Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8640. 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 03-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene. 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 -6.3052 -0.6772 0.00026 C -4.9324 -0.6772 0.00026 C -4.21046 0.54792 0.00026 C -4.92833 1.77179 0.00063 C -6.34975 1.74241 0.00079 C -7.02125 0.54444 0.0005 H -2.2346 -0.33787 0.00001 H -6.86593 -1.62355 0.00018 H -4.36761 -1.62152 0.00004 C -2.78873 0.57746 0. C -4.20558 2.99651 0.00075 H -6.89699 2.69687 0.00087 H -8.12089 0.51807 0.0006 H -4.75631 3.73561 0.54419 H -2.2731 1.51503 -0.00021 H -4.06357 3.32695 -1.007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! R16 R(11,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.0 estimate D2E/DX2 ! ! A21 A(7,10,15) 120.0 estimate D2E/DX2 ! ! A22 A(4,11,14) 109.4712 estimate D2E/DX2 ! ! A23 A(4,11,16) 109.4712 estimate D2E/DX2 ! ! A24 A(14,11,16) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0135 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 179.9865 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.9818 estimate D2E/DX2 ! ! D20 D(4,3,10,15) -0.0182 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -147.4214 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 92.5786 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 32.5829 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -87.4171 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0156 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 -6.305198 -0.677199 0.000263 2 6 0 -4.932397 -0.677199 0.000263 3 6 0 -4.210459 0.547922 0.000263 4 6 0 -4.928329 1.771788 0.000633 5 6 0 -6.349745 1.742415 0.000787 6 6 0 -7.021250 0.544440 0.000497 7 1 0 -2.234597 -0.337868 0.000014 8 1 0 -6.865929 -1.623545 0.000183 9 1 0 -4.367608 -1.621521 0.000035 10 6 0 -2.788732 0.577465 0.000000 11 6 0 -4.205579 2.996514 0.000748 12 1 0 -6.896986 2.696871 0.000869 13 1 0 -8.120887 0.518073 0.000599 14 1 0 -4.756314 3.735610 0.544189 15 1 0 -2.273099 1.515027 -0.000212 16 1 0 -4.063575 3.326948 -1.006996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.084721 2.719058 2.165331 3.421526 4.611076 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.708268 4.449691 3.279507 2.044906 2.609049 15 H 4.589518 3.446407 2.165331 2.667616 4.082983 16 H 4.698153 4.219315 2.959583 2.044906 2.958538 6 7 8 9 10 6 C 0.000000 7 H 4.867291 0.000000 8 H 2.173542 4.806476 0.000000 9 H 3.425376 2.489479 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.873354 5.331267 4.620877 2.803436 12 H 2.156015 5.563049 4.320528 5.004624 4.622730 13 H 1.099953 5.948198 2.482226 4.320297 5.332486 14 H 3.950836 4.821660 5.785064 5.398708 3.760505 15 H 4.846337 1.853294 5.562798 3.771591 1.070000 16 H 4.183926 4.217832 5.777109 5.059041 3.193575 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.440626 4.687045 0.000000 15 H 2.435012 4.772535 5.932162 3.375458 0.000000 16 H 1.070000 3.072623 5.036548 1.747303 2.739065 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 -1.859738 0.693362 0.012448 2 6 0 -0.684776 1.403271 0.003705 3 6 0 0.566598 0.728019 -0.010917 4 6 0 0.585008 -0.690718 -0.016728 5 6 0 -0.646753 -1.400626 -0.007588 6 6 0 -1.840922 -0.722529 0.006780 7 1 0 1.799697 2.507934 -0.016005 8 1 0 -2.828989 1.213373 0.023842 9 1 0 -0.689662 2.503583 0.008061 10 6 0 1.798714 1.437942 -0.019951 11 6 0 1.836871 -1.365211 -0.031466 12 1 0 -0.621606 -2.500538 -0.011994 13 1 0 -2.795722 -1.268610 0.013897 14 1 0 1.742410 -2.280588 -0.577418 15 1 0 2.724827 0.902126 -0.030694 16 1 0 2.139027 -1.578335 0.972615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3600158 2.3330469 1.3868607 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4438507881 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) = 0.171572210809 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0069 ********************************************************************** 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 -- -1.10569 -1.00648 -0.98453 -0.88660 -0.83918 Alpha occ. eigenvalues -- -0.77268 -0.71674 -0.62280 -0.59481 -0.57238 Alpha occ. eigenvalues -- -0.52944 -0.52492 -0.50382 -0.50329 -0.47141 Alpha occ. eigenvalues -- -0.45323 -0.43507 -0.39036 -0.36322 -0.28871 Alpha virt. eigenvalues -- -0.05533 0.02105 0.02942 0.09231 0.14814 Alpha virt. eigenvalues -- 0.14986 0.17115 0.17412 0.18193 0.18566 Alpha virt. eigenvalues -- 0.18925 0.20441 0.20895 0.21624 0.21884 Alpha virt. eigenvalues -- 0.22052 0.22433 0.23255 0.23540 0.26048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128021 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.033851 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.866929 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.233882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859218 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847426 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.233854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.468005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854637 0.000000 0.000000 0.000000 14 H 0.000000 0.865903 0.000000 0.000000 15 H 0.000000 0.000000 0.830090 0.000000 16 H 0.000000 0.000000 0.000000 0.824252 Mulliken charges: 1 1 C -0.179737 2 C -0.128021 3 C -0.033851 4 C 0.133071 5 C -0.233882 6 C -0.085190 7 H 0.140782 8 H 0.152574 9 H 0.150294 10 C -0.233854 11 C -0.468005 12 H 0.160701 13 H 0.145363 14 H 0.134097 15 H 0.169910 16 H 0.175748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027163 2 C 0.022274 3 C -0.033851 4 C 0.133071 5 C -0.073181 6 C 0.060173 10 C 0.076838 11 C -0.158160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4550 Y= 0.5728 Z= 0.6062 Tot= 1.6771 N-N= 1.874438507881D+02 E-N=-3.246526974602D+02 KE=-2.476113827870D+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 0.022209752 -0.026101424 0.000891637 2 6 -0.024889846 -0.029282301 0.000491355 3 6 0.091554727 -0.005241670 -0.011261754 4 6 0.035114753 0.042549640 0.003965267 5 6 -0.034606395 -0.007369022 0.019833912 6 6 -0.010679254 0.030496852 -0.000106180 7 1 0.004435212 0.000507183 -0.000718019 8 1 0.002596348 0.004586606 -0.000024013 9 1 -0.002954723 0.004060947 -0.000544179 10 6 -0.067278634 -0.008104648 0.001732736 11 6 -0.076990068 -0.022389631 -0.023921388 12 1 0.002381757 -0.004826174 -0.000343110 13 1 0.004780821 -0.000002099 -0.002166996 14 1 0.007118016 0.015364764 0.008262007 15 1 0.005267281 0.001849646 0.001264101 16 1 0.041940253 0.003901330 0.002644624 ------------------------------------------------------------------- Cartesian Forces: Max 0.091554727 RMS 0.025344793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057683547 RMS 0.013778076 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 --- 0.01797 0.01797 0.01797 0.01808 0.01815 Eigenvalues --- 0.01823 0.02028 0.02029 0.02130 0.02159 Eigenvalues --- 0.02212 0.02296 0.06167 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39674 Eigenvalues --- 0.39918 0.42148 0.42156 0.42308 0.42879 Eigenvalues --- 0.48497 0.49814 RFO step: Lambda=-5.80614220D-02 EMin= 1.79663397D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.06097979 RMS(Int)= 0.01583242 Iteration 2 RMS(Cart)= 0.01617619 RMS(Int)= 0.00613704 Iteration 3 RMS(Cart)= 0.00082777 RMS(Int)= 0.00608643 Iteration 4 RMS(Cart)= 0.00001958 RMS(Int)= 0.00608641 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00608641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01254 0.00000 -0.01879 -0.01882 2.57540 R2 2.67590 0.02586 0.00000 0.04024 0.04020 2.71610 R3 2.07869 -0.00527 0.00000 -0.01069 -0.01069 2.06800 R4 2.68721 0.02840 0.00000 0.04850 0.04852 2.73573 R5 2.07933 -0.00500 0.00000 -0.01016 -0.01016 2.06917 R6 2.68127 0.03959 0.00000 0.06763 0.06767 2.74894 R7 2.68725 -0.05768 0.00000 -0.09634 -0.09634 2.59092 R8 2.68666 0.02595 0.00000 0.04435 0.04437 2.73103 R9 2.68735 -0.01689 0.00000 -0.02821 -0.02821 2.65914 R10 2.59524 -0.00983 0.00000 -0.01498 -0.01500 2.58024 R11 2.07909 -0.00537 0.00000 -0.01090 -0.01090 2.06819 R12 2.07861 -0.00478 0.00000 -0.00969 -0.00969 2.06892 R13 2.02201 0.00186 0.00000 0.00347 0.00347 2.02547 R14 2.02201 0.00416 0.00000 0.00774 0.00774 2.02975 R15 2.02201 0.01115 0.00000 0.02074 0.02074 2.04275 R16 2.02201 0.00428 0.00000 0.00797 0.00797 2.02997 A1 2.10096 0.00389 0.00000 0.00510 0.00500 2.10596 A2 2.10570 -0.00184 0.00000 -0.00215 -0.00210 2.10360 A3 2.07652 -0.00205 0.00000 -0.00295 -0.00290 2.07363 A4 2.10330 0.00130 0.00000 0.00328 0.00325 2.10654 A5 2.10981 -0.00112 0.00000 -0.00337 -0.00335 2.10646 A6 2.07008 -0.00018 0.00000 0.00008 0.00010 2.07018 A7 