0.00053 0.00003 2.14452 A3 2.09557 -0.00001 0.00164 -0.00204 -0.00091 2.09466 A4 2.04294 0.00048 -0.00133 0.00248 0.00106 2.04400 A5 2.14449 -0.00046 0.00106 -0.00052 0.00003 2.14452 A6 2.09559 -0.00001 0.00165 -0.00208 -0.00093 2.09466 A7 2.13367 -0.00025 0.00188 -0.00250 -0.00053 2.13315 A8 2.03325 -0.00043 -0.00186 -0.00231 -0.00425 2.02900 A9 2.11621 0.00068 0.00003 0.00489 0.00483 2.12104 A10 2.10648 -0.00023 -0.00057 0.00015 -0.00048 2.10600 A11 2.12737 0.00029 0.00155 0.00038 0.00191 2.12928 A12 2.04921 -0.00005 -0.00099 -0.00029 -0.00131 2.04790 A13 2.10648 -0.00023 -0.00057 0.00015 -0.00048 2.10600 A14 2.04921 -0.00005 -0.00099 -0.00029 -0.00131 2.04790 A15 2.12737 0.00029 0.00155 0.00039 0.00191 2.12928 A16 2.13367 -0.00025 0.00188 -0.00250 -0.00053 2.13315 A17 2.03325 -0.00043 -0.00186 -0.00230 -0.00424 2.02900 A18 2.11621 0.00068 0.00003 0.00488 0.00482 2.12104 A19 2.16299 -0.00025 -0.00466 0.00186 -0.00306 2.15993 A20 2.14972 0.00036 0.00429 -0.00032 0.00371 2.15343 A21 1.97047 -0.00011 0.00105 -0.00146 -0.00066 1.96981 A22 2.16296 -0.00025 -0.00465 0.00186 -0.00304 2.15992 A23 2.14973 0.00036 0.00429 -0.00034 0.00369 2.15343 A24 1.97048 -0.00010 0.00104 -0.00144 -0.00065 1.96983 D1 -0.00013 0.00000 -0.00001 0.00001 -0.00001 -0.00013 D2 -3.12240 -0.00019 -0.02411 0.00720 -0.01686 -3.13926 D3 3.12211 0.00019 0.02412 -0.00720 0.01687 3.13898 D4 -0.00016 0.00000 0.00002 0.00000 0.00002 -0.00014 D5 0.01377 -0.00004 0.00583 -0.00984 -0.00403 0.00974 D6 -3.11677 -0.00024 0.00268 -0.01794 -0.01524 -3.13201 D7 -3.10904 -0.00023 -0.01756 -0.00286 -0.02041 -3.12945 D8 0.04360 -0.00042 -0.02070 -0.01096 -0.03162 0.01198 D9 0.07408 -0.00112 -0.06770 -0.00537 -0.07311 0.00097 D10 -3.06326 -0.00136 -0.04523 -0.02874 -0.07402 -3.13728 D11 -3.08743 -0.00092 -0.04305 -0.01274 -0.05574 3.14001 D12 0.05842 -0.00115 -0.02059 -0.03611 -0.05665 0.00177 D13 -0.01359 0.00004 -0.00581 0.00984 0.00404 -0.00955 D14 3.11694 0.00024 -0.00267 0.01794 0.01525 3.13219 D15 3.10925 0.00023 0.01754 0.00287 0.02040 3.12965 D16 -0.04340 0.00042 0.02068 0.01097 0.03160 -0.01180 D17 -0.07399 0.00112 0.06759 0.00537 0.07301 -0.00098 D18 3.06335 0.00135 0.04520 0.02868 0.07393 3.13728 D19 3.08748 0.00092 0.04298 0.01273 0.05566 -3.14004 D20 -0.05836 0.00115 0.02059 0.03604 0.05659 -0.00178 D21 0.01416 -0.00005 0.00602 -0.01021 -0.00419 0.00997 D22 3.13847 0.00019 0.00503 0.00661 0.01165 -3.13306 D23 -3.11585 -0.00025 0.00276 -0.01864 -0.01592 -3.13177 D24 0.00846 0.00000 0.00176 -0.00183 -0.00008 0.00838 D25 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D26 3.12504 0.00024 -0.00094 0.01608 0.01514 3.14018 D27 -3.12510 -0.00024 0.00093 -0.01609 -0.01516 -3.14026 D28 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 D29 -0.01418 0.00005 -0.00602 0.01021 0.00419 -0.00999 D30 3.11585 0.00025 -0.00275 0.01864 0.01592 3.13177 D31 -3.13850 -0.00019 -0.00503 -0.00660 -0.01164 3.13305 D32 -0.00847 0.00000 -0.00176 0.00183 0.00009 -0.00838 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.124332 0.001800 NO RMS Displacement 0.028247 0.001200 NO Predicted change in Energy=-3.884177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154438 1.547011 0.052667 2 6 0 -1.154707 0.058177 0.053302 3 6 0 -2.342795 -0.613056 0.610122 4 6 0 -3.386846 0.074084 1.111014 5 6 0 -3.386638 1.532797 1.110292 6 6 0 -2.342369 2.219142 0.608762 7 6 0 -0.130914 2.276065 -0.423825 8 6 0 -0.131528 -0.671637 -0.422708 9 1 0 -2.332101 -1.702855 0.595334 10 1 0 -4.259473 -0.425589 1.528644 11 1 0 -4.259139 2.033133 1.527394 12 1 0 -2.331365 3.308924 0.592896 13 1 0 0.766926 1.847539 -0.842398 14 1 0 0.766396 -0.243777 -0.841784 15 1 0 -0.120345 3.356190 -0.424818 16 1 0 -0.121352 -1.751761 -0.422785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488834 0.000000 3 C 2.527615 1.473823 0.000000 4 C 2.876327 2.470112 1.346513 0.000000 5 C 2.470120 2.876326 2.438127 1.458713 0.000000 6 C 1.473832 2.527617 2.832198 2.438127 1.346514 7 C 1.343937 2.488941 3.782655 4.219661 3.675011 8 C 2.488920 1.343915 2.441284 3.674983 4.219640 9 H 3.499001 2.186617 1.089952 2.129771 3.441900 10 H 3.963698 3.471345 2.133655 1.088837 2.184522 11 H 3.471354 3.963697 3.393534 2.184522 1.088837 12 H 2.186628 3.499006 3.922034 3.441899 2.129771 13 H 2.140817 2.774305 4.223115 4.920852 4.600452 14 H 2.774268 2.140792 3.451299 4.600421 4.920824 15 H 2.137865 3.489325 4.665329 4.878629 4.043513 16 H 3.489301 2.137839 2.701546 4.043476 4.878600 6 7 8 9 10 6 C 0.000000 7 C 2.441313 0.000000 8 C 3.782638 2.947702 0.000000 9 H 3.922034 4.660013 2.634833 0.000000 10 H 3.393534 5.306229 4.572553 2.493439 0.000000 11 H 2.133657 4.572583 5.306208 4.305788 2.458722 12 H 1.089953 2.634864 4.660000 5.011780 4.305788 13 H 3.451328 1.079330 2.707325 4.927103 6.004468 14 H 4.223087 2.707296 1.079331 3.714149 5.559797 15 H 2.701584 1.080177 4.027842 5.614848 5.937192 16 H 4.665306 4.027838 1.080173 2.434414 4.763491 11 12 13 14 15 11 H 0.000000 12 H 2.493439 0.000000 13 H 5.559828 3.714178 0.000000 14 H 6.004441 4.927079 2.091316 0.000000 15 H 4.763531 2.434458 1.799347 3.730942 0.000000 16 H 5.937162 5.614829 3.730962 1.799354 5.107951 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 -0.621233 0.744407 0.002542 2 6 0 -0.621208 -0.744427 0.002558 3 6 0 0.690667 -1.416091 0.004882 4 6 0 1.848849 -0.729334 -0.003958 5 6 0 1.848833 0.729379 -0.003859 6 6 0 0.690634 1.416108 0.005028 7 6 0 -1.749985 1.473831 -0.002405 8 6 0 -1.749923 -1.473871 -0.002214 9 1 0 0.674337 -2.505882 0.014056 10 1 0 2.816079 -1.229328 -0.010082 11 1 0 2.816053 1.229395 -0.009877 12 1 0 0.674280 2.505898 0.014350 13 1 0 -2.740735 1.045630 -0.005869 14 1 0 -2.740682 -1.045686 -0.005531 15 1 0 -1.759616 2.553957 -0.006351 16 1 0 -1.759518 -2.553994 -0.006133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2110862 2.3562027 1.3590189 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 186.6245823273 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873043973747E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 0.000143983 -0.000569393 -0.000220660 2 6 0.000130304 0.000588607 -0.000213121 3 6 0.000411363 0.000042361 -0.000158870 4 6 -0.000121058 0.000417042 0.000143915 5 6 -0.000119348 -0.000416508 0.000143254 6 6 0.000416988 -0.000044777 -0.000161200 7 6 -0.000417713 -0.000213637 0.000386050 8 6 -0.000396499 0.000202319 0.000374981 9 1 -0.000017482 -0.000071966 0.000191528 10 1 -0.000006905 0.000093857 -0.000154752 11 1 -0.000006691 -0.000093974 -0.000154783 12 1 -0.000016604 0.000071218 0.000191244 13 1 0.000129839 -0.000217364 -0.000113246 14 1 0.000131500 0.000215523 -0.000114037 15 1 -0.000131943 -0.000329463 -0.000069734 16 1 -0.000129733 0.000326154 -0.000070570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588607 RMS 0.000245309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385596 RMS 0.000277951 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.90D-04 DEPred=-3.88D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4270D+00 5.9797D-01 Trust test= 1.01D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01321 0.01412 0.01665 0.01825 0.01833 Eigenvalues --- 0.01948 0.02052 0.02088 0.02189 0.02417 Eigenvalues --- 0.02429 0.02429 0.03296 0.15934 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16107 0.21999 0.22321 0.24446 0.25000 Eigenvalues --- 0.25678 0.34645 0.34825 0.34827 0.34867 Eigenvalues --- 0.34872 0.35292 0.35333 0.35514 0.35529 Eigenvalues --- 0.35781 0.37599 0.39104 0.50157 0.51592 Eigenvalues --- 0.51779 0.53258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.01655231D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02371 -0.02371 Iteration 1 RMS(Cart)= 0.00469401 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81349 -0.00139 0.00001 -0.00365 -0.00364 2.80985 R2 2.78514 -0.00024 -0.00010 -0.00076 -0.00087 2.78427 R3 2.53967 -0.00080 0.00015 -0.00173 -0.00158 2.53809 R4 2.78512 -0.00023 -0.00010 -0.00074 -0.00084 2.78428 R5 2.53963 -0.00077 0.00015 -0.00167 -0.00152 2.53811 R6 2.54454 0.00014 0.00001 0.00030 0.00030 2.54485 R7 2.05971 0.00007 0.00001 0.00020 0.00021 2.05992 R8 2.75657 -0.00043 0.00008 -0.00100 -0.00092 2.75565 R9 2.05760 -0.00010 0.00000 -0.00029 -0.00028 2.05732 R10 2.54454 0.00014 0.00001 0.00029 0.00030 2.54484 R11 2.05760 -0.00010 0.00000 -0.00029 -0.00029 2.05732 R12 2.05971 0.00007 0.00001 0.00020 0.00021 2.05992 R13 2.03964 0.00024 0.00011 0.00069 0.00080 2.04044 R14 2.04124 -0.00033 -0.00003 -0.00099 -0.00102 2.04022 R15 2.03964 0.00024 0.00011 0.00069 0.00081 2.04045 R16 2.04123 -0.00033 -0.00003 -0.00098 -0.00101 2.04022 A1 2.04400 0.00023 0.00002 0.00078 0.00081 2.04480 A2 2.14452 -0.00065 0.00000 -0.00241 -0.00241 2.14211 A3 2.09466 0.00043 -0.00002 0.00163 0.00160 2.09627 A4 2.04400 0.00022 0.00003 0.00077 0.00079 2.04480 A5 2.14452 -0.00065 0.00000 -0.00241 -0.00241 2.14211 A6 2.09466 0.00043 -0.00002 0.00164 0.00161 2.09628 A7 2.13315 -0.00018 -0.00001 -0.00079 -0.00081 2.13234 A8 2.02900 0.00019 -0.00010 0.00103 0.00093 2.02993 A9 2.12104 -0.00001 0.00011 -0.00024 -0.00012 2.12092 A10 2.10600 -0.00005 -0.00001 0.00005 0.00004 2.10604 A11 2.12928 0.00008 0.00005 0.00032 0.00037 2.12965 A12 2.04790 -0.00003 -0.00003 -0.00037 -0.00040 2.04750 A13 2.10600 -0.00005 -0.00001 0.00005 0.00004 2.10604 A14 2.04790 -0.00003 -0.00003 -0.00037 -0.00040 2.04750 A15 2.12928 0.00008 0.00005 0.00032 0.00037 2.12965 A16 2.13315 -0.00018 -0.00001 -0.00079 -0.00080 2.13234 A17 2.02900 0.00019 -0.00010 0.00102 0.00092 2.02993 A18 2.12104 -0.00001 0.00011 -0.00023 -0.00012 2.12092 A19 2.15993 -0.00012 -0.00007 -0.00068 -0.00075 2.15918 A20 2.15343 -0.00003 0.00009 -0.00024 -0.00015 2.15328 A21 1.96981 0.00015 -0.00002 0.00093 0.00091 1.97072 A22 2.15992 -0.00012 -0.00007 -0.00067 -0.00074 2.15918 A23 2.15343 -0.00003 0.00009 -0.00023 -0.00014 2.15329 A24 1.96983 0.00015 -0.00002 0.00091 0.00089 1.97072 D1 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D2 -3.13926 0.00000 -0.00040 -0.00078 -0.00118 -3.14044 D3 3.13898 0.00000 0.00040 0.00078 0.00118 3.14016 D4 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D5 0.00974 -0.00009 -0.00010 -0.00473 -0.00483 0.00491 D6 -3.13201 -0.00007 -0.00036 -0.00347 -0.00383 -3.13585 D7 -3.12945 -0.00009 -0.00048 -0.00548 -0.00596 -3.13541 D8 0.01198 -0.00006 -0.00075 -0.00422 -0.00497 0.00701 D9 0.00097 0.00004 -0.00173 -0.00056 -0.00229 -0.00133 D10 -3.13728 -0.00010 -0.00176 -0.00382 -0.00557 3.14034 D11 3.14001 0.00004 -0.00132 0.00023 -0.00109 3.13893 D12 0.00177 -0.00010 -0.00134 -0.00302 -0.00436 -0.00259 D13 -0.00955 0.00009 0.00010 0.00472 0.00482 -0.00473 D14 3.13219 0.00007 0.00036 0.00346 0.00382 3.13601 D15 3.12965 0.00009 0.00048 0.00548 0.00597 3.13562 D16 -0.01180 0.00006 0.00075 0.00422 0.00497 -0.00683 D17 -0.00098 -0.00004 0.00173 0.00057 0.00230 0.00132 D18 3.13728 0.00010 0.00175 0.00381 0.00557 -3.14034 D19 -3.14004 -0.00004 0.00132 -0.00024 0.00108 -3.13896 D20 -0.00178 0.00010 0.00134 0.00300 0.00434 0.00257 D21 0.00997 -0.00009 -0.00010 -0.00489 -0.00499 0.00498 D22 -3.13306 -0.00012 0.00028 -0.00537 -0.00509 -3.13815 D23 -3.13177 -0.00007 -0.00038 -0.00357 -0.00394 -3.13572 D24 0.00838 -0.00010 0.00000 -0.00404 -0.00404 0.00433 D25 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D26 3.14018 -0.00003 0.00036 -0.00045 -0.00009 3.14008 D27 -3.14026 0.00003 -0.00036 0.00045 0.00009 -3.14016 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 -0.00999 0.00009 0.00010 0.00490 0.00499 -0.00499 D30 3.13177 0.00007 0.00038 0.00357 0.00395 3.13572 D31 3.13305 0.00012 -0.00028 0.00537 0.00509 3.13814 D32 -0.00838 0.00010 0.00000 0.00404 0.00405 -0.00433 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.014034 0.001800 NO RMS Displacement 0.004695 0.001200 NO Predicted change in Energy=-1.190865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154472 1.546051 0.054937 2 6 0 -1.154734 0.059142 0.055572 3 6 0 -2.341478 -0.612933 0.613063 4 6 0 -3.387548 0.074333 1.109988 5 6 0 -3.387334 1.532558 1.109265 6 6 0 -2.341044 2.219025 0.611699 7 6 0 -0.130992 2.271935 -0.424125 8 6 0 -0.131572 -0.667516 -0.423027 9 1 0 -2.329322 -1.702871 0.601706 10 1 0 -4.261873 -0.424878 1.524211 11 1 0 -4.261529 2.032436 1.522959 12 1 0 -2.328566 3.308946 0.599263 13 1 0 0.765973 1.840113 -0.842283 14 1 0 0.765478 -0.236363 -0.841697 15 1 0 -0.120358 3.351499 -0.430720 16 1 0 -0.121315 -1.747090 -0.428703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486909 0.000000 3 C 2.526202 1.473378 0.000000 4 C 2.875015 2.469308 1.346674 0.000000 5 C 2.469304 2.875017 2.437860 1.458225 0.000000 6 C 1.473374 2.526203 2.831958 2.437860 1.346674 7 C 1.343101 2.484876 3.779480 4.217595 3.674470 8 C 2.484885 1.343112 2.441341 3.674487 4.217609 9 H 3.497816 2.186917 1.090064 2.129940 3.441657 10 H 3.962230 3.470661 2.133887 1.088686 2.183702 11 H 3.470657 3.962233 3.393005 2.183702 1.088686 12 H 2.186913 3.497815 3.921925 3.441657 2.129940 13 H 2.139997 2.768956 4.218023 4.917426 4.599249 14 H 2.768964 2.140008 3.451276 4.599265 4.917437 15 H 2.136562 3.485115 4.662572 4.877307 4.043913 16 H 3.485125 2.136574 2.701983 4.043937 4.877326 6 7 8 9 10 6 C 0.000000 7 C 2.441324 0.000000 8 C 3.779490 2.939451 0.000000 9 H 3.921925 4.656615 2.636692 0.000000 10 H 3.393005 5.304055 4.572745 2.493799 0.000000 11 H 2.133886 4.572727 5.304069 4.305188 2.457315 12 H 1.090064 2.636674 4.656620 5.011817 4.305189 13 H 3.451260 1.079756 2.696213 4.921249 6.000810 14 H 4.218030 2.696217 1.079758 3.716429 5.559436 15 H 2.701959 1.079637 4.019038 5.611780 5.935902 16 H 4.662585 4.019039 1.079637 2.437005 4.765117 11 12 13 14 15 11 H 0.000000 12 H 2.493800 0.000000 13 H 5.559419 3.716409 0.000000 14 H 6.000821 4.921250 2.076476 0.000000 15 H 4.765090 2.436977 1.799793 3.718382 0.000000 16 H 5.935922 5.611788 3.718380 1.799795 5.098589 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 -0.620428 0.743458 0.001208 2 6 0 -0.620441 -0.743451 0.001219 3 6 0 0.690490 -1.415984 0.002284 4 6 0 1.848823 -0.729124 -0.002179 5 6 0 1.848832 0.729101 -0.002081 6 6 0 0.690507 1.415974 0.002429 7 6 0 -1.750222 1.469737 -0.001326 8 6 0 -1.750258 -1.469714 -0.001133 9 1 0 0.674274 -2.505914 0.007733 10 1 0 2.816129 -1.228675 -0.004556 11 1 0 2.816144 1.228640 -0.004354 12 1 0 0.674303 2.505903 0.008021 13 1 0 -2.740014 1.038260 -0.004729 14 1 0 -2.740043 -1.038216 -0.004387 15 1 0 -1.762274 2.549306 -0.000230 16 1 0 -1.762333 -2.549283 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198137 2.3561441 1.3605494 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 186.6849982988 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872937102169E-01 A.U. after 10 cycles NFock= 9 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 -0.000402339 -0.000012425 0.000227991 2 6 -0.000394863 0.000003850 0.000224485 3 6 -0.000031986 -0.000146219 -0.000094351 4 6 -0.000048073 0.000035382 0.000036042 5 6 -0.000048939 -0.000035586 0.000036504 6 6 -0.000034556 0.000146627 -0.000093427 7 6 0.000391075 0.000536403 -0.000213221 8 6 0.000380632 -0.000529459 -0.000208177 9 1 -0.000001773 0.000003521 0.000133584 10 1 -0.000007877 -0.000008711 -0.000038335 11 1 -0.000008041 0.000008700 -0.000038230 12 1 -0.000002136 -0.000002861 0.000133787 13 1 0.000077596 -0.000055545 -0.000080624 14 1 0.000076066 0.000055235 -0.000079896 15 1 0.000027951 -0.000021452 0.000026762 16 1 0.000027264 0.000022540 0.000027107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536403 RMS 0.000178030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721992 RMS 0.000143301 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 3 4 5 DE= -1.07D-05 DEPred=-1.19D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.4270D+00 6.8818D-02 Trust test= 8.97D-01 RLast= 2.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01180 0.01321 0.01665 0.01832 0.01871 Eigenvalues --- 0.01963 0.02088 0.02106 0.02189 0.02244 Eigenvalues --- 0.02429 0.02429 0.03290 0.15870 0.15942 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16052 0.22000 0.22067 0.24447 0.25000 Eigenvalues --- 0.25674 0.34273 0.34825 0.34829 0.34867 Eigenvalues --- 0.34890 0.35292 0.35489 0.35514 0.35781 Eigenvalues --- 0.36502 0.37569 0.40048 0.50157 0.51591 Eigenvalues --- 0.53053 0.67964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.06787770D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89787 0.11370 -0.01157 Iteration 1 RMS(Cart)= 0.00174812 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80985 0.00053 0.00037 0.00027 0.00064 2.81049 R2 2.78427 0.00013 0.00004 0.00012 0.00016 2.78443 R3 2.53809 0.00072 0.00023 0.00083 0.00106 2.53916 R4 2.78428 0.00012 0.00004 0.00011 0.00015 2.78443 R5 2.53811 0.00071 0.00023 0.00082 0.00105 2.53916 R6 2.54485 0.00007 -0.00003 0.00020 0.00018 2.54502 R7 2.05992 0.00000 -0.00002 0.00004 0.00002 2.05994 R8 2.75565 0.00003 0.00013 -0.00026 -0.00013 2.75552 R9 2.05732 0.00000 0.00003 -0.00009 -0.00006 2.05726 R10 2.54484 0.00007 -0.00003 0.00021 0.00018 2.54502 R11 2.05732 0.00000 0.00003 -0.00009 -0.00006 2.05726 R12 2.05992 0.00000 -0.00002 0.00004 0.00002 2.05994 R13 2.04044 0.00012 -0.00003 0.00046 0.00043 2.04087 R14 2.04022 -0.00002 0.00009 -0.00030 -0.00021 2.04001 R15 2.04045 0.00012 -0.00003 0.00045 0.00043 2.04087 R16 2.04022 -0.00002 0.00009 -0.00030 -0.00021 2.04001 A1 2.04480 -0.00005 -0.00007 0.00009 0.00002 2.04482 A2 2.14211 0.00011 0.00025 -0.00034 -0.00009 2.14202 A3 2.09627 -0.00005 -0.00017 0.00025 0.00008 2.09635 A4 2.04480 -0.00005 -0.00007 0.00009 0.00002 2.04482 A5 2.14211 0.00011 0.00025 -0.00034 -0.00009 2.14202 A6 2.09628 -0.00006 -0.00018 0.00025 0.00007 2.09635 A7 2.13234 -0.00001 0.00008 -0.00028 -0.00020 2.13214 A8 2.02993 0.00007 -0.00014 0.00069 0.00054 2.03047 A9 2.12092 -0.00005 0.00007 -0.00041 -0.00034 2.12058 A10 2.10604 0.00006 -0.00001 0.00020 0.00019 2.10622 A11 2.12965 -0.00004 -0.00002 -0.00009 -0.00011 2.12954 A12 2.04750 -0.00002 0.00003 -0.00010 -0.00008 2.04742 A13 2.10604 0.00006 -0.00001 0.00020 0.00019 2.10622 A14 2.04750 -0.00002 0.00003 -0.00010 -0.00008 2.04742 A15 2.12965 -0.00004 -0.00002 -0.00009 -0.00011 2.12954 A16 2.13234 -0.00001 0.00008 -0.00028 -0.00020 2.13214 A17 2.02993 0.00007 -0.00014 0.00069 0.00054 2.03047 A18 2.12092 -0.00005 0.00007 -0.00041 -0.00034 2.12058 A19 2.15918 -0.00002 0.00004 -0.00026 -0.00022 2.15896 A20 2.15328 0.00003 0.00006 0.00003 0.00009 2.15337 A21 1.97072 0.00000 -0.00010 0.00023 0.00013 1.97085 A22 2.15918 -0.00002 0.00004 -0.00026 -0.00022 2.15896 A23 2.15329 0.00002 0.00006 0.00003 