2.07862 -0.00469 0.00000 -0.00734 -0.00730 2.07132 A8 2.12407 -0.00343 0.00000 -0.01135 -0.01138 2.11270 A9 2.08050 0.00812 0.00000 0.01869 0.01866 2.09916 A10 2.08061 -0.00824 0.00000 -0.01660 -0.01658 2.06403 A11 2.07798 0.00877 0.00000 0.02040 0.02034 2.09832 A12 2.12459 -0.00054 0.00000 -0.00380 -0.00386 2.12073 A13 2.10235 0.00217 0.00000 0.00568 0.00561 2.10796 A14 2.07073 -0.00074 0.00000 -0.00157 -0.00162 2.06911 A15 2.11010 -0.00143 0.00000 -0.00412 -0.00417 2.10593 A16 2.10053 0.00557 0.00000 0.00987 0.00979 2.11032 A17 2.07699 -0.00291 0.00000 -0.00538 -0.00535 2.07164 A18 2.10566 -0.00266 0.00000 -0.00449 -0.00445 2.10121 A19 2.09440 0.00296 0.00000 0.01087 0.01087 2.10526 A20 2.09440 0.00229 0.00000 0.00839 0.00839 2.10279 A21 2.09440 -0.00524 0.00000 -0.01926 -0.01927 2.07513 A22 1.91063 0.02636 0.00000 0.13059 0.10524 2.01587 A23 1.91063 0.04805 0.00000 0.21026 0.18567 2.09631 A24 1.91063 -0.00363 0.00000 0.05421 0.02148 1.93212 D1 -0.00019 -0.00049 0.00000 -0.00487 -0.00488 -0.00507 D2 -3.14154 -0.00029 0.00000 -0.00299 -0.00307 3.13857 D3 3.14151 -0.00052 0.00000 -0.00497 -0.00491 3.13660 D4 0.00016 -0.00033 0.00000 -0.00309 -0.00310 -0.00294 D5 -0.00005 -0.00015 0.00000 -0.00138 -0.00129 -0.00134 D6 -3.14148 -0.00073 0.00000 -0.00716 -0.00706 3.13464 D7 3.14144 -0.00012 0.00000 -0.00128 -0.00126 3.14018 D8 0.00001 -0.00070 0.00000 -0.00706 -0.00703 -0.00703 D9 0.00030 -0.00036 0.00000 -0.00408 -0.00422 -0.00392 D10 -3.14138 -0.00088 0.00000 -0.00949 -0.00956 3.13225 D11 -3.14153 -0.00055 0.00000 -0.00592 -0.00599 3.13566 D12 -0.00002 -0.00107 0.00000 -0.01132 -0.01134 -0.01136 D13 -0.00017 0.00181 0.00000 0.01887 0.01878 0.01861 D14 3.14150 0.00035 0.00000 0.00372 0.00364 -3.13805 D15 3.14150 0.00232 0.00000 0.02414 0.02408 -3.11760 D16 -0.00001 0.00086 0.00000 0.00899 0.00894 0.00893 D17 -0.00024 0.00089 0.00000 0.00932 0.00933 0.00909 D18 3.14136 0.00137 0.00000 0.01438 0.01439 -3.12744 D19 3.14128 0.00037 0.00000 0.00391 0.00390 -3.13801 D20 -0.00032 0.00085 0.00000 0.00896 0.00896 0.00864 D21 -0.00007 -0.00246 0.00000 -0.02530 -0.02522 -0.02529 D22 -3.14138 -0.00051 0.00000 -0.00541 -0.00525 3.13656 D23 3.14145 -0.00097 0.00000 -0.00973 -0.00988 3.13157 D24 0.00014 0.00099 0.00000 0.01017 0.01010 0.01024 D25 -2.57299 0.00800 0.00000 0.00511 0.01450 -2.55849 D26 1.61580 -0.03312 0.00000 -0.27001 -0.27931 1.33649 D27 0.56868 0.00651 0.00000 -0.01044 -0.00114 0.56753 D28 -1.52572 -0.03462 0.00000 -0.28556 -0.29495 -1.82067 D29 0.00018 0.00164 0.00000 0.01659 0.01669 0.01687 D30 -3.14158 0.00223 0.00000 0.02247 0.02256 -3.11902 D31 3.14149 -0.00037 0.00000 -0.00376 -0.00371 3.13778 D32 -0.00027 0.00023 0.00000 0.00212 0.00216 0.00189 Item Value Threshold Converged? Maximum Force 0.057684 0.000450 NO RMS Force 0.013778 0.000300 NO Maximum Displacement 0.451438 0.001800 NO RMS Displacement 0.070638 0.001200 NO Predicted change in Energy=-3.543460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.293815 -0.705340 0.008433 2 6 0 -4.931036 -0.698464 -0.002614 3 6 0 -4.198372 0.550090 -0.013181 4 6 0 -4.945794 1.798062 -0.016784 5 6 0 -6.389123 1.731339 0.014078 6 6 0 -7.033003 0.527288 0.016101 7 1 0 -2.271091 -0.350646 -0.014007 8 1 0 -6.844912 -1.650782 0.011696 9 1 0 -4.367415 -1.637216 -0.005613 10 6 0 -2.827403 0.565512 -0.013346 11 6 0 -4.266699 3.030421 -0.031318 12 1 0 -6.956112 2.667457 0.016347 13 1 0 -8.126977 0.484223 0.018242 14 1 0 -4.751236 3.835138 0.503627 15 1 0 -2.293015 1.497223 -0.008134 16 1 0 -3.824684 3.391435 -0.941391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362841 0.000000 3 C 2.442837 1.447685 0.000000 4 C 2.843381 2.496609 1.454678 0.000000 5 C 2.438549 2.833768 2.489073 1.445201 0.000000 6 C 1.437300 2.433328 2.834875 2.443848 1.365403 7 H 4.038392 2.682613 2.127378 3.430887 4.614503 8 H 1.094339 2.137764 3.442184 3.937256 3.412696 9 H 2.140001 1.094958 2.193841 3.483645 3.928722 10 C 3.692093 2.454184 1.371055 2.450871 3.747767 11 C 4.250493 3.787710 2.481339 1.407157 2.488847 12 H 3.437217 3.928195 3.476959 2.190508 1.094439 13 H 2.185324 3.407818 3.929283 3.441995 2.139031 14 H 4.820862 4.565321 3.371097 2.111483 2.710775 15 H 4.567051 3.432233 2.127786 2.669797 4.102854 16 H 4.876714 4.339652 3.012384 2.156530 3.200811 6 7 8 9 10 6 C 0.000000 7 H 4.842260 0.000000 8 H 2.186180 4.755086 0.000000 9 H 3.433789 2.459655 2.477595 0.000000 10 C 4.205877 1.071835 4.588351 2.687696 0.000000 11 C 3.731001 3.926113 5.344408 4.668794 2.854412 12 H 2.141550 5.573086 4.319673 5.023151 4.633065 13 H 1.094823 5.915188 2.490378 4.316872 5.300292 14 H 4.047965 4.892837 5.892435 5.509383 3.828687 15 H 4.838270 1.848009 5.534446 3.758703 1.074096 16 H 4.406069 4.156544 5.954334 5.143692 3.137144 11 12 13 14 15 11 C 0.000000 12 H 2.714214 0.000000 13 H 4.624644 2.477385 0.000000 14 H 1.080977 2.542125 4.781199 0.000000 15 H 2.499332 4.807756 5.921316 3.430831 0.000000 16 H 1.074216 3.353692 5.280389 1.772977 2.608642 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 -1.884826 0.639191 0.015872 2 6 0 -0.749310 1.392735 0.005274 3 6 0 0.554688 0.764104 -0.009017 4 6 0 0.629360 -0.688654 -0.006840 5 6 0 -0.606748 -1.437378 -0.014144 6 6 0 -1.812080 -0.796238 0.006813 7 1 0 1.653125 2.585853 -0.029129 8 1 0 -2.869092 1.117268 0.031374 9 1 0 -0.804214 2.486308 0.009323 10 6 0 1.701556 1.515114 -0.030715 11 6 0 1.879937 -1.333682 -0.016146 12 1 0 -0.556094 -2.530640 -0.017381 13 1 0 -2.744403 -1.369970 0.022444 14 1 0 1.915700 -2.271888 -0.551871 15 1 0 2.664139 1.039130 -0.054279 16 1 0 2.465373 -1.387214 0.882931 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2800338 2.3346210 1.3721383 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 186.8189526760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.001486 -0.001659 -0.020547 Ang= 2.37 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) = 0.135158450843 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0055 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 0.014367283 -0.012022457 0.000764365 2 6 -0.018702438 -0.012090852 0.000261836 3 6 0.035772057 0.000207213 -0.012463475 4 6 0.030913742 0.038323522 0.002319983 5 6 -0.015823238 -0.009080258 0.017405730 6 6 -0.003094075 0.018993599 -0.000278113 7 1 0.005945974 0.000359535 0.000298577 8 1 0.000093228 0.003096015 0.000067922 9 1 -0.000421827 0.003249653 -0.000506285 10 6 -0.029069784 -0.003402666 0.001205566 11 6 -0.062375486 -0.021480831 -0.021585539 12 1 0.002622108 -0.001898538 -0.000068210 13 1 0.002729095 -0.001180883 -0.001536346 14 1 0.001587438 0.004135039 0.000193025 15 1 0.006216502 -0.000051750 0.000278950 16 1 0.029239421 -0.007156341 0.013642013 ------------------------------------------------------------------- Cartesian Forces: Max 0.062375486 RMS 0.016216743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036603801 RMS 0.008090239 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= -3.64D-02 DEPred=-3.54D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 5.0454D-01 1.4666D+00 Trust test= 1.03D+00 RLast= 4.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01471 0.01797 0.01801 0.01809 0.01816 Eigenvalues --- 0.01826 0.02029 0.02031 0.02130 0.02160 Eigenvalues --- 0.02210 0.02297 0.04525 0.14959 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17299 0.21999 0.22406 0.24524 0.24619 Eigenvalues --- 0.25015 0.31832 0.33651 0.33671 0.33685 Eigenvalues --- 0.34184 0.37230 0.37230 0.37318 0.37358 Eigenvalues --- 0.39978 0.40262 0.42289 0.42624 0.48493 Eigenvalues --- 0.49180 0.53585 RFO step: Lambda=-2.60145368D-02 EMin= 1.47115125D-02 Quartic linear search produced a step of 1.18670. Iteration 1 RMS(Cart)= 0.06949187 RMS(Int)= 0.07739643 Iteration 2 RMS(Cart)= 0.04385456 RMS(Int)= 0.03996140 Iteration 3 RMS(Cart)= 0.03697706 RMS(Int)= 0.01591965 Iteration 4 RMS(Cart)= 0.00353157 RMS(Int)= 0.01553862 Iteration 5 RMS(Cart)= 0.00002506 RMS(Int)= 0.01553860 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.01553860 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01553860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57540 -0.00945 -0.02234 -0.01494 -0.03734 2.53805 R2 2.71610 0.00975 0.04770 -0.00622 0.04129 2.75739 R3 2.06800 -0.00272 -0.01268 -0.00227 -0.01496 2.05304 R4 2.73573 0.01300 0.05758 0.00382 0.06152 2.79725 R5 2.06917 -0.00300 -0.01205 -0.00443 -0.01648 2.05269 R6 2.74894 0.01524 0.08031 -0.00765 0.07286 2.82180 R7 2.59092 -0.01694 -0.11432 0.03481 -0.07951 2.51140 R8 2.73103 0.00896 0.05266 -0.01004 0.04267 2.77370 R9 2.65914 -0.03660 -0.03347 -0.12873 -0.16220 2.49694 R10 2.58024 -0.01052 -0.01780 -0.02387 -0.04180 2.53844 R11 2.06819 -0.00298 -0.01294 -0.00345 -0.01638 2.05181 R12 2.06892 -0.00268 -0.01150 -0.00323 -0.01473 2.05419 R13 2.02547 0.00278 0.00411 0.00972 0.01383 2.03930 R14 2.02975 0.00305 0.00919 0.00613 0.01532 2.04507 R15 2.04275 0.00246 0.02462 -0.01172 0.01290 2.05565 R16 2.02997 -0.00193 0.00945 -0.01869 -0.00924 2.02074 A1 2.10596 0.00154 0.00593 -0.00162 0.00398 2.10994 A2 2.10360 0.00076 -0.00249 0.01643 0.01411 2.11771 A3 2.07363 -0.00230 -0.00344 -0.01481 -0.01809 2.05554 A4 2.10654 0.00247 0.00385 0.01617 0.02000 2.12654 A5 2.10646 0.00013 -0.00397 0.00859 0.00462 2.11109 A6 2.07018 -0.00260 0.00012 -0.02476 -0.02464 2.04554 A7 2.07132 -0.00578 -0.00866 -0.02545 -0.03388 2.03744 A8 2.11270 -0.00105 -0.01350 0.00299 -0.01071 2.10199 A9 2.09916 0.00683 0.02215 0.02241 0.04437 2.14353 A10 2.06403 -0.00216 -0.01967 0.01026 -0.00934 2.05469 A11 2.09832 0.00588 0.02414 0.01426 0.03813 2.13645 A12 2.12073 -0.00373 -0.00458 -0.02460 -0.02938 2.09135 A13 2.10796 0.00222 0.00666 0.00831 0.01458 2.12255 A14 2.06911 -0.00242 -0.00192 -0.01968 -0.02168 2.04743 A15 2.10593 0.00019 -0.00495 0.01128 0.00623 2.11216 A16 2.11032 0.00169 0.01161 -0.00782 0.00338 2.11370 A17 2.07164 -0.00218 -0.00635 -0.00958 -0.01574 2.05591 A18 2.10121 0.00049 -0.00528 0.01741 0.01231 2.11352 A19 2.10526 0.00345 0.01289 0.02197 0.03483 2.14009 A20 2.10279 0.00377 0.00996 0.02867 0.03860 2.14139 A21 2.07513 -0.00722 -0.02286 -0.05068 -0.07357 2.00156 A22 2.01587 0.00584 0.12489 -0.01341 0.03633 2.05221 A23 2.09631 0.01871 0.22034 0.01507 0.16088 2.25718 A24 1.93212 -0.00218 0.02550 0.06598 0.01438 1.94649 D1 -0.00507 -0.00025 -0.00579 0.00050 -0.00514 -0.01021 D2 3.13857 -0.00012 -0.00365 0.00248 -0.00124 3.13733 D3 3.13660 -0.00032 -0.00583 -0.00179 -0.00740 3.12919 D4 -0.00294 -0.00018 -0.00368 0.00019 -0.00351 -0.00645 D5 -0.00134 -0.00022 -0.00153 -0.00668 -0.00795 -0.00929 D6 3.13464 -0.00053 -0.00838 -0.00548 -0.01375 3.12089 D7 3.14018 -0.00016 -0.00150 -0.00443 -0.00576 3.13442 D8 -0.00703 -0.00047 -0.00835 -0.00323 -0.01156 -0.01859 D9 -0.00392 -0.00022 -0.00501 0.00153 -0.00402 -0.00794 D10 3.13225 -0.00075 -0.01135 -0.00956 -0.02105 3.11120 D11 3.13566 -0.00034 -0.00711 -0.00038 -0.00774 3.12792 D12 -0.01136 -0.00088 -0.01345 -0.01147 -0.02477 -0.03613 D13 0.01861 0.00105 0.02229 0.00229 0.02422 0.04284 D14 -3.13805 0.00005 0.00432 -0.00421 -0.00064 -3.13869 D15 -3.11760 0.00160 0.02858 0.01336 0.04188 -3.07572 D16 0.00893 0.00060 0.01061 0.00686 0.01702 0.02594 D17 0.00909 0.00004 0.01107 -0.02123 -0.00991 -0.00081 D18 -3.12744 0.00052 0.01707 -0.01223 0.00509 -3.12236 D19 -3.13801 -0.00054 0.00463 -0.03264 -0.02826 3.11691 D20 0.00864 -0.00006 0.01063 -0.02365 -0.01327 -0.00463 D21 -0.02529 -0.00160 -0.02993 -0.00872 -0.03857 -0.06386 D22 3.13656 -0.00036 -0.00622 -0.00389 -0.00998 3.12658 D23 3.13157 -0.00067 -0.01172 -0.00249 -0.01498 3.11659 D24 0.01024 0.00056 0.01199 0.00234 0.01361 0.02384 D25 -2.55849 0.00100 0.01721 -0.21855 -0.19359 -2.75209 D26 1.33649 -0.02771 -0.33145 -0.33574 -0.67473 0.66177 D27 0.56753 -0.00001 -0.00136 -0.22495 -0.21878 0.34876 D28 -1.82067 -0.02873 -0.35002 -0.34213 -0.69991 -2.52057 D29 0.01687 0.00119 0.01980 0.01067 0.03053 0.04740 D30 -3.11902 0.00152 0.02677 0.00954 0.03661 -3.08240 D31 3.13778 -0.00010 -0.00440 0.00538 0.00057 3.13835 D32 0.00189 0.00023 0.00257 0.00425 0.00666 0.00855 Item Value Threshold Converged? Maximum Force 0.036604 0.000450 NO RMS Force 0.008090 0.000300 NO Maximum Displacement 0.605118 0.001800 NO RMS Displacement 0.129296 0.001200 NO Predicted change in Energy=-4.063824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.278325 -0.705815 0.025072 2 6 0 -4.935886 -0.693817 -0.014601 3 6 0 -4.166943 0.570515 -0.050803 4 6 0 -4.957096 1.837558 -0.051699 5 6 0 -6.418224 1.731190 0.038664 6 6 0 -7.038295 0.539612 0.046901 7 1 0 -2.270163 -0.366903 -0.031798 8 1 0 -6.834811 -1.638778 0.039953 9 1 0 -4.368957 -1.620291 -0.026913 10 6 0 -2.838124 0.550408 -0.054890 11 6 0 -4.385719 3.028472 -0.085571 12 1 0 -6.985214 2.657064 0.051918 13 1 0 -8.123107 0.471311 0.059079 14 1 0 -4.962639 3.874545 0.281358 15 1 0 -2.239906 1.452199 -0.063359 16 1 0 -3.517278 3.348471 -0.621176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343079 0.000000 3 C 2.468342 1.480243 0.000000 4 C 2.867104 2.531735 1.493231 0.000000 5 C 2.441056 2.842679 2.534450 1.467779 0.000000 6 C 1.459150 2.438289 2.873179 2.454745 1.343285 7 H 4.022868 2.685749 2.115866 3.475579 4.649018 8 H 1.086424 2.121755 3.465073 3.952104 3.395620 9 H 2.117700 1.086238 2.200230 3.507597 3.928895 10 C 3.663260 2.439328 1.328978 2.479276 3.770957 11 C 4.187972 3.763397 2.467919 1.321324 2.414426 12 H 3.436476 3.928431 3.508117 2.189883 1.085769 13 H 2.188607 3.394309 3.958933 3.450004 2.119986 14 H 4.772464 4.578017 3.414685 2.064043 2.602229 15 H 4.579702 3.446167 2.119197 2.744405 4.188864 16 H 4.947551 4.326716 2.909369 2.163386 3.386218 6 7 8 9 10 6 C 0.000000 7 H 4.854178 0.000000 8 H 2.187884 4.739074 0.000000 9 H 3.434529 2.444574 2.466829 0.000000 10 C 4.201418 1.079153 4.557964 2.656345 0.000000 11 C 3.639799 4.000880 5.272289 4.649163 2.921779 12 H 2.118123 5.602061 4.298491 5.014656 4.652715 13 H 1.087029 5.913359 2.472357 4.298352 5.286804 14 H 3.935111 5.033624 5.827524 5.535405 3.959357 15 H 4.885643 1.819627 5.538769 3.738232 1.082203 16 H 4.553414 3.963163 6.026257 5.076130 2.934465 11 12 13 14 15 11 C 0.000000 12 H 2.629490 0.000000 13 H 4.530791 2.464218 0.000000 14 H 1.087801 2.371858 4.649728 0.000000 15 H 2.662639 4.897237 5.965667 3.660582 0.000000 16 H 1.069328 3.599677 5.473067 1.783365 2.353441 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 -1.842857 0.720788 0.015076 2 6 0 -0.696861 1.421162 0.009392 3 6 0 0.625209 0.755428 0.002443 4 6 0 0.625522 -0.737768 0.012631 5 6 0 -0.672840 -1.421182 -0.027060 6 6 0 -1.829200 -0.738238 0.001834 7 1 0 1.736902 2.554352 -0.067575 8 1 0 -2.808739 1.217894 0.031662 9 1 0 -0.705816 2.507347 0.015265 10 6 0 1.741401 1.475616 -0.037909 11 6 0 1.741160 -1.445755 0.011002 12 1 0 -0.664289 -2.506897 -0.033864 13 1 0 -2.785558 -1.254351 0.027095 14 1 0 1.686428 -2.471211 -0.347821 15 1 0 2.725948 1.027002 -0.061880 16 1 0 2.665927 -1.254440 0.512667 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108346 2.3838924 1.3713250 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.0043939640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.002241 -0.001958 0.019831 Ang= 2.30 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) = 0.999649146679E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0040 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 -0.004224219 0.001070512 0.000320402 2 6 0.004084592 0.004881201 -0.000879831 3 6 -0.023862099 -0.003347721 -0.007579442 4 6 0.000120414 -0.034731077 0.004934169 5 6 -0.000644408 -0.001456850 0.006673871 6 6 -0.002723334 -0.004810038 -0.000268765 7 1 0.002568905 0.000588975 0.000007874 8 1 -0.001958696 -0.000567626 0.000317965 9 1 0.002454546 -0.000535227 -0.000298080 10 6 0.015744309 0.001204904 0.001104532 11 6 -0.005420133 0.038185974 -0.011038635 12 1 -0.000201238 0.002656087 0.000508107 13 1 -0.001321037 -0.001738502 0.000153052 14 1 0.001311790 0.006148311 -0.004613670 15 1 0.001980354 -0.001648963 -0.000477124 16 1 0.012090254 -0.005899960 0.011135575 ------------------------------------------------------------------- Cartesian Forces: Max 0.038185974 RMS 0.009430788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038208400 RMS 0.006059025 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.52D-02 DEPred=-4.06D-02 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1948D+00 Trust test= 8.66D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01501 0.01799 0.01801 0.01814 0.01819 Eigenvalues --- 0.01825 0.02034 0.02034 0.02137 0.02166 Eigenvalues --- 0.02211 0.02299 0.02994 0.15058 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16371 Eigenvalues --- 0.17459 0.21998 0.22262 0.24571 0.24732 Eigenvalues --- 0.25001 0.33547 0.33656 0.33670 0.33685 Eigenvalues --- 0.35990 0.37230 0.37232 0.37343 0.37811 Eigenvalues --- 0.39997 0.41300 0.42469 0.45045 0.48578 Eigenvalues --- 0.49167 0.55727 RFO step: Lambda=-1.60266294D-02 EMin= 1.50061767D-02 Quartic linear search produced a step of 0.20046. Iteration 1 RMS(Cart)= 0.05731975 RMS(Int)= 0.03866100 Iteration 2 RMS(Cart)= 0.03445729 RMS(Int)= 0.00639039 Iteration 3 RMS(Cart)= 0.00559377 RMS(Int)= 0.00316837 Iteration 4 RMS(Cart)= 0.00010534 RMS(Int)= 0.00316648 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00316648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53805 