0.00009 2.15337 A24 1.97072 0.00000 -0.00010 0.00023 0.00013 1.97085 D1 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D2 -3.14044 0.00000 -0.00007 -0.00041 -0.00048 -3.14092 D3 3.14016 0.00000 0.00007 0.00041 0.00048 3.14064 D4 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D5 0.00491 -0.00003 0.00045 -0.00280 -0.00236 0.00255 D6 -3.13585 -0.00006 0.00022 -0.00333 -0.00312 -3.13896 D7 -3.13541 -0.00003 0.00037 -0.00320 -0.00282 -3.13824 D8 0.00701 -0.00005 0.00014 -0.00373 -0.00358 0.00343 D9 -0.00133 0.00004 -0.00061 0.00131 0.00070 -0.00063 D10 3.14034 0.00003 -0.00029 0.00065 0.00036 3.14070 D11 3.13893 0.00003 -0.00053 0.00173 0.00119 3.14012 D12 -0.00259 0.00003 -0.00021 0.00107 0.00086 -0.00174 D13 -0.00473 0.00003 -0.00045 0.00280 0.00236 -0.00237 D14 3.13601 0.00006 -0.00021 0.00333 0.00312 3.13913 D15 3.13562 0.00003 -0.00037 0.00320 0.00283 3.13844 D16 -0.00683 0.00005 -0.00014 0.00373 0.00358 -0.00324 D17 0.00132 -0.00004 0.00061 -0.00131 -0.00070 0.00062 D18 -3.14034 -0.00003 0.00029 -0.00065 -0.00037 -3.14071 D19 -3.13896 -0.00003 0.00053 -0.00173 -0.00119 -3.14015 D20 0.00257 -0.00003 0.00021 -0.00107 -0.00086 0.00171 D21 0.00498 -0.00003 0.00046 -0.00290 -0.00244 0.00254 D22 -3.13815 -0.00003 0.00065 -0.00234 -0.00169 -3.13984 D23 -3.13572 -0.00006 0.00022 -0.00345 -0.00324 -3.13895 D24 0.00433 -0.00005 0.00041 -0.00290 -0.00248 0.00185 D25 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D26 3.14008 0.00001 0.00018 0.00053 0.00072 3.14080 D27 -3.14016 -0.00001 -0.00019 -0.00053 -0.00072 -3.14088 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 -0.00499 0.00003 -0.00046 0.00290 0.00244 -0.00256 D30 3.13572 0.00006 -0.00022 0.00346 0.00324 3.13896 D31 3.13814 0.00003 -0.00065 0.00234 0.00169 3.13982 D32 -0.00433 0.00005 -0.00041 0.00290 0.00249 -0.00185 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.007665 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-2.190678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154349 1.546222 0.055538 2 6 0 -1.154612 0.058973 0.056173 3 6 0 -2.341201 -0.613166 0.614125 4 6 0 -3.388196 0.074365 1.108987 5 6 0 -3.387984 1.532521 1.108264 6 6 0 -2.340771 2.219258 0.612762 7 6 0 -0.130783 2.272304 -0.424622 8 6 0 -0.131374 -0.667882 -0.423520 9 1 0 -2.328263 -1.703132 0.605758 10 1 0 -4.263043 -0.424758 1.522135 11 1 0 -4.262702 2.032307 1.520885 12 1 0 -2.327514 3.309211 0.603319 13 1 0 0.765627 1.840080 -0.844142 14 1 0 0.765122 -0.236332 -0.843551 15 1 0 -0.119836 3.351755 -0.431014 16 1 0 -0.120807 -1.747341 -0.428988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487249 0.000000 3 C 2.526578 1.473457 0.000000 4 C 2.875098 2.469322 1.346768 0.000000 5 C 2.469321 2.875099 2.438011 1.458156 0.000000 6 C 1.473457 2.526578 2.832423 2.438011 1.346768 7 C 1.343665 2.485603 3.780328 4.218249 3.675103 8 C 2.485604 1.343666 2.441934 3.675105 4.218252 9 H 3.498446 2.187354 1.090076 2.129834 3.441653 10 H 3.962279 3.470646 2.133883 1.088657 2.183565 11 H 3.470646 3.962279 3.393067 2.183565 1.088657 12 H 2.187353 3.498445 3.922416 3.441653 2.129834 13 H 2.140579 2.769517 4.218689 4.917997 4.599887 14 H 2.769517 2.140580 3.451965 4.599889 4.917998 15 H 2.137030 3.485760 4.663408 4.878018 4.044723 16 H 3.485762 2.137032 2.702700 4.044726 4.878021 6 7 8 9 10 6 C 0.000000 7 C 2.441931 0.000000 8 C 3.780329 2.940186 0.000000 9 H 3.922416 4.657756 2.637704 0.000000 10 H 3.393067 5.304675 4.573333 2.493464 0.000000 11 H 2.133882 4.573330 5.304677 4.304999 2.457065 12 H 1.090075 2.637701 4.657757 5.012344 4.305000 13 H 3.451963 1.079983 2.696554 4.922267 6.001356 14 H 4.218689 2.696553 1.079983 3.717664 5.560073 15 H 2.702697 1.079525 4.019660 5.612836 5.936582 16 H 4.663410 4.019660 1.079525 2.438343 4.765944 11 12 13 14 15 11 H 0.000000 12 H 2.493464 0.000000 13 H 5.560071 3.717662 0.000000 14 H 6.001357 4.922266 2.076412 0.000000 15 H 4.765941 2.438339 1.799967 3.718562 0.000000 16 H 5.936585 5.612837 3.718563 1.799967 5.099097 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 -0.620310 0.743625 0.000693 2 6 0 -0.620311 -0.743624 0.000704 3 6 0 0.690681 -1.416212 0.001164 4 6 0 1.848967 -0.729080 -0.001147 5 6 0 1.848968 0.729076 -0.001049 6 6 0 0.690683 1.416211 0.001310 7 6 0 -1.750653 1.470094 -0.000777 8 6 0 -1.750658 -1.470091 -0.000584 9 1 0 0.675038 -2.506173 0.003575 10 1 0 2.816291 -1.228535 -0.002420 11 1 0 2.816293 1.228530 -0.002219 12 1 0 0.675041 2.506171 0.003863 13 1 0 -2.740519 1.038209 -0.002621 14 1 0 -2.740523 -1.038203 -0.002278 15 1 0 -1.762909 2.549550 0.000002 16 1 0 -1.762917 -2.549547 0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2187727 2.3554527 1.3601303 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 186.6675549494 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872911164054E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 0.000072000 0.000158602 -0.000000746 2 6 0.000072916 -0.000159895 -0.000001294 3 6 0.000012230 -0.000015071 -0.000039815 4 6 0.000030384 -0.000027012 -0.000018746 5 6 0.000030319 0.000026991 -0.000018689 6 6 0.000011868 0.000015013 -0.000039697 7 6 -0.000083784 0.000038569 -0.000002128 8 6 -0.000085261 -0.000037435 -0.000001207 9 1 0.000016641 0.000027508 0.000045203 10 1 -0.000013303 -0.000021345 -0.000012379 11 1 -0.000013315 0.000021352 -0.000012379 12 1 0.000016554 -0.000027360 0.000045236 13 1 -0.000036735 -0.000015127 -0.000001794 14 1 -0.000036806 0.000015099 -0.000001787 15 1 0.000003197 -0.000009982 0.000030129 16 1 0.000003096 0.000010093 0.000030094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159895 RMS 0.000045468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167291 RMS 0.000036425 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 3 4 5 6 DE= -2.59D-06 DEPred=-2.19D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4270D+00 3.4798D-02 Trust test= 1.18D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00858 0.01321 0.01665 0.01741 0.01832 Eigenvalues --- 0.01881 0.02056 0.02088 0.02188 0.02222 Eigenvalues --- 0.02429 0.02429 0.03291 0.15678 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16177 0.22000 0.22318 0.24447 0.25000 Eigenvalues --- 0.26760 0.34715 0.34825 0.34867 0.34878 Eigenvalues --- 0.35004 0.35292 0.35459 0.35514 0.35782 Eigenvalues --- 0.36407 0.37540 0.41631 0.50158 0.51592 Eigenvalues --- 0.53193 0.77481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.27113542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31187 -0.26924 -0.05263 0.00999 Iteration 1 RMS(Cart)= 0.00146701 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81049 0.00017 0.00004 0.00040 0.00044 2.81093 R2 2.78443 -0.00005 0.00005 -0.00024 -0.00019 2.78424 R3 2.53916 -0.00009 0.00020 -0.00030 -0.00009 2.53906 R4 2.78443 -0.00005 0.00005 -0.00024 -0.00019 2.78424 R5 2.53916 -0.00009 0.00020 -0.00030 -0.00010 2.53906 R6 2.54502 -0.00003 0.00007 -0.00008 -0.00002 2.54501 R7 2.05994 -0.00003 0.00001 -0.00010 -0.00009 2.05986 R8 2.75552 0.00004 -0.00011 0.00015 0.00004 2.75555 R9 2.05726 0.00002 -0.00003 0.00006 0.00003 2.05729 R10 2.54502 -0.00003 0.00007 -0.00008 -0.00002 2.54501 R11 2.05726 0.00002 -0.00003 0.00006 0.00003 2.05729 R12 2.05994 -0.00003 0.00001 -0.00010 -0.00009 2.05986 R13 2.04087 -0.00002 0.00012 -0.00007 0.00006 2.04093 R14 2.04001 -0.00001 -0.00009 -0.00004 -0.00014 2.03987 R15 2.04087 -0.00002 0.00012 -0.00007 0.00005 2.04093 R16 2.04001 -0.00001 -0.00009 -0.00004 -0.00014 2.03987 A1 2.04482 -0.00001 0.00003 -0.00002 0.00000 2.04482 A2 2.14202 0.00008 -0.00013 0.00035 0.00022 2.14224 A3 2.09635 -0.00007 0.00010 -0.00033 -0.00023 2.09612 A4 2.04482 -0.00001 0.00003 -0.00002 0.00001 2.04482 A5 2.14202 0.00008 -0.00013 0.00035 0.00022 2.14224 A6 2.09635 -0.00007 0.00010 -0.00033 -0.00023 2.09612 A7 2.13214 0.00000 -0.00009 0.00003 -0.00007 2.13207 A8 2.03047 0.00000 0.00025 -0.00007 0.00018 2.03065 A9 2.12058 -0.00001 -0.00016 0.00004 -0.00011 2.12046 A10 2.10622 0.00001 0.00007 0.00000 0.00006 2.10629 A11 2.12954 -0.00002 -0.00004 -0.00010 -0.00014 2.12940 A12 2.04742 0.00001 -0.00003 0.00010 0.00008 2.04749 A13 2.10622 0.00001 0.00007 0.00000 0.00006 2.10629 A14 2.04742 0.00001 -0.00003 0.00010 0.00008 2.04749 A15 2.12954 -0.00002 -0.00004 -0.00010 -0.00014 2.12940 A16 2.13214 0.00000 -0.00009 0.00003 -0.00007 2.13207 A17 2.03047 0.00000 0.00025 -0.00007 0.00018 2.03065 A18 2.12058 -0.00001 -0.00016 0.00004 -0.00012 2.12046 A19 2.15896 -0.00003 -0.00007 -0.00028 -0.00035 2.15861 A20 2.15337 0.00000 -0.00002 0.00008 0.00006 2.15344 A21 1.97085 0.00002 0.00009 0.00020 0.00029 1.97114 A22 2.15896 -0.00003 -0.00007 -0.00028 -0.00035 2.15861 A23 2.15337 0.00000 -0.00002 0.00008 0.00006 2.15344 A24 1.97085 0.00002 0.00008 0.00020 0.00029 1.97114 D1 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D2 -3.14092 0.00000 -0.00003 -0.00055 -0.00059 -3.14151 D3 3.14064 0.00000 0.00003 0.00055 0.00059 3.14123 D4 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D5 0.00255 -0.00002 -0.00090 -0.00116 -0.00206 0.00050 D6 -3.13896 -0.00002 -0.00098 -0.00138 -0.00236 -3.14132 D7 -3.13824 -0.00002 -0.00093 -0.00170 -0.00263 -3.14087 D8 0.00343 -0.00002 -0.00101 -0.00192 -0.00293 0.00050 D9 -0.00063 0.00001 0.00085 -0.00006 0.00079 0.00016 D10 3.14070 0.00002 0.00062 -0.00009 0.00052 3.14123 D11 3.14012 0.00002 0.00088 0.00051 0.00139 3.14151 D12 -0.00174 0.00003 0.00065 0.00048 0.00113 -0.00061 D13 -0.00237 0.00002 0.00090 0.00116 0.00206 -0.00031 D14 3.13913 0.00002 0.00098 0.00138 0.00236 3.14149 D15 3.13844 0.00002 0.00093 0.00170 0.00263 3.14107 D16 -0.00324 0.00002 0.00101 0.00192 0.00293 -0.00031 D17 0.00062 -0.00001 -0.00085 0.00006 -0.00079 -0.00017 D18 -3.14071 -0.00002 -0.00062 0.00009 -0.00052 -3.14123 D19 -3.14015 -0.00002 -0.00088 -0.00051 -0.00139 -3.14155 D20 0.00171 -0.00003 -0.00065 -0.00048 -0.00113 0.00058 D21 0.00254 -0.00002 -0.00093 -0.00120 -0.00213 0.00041 D22 -3.13984 -0.00002 -0.00086 -0.00051 -0.00137 -3.14121 D23 -3.13895 -0.00002 -0.00102 -0.00143 -0.00245 -3.14140 D24 0.00185 -0.00002 -0.00095 -0.00074 -0.00168 0.00017 D25 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D26 3.14080 0.00000 0.00007 0.00066 0.00073 3.14153 D27 -3.14088 0.00000 -0.00007 -0.00066 -0.00073 3.14158 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 -0.00256 0.00002 0.00093 0.00120 0.00213 -0.00043 D30 3.13896 0.00002 0.00102 0.00143 0.00245 3.14141 D31 3.13982 0.00002 0.00086 0.00051 0.00137 3.14119 D32 -0.00185 0.00002 0.00095 0.00074 0.00168 -0.00016 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005699 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-5.497232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154003 1.546339 0.056121 2 6 0 -1.154266 0.058857 0.056757 3 6 0 -2.340629 -0.613244 0.614974 4 6 0 -3.388452 0.074355 1.107959 5 6 0 -3.388241 1.532530 1.107237 6 6 0 -2.340200 2.219336 0.613612 7 6 0 -0.131026 2.272644 -0.424816 8 6 0 -0.131620 -0.668220 -0.423712 9 1 0 -2.326883 -1.703170 0.608773 10 1 0 -4.263707 -0.424850 1.520186 11 1 0 -4.263367 2.032396 1.518937 12 1 0 -2.326136 3.309251 0.606335 13 1 0 0.764699 1.840276 -0.845722 14 1 0 0.764192 -0.236530 -0.845129 15 1 0 -0.120037 3.352025 -0.430715 16 1 0 -0.121013 -1.747609 -0.428688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 2.526697 1.473357 0.000000 4 C 2.875042 2.469180 1.346759 0.000000 5 C 2.469181 2.875041 2.438064 1.458176 0.000000 6 C 1.473358 2.526696 2.832580 2.438064 1.346759 7 C 1.343615 2.485917 3.780457 4.218139 3.674834 8 C 2.485916 1.343614 2.441641 3.674832 4.218138 9 H 3.498625 2.187348 1.090030 2.129720 3.441613 10 H 3.962239 3.470479 2.133807 1.088673 2.183645 11 H 3.470479 3.962238 3.393152 2.183645 1.088673 12 H 2.187348 3.498625 3.922531 3.441613 2.129720 13 H 2.140359 2.769540 4.218584 4.917724 4.599529 14 H 2.769539 2.140358 3.451626 4.599527 4.917723 15 H 2.136959 3.486002 4.663459 4.877825 4.044381 16 H 3.486001 2.136958 2.702353 4.044378 4.877823 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780456 2.940864 0.000000 9 H 3.922531 4.658024 2.637485 0.000000 10 H 3.393152 5.304579 4.572977 2.493204 0.000000 11 H 2.133807 4.572979 5.304578 4.304976 2.457246 12 H 1.090030 2.637487 4.658023 5.012422 4.304976 13 H 3.451628 1.080013 2.697041 4.922341 6.001099 14 H 4.218584 2.697041 1.080012 3.717473 5.559672 15 H 2.702355 1.079453 4.020267 5.612993 5.936397 16 H 4.663457 4.020267 1.079453 2.438065 4.765471 11 12 13 14 15 11 H 0.000000 12 H 2.493204 0.000000 13 H 5.559674 3.717476 0.000000 14 H 6.001098 4.922341 2.076806 0.000000 15 H 4.765475 2.438069 1.800104 3.719049 0.000000 16 H 5.936394 5.612992 3.719049 1.800103 5.099634 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 -0.620324 0.743741 0.000141 2 6 0 -0.620323 -0.743742 0.000152 3 6 0 0.690578 -1.416290 0.000155 4 6 0 1.848814 -0.729087 -0.000211 5 6 0 1.848813 0.729089 -0.000113 6 6 0 0.690576 1.416291 0.000301 7 6 0 -1.750467 1.470431 -0.000272 8 6 0 -1.750463 -1.470433 -0.000080 9 1 0 0.675128 -2.506210 0.000264 10 1 0 2.816116 -1.228621 -0.000565 11 1 0 2.816115 1.228625 -0.000365 12 1 0 0.675125 2.506211 0.000552 13 1 0 -2.740304 1.038400 -0.000480 14 1 0 -2.740301 -1.038405 -0.000137 15 1 0 -1.762554 2.549816 0.000044 16 1 0 -1.762547 -2.549818 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179930 2.3558878 1.3601351 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 186.6679922457 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872905234068E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.000060213 -0.000004484 -0.000013891 2 6 0.000059437 0.000005341 -0.000013568 3 6 -0.000032313 0.000008992 0.000026417 4 6 -0.000001474 -0.000008349 -0.000000245 5 6 -0.000001427 0.000008373 -0.000000300 6 6 -0.000032001 -0.000008998 0.000026291 7 6 -0.000015062 -0.000042826 -0.000039355 8 6 -0.000014064 0.000042010 -0.000039807 9 1 0.000006982 0.000001526 -0.000003923 10 1 -0.000010075 -0.000005764 -0.000001497 11 1 -0.000010048 0.000005761 -0.000001504 12 1 0.000007010 -0.000001570 -0.000003952 13 1 -0.000017427 0.000013138 0.000018279 14 1 -0.000017173 -0.000013043 0.000018178 15 1 0.000008680 0.000019558 0.000014460 16 1 0.000008742 -0.000019665 0.000014415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060213 RMS 0.000021338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037623 RMS 0.000011748 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -5.93D-07 DEPred=-5.50D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.61D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00761 0.01321 0.01665 0.01693 0.01832 Eigenvalues --- 0.01881 0.02087 0.02088 0.02188 0.02214 Eigenvalues --- 0.02429 0.02429 0.03430 0.15892 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16222 0.22000 0.22571 0.24447 0.25000 Eigenvalues --- 0.26573 0.34825 0.34845 0.34867 0.34880 Eigenvalues --- 0.35178 0.35292 0.35502 0.35514 0.35782 Eigenvalues --- 0.36375 0.37791 0.42341 0.50158 0.51592 Eigenvalues --- 0.53214 0.77000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.27814662D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03552 -0.01534 -0.02042 -0.00294 0.00317 Iteration 1 RMS(Cart)= 0.00024470 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81093 -0.00001 0.00003 -0.00007 -0.00004 2.81090 R2 2.78424 0.00004 0.00001 0.00008 0.00009 2.78433 R3 2.53906 -0.00002 0.00000 -0.00001 -0.00001 2.53906 R4 2.78424 0.00004 0.00001 0.00008 0.00009 2.78433 R5 2.53906 -0.00002 0.00000 0.00000 0.00000 2.53906 R6 2.54501 0.00000 0.00000 0.00001 0.00001 2.54502 R7 2.05986 0.00000 0.00000 0.00000 -0.00001 2.05985 R8 2.75555 0.00000 -0.00001 0.00002 0.00000 2.75556 R9 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R10 2.54501 0.00000 0.00000 0.00001 0.00001 2.54502 R11 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R12 2.05986 0.00000 0.00000 0.00000 -0.00001 2.05985 R13 2.04093 -0.00003 0.00000 -0.00005 -0.00006 2.04087 R14 2.03987 0.00002 0.00000 0.00005 0.00004 2.03991 R15 2.04093 -0.00003 0.00000 -0.00005 -0.00006 2.04087 R16 2.03987 0.00002 0.00000 0.00005 0.00004 2.03992 A1 2.04482 -0.00001 0.00000 -0.00004 -0.00004 2.04478 A2 2.14224 0.00001 0.00001 0.00002 0.00002 2.14226 A3 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A4 2.04482 -0.00001 0.00000 -0.00004 -0.00004 2.04478 A5 2.14224 0.00001 0.00001 0.00002 0.00002 2.14226 A6 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A7 2.13207 0.00002 0.00000 0.00009 0.00008 2.13216 A8 2.03065 -0.00002 0.00003 -0.00011 -0.00008 2.03057 A9 2.12046 0.00000 -0.00003 0.00002 0.00000 2.12046 A10 2.10629 -0.00001 0.00001 -0.00005 -0.00004 2.10625 A11 2.12940 0.00000 -0.00001 0.00002 0.00001 2.12941 A12 2.04749 0.00001 0.00001 0.00003 0.00003 2.04753 A13 2.10629 -0.00001 0.00001 -0.00005 -0.00004 2.10625 A14 2.04749 0.00001 0.00001 0.00003 0.00003 2.04753 A15 2.12940 0.00000 -0.00001 0.00002 0.00001 2.12941 A16 2.13207 0.00002 0.00000 0.00009 0.00008 2.13216 A17 2.03065 -0.00002 0.00003 -0.00011 -0.00008 2.03057 A18 2.12046 0.00000 -0.00003 0.00002 0.00000 2.12046 A19 2.15861 0.00000 -0.00001 -0.00001 -0.00002 2.15859 A20 2.15344 0.00000 -0.00001 0.00002 0.00001 2.15345 A21 1.97114 0.00000 0.00001 -0.00001 0.00000 1.97115 A22 2.15861 0.00000 -0.00001 -0.00001 -0.00002 2.15859 A23 2.15344 0.00000 -0.00001 0.00002 0.00001 2.15345 A24 1.97114 0.00000 0.00001 -0.00001 0.00000 1.97114 D1 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D2 -3.14151 0.00000 0.00002 -0.00015 -0.00013 3.14155 D3 3.14123 0.00000 -0.00002 0.00015 0.00013 3.14136 D4 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D5 0.00050 0.00000 -0.00011 -0.00032 -0.00043 0.00007 D6 -3.14132 0.00000 -0.00010 -0.00008 -0.00017 -3.14150 D7 -3.14087 -0.00001 -0.00008 -0.00047 -0.00055 -3.14142 D8 0.00050 0.00000 -0.00007 -0.00022 -0.00030 0.00020 D9 0.00016 -0.00001 0.00027 -0.00041 -0.00013 0.00003 D10 3.14123 0.00001 0.00026 0.00022 0.00048 -3.14148 D11 3.14151 -0.00001 0.00025 -0.00026 -0.00001 3.14151 D12 -0.00061 0.00002 0.00024 0.00037 0.00061 0.00000 D13 -0.00031 0.00000 0.00011 0.00032 0.00043 0.00011 D14 3.14149 0.00000 0.00010 0.00008 0.00017 -3.14152 D15 3.14107 0.00001 0.00008 0.00047 0.00055 -3.14156 D16 -0.00031 0.00000 0.00008 0.00022 0.00030 -0.00001 D17 -0.00017 0.00001 -0.00027 0.00041 0.00014 -0.00004 D18 -3.14123 -0.00001 -0.00026 -0.00022 -0.00048 3.14148 D19 -3.14155 0.00001 -0.00025 0.00026 0.00001 -3.14154 D20 0.00058 -0.00002 -0.00024 -0.00037 -0.00061 -0.00002 D21 0.00041 -0.00001 -0.00011 -0.00033 -0.00044 -0.00003 D22 -3.14121 -0.00001 -0.00012 -0.00031 -0.00043 3.14155 