0.00558 -0.00749 0.01515 0.00765 2.54570 R2 2.75739 -0.00191 0.00828 -0.01065 -0.00241 2.75499 R3 2.05304 0.00150 -0.00300 0.00646 0.00347 2.05651 R4 2.79725 -0.00309 0.01233 -0.01667 -0.00431 2.79294 R5 2.05269 0.00174 -0.00330 0.00723 0.00393 2.05662 R6 2.82180 -0.00120 0.01460 -0.01454 0.00010 2.82190 R7 2.51140 0.02029 -0.01594 0.06384 0.04790 2.55931 R8 2.77370 0.00619 0.00855 0.00812 0.01668 2.79038 R9 2.49694 0.03821 -0.03251 0.10398 0.07147 2.56841 R10 2.53844 0.00632 -0.00838 0.01724 0.00884 2.54728 R11 2.05181 0.00238 -0.00328 0.00921 0.00593 2.05773 R12 2.05419 0.00143 -0.00295 0.00614 0.00319 2.05738 R13 2.03930 0.00085 0.00277 0.00122 0.00399 2.04329 R14 2.04507 -0.00028 0.00307 -0.00241 0.00066 2.04573 R15 2.05565 0.00253 0.00258 0.00393 0.00651 2.06216 R16 2.02074 0.00248 -0.00185 0.00635 0.00450 2.02524 A1 2.10994 -0.00076 0.00080 -0.00387 -0.00312 2.10681 A2 2.11771 0.00181 0.00283 0.00958 0.01243 2.13014 A3 2.05554 -0.00106 -0.00363 -0.00571 -0.00931 2.04623 A4 2.12654 0.00174 0.00401 0.00459 0.00860 2.13514 A5 2.11109 0.00100 0.00093 0.00830 0.00923 2.12031 A6 2.04554 -0.00274 -0.00494 -0.01287 -0.01781 2.02773 A7 2.03744 0.00198 -0.00679 0.00852 0.00177 2.03921 A8 2.10199 -0.00051 -0.00215 0.00089 -0.00129 2.10069 A9 2.14353 -0.00148 0.00889 -0.00936 -0.00050 2.14302 A10 2.05469 -0.00256 -0.00187 -0.00813 -0.01000 2.04469 A11 2.13645 -0.00014 0.00764 -0.00456 0.00303 2.13949 A12 2.09135 0.00271 -0.00589 0.01322 0.00729 2.09864 A13 2.12255 0.00132 0.00292 0.00628 0.00914 2.13169 A14 2.04743 -0.00187 -0.00435 -0.00951 -0.01387 2.03356 A15 2.11216 0.00057 0.00125 0.00383 0.00506 2.11722 A16 2.11370 -0.00171 0.00068 -0.00690 -0.00629 2.10741 A17 2.05591 -0.00084 -0.00315 -0.00586 -0.00898 2.04693 A18 2.11352 0.00255 0.00247 0.01280 0.01530 2.12882 A19 2.14009 0.00165 0.00698 0.00669 0.01364 2.15373 A20 2.14139 0.00180 0.00774 0.00766 0.01537 2.15675 A21 2.00156 -0.00344 -0.01475 -0.01409 -0.02887 1.97269 A22 2.05221 0.01015 0.00728 0.06881 0.06058 2.11279 A23 2.25718 -0.00664 0.03225 -0.04888 -0.03214 2.22505 A24 1.94649 -0.00161 0.00288 0.01136 -0.00127 1.94523 D1 -0.01021 0.00022 -0.00103 0.00768 0.00668 -0.00353 D2 3.13733 0.00005 -0.00025 0.00243 0.00214 3.13947 D3 3.12919 0.00028 -0.00148 0.00912 0.00768 3.13688 D4 -0.00645 0.00011 -0.00070 0.00387 0.00314 -0.00331 D5 -0.00929 -0.00003 -0.00159 0.00009 -0.00146 -0.01074 D6 3.12089 0.00008 -0.00276 0.00431 0.00157 3.12246 D7 3.13442 -0.00010 -0.00115 -0.00132 -0.00244 3.13198 D8 -0.01859 0.00002 -0.00232 0.00291 0.00058 -0.01800 D9 -0.00794 -0.00028 -0.00080 -0.00633 -0.00722 -0.01516 D10 3.11120 -0.00030 -0.00422 -0.00435 -0.00858 3.10262 D11 3.12792 -0.00010 -0.00155 -0.00120 -0.00283 3.12509 D12 -0.03613 -0.00013 -0.00497 0.00078 -0.00418 -0.04031 D13 0.04284 0.00005 0.00486 -0.00245 0.00236 0.04520 D14 -3.13869 0.00047 -0.00013 0.01340 0.01312 -3.12558 D15 -3.07572 0.00006 0.00840 -0.00464 0.00376 -3.07196 D16 0.02594 0.00048 0.00341 0.01121 0.01452 0.04046 D17 -0.00081 -0.00001 -0.00199 -0.00004 -0.00198 -0.00279 D18 -3.12236 -0.00045 0.00102 -0.01613 -0.01506 -3.13742 D19 3.11691 0.00001 -0.00567 0.00232 -0.00339 3.11352 D20 -0.00463 -0.00043 -0.00266 -0.01377 -0.01647 -0.02110 D21 -0.06386 0.00011 -0.00773 0.00993 0.00218 -0.06168 D22 3.12658 -0.00021 -0.00200 -0.00415 -0.00613 3.12044 D23 3.11659 -0.00024 -0.00300 -0.00509 -0.00823 3.10837 D24 0.02384 -0.00055 0.00273 -0.01917 -0.01653 0.00731 D25 -2.75209 -0.00426 -0.03881 -0.13502 -0.17375 -2.92584 D26 0.66177 -0.01368 -0.13525 -0.29236 -0.42774 0.23403 D27 0.34876 -0.00395 -0.04385 -0.11933 -0.16305 0.18570 D28 -2.52057 -0.01337 -0.14030 -0.27667 -0.41705 -2.93762 D29 0.04740 -0.00011 0.00612 -0.00896 -0.00284 0.04456 D30 -3.08240 -0.00021 0.00734 -0.01320 -0.00584 -3.08824 D31 3.13835 0.00016 0.00012 0.00528 0.00535 -3.13948 D32 0.00855 0.00006 0.00133 0.00104 0.00235 0.01090 Item Value Threshold Converged? Maximum Force 0.038208 0.000450 NO RMS Force 0.006059 0.000300 NO Maximum Displacement 0.494486 0.001800 NO RMS Displacement 0.086757 0.001200 NO Predicted change in Energy=-1.233892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.293070 -0.719752 0.032576 2 6 0 -4.947480 -0.691446 -0.025223 3 6 0 -4.184427 0.573653 -0.065714 4 6 0 -4.976785 1.839365 -0.059819 5 6 0 -6.444411 1.715126 0.045092 6 6 0 -7.063237 0.517730 0.062345 7 1 0 -2.246523 -0.353707 -0.057050 8 1 0 -6.850449 -1.654094 0.057861 9 1 0 -4.360057 -1.607378 -0.046029 10 6 0 -2.830267 0.556202 -0.078020 11 6 0 -4.395730 3.066903 -0.112707 12 1 0 -7.010502 2.645011 0.068997 13 1 0 -8.148029 0.429791 0.090585 14 1 0 -4.970963 3.971288 0.092279 15 1 0 -2.220256 1.450157 -0.103533 16 1 0 -3.378499 3.296892 -0.359505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347128 0.000000 3 C 2.475668 1.477960 0.000000 4 C 2.879275 2.531217 1.493283 0.000000 5 C 2.439609 2.835020 2.534318 1.476607 0.000000 6 C 1.457877 2.438484 2.882200 2.472837 1.347961 7 H 4.064057 2.722177 2.148381 3.501986 4.681107 8 H 1.088258 2.134218 3.476464 3.965945 3.393622 9 H 2.128520 1.088315 2.188179 3.501511 3.923247 10 C 3.692058 2.458049 1.354328 2.500876 3.797407 11 C 4.237897 3.799641 2.502630 1.359144 2.459532 12 H 3.440591 3.923886 3.506476 2.191270 1.088906 13 H 2.183045 3.393243 3.969291 3.473659 2.134589 14 H 4.874155 4.664273 3.491064 2.137350 2.695096 15 H 4.616800 3.468479 2.151199 2.784214 4.235066 16 H 4.978140 4.298870 2.855147 2.183739 3.473543 6 7 8 9 10 6 C 0.000000 7 H 4.896365 0.000000 8 H 2.182228 4.785430 0.000000 9 H 3.440205 2.457404 2.492996 0.000000 10 C 4.235471 1.081264 4.589742 2.649973 0.000000 11 C 3.693849 4.040144 5.323773 4.674893 2.958969 12 H 2.127945 5.630604 4.302097 5.012076 4.675372 13 H 1.088717 5.955118 2.455068 4.303191 5.321935 14 H 4.038015 5.113751 5.931153 5.613719 4.034153 15 H 4.934713 1.804655 5.576837 3.732368 1.082553 16 H 4.634543 3.834022 6.061426 5.011345 2.809123 11 12 13 14 15 11 C 0.000000 12 H 2.654816 0.000000 13 H 4.590799 2.490308 0.000000 14 H 1.091249 2.432956 4.757725 0.000000 15 H 2.710468 4.940030 6.018082 3.736419 0.000000 16 H 1.071710 3.714837 5.583123 1.787417 2.194875 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 -1.858165 0.720291 0.011494 2 6 0 -0.703888 1.414831 0.014934 3 6 0 0.617290 0.752421 0.006901 4 6 0 0.622829 -0.740831 0.014826 5 6 0 -0.687673 -1.419795 -0.029435 6 6 0 -1.849926 -0.737471 -0.004922 7 1 0 1.759419 2.570588 -0.066254 8 1 0 -2.828516 1.212854 0.021795 9 1 0 -0.695355 2.503065 0.025162 10 6 0 1.752513 1.489803 -0.034806 11 6 0 1.770730 -1.468464 0.027002 12 1 0 -0.670869 -2.508476 -0.043811 13 1 0 -2.814462 -1.242153 0.011567 14 1 0 1.758704 -2.542160 -0.167565 15 1 0 2.745794 1.059479 -0.046416 16 1 0 2.763020 -1.117908 0.229568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1936924 2.3349597 1.3497723 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 186.2053912066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000630 -0.000125 -0.001158 Ang= 0.15 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) = 0.898947689020E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794454 0.000812833 -0.000253563 2 6 0.002352714 0.003656018 -0.000444724 3 6 0.007707999 0.001795987 -0.002886427 4 6 0.012441857 0.010870255 0.002316566 5 6 0.003785378 -0.000491428 -0.000018766 6 6 0.001090311 0.001018875 -0.000050302 7 1 -0.001337633 0.001091139 -0.000223642 8 1 0.000049183 -0.000265159 0.000102329 9 1 0.000486894 -0.000580267 -0.000123446 10 6 -0.013001078 0.000866773 0.000198813 11 6 -0.017694899 -0.009784175 0.001557041 12 1 0.000267950 0.000568812 0.000437489 13 1 0.000036492 0.000098610 0.000676842 14 1 0.001597111 -0.003240163 -0.004829862 15 1 -0.001542077 -0.001485939 0.000057998 16 1 0.002965346 -0.004932170 0.003483654 ------------------------------------------------------------------- Cartesian Forces: Max 0.017694899 RMS 0.004696225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021840310 RMS 0.003729078 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.01D-02 DEPred=-1.23D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 1.4270D+00 1.9691D+00 Trust test= 8.16D-01 RLast= 6.