D23 -3.14140 0.00000 -0.00010 -0.00007 -0.00018 -3.14158 D24 0.00017 0.00000 -0.00011 -0.00005 -0.00016 0.00000 D25 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D26 3.14153 0.00000 -0.00001 0.00002 0.00001 3.14155 D27 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14157 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 -0.00043 0.00001 0.00011 0.00033 0.00044 0.00002 D30 3.14141 0.00000 0.00010 0.00007 0.00018 3.14158 D31 3.14119 0.00001 0.00012 0.00031 0.00043 -3.14157 D32 -0.00016 0.00000 0.00011 0.00005 0.00016 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-3.976134D-08 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(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.08 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(8,14) 1.08 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1598 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7414 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0989 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1598 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7414 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1588 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3476 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4936 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6814 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0058 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3128 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6814 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3128 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0058 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1588 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3476 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4936 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6791 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.3829 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9381 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.6791 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.3828 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.9381 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0073 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0049 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9792 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0086 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0284 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9846 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9585 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0284 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0094 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -180.0209 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 179.9955 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) -0.0348 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.018 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -180.0059 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -180.0298 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0178 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -0.0099 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) 180.0208 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -179.9973 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 0.0333 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0236 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.0222 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9891 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0095 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0022 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9965 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9992 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0021 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0244 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9893 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -180.023 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154003 1.546339 0.056121 2 6 0 -1.154266 0.058857 0.056757 3 6 0 -2.340629 -0.613244 0.614974 4 6 0 -3.388452 0.074355 1.107959 5 6 0 -3.388241 1.532530 1.107237 6 6 0 -2.340200 2.219336 0.613612 7 6 0 -0.131026 2.272644 -0.424816 8 6 0 -0.131620 -0.668220 -0.423712 9 1 0 -2.326883 -1.703170 0.608773 10 1 0 -4.263707 -0.424850 1.520186 11 1 0 -4.263367 2.032396 1.518937 12 1 0 -2.326136 3.309251 0.606335 13 1 0 0.764699 1.840276 -0.845722 14 1 0 0.764192 -0.236530 -0.845129 15 1 0 -0.120037 3.352025 -0.430715 16 1 0 -0.121013 -1.747609 -0.428688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 2.526697 1.473357 0.000000 4 C 2.875042 2.469180 1.346759 0.000000 5 C 2.469181 2.875041 2.438064 1.458176 0.000000 6 C 1.473358 2.526696 2.832580 2.438064 1.346759 7 C 1.343615 2.485917 3.780457 4.218139 3.674834 8 C 2.485916 1.343614 2.441641 3.674832 4.218138 9 H 3.498625 2.187348 1.090030 2.129720 3.441613 10 H 3.962239 3.470479 2.133807 1.088673 2.183645 11 H 3.470479 3.962238 3.393152 2.183645 1.088673 12 H 2.187348 3.498625 3.922531 3.441613 2.129720 13 H 2.140359 2.769540 4.218584 4.917724 4.599529 14 H 2.769539 2.140358 3.451626 4.599527 4.917723 15 H 2.136959 3.486002 4.663459 4.877825 4.044381 16 H 3.486001 2.136958 2.702353 4.044378 4.877823 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780456 2.940864 0.000000 9 H 3.922531 4.658024 2.637485 0.000000 10 H 3.393152 5.304579 4.572977 2.493204 0.000000 11 H 2.133807 4.572979 5.304578 4.304976 2.457246 12 H 1.090030 2.637487 4.658023 5.012422 4.304976 13 H 3.451628 1.080013 2.697041 4.922341 6.001099 14 H 4.218584 2.697041 1.080012 3.717473 5.559672 15 H 2.702355 1.079453 4.020267 5.612993 5.936397 16 H 4.663457 4.020267 1.079453 2.438065 4.765471 11 12 13 14 15 11 H 0.000000 12 H 2.493204 0.000000 13 H 5.559674 3.717476 0.000000 14 H 6.001098 4.922341 2.076806 0.000000 15 H 4.765475 2.438069 1.800104 3.719049 0.000000 16 H 5.936394 5.612992 3.719049 1.800103 5.099634 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 -0.620324 0.743741 0.000141 2 6 0 -0.620323 -0.743742 0.000152 3 6 0 0.690578 -1.416290 0.000155 4 6 0 1.848814 -0.729087 -0.000211 5 6 0 1.848813 0.729089 -0.000113 6 6 0 0.690576 1.416291 0.000301 7 6 0 -1.750467 1.470431 -0.000272 8 6 0 -1.750463 -1.470433 -0.000080 9 1 0 0.675128 -2.506210 0.000264 10 1 0 2.816116 -1.228621 -0.000565 11 1 0 2.816115 1.228625 -0.000365 12 1 0 0.675125 2.506211 0.000552 13 1 0 -2.740304 1.038400 -0.000480 14 1 0 -2.740301 -1.038405 -0.000137 15 1 0 -1.762554 2.549816 0.000044 16 1 0 -1.762547 -2.549818 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179930 2.3558878 1.3601351 ********************************************************************** 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 -0.98691 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14645 0.15761 0.17106 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169427 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366006 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853878 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849255 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841792 0.000000 0.000000 0.000000 14 H 0.000000 0.841792 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 H 0.000000 0.000000 0.000000 0.843603 Mulliken charges: 1 1 C 0.062109 2 C 0.062109 3 C -0.169427 4 C -0.138148 5 C -0.138148 6 C -0.169427 7 C -0.366006 8 C -0.366006 9 H 0.150745 10 H 0.146122 11 H 0.146122 12 H 0.150745 13 H 0.158208 14 H 0.158208 15 H 0.156397 16 H 0.156397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062109 3 C -0.018682 4 C 0.007974 5 C 0.007974 6 C -0.018682 7 C -0.051401 8 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0003 Tot= 0.2469 N-N= 1.866679922457D+02 E-N=-3.231329078861D+02 KE=-2.480827666289D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8|AF2115|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.1540030893,1.5463393593,0.0561210123|C,-1.15426632 54,0.0588569885,0.0567568429|C,-2.3406286875,-0.6132436916,0.614974052 |C,-3.3884518839,0.0743545391,1.1079591182|C,-3.3882407069,1.532529861 5,1.1072370995|C,-2.3401995326,2.2193361256,0.6136117159|C,-0.13102598 55,2.2726435792,-0.4248160447|C,-0.1316196412,-0.6682198866,-0.4237121 095|H,-2.3268828095,-1.7031697241,0.6087727841|H,-4.2637072144,-0.4248 500955,1.5201863791|H,-4.2633665659,2.0323959305,1.5189374855|H,-2.326 136306,3.3092514956,0.6063351301|H,0.7646994064,1.8402756541,-0.845721 9115|H,0.7641918489,-0.2365298703,-0.845129084|H,-0.1200367334,3.35202 45634,-0.4307154308|H,-0.1210130535,-1.7476093088,-0.4286880392||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.039e-009|RMSF=2.134e -005|Dipole=-0.0879502,0.000033,0.0412269|PG=C01 [X(C8H8)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:51:09 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1540030893,1.5463393593,0.0561210123 C,0,-1.1542663254,0.0588569885,0.0567568429 C,0,-2.3406286875,-0.6132436916,0.614974052 C,0,-3.3884518839,0.0743545391,1.1079591182 C,0,-3.3882407069,1.5325298615,1.1072370995 C,0,-2.3401995326,2.2193361256,0.6136117159 C,0,-0.1310259855,2.2726435792,-0.4248160447 C,0,-0.1316196412,-0.6682198866,-0.4237121095 H,0,-2.3268828095,-1.7031697241,0.6087727841 