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01415 0.01798 0.01804 0.01815 0.01818 Eigenvalues --- 0.01830 0.02031 0.02035 0.02134 0.02169 Eigenvalues --- 0.02214 0.02293 0.02949 0.15127 0.15722 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.17284 0.21997 0.22264 0.24547 0.24710 Eigenvalues --- 0.25005 0.33387 0.33654 0.33671 0.33685 Eigenvalues --- 0.35520 0.37222 0.37231 0.37343 0.37800 Eigenvalues --- 0.39911 0.41415 0.42440 0.48246 0.48857 Eigenvalues --- 0.49997 0.69631 RFO step: Lambda=-5.23796873D-03 EMin= 1.41526715D-02 Quartic linear search produced a step of 0.14795. Iteration 1 RMS(Cart)= 0.05940474 RMS(Int)= 0.00878673 Iteration 2 RMS(Cart)= 0.00913402 RMS(Int)= 0.00031048 Iteration 3 RMS(Cart)= 0.00018099 RMS(Int)= 0.00026060 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54570 -0.00099 0.00113 -0.00335 -0.00225 2.54346 R2 2.75499 -0.00017 -0.00036 0.00653 0.00614 2.76113 R3 2.05651 0.00020 0.00051 -0.00046 0.00005 2.05656 R4 2.79294 -0.00499 -0.00064 -0.00573 -0.00636 2.78657 R5 2.05662 0.00075 0.00058 0.00148 0.00206 2.05868 R6 2.82190 -0.00719 0.00001 -0.00738 -0.00734 2.81456 R7 2.55931 -0.01589 0.00709 -0.04875 -0.04167 2.51764 R8 2.79038 -0.00506 0.00247 -0.00291 -0.00042 2.78996 R9 2.56841 -0.02184 0.01057 -0.04543 -0.03486 2.53355 R10 2.54728 -0.00154 0.00131 -0.00359 -0.00229 2.54499 R11 2.05773 0.00036 0.00088 0.00041 0.00129 2.05902 R12 2.05738 -0.00003 0.00047 -0.00105 -0.00058 2.05680 R13 2.04329 -0.00164 0.00059 -0.00370 -0.00311 2.04019 R14 2.04573 -0.00210 0.00010 -0.00476 -0.00466 2.04107 R15 2.06216 -0.00443 0.00096 -0.00797 -0.00701 2.05515 R16 2.02524 0.00095 0.00067 0.00516 0.00582 2.03106 A1 2.10681 -0.00064 -0.00046 -0.00045 -0.00097 2.10585 A2 2.13014 0.00014 0.00184 0.00036 0.00222 2.13236 A3 2.04623 0.00050 -0.00138 0.00009 -0.00126 2.04498 A4 2.13514 -0.00115 0.00127 -0.00353 -0.00229 2.13285 A5 2.12031 0.00068 0.00136 0.00383 0.00520 2.12551 A6 2.02773 0.00047 -0.00263 -0.00029 -0.00292 2.02482 A7 2.03921 0.00182 0.00026 0.00615 0.00643 2.04564 A8 2.10069 -0.00066 -0.00019 -0.00410 -0.00433 2.09636 A9 2.14302 -0.00115 -0.00007 -0.00183 -0.00193 2.14109 A10 2.04469 0.00123 -0.00148 -0.00059 -0.00221 2.04248 A11 2.13949 -0.00051 0.00045 0.00219 0.00240 2.14189 A12 2.09864 -0.00071 0.00108 -0.00070 0.00015 2.09879 A13 2.13169 -0.00064 0.00135 -0.00047 0.00077 2.13246 A14 2.03356 -0.00018 -0.00205 -0.00341 -0.00560 2.02795 A15 2.11722 0.00084 0.00075 0.00489 0.00550 2.12272 A16 2.10741 -0.00060 -0.00093 0.00005 -0.00091 2.10649 A17 2.04693 0.00040 -0.00133 -0.00095 -0.00226 2.04466 A18 2.12882 0.00020 0.00226 0.00092 0.00320 2.13202 A19 2.15373 -0.00043 0.00202 0.00033 0.00232 2.15604 A20 2.15675 -0.00023 0.00227 0.00127 0.00352 2.16027 A21 1.97269 0.00066 -0.00427 -0.00154 -0.00584 1.96685 A22 2.11279 0.00369 0.00896 0.03324 0.04096 2.15375 A23 2.22505 -0.00683 -0.00475 -0.03978 -0.04578 2.17927 A24 1.94523 0.00313 -0.00019 0.00636 0.00493 1.95016 D1 -0.00353 0.00024 0.00099 0.01067 0.01163 0.00810 D2 3.13947 0.00011 0.00032 0.00413 0.00440 -3.13932 D3 3.13688 0.00029 0.00114 0.01248 0.01362 -3.13269 D4 -0.00331 0.00016 0.00046 0.00594 0.00640 0.00308 D5 -0.01074 0.00013 -0.00022 0.00668 0.00647 -0.00428 D6 3.12246 0.00024 0.00023 0.01073 0.01098 3.13344 D7 3.13198 0.00008 -0.00036 0.00494 0.00457 3.13655 D8 -0.01800 0.00020 0.00009 0.00899 0.00908 -0.00892 D9 -0.01516 -0.00017 -0.00107 -0.00874 -0.00982 -0.02498 D10 3.10262 0.00001 -0.00127 0.00107 -0.00018 3.10243 D11 3.12509 -0.00004 -0.00042 -0.00252 -0.00298 3.12211 D12 -0.04031 0.00013 -0.00062 0.00729 0.00666 -0.03366 D13 0.04520 -0.00018 0.00035 -0.00890 -0.00851 0.03668 D14 -3.12558 0.00051 0.00194 0.02633 0.02832 -3.09726 D15 -3.07196 -0.00037 0.00056 -0.01894 -0.01839 -3.09034 D16 0.04046 0.00033 0.00215 0.01630 0.01845 0.05891 D17 -0.00279 0.00006 -0.00029 0.00715 0.00686 0.00407 D18 -3.13742 -0.00010 -0.00223 -0.00430 -0.00653 3.13924 D19 3.11352 0.00029 -0.00050 0.01767 0.01716 3.13068 D20 -0.02110 0.00012 -0.00244 0.00621 0.00377 -0.01733 D21 -0.06168 0.00061 0.00032 0.02636 0.02666 -0.03502 D22 3.12044 -0.00006 -0.00091 -0.00177 -0.00261 3.11784 D23 3.10837 -0.00008 -0.00122 -0.00805 -0.00925 3.09911 D24 0.00731 -0.00074 -0.00245 -0.03619 -0.03853 -0.03122 D25 -2.92584 -0.00400 -0.02571 -0.19822 -0.22397 3.13338 D26 0.23403 -0.00396 -0.06328 -0.18502 -0.24834 -0.01431 D27 0.18570 -0.00325 -0.02412 -0.16193 -0.18602 -0.00032 D28 -2.93762 -0.00321 -0.06170 -0.14873 -0.21039 3.13518 D29 0.04456 -0.00060 -0.00042 -0.02560 -0.02601 0.01855 D30 -3.08824 -0.00072 -0.00086 -0.02983 -0.03073 -3.11897 D31 -3.13948 0.00007 0.00079 0.00368 0.00458 -3.13491 D32 0.01090 -0.00005 0.00035 -0.00056 -0.00014 0.01075 Item Value Threshold Converged? Maximum Force 0.021840 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.368327 0.001800 NO RMS Displacement 0.064788 0.001200 NO Predicted change in Energy=-3.078455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.284542 -0.719174 0.031130 2 6 0 -4.940778 -0.685570 -0.037595 3 6 0 -4.186609 0.581331 -0.062312 4 6 0 -4.975922 1.844201 -0.040845 5 6 0 -6.443854 1.716336 0.051542 6 6 0 -7.059492 0.518754 0.074528 7 1 0 -2.268682 -0.340813 -0.091724 8 1 0 -6.840266 -1.654503 0.057537 9 1 0 -4.345075 -1.596995 -0.072946 10 6 0 -2.854626 0.565948 -0.085792 11 6 0 -4.406495 3.055995 -0.109958 12 1 0 -7.006396 2.648707 0.089431 13 1 0 -8.142838 0.425143 0.121830 14 1 0 -4.972378 3.984685 -0.102631 15 1 0 -2.244125 1.456700 -0.106707 16 1 0 -3.348611 3.234995 -0.173353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345939 0.000000 3 C 2.470094 1.474592 0.000000 4 C 2.878985 2.530017 1.489402 0.000000 5 C 2.440800 2.834843 2.529102 1.476385 0.000000 6 C 1.461129 2.439655 2.876821 2.472122 1.346752 7 H 4.035514 2.694788 2.128299 3.479370 4.656656 8 H 1.088286 2.134463 3.472062 3.965651 3.394073 9 H 2.131416 1.089407 2.184108 3.498690 3.924097 10 C 3.664633 2.433239 1.332279 2.477064 3.771580 11 C 4.218870 3.780212 2.484871 1.340697 2.443686 12 H 3.444865 3.924324 3.499753 2.187928 1.089589 13 H 2.184251 3.392976 3.963591 3.474125 2.135102 14 H 4.885279 4.670814 3.493118 2.141378 2.708213 15 H 4.591121 3.444711 2.131076 2.759929 4.210722 16 H 4.929194 4.233705 2.785050 2.144763 3.455060 6 7 8 9 10 6 C 0.000000 7 H 4.870149 0.000000 8 H 2.184353 4.758932 0.000000 9 H 3.444736 2.426881 2.499262 0.000000 10 C 4.208186 1.079620 4.564677 2.626771 0.000000 11 C 3.675598 4.013587 5.304723 4.653543 2.934147 12 H 2.130666 5.604996 4.306534 5.013480 4.648203 13 H 1.088411 5.927731 2.454742 4.306969 5.294159 14 H 4.049704 5.100982 5.942651 5.616898 4.021557 15 H 4.909211 1.797743 5.552573 3.706775 1.080087 16 H 4.605437 3.736216 6.012666 4.934688 2.715787 11 12 13 14 15 11 C 0.000000 12 H 2.639153 0.000000 13 H 4.575518 2.497355 0.000000 14 H 1.087539 2.441098 4.772057 0.000000 15 H 2.689535 4.913103 5.992591 3.719420 0.000000 16 H 1.074793 3.713783 5.564801 1.789876 2.094436 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 -1.853819 0.717424 0.012857 2 6 0 -0.701285 1.412476 0.023934 3 6 0 0.616036 0.750196 0.002238 4 6 0 0.629487 -0.739143 0.000152 5 6 0 -0.679285 -1.421802 -0.028215 6 6 0 -1.842604 -0.743459 -0.011468 7 1 0 1.736527 2.559174 -0.039624 8 1 0 -2.825817 1.206837 0.020678 9 1 0 -0.688225 2.501617 0.044169 10 6 0 1.730411 1.479607 -0.030832 11 6 0 1.763468 -1.453695 0.031295 12 1 0 -0.653265 -2.510806 -0.052634 13 1 0 -2.807206 -1.247623 -0.011553 14 1 0 1.785978 -2.540983 0.037593 15 1 0 2.724338 1.057153 -0.045969 16 1 0 2.753217 -1.034994 0.047578 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186817 2.3586377 1.3615847 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 186.7053501380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000179 -0.000006 -0.001831 Ang= 0.21 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) = 0.875721591283E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.001195708 0.001672665 -0.000214742 2 6 -0.000096248 0.000439956 0.000189537 3 6 -0.014397301 0.000806465 0.001385810 4 6 -0.002503511 -0.003140874 -0.000131667 5 6 0.001613349 -0.000245130 -0.000998224 6 6 0.001453708 -0.001011583 -0.000027364 7 1 0.000533830 -0.000365611 -0.000094113 8 1 0.000069574 -0.000150368 -0.000150938 9 1 -0.000285578 -0.000588307 0.000007325 10 6 0.014277226 -0.000102692 -0.000986701 11 6 -0.003326149 0.006673516 0.000575547 12 1 -0.000171161 0.000004169 0.000025990 13 1 0.000003479 0.000188199 0.000477812 14 1 0.000992177 -0.003331344 0.000134196 15 1 0.000593999 0.000323672 0.000344223 16 1 0.002438316 -0.001172734 -0.000536693 ------------------------------------------------------------------- Cartesian Forces: Max 0.014397301 RMS 0.003289979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015416286 RMS 0.001959724 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.32D-03 DEPred=-3.08D-03 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 2.4000D+00 1.3571D+00 Trust test= 7.54D-01 RLast= 4.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01674 0.01799 0.01806 0.01817 0.01823 Eigenvalues --- 0.01900 0.02031 0.02037 0.02131 0.02170 Eigenvalues --- 0.02217 0.02288 0.02891 0.14953 0.15396 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16034 Eigenvalues --- 0.17167 0.22000 0.22261 0.24571 0.24713 Eigenvalues --- 0.25020 0.33311 0.33655 0.33670 0.33685 Eigenvalues --- 0.35283 0.37190 0.37246 0.37342 0.37822 Eigenvalues --- 0.40022 0.41417 0.42472 0.48517 0.49097 Eigenvalues --- 0.53798 0.73784 RFO step: Lambda=-4.52683004D-04 EMin= 1.67436382D-02 Quartic linear search produced a step of -0.12582. Iteration 1 RMS(Cart)= 0.00766413 RMS(Int)= 0.00004222 Iteration 2 RMS(Cart)= 0.00004623 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54346 0.00007 0.00028 0.00033 0.00062 2.54407 R2 2.76113 -0.00191 -0.00077 -0.00358 -0.00436 2.75678 R3 2.05656 0.00009 -0.00001 0.00045 0.00044 2.05700 R4 2.78657 0.00044 0.00080 -0.00207 -0.00127 2.78531 R5 2.05868 0.00034 -0.00026 0.00159 0.00133 2.06001 R6 2.81456 -0.00008 0.00092 -0.00411 -0.00319 2.81138 R7 2.51764 0.01542 0.00524 0.02083 0.02607 2.54371 R8 2.78996 -0.00193 0.00005 -0.00667 -0.00662 2.78335 R9 2.53355 0.00200 0.00439 -0.00408 0.00031 2.53386 R10 2.54499 -0.00088 0.00029 -0.00149 -0.00121 2.54378 R11 2.05902 0.00009 -0.00016 0.00063 0.00046 2.05949 R12 2.05680 0.00000 0.00007 0.00008 0.00015 2.05695 R13 2.04019 0.00060 0.00039 -0.00008 0.00031 2.04050 R14 2.04107 0.00060 0.00059 -0.00026 0.00033 2.04139 R15 2.05515 -0.00336 0.00088 -0.01039 -0.00950 2.04565 R16 2.03106 0.00224 -0.00073 0.00666 0.00592 2.03699 A1 2.10585 0.00009 0.00012 0.00018 0.00030 2.10614 A2 2.13236 -0.00019 -0.00028 -0.00180 -0.00207 2.13029 A3 2.04498 0.00010 0.00016 0.00161 0.00177 2.04675 A4 2.13285 -0.00005 0.00029 -0.00156 -0.00127 2.13157 A5 2.12551 -0.00055 -0.00065 -0.00287 -0.00353 2.12198 A6 2.02482 0.00060 0.00037 0.00443 0.00480 2.02962 A7 2.04564 -0.00096 -0.00081 -0.00035 -0.00118 2.04446 A8 2.09636 0.00047 0.00054 0.00074 0.00127 2.09763 A9 2.14109 0.00049 0.00024 -0.00023 -0.00001 2.14108 A10 2.04248 0.00055 0.00028 0.00223 0.00253 2.04501 A11 2.14189 0.00013 -0.00030 -0.00031 -0.00058 2.14131 A12 2.09879 -0.00068 -0.00002 -0.00196 -0.00195 2.09683 A13 2.13246 0.00021 -0.00010 -0.00067 -0.00077 2.13168 A14 2.02795 0.00005 0.00070 0.00103 0.00174 2.02970 A15 2.12272 -0.00026 -0.00069 -0.00023 -0.00091 2.12180 A16 2.10649 0.00016 0.00012 0.00024 0.00034 2.10683 A17 2.04466 0.00012 0.00028 0.00164 0.00193 2.04660 A18 2.13202 -0.00028 -0.00040 -0.00187 -0.00227 2.12975 A19 2.15604 0.00014 -0.00029 -0.00067 -0.00098 2.15506 A20 2.16027 0.00024 -0.00044 -0.00008 -0.00053 2.15974 A21 1.96685 -0.00038 0.00073 0.00080 0.00152 1.96837 A22 2.15375 -0.00017 -0.00515 0.00697 0.00179 2.15553 A23 2.17927 -0.00149 0.00576 -0.01751 -0.01178 2.16749 A24 1.95016 0.00167 -0.00062 0.01046 0.00981 1.95997 D1 0.00810 -0.00002 -0.00146 0.00054 -0.00092 0.00718 D2 -3.13932 -0.00002 -0.00055 -0.00053 -0.00108 -3.14039 D3 -3.13269 0.00004 -0.00171 0.00343 0.00171 -3.13098 D4 0.00308 0.00004 -0.00080 0.00236 0.00155 0.00464 D5 -0.00428 0.00022 -0.00081 0.01098 0.01017 0.00589 D6 3.13344 0.00026 -0.00138 0.01309 0.01171 -3.13804 D7 3.13655 0.00016 -0.00057 0.00823 0.00766 -3.13898 D8 -0.00892 0.00020 -0.00114 0.01034 0.00920 0.00028 D9 -0.02498 -0.00010 0.00124 -0.00698 -0.00574 -0.03072 D10 3.10243 0.00010 0.00002 0.00487 0.00490 3.10733 D11 3.12211 -0.00009 0.00038 -0.00594 -0.00556 3.11655 D12 -0.03366 0.00011 -0.00084 0.00591 0.00507 -0.02858 D13 0.03668 0.00007 0.00107 0.00280 0.00387 0.04055 D14 -3.09726 0.00005 -0.00356 0.00900 0.00543 -3.09183 D15 -3.09034 -0.00014 0.00231 -0.00938 -0.00706 -3.09741 D16 0.05891 -0.00015 -0.00232 -0.00319 -0.00550 0.05340 D17 0.00407 -0.00003 -0.00086 0.00252 0.00165 0.00572 D18 3.13924 0.00021 0.00082 0.01197 0.01279 -3.13116 D19 3.13068 0.00017 -0.00216 0.01504 0.01289 -3.13961 D20 -0.01733 0.00040 -0.00047 0.02449 0.02402 0.00669 D21 -0.03502 0.00010 -0.00335 0.00838 0.00503 -0.02999 D22 3.11784 -0.00010 0.00033 -0.00500 -0.00469 3.11315 D23 3.09911 0.00012 0.00116 0.00235 0.00351 3.10263 D24 -0.03122 -0.00008 0.00485 -0.01103 -0.00620 -0.03742 D25 3.13338 0.00010 0.02818 -0.01429 0.01390 -3.13591 D26 -0.01431 0.00037 0.03125 -0.03418 -0.00292 -0.01723 D27 -0.00032 0.00008 0.02341 -0.00791 0.01549 0.01517 D28 3.13518 0.00035 0.02647 -0.02780 -0.00133 3.13384 D29 0.01855 -0.00025 0.00327 -0.01541 -0.01214 0.00641 D30 -3.11897 -0.00030 0.00387 -0.01764 -0.01377 -3.13273 D31 -3.13491 -0.00005 -0.00058 -0.00131 -0.00190 -3.13681 D32 0.01075 -0.00009 0.00002 -0.00353 -0.00353 0.00723 Item Value Threshold Converged? Maximum Force 0.015416 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.025328 0.001800 NO RMS Displacement 0.007663 0.001200 NO Predicted change in Energy=-2.770127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.287195 -0.716831 0.029613 2 6 0 -4.942999 -0.684276 -0.037509 3 6 0 -4.189617 0.582383 -0.058421 4 6 0 -4.980212 1.842543 -0.042541 5 6 0 -6.445030 1.716460 0.045777 6 6 0 -7.060171 0.519503 0.075991 7 1 0 -2.257389 -0.337441 -0.099896 8 1 0 -6.841892 -1.653076 0.054767 9 1 0 -4.350901 -1.598846 -0.073949 10 6 0 -2.843896 0.569070 -0.086321 11 6 0 -4.411969 3.054875 -0.115068 12 1 0 -7.008368 2.648618 0.084120 13 1 0 -8.143342 0.428452 0.133122 14 1 0 -4.973819 3.980029 -0.099490 15 1 0 -2.234990 1.461340 -0.093304 16 1 0 -3.348897 3.222936 -0.174756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346265 0.000000 3 C 2.468915 1.473922 0.000000 4 C 2.874684 2.527098 1.487716 0.000000 5 C 2.438458 2.833120 2.526633 1.472884 0.000000 6 C 1.458823 2.438111 2.874387 2.467937 1.346112 7 H 4.049697 2.708631 2.140397 3.488464 4.666483 8 H 1.088520 2.133749 3.470540 3.961650 3.392838 9 H 2.130237 1.090112 2.187238 3.498596 3.923131 10 C 3.677402 2.445300 1.346075 2.487467 3.781813 11 C 4.214638 3.777468 2.483117 1.340862 2.439378 12 H 3.442283 3.922847 3.497858 2.186142 1.089835 13 H 2.183499 3.392562 3.961354 3.469280 2.133274 14 H 4.878741 4.664819 3.487214 2.138254 2.703573 15 H 4.602163 3.455444 2.143443 2.772028 4.220055 16 H 4.919057 4.222120 2.773601 2.141063 3.450238 6 7 8 9 10 6 C 0.000000 7 H 4.881803 0.000000 8 H 2.183619 4.772052 0.000000 9 H 3.442387 2.444300 2.494904 0.000000 10 C 4.219689 1.079786 4.576222 2.640280 0.000000 11 C 3.671184 4.018738 5.300771 4.654303 2.939201 12 H 2.129761 5.614465 4.305014 5.012791 4.657939 13 H 1.088492 5.940145 2.456149 4.305279 5.305851 14 H 4.044614 5.100935 5.936780 5.613602 4.021366 15 H 4.919155 1.798932 5.562828 3.720509 1.080259 16 H 4.598367 3.724685 6.002431 4.925825 2.702933 11 12 13 14 15 11 C 0.000000 12 H 2.635529 0.000000 13 H 4.569775 2.493934 0.000000 14 H 1.082510 2.438392 4.765887 0.000000 15 H 2.697974 4.922017 6.002229 3.720890 0.000000 16 H 1.077928 3.713298 5.557934 1.794220 2.085820 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 -1.847580 0.732295 0.014510 2 6 0 -0.688816 1.417564 0.024527 3 6 0 0.621259 0.742686 -0.001721 4 6 0 0.618415 -0.745026 0.000416 5 6 0 -0.692969 -1.415128 -0.024556 6 6 0 -1.849407 -0.726243 -0.014273 7 1 0 1.772564 2.546838 -0.030534 8 1 0 -2.814494 1.232155 0.024133 9 1 0 -0.670183 2.507283 0.047095 10 6 0 1.755363 1.467189 -0.030396 11 6 0 1.745055 -1.471284 0.034196 12 1 0 -0.678002 -2.504552 -0.050450 13 1 0 -2.817619 -1.223508 -0.024597 14 1 0 1.758532 -2.553706 0.031067 15 1 0 2.744137 1.033121 -0.059923 16 1 0 2.737143 -1.049946 0.046985 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179991 2.3555955 1.3604657 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 186.6619293668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000011 0.000037 0.004857 Ang= -0.56 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) = 0.873405474483E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000589038 0.000321040 0.000092829 2 6 0.001078339 0.000461568 0.000131155 3 6 0.003019559 -0.000305370 -0.000182344 4 6 -0.000304118 -0.002782406 -0.000468004 5 6 -0.000071100 0.000356291 0.000055104 6 6 -0.000228216 -0.000882008 -0.000085116 7 1 -0.000436857 0.000080188 -0.000023960 8 1 -0.000012044 -0.000087124 -0.000210419 9 1 -0.000092271 0.000016754 0.000000991 10 6 -0.002863215 -0.000136968 0.000330310 11 6 -0.000028097 0.004792494 0.001653922 12 1 -0.000180032 0.000059728 -0.000128935 13 1 -0.000121461 0.000000623 0.000196784 14 1 0.000161048 -0.001259241 -0.000491851 15 1 -0.000399982 -0.000101423 -0.000145916 16 1 0.001067487 -0.000534146 -0.000724551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792494 RMS 0.001104077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003700839 RMS 0.000657689 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 Update second derivatives using D2CorX and points 4 5 6 DE= -2.32D-04 DEPred=-2.77D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 2.4000D+00 1.8075D-01 Trust test= 8.36D-01 RLast= 6.