H,0,-4.2637072144,-0.4248500955,1.5201863791 H,0,-4.2633665659,2.0323959305,1.5189374855 H,0,-2.326136306,3.3092514956,0.6063351301 H,0,0.7646994064,1.8402756541,-0.8457219115 H,0,0.7641918489,-0.2365298703,-0.845129084 H,0,-0.1200367334,3.3520245634,-0.4307154308 H,0,-0.1210130535,-1.7476093088,-0.4286880392 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(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1598 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7414 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0989 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1598 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7414 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0988 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1588 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3476 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4936 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6814 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0058 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3128 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6814 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3128 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0058 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1588 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3476 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4936 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.6791 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 123.3829 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 112.9381 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.6791 calculate D2E/DX2 analytically ! ! A23 A(2,8,16) 123.3828 calculate D2E/DX2 analytically ! ! A24 A(14,8,16) 112.9381 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0073 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9951 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9792 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0086 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0284 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9846 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9585 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0284 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 0.0094 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 179.9791 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 179.9955 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) -0.0348 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.018 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.9941 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.9702 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.0178 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -0.0099 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,16) -179.9792 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -179.9973 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,16) 0.0333 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0236 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9778 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9891 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0095 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0022 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9965 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.9992 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0021 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0244 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9893 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.977 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0093 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154003 1.546339 0.056121 2 6 0 -1.154266 0.058857 0.056757 3 6 0 -2.340629 -0.613244 0.614974 4 6 0 -3.388452 0.074355 1.107959 5 6 0 -3.388241 1.532530 1.107237 6 6 0 -2.340200 2.219336 0.613612 7 6 0 -0.131026 2.272644 -0.424816 8 6 0 -0.131620 -0.668220 -0.423712 9 1 0 -2.326883 -1.703170 0.608773 10 1 0 -4.263707 -0.424850 1.520186 11 1 0 -4.263367 2.032396 1.518937 12 1 0 -2.326136 3.309251 0.606335 13 1 0 0.764699 1.840276 -0.845722 14 1 0 0.764192 -0.236530 -0.845129 15 1 0 -0.120037 3.352025 -0.430715 16 1 0 -0.121013 -1.747609 -0.428688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 2.526697 1.473357 0.000000 4 C 2.875042 2.469180 1.346759 0.000000 5 C 2.469181 2.875041 2.438064 1.458176 0.000000 6 C 1.473358 2.526696 2.832580 2.438064 1.346759 7 C 1.343615 2.485917 3.780457 4.218139 3.674834 8 C 2.485916 1.343614 2.441641 3.674832 4.218138 9 H 3.498625 2.187348 1.090030 2.129720 3.441613 10 H 3.962239 3.470479 2.133807 1.088673 2.183645 11 H 3.470479 3.962238 3.393152 2.183645 1.088673 12 H 2.187348 3.498625 3.922531 3.441613 2.129720 13 H 2.140359 2.769540 4.218584 4.917724 4.599529 14 H 2.769539 2.140358 3.451626 4.599527 4.917723 15 H 2.136959 3.486002 4.663459 4.877825 4.044381 16 H 3.486001 2.136958 2.702353 4.044378 4.877823 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780456 2.940864 0.000000 9 H 3.922531 4.658024 2.637485 0.000000 10 H 3.393152 5.304579 4.572977 2.493204 0.000000 11 H 2.133807 4.572979 5.304578 4.304976 2.457246 12 H 1.090030 2.637487 4.658023 5.012422 4.304976 13 H 3.451628 1.080013 2.697041 4.922341 6.001099 14 H 4.218584 2.697041 1.080012 3.717473 5.559672 15 H 2.702355 1.079453 4.020267 5.612993 5.936397 16 H 4.663457 4.020267 1.079453 2.438065 4.765471 11 12 13 14 15 11 H 0.000000 12 H 2.493204 0.000000 13 H 5.559674 3.717476 0.000000 14 H 6.001098 4.922341 2.076806 0.000000 15 H 4.765475 2.438069 1.800104 3.719049 0.000000 16 H 5.936394 5.612992 3.719049 1.800103 5.099634 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 -0.620324 0.743741 0.000141 2 6 0 -0.620323 -0.743742 0.000152 3 6 0 0.690578 -1.416290 0.000155 4 6 0 1.848814 -0.729087 -0.000211 5 6 0 1.848813 0.729089 -0.000113 6 6 0 0.690576 1.416291 0.000301 7 6 0 -1.750467 1.470431 -0.000272 8 6 0 -1.750463 -1.470433 -0.000080 9 1 0 0.675128 -2.506210 0.000264 10 1 0 2.816116 -1.228621 -0.000565 11 1 0 2.816115 1.228625 -0.000365 12 1 0 0.675125 2.506211 0.000552 13 1 0 -2.740304 1.038400 -0.000480 14 1 0 -2.740301 -1.038405 -0.000137 15 1 0 -1.762554 2.549816 0.000044 16 1 0 -1.762547 -2.549818 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179930 2.3558878 1.3601351 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 186.6679922457 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\Xylylene.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=898255. 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) = 0.872905234089E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -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=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-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 74.08 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 -0.98691 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14645 0.15761 0.17106 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169427 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366006 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853878 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849255 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841792 0.000000 0.000000 0.000000 14 H 0.000000 0.841792 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 H 0.000000 0.000000 0.000000 0.843603 Mulliken charges: 1 1 C 0.062109 2 C 0.062109 3 C -0.169427 4 C -0.138148 5 C -0.138148 6 C -0.169427 7 C -0.366006 8 C -0.366006 9 H 0.150745 10 H 0.146122 11 H 0.146122 12 H 0.150745 13 H 0.158208 14 H 0.158208 15 H 0.156397 16 H 0.156397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062109 3 C -0.018682 4 C 0.007974 5 C 0.007974 6 C -0.018682 7 C -0.051401 8 C -0.051401 APT charges: 1 1 C 0.072209 2 C 0.072209 3 C -0.193732 4 C -0.153130 5 C -0.153130 6 C -0.193732 7 C -0.463294 8 C -0.463294 9 H 0.172903 10 H 0.178359 11 H 0.178359 12 H 0.172903 13 H 0.165530 14 H 0.165530 15 H 0.221132 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072209 2 C 0.072209 3 C -0.020829 4 C 0.025229 5 C 0.025229 6 C -0.020829 7 C -0.076632 8 C -0.076633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0003 Tot= 0.2469 N-N= 1.866679922457D+02 E-N=-3.231329078841D+02 KE=-2.480827666084D+01 Exact polarizability: 107.323 0.000 101.906 0.002 -0.002 13.023 Approx polarizability: 84.773 0.000 65.485 0.001 -0.001 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 --- -1.6330 -0.4641 -0.0031 0.2416 0.8774 2.2359 Low frequencies --- 6.2918 194.4396 337.1728 Diagonal vibrational polarizability: 2.6905717 2.6604364 10.8009677 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 -- 6.2908 194.4396 337.1728 Red. masses -- 3.1296 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8179 0.0685 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 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 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 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2756 410.9273 419.8662 Red. masses -- 2.0943 2.2750 2.9210 Frc consts -- 0.1841 0.2263 0.3034 IR Inten -- 0.0000 9.3305 2.1020 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 