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01642 0.01801 0.01806 0.01823 0.01826 Eigenvalues --- 0.01900 0.02022 0.02034 0.02149 0.02172 Eigenvalues --- 0.02207 0.02302 0.03098 0.13540 0.15456 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16022 Eigenvalues --- 0.16933 0.21998 0.22319 0.24568 0.24717 Eigenvalues --- 0.25029 0.32262 0.33660 0.33674 0.33686 Eigenvalues --- 0.33981 0.36744 0.37229 0.37364 0.37726 Eigenvalues --- 0.40082 0.41394 0.42530 0.48562 0.49276 Eigenvalues --- 0.69041 0.76476 RFO step: Lambda=-7.66213342D-05 EMin= 1.64226314D-02 Quartic linear search produced a step of -0.13379. Iteration 1 RMS(Cart)= 0.00374637 RMS(Int)= 0.00003455 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00002110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54407 0.00050 -0.00008 0.00087 0.00079 2.54486 R2 2.75678 -0.00032 0.00058 -0.00176 -0.00118 2.75560 R3 2.05700 0.00008 -0.00006 0.00024 0.00019 2.05719 R4 2.78531 -0.00059 0.00017 -0.00131 -0.00114 2.78417 R5 2.06001 -0.00006 -0.00018 0.00013 -0.00005 2.05996 R6 2.81138 -0.00005 0.00043 -0.00069 -0.00026 2.81111 R7 2.54371 -0.00370 -0.00349 -0.00013 -0.00362 2.54010 R8 2.78335 0.00071 0.00089 -0.00041 0.00048 2.78382 R9 2.53386 0.00320 -0.00004 0.00621 0.00616 2.54003 R10 2.54378 0.00071 0.00016 0.00080 0.00096 2.54474 R11 2.05949 0.00014 -0.00006 0.00038 0.00031 2.05980 R12 2.05695 0.00013 -0.00002 0.00031 0.00029 2.05724 R13 2.04050 -0.00030 -0.00004 -0.00058 -0.00062 2.03988 R14 2.04139 -0.00031 -0.00004 -0.00052 -0.00057 2.04083 R15 2.04565 -0.00117 0.00127 -0.00529 -0.00402 2.04163 R16 2.03699 0.00101 -0.00079 0.00394 0.00315 2.04013 A1 2.10614 0.00002 -0.00004 0.00017 0.00013 2.10627 A2 2.13029 -0.00006 0.00028 -0.00096 -0.00068 2.12961 A3 2.04675 0.00003 -0.00024 0.00079 0.00056 2.04730 A4 2.13157 0.00013 0.00017 -0.00012 0.00004 2.13162 A5 2.12198 -0.00013 0.00047 -0.00165 -0.00118 2.12080 A6 2.02962 0.00001 -0.00064 0.00179 0.00114 2.03076 A7 2.04446 0.00027 0.00016 0.00025 0.00041 2.04488 A8 2.09763 -0.00044 -0.00017 -0.00101 -0.00118 2.09645 A9 2.14108 0.00017 0.00000 0.00077 0.00077 2.14185 A10 2.04501 -0.00027 -0.00034 -0.00011 -0.00045 2.04456 A11 2.14131 0.00021 0.00008 0.00057 0.00065 2.14196 A12 2.09683 0.00007 0.00026 -0.00044 -0.00018 2.09665 A13 2.13168 0.00001 0.00010 0.00000 0.00010 2.13179 A14 2.02970 0.00011 -0.00023 0.00114 0.00091 2.03061 A15 2.12180 -0.00013 0.00012 -0.00114 -0.00102 2.12079 A16 2.10683 -0.00016 -0.00005 -0.00024 -0.00028 2.10655 A17 2.04660 0.00009 -0.00026 0.00090 0.00064 2.04724 A18 2.12975 0.00007 0.00030 -0.00066 -0.00036 2.12939 A19 2.15506 -0.00026 0.00013 -0.00167 -0.00154 2.15353 A20 2.15974 -0.00015 0.00007 -0.00101 -0.00094 2.15880 A21 1.96837 0.00040 -0.00020 0.00269 0.00248 1.97085 A22 2.15553 -0.00019 -0.00024 -0.00118 -0.00152 2.15401 A23 2.16749 -0.00058 0.00158 -0.00488 -0.00341 2.16408 A24 1.95997 0.00079 -0.00131 0.00652 0.00511 1.96508 D1 0.00718 -0.00007 0.00012 -0.00308 -0.00296 0.00421 D2 -3.14039 -0.00001 0.00014 -0.00033 -0.00018 -3.14058 D3 -3.13098 -0.00011 -0.00023 -0.00421 -0.00444 -3.13542 D4 0.00464 -0.00005 -0.00021 -0.00145 -0.00166 0.00298 D5 0.00589 0.00006 -0.00136 0.00484 0.00348 0.00937 D6 -3.13804 0.00008 -0.00157 0.00600 0.00443 -3.13360 D7 -3.13898 0.00010 -0.00102 0.00591 0.00489 -3.13409 D8 0.00028 0.00012 -0.00123 0.00707 0.00584 0.00612 D9 -0.03072 0.00003 0.00077 -0.00017 0.00060 -0.03012 D10 3.10733 0.00003 -0.00066 0.00193 0.00127 3.10860 D11 3.11655 -0.00003 0.00074 -0.00278 -0.00204 3.11451 D12 -0.02858 -0.00003 -0.00068 -0.00068 -0.00136 -0.02995 D13 0.04055 0.00000 -0.00052 0.00178 0.00126 0.04181 D14 -3.09183 -0.00002 -0.00073 -0.00033 -0.00105 -3.09288 D15 -3.09741 0.00001 0.00095 -0.00037 0.00057 -3.09684 D16 0.05340 -0.00002 0.00074 -0.00248 -0.00174 0.05166 D17 0.00572 0.00003 -0.00022 0.00155 0.00133 0.00705 D18 -3.13116 -0.00013 -0.00171 -0.00219 -0.00390 -3.13506 D19 -3.13961 0.00003 -0.00172 0.00377 0.00204 -3.13757 D20 0.00669 -0.00013 -0.00321 0.00003 -0.00319 0.00350 D21 -0.02999 0.00000 -0.00067 -0.00009 -0.00076 -0.03076 D22 3.11315 0.00004 0.00063 -0.00015 0.00047 3.11362 D23 3.10263 0.00002 -0.00047 0.00196 0.00149 3.10412 D24 -0.03742 0.00006 0.00083 0.00190 0.00273 -0.03469 D25 -3.13591 -0.00042 -0.00186 -0.01097 -0.01283 3.13445 D26 -0.01723 0.00059 0.00039 0.01631 0.01670 -0.00054 D27 0.01517 -0.00044 -0.00207 -0.01313 -0.01521 -0.00004 D28 3.13384 0.00056 0.00018 0.01414 0.01432 -3.13502 D29 0.00641 -0.00002 0.00162 -0.00316 -0.00153 0.00488 D30 -3.13273 -0.00005 0.00184 -0.00437 -0.00253 -3.13527 D31 -3.13681 -0.00006 0.00025 -0.00309 -0.00283 -3.13964 D32 0.00723 -0.00009 0.00047 -0.00430 -0.00383 0.00340 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.014302 0.001800 NO RMS Displacement 0.003746 0.001200 NO Predicted change in Energy=-4.386063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.286625 -0.716749 0.027874 2 6 0 -4.941914 -0.683592 -0.036989 3 6 0 -4.189281 0.582838 -0.056076 4 6 0 -4.979764 1.842905 -0.040204 5 6 0 -6.444788 1.716182 0.047982 6 6 0 -7.059841 0.518584 0.077186 7 1 0 -2.261299 -0.339131 -0.098506 8 1 0 -6.840582 -1.653676 0.047564 9 1 0 -4.350587 -1.598549 -0.075361 10 6 0 -2.845470 0.568468 -0.083152 11 6 0 -4.410709 3.058616 -0.110129 12 1 0 -7.009481 2.647730 0.085944 13 1 0 -8.143050 0.427565 0.136557 14 1 0 -4.974162 3.980423 -0.105922 15 1 0 -2.236900 1.460583 -0.092309 16 1 0 -3.346235 3.223543 -0.182324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346683 0.000000 3 C 2.468770 1.473318 0.000000 4 C 2.874778 2.526782 1.487576 0.000000 5 C 2.438149 2.832802 2.526382 1.473136 0.000000 6 C 1.458199 2.438008 2.874370 2.468669 1.346620 7 H 4.044974 2.703356 2.137509 3.486364 4.663405 8 H 1.088618 2.133812 3.470178 3.961871 3.393022 9 H 2.129899 1.090085 2.187428 3.498671 3.922796 10 C 3.675004 2.442307 1.344161 2.486212 3.780150 11 C 4.217996 3.780430 2.486248 1.344123 2.442254 12 H 3.441745 3.922710 3.498210 2.187100 1.090001 13 H 2.183479 3.392943 3.961503 3.469987 2.133653 14 H 4.878922 4.664636 3.487421 2.138535 2.704296 15 H 4.599510 3.452194 2.140921 2.769872 4.217977 16 H 4.920973 4.222916 2.774885 2.143544 3.453435 6 7 8 9 10 6 C 0.000000 7 H 4.877761 0.000000 8 H 2.183499 4.766466 0.000000 9 H 3.441741 2.439630 2.493636 0.000000 10 C 4.217716 1.079457 4.573394 2.638446 0.000000 11 C 3.674881 4.020546 5.304230 4.657683 2.941351 12 H 2.129759 5.612539 4.304892 5.012646 4.657351 13 H 1.088646 5.936167 2.456808 4.304976 5.304006 14 H 4.045728 5.100807 5.937184 5.613796 4.021603 15 H 4.916997 1.799890 5.559862 3.718367 1.079959 16 H 4.601633 3.725152 6.004214 4.926737 2.703706 11 12 13 14 15 11 C 0.000000 12 H 2.638349 0.000000 13 H 4.573145 2.493326 0.000000 14 H 1.080381 2.440370 4.766912 0.000000 15 H 2.698050 4.921242 6.000176 3.720535 0.000000 16 H 1.079592 3.717916 5.561350 1.796901 2.084887 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 -1.849313 0.727628 0.016142 2 6 0 -0.691781 1.415820 0.024330 3 6 0 0.619329 0.744309 -0.002634 4 6 0 0.620619 -0.743264 0.000079 5 6 0 -0.689411 -1.416545 -0.025303 6 6 0 -1.847970 -0.730237 -0.014991 7 1 0 1.760996 2.551179 -0.030268 8 1 0 -2.817113 1.225873 0.030408 9 1 0 -0.676937 2.505537 0.048457 10 6 0 1.749243 1.471787 -0.031614 11 6 0 1.751607 -1.468871 0.032165 12 1 0 -0.672887 -2.506134 -0.050324 13 1 0 -2.814912 -1.230241 -0.027961 14 1 0 1.765397 -2.549129 0.040927 15 1 0 2.738948 1.040406 -0.058171 16 1 0 2.742563 -1.041246 0.057882 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2169706 2.3554425 1.3602515 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 186.6558354549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.000013 -0.001336 Ang= -0.15 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) = 0.872977539881E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 -0.000075445 -0.000015218 0.000056387 2 6 0.000106144 0.000017744 -0.000001207 3 6 0.000790622 0.000177839 0.000033702 4 6 0.000822845 0.000685004 -0.000127529 5 6 0.000016526 0.000170508 0.000023752 6 6 -0.000132861 -0.000142656 -0.000031391 7 1 -0.000040632 -0.000016558 0.000088035 8 1 -0.000011228 -0.000042014 -0.000103903 9 1 -0.000016319 0.000035903 0.000043352 10 6 -0.000698922 0.000014029 -0.000089099 11 6 -0.000712256 0.000089528 -0.000277231 12 1 -0.000021442 0.000012480 -0.000046822 13 1 -0.000035764 0.000004053 0.000102751 14 1 -0.000055797 -0.000461812 0.000233522 15 1 -0.000062348 -0.000014014 0.000006424 16 1 0.000126877 -0.000514815 0.000089256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822845 RMS 0.000273991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076171 RMS 0.000196570 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 4 5 6 7 DE= -4.28D-05 DEPred=-4.39D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.4000D+00 1.0517D-01 Trust test= 9.76D-01 RLast= 3.