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 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 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5323 553.9476 576.4963 Red. masses -- 4.7285 6.8549 1.0733 Frc consts -- 0.6247 1.2393 0.2102 IR Inten -- 0.4046 0.8631 12.2949 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 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 16 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 595.0170 707.7292 805.4482 Red. masses -- 1.1187 2.6665 1.2630 Frc consts -- 0.2334 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0498 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 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 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 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6092 836.6629 895.7677 Red. masses -- 5.9980 3.4499 1.5248 Frc consts -- 2.3624 1.4228 0.7209 IR Inten -- 1.9292 0.7520 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 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 8 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 10 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 11 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 12 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 13 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 14 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 15 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 16 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.5214 954.2445 958.8987 Red. masses -- 1.5682 1.5645 1.4496 Frc consts -- 0.8366 0.8393 0.7853 IR Inten -- 5.9386 2.6768 0.0370 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 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 8 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 9 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 -0.08 -0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 11 1 -0.08 0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 12 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7422 1029.2215 1036.8064 Red. masses -- 1.6673 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9387 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 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 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 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1249 1163.6471 1194.5559 Red. masses -- 1.8780 1.4184 1.0638 Frc consts -- 1.3367 1.1316 0.8944 IR Inten -- 3.3495 16.1304 3.3851 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 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 8 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 11 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0724 1314.9944 1330.1259 Red. masses -- 1.3563 1.2500 1.1720 Frc consts -- 1.2849 1.2736 1.2217 IR Inten -- 0.0115 7.4012 33.1929 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 6 0.01 -0.03 0.00 -0.07 0.04 0.00 0.02 0.02 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.00 5 6 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 6 6 -0.01 -0.03 0.00 0.07 0.04 0.00 0.02 -0.02 0.00 7 6 -0.01 -0.04 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 8 6 0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 9 1 0.67 -0.04 0.00 0.16 0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 0.17 0.33 0.00 -0.06 -0.04 0.00 11 1 0.00 -0.04 0.00 -0.17 0.33 0.00 -0.06 0.04 0.00 12 1 -0.67 -0.04 0.00 -0.16 0.02 0.00 -0.21 -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 1 0.04 0.08 0.00 0.14 0.34 0.00 -0.18 -0.46 0.00 15 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 0.00 16 1 -0.14 -0.02 0.00 0.43 -0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.7109 1378.1100 1415.0104 Red. masses -- 1.5166 1.7722 6.0153 Frc consts -- 1.6398 1.9831 7.0962 IR Inten -- 2.0669 4.0731 23.3122 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 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 4 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 6 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 7 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 8 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 1 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 12 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 13 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 14 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 16 1 0.34 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7274 1748.4758 1748.5930 Red. masses -- 10.1092 9.7324 9.4677 Frc consts -- 17.5333 17.5303 17.0558 IR Inten -- 0.3023 1.3497 0.8817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.37 -0.31 0.00 0.31 -0.18 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.19 0.00 3 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.11 -0.10 0.00 0.25 0.14 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 6 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 7 6 0.07 -0.06 0.00 -0.32 0.21 0.00 -0.28 0.17 0.00 8 6 0.07 0.06 0.00 -0.31 -0.20 0.00 0.29 0.17 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 11 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 -0.04 -0.19 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.08 0.00 0.03 -0.11 0.00 13 1 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.16 -0.09 0.00 14 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.17 -0.10 0.00 15 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 16 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 34 35 36 A A A Frequencies -- 1765.9781 2726.9163 2727.0008 Red. masses -- 9.7949 1.0956 1.0941 Frc consts -- 17.9979 4.8002 4.7940 IR Inten -- 0.0373 43.3096 37.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 8 6 0.19 0.12 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 9 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 10 1 -0.04 0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 11 1 0.04 0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 12 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 13 1 -0.10 -0.04 0.00 0.50 0.18 0.00 0.48 0.18 0.00 14 1 0.10 -0.04 0.00 0.49 -0.17 0.00 -0.49 0.18 0.00 15 1 0.02 0.12 0.00 -0.04 0.46 0.00 -0.04 0.46 0.00 16 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 0.04 0.47 0.00 37 38 39 A A A Frequencies -- 2745.0054 2748.6143 2755.6451 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.7801 38.8878 97.7647 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 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 16 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4690 2781.8940 2788.6557 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.7060 239.6293 114.8408 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 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 8 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 11 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 13 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 15 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 16 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82819 766.055651326.88381 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) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21799 2.35589 1.36014 Zero-point vibrational energy 325784.7 (Joules/Mol) 77.86441 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.05 279.75 485.12 555.76 591.23 (Kelvin) 604.09 681.31 797.01 829.45 856.10 1018.26 1158.86 1176.36 1203.77 1288.81 1369.03 1372.94 1379.64 1415.38 1480.82 1491.73 1581.39 1674.23 1718.70 1824.47 1891.98 1913.75 1949.12 1982.79 2035.88 2468.55 2515.66 2515.83 2540.85 3923.42 3923.54 3949.45 3954.64 3964.75 3977.45 4002.52 4012.25 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090833 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.983 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.543 19.311 Vibration 1 0.593 1.987 8.932 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 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 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.165862D-41 -41.780254 -96.202590 Total V=0 0.197099D+16 15.294683 35.217310 Vib (Bot) 0.147076D-54 -54.832459 -126.256403 Vib (Bot) 1 0.329398D+02 1.517722 3.494683 Vib (Bot) 2 0.102764D+01 0.011841 0.027264 Vib (Bot) 3 0.551693D+00 -0.258303 -0.594764 Vib (Bot) 4 0.466010D+00 -0.331605 -0.763549 Vib (Bot) 5 0.430245D+00 -0.366284 -0.843401 Vib (Bot) 6 0.418246D+00 -0.378568 -0.871685 Vib (Bot) 7 0.355143D+00 -0.449597 -1.035236 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265054 Vib (Bot) 9 0.265252D+00 -0.576342 -1.327077 Vib (Bot) 10 0.252236D+00 -0.598193 -1.377391 Vib (V=0) 0.174775D+03 2.242478 5.163497 Vib (V=0) 1 0.334436D+02 1.524314 3.509862 Vib (V=0) 2 0.164282D+01 0.215591 0.496416 Vib (V=0) 3 0.124456D+01 0.095015 0.218780 Vib (V=0) 4 0.118349D+01 0.073166 0.168472 Vib (V=0) 5 0.115963D+01 0.064319 0.148100 Vib (V=0) 6 0.115187D+01 0.061402 0.141384 Vib (V=0) 7 0.111329D+01 0.046609 0.107321 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106600D+01 0.027758 0.063915 Vib (V=0) 10 0.106002D+01 0.025314 0.058288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270276D+06 5.431808 12.507200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060213 -0.000004484 -0.000013891 2 6 0.000059436 0.000005341 -0.000013569 3 6 -0.000032313 0.000008992 0.000026417 4 6 -0.000001474 -0.000008350 -0.000000244 5 6 -0.000001427 0.000008374 -0.000000300 6 6 -0.000032001 -0.000008999 0.000026290 7 6 -0.000015063 -0.000042826 -0.000039355 8 6 -0.000014064 0.000042010 -0.000039807 9 1 0.000006982 0.000001526 -0.000003923 10 1 -0.000010076 -0.000005764 -0.000001497 11 1 -0.000010048 0.000005762 -0.000001504 12 1 0.000007011 -0.000001570 -0.000003951 13 1 -0.000017427 0.000013138 0.000018279 14 1 -0.000017173 -0.000013043 0.000018179 15 1 0.000008680 0.000019558 0.000014461 16 1 0.000008743 -0.000019664 0.000014415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060213 RMS 0.000021338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037623 RMS 0.000011748 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 0.02338 0.02893 Eigenvalues --- 0.03046 0.04437 0.04448 0.08569 0.08589 Eigenvalues --- 0.10410 0.10591 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14738 0.15352 0.16556 Eigenvalues --- 0.18517 0.26236 0.26378 0.26900 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37885 Eigenvalues --- 0.38733 0.39908 0.42612 0.66342 0.71789 Eigenvalues --- 0.75009 0.76596 Angle between quadratic step and forces= 62.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027132 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81093 -0.00001 0.00000 -0.00005 -0.00005 2.81089 R2 2.78424 0.00004 0.00000 0.00011 0.00011 2.78435 R3 2.53906 -0.00002 0.00000 -0.00004 -0.00004 2.53902 R4 2.78424 0.00004 0.00000 0.00011 0.00011 2.78435 R5 2.53906 -0.00002 0.00000 -0.00004 -0.00004 2.53902 R6 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75555 0.00000 0.00000 0.00002 0.00002 2.75557 R9 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R10 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R11 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.04093 -0.00003 0.00000 -0.00011 -0.00011 2.04082 R14 2.03987 0.00002 0.00000 0.00009 0.00009 2.03996 R15 2.04093 -0.00003 0.00000 -0.00011 -0.00011 2.04082 R16 2.03987 0.00002 0.00000 0.00009 0.00009 2.03996 A1 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A2 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A3 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A4 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A5 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A6 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A7 2.13207 0.00002 0.00000 0.00012 0.00012 2.13219 A8 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A9 2.12046 0.00000 0.00000 0.00003 0.00003 2.12050 A10 2.10629 -0.00001 0.00000 -0.00006 -0.00006 2.10623 A11 2.12940 0.00000 0.00000 0.00002 0.00002 2.12942 A12 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 A13 2.10629 -0.00001 0.00000 -0.00006 -0.00006 2.10623 A14 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 A15 2.12940 0.00000 0.00000 0.00002 0.00002 2.12942 A16 2.13207 0.00002 0.00000 0.00012 0.00012 2.13219 A17 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A18 2.12046 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.15861 0.00000 0.00000 0.00006 0.00006 2.15867 A20 2.15344 0.00000 0.00000 -0.00002 -0.00002 2.15342 A21 1.97114 0.00000 0.00000 -0.00004 -0.00004 1.97110 A22 2.15861 0.00000 0.00000 0.00006 0.00006 2.15867 A23 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15342 A24 1.97114 0.00000 0.00000 -0.00004 -0.00004 1.97110 D1 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00004 D2 -3.14151 0.00000 0.00000 -0.00013 -0.00013 3.14155 D3 3.14123 0.00000 0.00000 0.00032 0.00032 3.14155 D4 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D5 0.00050 0.00000 0.00000 -0.00047 -0.00047 0.00003 D6 -3.14132 0.00000 0.00000 -0.00024 -0.00024 -3.14157 D7 -3.14087 -0.00001 0.00000 -0.00069 -0.00069 -3.14156 D8 0.00050 0.00000 0.00000 -0.00047 -0.00047 0.00003 D9 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D10 3.14123 0.00001 0.00000 0.00037 0.00037 3.14159 D11 3.14151 -0.00001 0.00000 0.00007 0.00007 3.14159 D12 -0.00061 0.00002 0.00000 0.00060 0.00060 0.00000 D13 -0.00031 0.00000 0.00000 0.00034 0.00034 0.00003 D14 3.14149 0.00000 0.00000 0.00013 0.00013 -3.14157 D15 3.14107 0.00001 0.00000 0.00055 0.00055 -3.14156 D16 -0.00031 0.00000 0.00000 0.00034 0.00034 0.00003 D17 -0.00017 0.00001 0.00000 0.00017 0.00017 0.00000 D18 -3.14123 -0.00001 0.00000 -0.00036 -0.00036 3.14159 D19 -3.14155 0.00001 0.00000 -0.00005 -0.00005 3.14159 D20 0.00058 -0.00002 0.00000 -0.00059 -0.00059 0.00000 D21 0.00041 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D22 -3.14121 -0.00001 0.00000 -0.00039 -0.00039 3.14159 D23 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D24 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00000 D25 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D26 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D29 -0.00043 0.00001 0.00000 0.00042 0.00042 0.00000 D30 3.14141 0.00000 0.00000 0.00019 0.00019 -3.14159 D31 3.14119 0.00001 0.00000 0.00040 0.00040 3.14159 D32 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-4.396216D-08 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(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.08 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(8,14) 1.08 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1598 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7414 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0989 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1598 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7414 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1588 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3476 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4936 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6814 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0058 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3128 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6814 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3128 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0058 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1588 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3476 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4936 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6791 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.3829 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9381 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.6791 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.3828 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.9381 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0073 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0049 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9792 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0086 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0284 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9846 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9585 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0284 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0094 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 179.9791 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 179.9955 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) -0.0348 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.018 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -180.0059 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -180.0298 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0178 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -0.0099 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) 180.0208 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) 180.0027 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 0.0333 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0236 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.0222 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9891 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0095 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0022 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9965 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9992 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0021 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0244 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -180.0107 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.977 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8|AF2115|15-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.1540030893,1.5463393593,0.0561210123|C,-1.154 2663254,0.0588569885,0.0567568429|C,-2.3406286875,-0.6132436916,0.6149 74052|C,-3.3884518839,0.0743545391,1.1079591182|C,-3.3882407069,1.5325 298615,1.1072370995|C,-2.3401995326,2.2193361256,0.6136117159|C,-0.131 0259855,2.2726435792,-0.4248160447|C,-0.1316196412,-0.6682198866,-0.42 37121095|H,-2.3268828095,-1.7031697241,0.6087727841|H,-4.2637072144,-0 .4248500955,1.5201863791|H,-4.2633665659,2.0323959305,1.5189374855|H,- 2.326136306,3.3092514956,0.6063351301|H,0.7646994064,1.8402756541,-0.8 457219115|H,0.7641918489,-0.2365298703,-0.845129084|H,-0.1200367334,3. 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:51:21 2017.