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01686 0.01765 0.01807 0.01810 0.01825 Eigenvalues --- 0.01899 0.01966 0.02034 0.02153 0.02163 Eigenvalues --- 0.02178 0.02302 0.03825 0.11131 0.15489 Eigenvalues --- 0.15974 0.16000 0.16001 0.16007 0.16020 Eigenvalues --- 0.16514 0.21997 0.22277 0.24540 0.24694 Eigenvalues --- 0.25030 0.32247 0.33641 0.33668 0.33685 Eigenvalues --- 0.33962 0.36593 0.37229 0.37353 0.37718 Eigenvalues --- 0.40080 0.41644 0.42503 0.48581 0.49605 Eigenvalues --- 0.72434 0.78740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.86284039D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97557 0.02443 Iteration 1 RMS(Cart)= 0.00232252 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54486 0.00013 -0.00002 0.00058 0.00056 2.54542 R2 2.75560 0.00003 0.00003 -0.00045 -0.00042 2.75518 R3 2.05719 0.00004 0.00000 0.00024 0.00024 2.05743 R4 2.78417 0.00001 0.00003 -0.00050 -0.00048 2.78369 R5 2.05996 -0.00004 0.00000 -0.00001 -0.00001 2.05995 R6 2.81111 -0.00017 0.00001 -0.00083 -0.00083 2.81028 R7 2.54010 -0.00080 0.00009 -0.00113 -0.00104 2.53906 R8 2.78382 0.00013 -0.00001 0.00015 0.00013 2.78396 R9 2.54003 -0.00108 -0.00015 -0.00041 -0.00056 2.53947 R10 2.54474 0.00019 -0.00002 0.00072 0.00069 2.54543 R11 2.05980 0.00002 -0.00001 0.00023 0.00022 2.06003 R12 2.05724 0.00004 -0.00001 0.00025 0.00025 2.05749 R13 2.03988 -0.00001 0.00002 -0.00014 -0.00013 2.03975 R14 2.04083 -0.00005 0.00001 -0.00027 -0.00025 2.04057 R15 2.04163 -0.00036 0.00010 -0.00209 -0.00199 2.03964 R16 2.04013 0.00004 -0.00008 0.00096 0.00088 2.04101 A1 2.10627 -0.00002 0.00000 -0.00005 -0.00005 2.10622 A2 2.12961 -0.00001 0.00002 -0.00021 -0.00020 2.12941 A3 2.04730 0.00003 -0.00001 0.00026 0.00025 2.04756 A4 2.13162 0.00007 0.00000 0.00024 0.00024 2.13186 A5 2.12080 -0.00003 0.00003 -0.00038 -0.00035 2.12045 A6 2.03076 -0.00004 -0.00003 0.00014 0.00011 2.03087 A7 2.04488 -0.00002 -0.00001 -0.00004 -0.00005 2.04482 A8 2.09645 -0.00002 0.00003 -0.00021 -0.00018 2.09628 A9 2.14185 0.00004 -0.00002 0.00025 0.00023 2.14208 A10 2.04456 0.00005 0.00001 0.00013 0.00014 2.04470 A11 2.14196 0.00000 -0.00002 0.00006 0.00004 2.14200 A12 2.09665 -0.00006 0.00000 -0.00017 -0.00017 2.09648 A13 2.13179 0.00000 0.00000 0.00006 0.00006 2.13184 A14 2.03061 0.00001 -0.00002 0.00022 0.00020 2.03081 A15 2.12079 -0.00001 0.00002 -0.00028 -0.00026 2.12053 A16 2.10655 -0.00008 0.00001 -0.00039 -0.00038 2.10617 A17 2.04724 0.00005 -0.00002 0.00035 0.00033 2.04757 A18 2.12939 0.00003 0.00001 0.00004 0.00005 2.12944 A19 2.15353 -0.00003 0.00004 -0.00052 -0.00049 2.15304 A20 2.15880 -0.00003 0.00002 -0.00037 -0.00035 2.15846 A21 1.97085 0.00006 -0.00006 0.00089 0.00083 1.97168 A22 2.15401 -0.00005 0.00004 -0.00017 -0.00013 2.15388 A23 2.16408 -0.00051 0.00008 -0.00491 -0.00483 2.15925 A24 1.96508 0.00057 -0.00012 0.00511 0.00498 1.97006 D1 0.00421 -0.00003 0.00007 -0.00180 -0.00173 0.00249 D2 -3.14058 -0.00003 0.00000 -0.00148 -0.00148 3.14113 D3 -3.13542 -0.00004 0.00011 -0.00247 -0.00237 -3.13778 D4 0.00298 -0.00004 0.00004 -0.00216 -0.00212 0.00086 D5 0.00937 0.00003 -0.00009 0.00252 0.00244 0.01181 D6 -3.13360 0.00005 -0.00011 0.00387 0.00376 -3.12985 D7 -3.13409 0.00004 -0.00012 0.00317 0.00305 -3.13105 D8 0.00612 0.00006 -0.00014 0.00451 0.00437 0.01048 D9 -0.03012 0.00000 -0.00001 -0.00006 -0.00007 -0.03019 D10 3.10860 -0.00002 -0.00003 -0.00048 -0.00051 3.10809 D11 3.11451 0.00001 0.00005 -0.00036 -0.00031 3.11421 D12 -0.02995 -0.00001 0.00003 -0.00078 -0.00075 -0.03070 D13 0.04181 0.00002 -0.00003 0.00122 0.00118 0.04299 D14 -3.09288 -0.00005 0.00003 -0.00240 -0.00237 -3.09525 D15 -3.09684 0.00004 -0.00001 0.00166 0.00164 -3.09520 D16 0.05166 -0.00003 0.00004 -0.00196 -0.00192 0.04975 D17 0.00705 -0.00006 -0.00003 -0.00326 -0.00329 0.00376 D18 -3.13506 0.00001 0.00010 0.00002 0.00012 -3.13494 D19 -3.13757 -0.00008 -0.00005 -0.00371 -0.00376 -3.14133 D20 0.00350 -0.00001 0.00008 -0.00043 -0.00035 0.00315 D21 -0.03076 -0.00002 0.00002 -0.00054 -0.00052 -0.03128 D22 3.11362 -0.00001 -0.00001 -0.00078 -0.00079 3.11283 D23 3.10412 0.00005 -0.00004 0.00298 0.00294 3.10705 D24 -0.03469 0.00005 -0.00007 0.00274 0.00267 -0.03202 D25 3.13445 0.00022 0.00031 0.00789 0.00821 -3.14053 D26 -0.00054 -0.00004 -0.00041 0.00171 0.00130 0.00076 D27 -0.00004 0.00015 0.00037 0.00418 0.00455 0.00451 D28 -3.13502 -0.00010 -0.00035 -0.00201 -0.00236 -3.13738 D29 0.00488 -0.00001 0.00004 -0.00130 -0.00126 0.00361 D30 -3.13527 -0.00003 0.00006 -0.00271 -0.00264 -3.13791 D31 -3.13964 -0.00001 0.00007 -0.00105 -0.00098 -3.14063 D32 0.00340 -0.00004 0.00009 -0.00246 -0.00236 0.00103 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.009156 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-6.467184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.286477 -0.716409 0.027534 2 6 0 -4.941474 -0.682724 -0.037196 3 6 0 -4.189217 0.583618 -0.057509 4 6 0 -4.979788 1.843131 -0.043157 5 6 0 -6.444795 1.716376 0.046435 6 6 0 -7.059951 0.518469 0.077617 7 1 0 -2.262156 -0.338577 -0.094637 8 1 0 -6.840012 -1.653757 0.045931 9 1 0 -4.350077 -1.597663 -0.074758 10 6 0 -2.845939 0.569255 -0.083784 11 6 0 -4.411031 3.058740 -0.111595 12 1 0 -7.009771 2.647906 0.084035 13 1 0 -8.143090 0.427414 0.140466 14 1 0 -4.973875 3.979634 -0.101077 15 1 0 -2.237770 1.461475 -0.093650 16 1 0 -3.345264 3.218849 -0.182519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.468967 1.473066 0.000000 4 C 2.874661 2.526152 1.487138 0.000000 5 C 2.438004 2.832428 2.526178 1.473207 0.000000 6 C 1.457976 2.438030 2.874650 2.469087 1.346985 7 H 4.043864 2.701940 2.136677 3.485401 4.662317 8 H 1.088743 2.134072 3.470340 3.961893 3.393228 9 H 2.129957 1.090080 2.187272 3.498085 3.922421 10 C 3.674592 2.441493 1.343612 2.485502 3.779498 11 C 4.217630 3.779611 2.485630 1.343828 2.441948 12 H 3.441650 3.922453 3.498119 2.187389 1.090119 13 H 2.183598 3.393275 3.961907 3.470512 2.134121 14 H 4.877733 4.662908 3.485758 2.137296 2.703276 15 H 4.598901 3.451201 2.140113 2.768911 4.217067 16 H 4.917429 4.217970 2.769896 2.140955 3.452091 6 7 8 9 10 6 C 0.000000 7 H 4.876785 0.000000 8 H 2.183563 4.765105 0.000000 9 H 3.441606 2.438258 2.493490 0.000000 10 C 4.217407 1.079388 4.572880 2.637811 0.000000 11 C 3.674990 4.019915 5.303998 4.656948 2.940718 12 H 2.130037 5.611670 4.305180 5.012388 4.656871 13 H 1.088776 5.935268 2.457280 4.305138 5.303793 14 H 4.045158 5.099060 5.936259 5.612135 4.019838 15 H 4.916504 1.800218 5.559207 3.717596 1.079825 16 H 4.599849 3.719694 6.000645 4.921386 2.698040 11 12 13 14 15 11 C 0.000000 12 H 2.638277 0.000000 13 H 4.573366 2.493628 0.000000 14 H 1.079328 2.439802 4.766606 0.000000 15 H 2.697154 4.920485 5.999741 3.718528 0.000000 16 H 1.080057 3.718284 5.560176 1.799389 2.079135 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 -1.848865 0.728391 0.016284 2 6 0 -0.690541 1.415834 0.024203 3 6 0 0.619987 0.743705 -0.001930 4 6 0 0.620390 -0.743428 0.002028 5 6 0 -0.689970 -1.416173 -0.024606 6 6 0 -1.848592 -0.729230 -0.015881 7 1 0 1.761235 2.549768 -0.034721 8 1 0 -2.816281 1.227609 0.032132 9 1 0 -0.675228 2.505553 0.047722 10 6 0 1.749699 1.470445 -0.031792 11 6 0 1.750732 -1.469575 0.032260 12 1 0 -0.674113 -2.505893 -0.049465 13 1 0 -2.815839 -1.228829 -0.032217 14 1 0 1.763866 -2.548821 0.034493 15 1 0 2.738975 1.038389 -0.057921 16 1 0 2.740338 -1.037591 0.056578 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2183644 2.3557899 1.3606161 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 186.6731441424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000001 0.000237 Ang= 0.03 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) = 0.872914787449E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000263465 -0.000139003 0.000017050 2 6 -0.000360671 -0.000221210 0.000001696 3 6 0.000214703 0.000015917 -0.000082866 4 6 0.000161696 0.000482809 0.000026103 5 6 -0.000253243 -0.000170802 -0.000005698 6 6 -0.000001520 0.000315996 0.000019346 7 1 0.000068580 -0.000030000 -0.000029109 8 1 0.000027533 0.000019545 -0.000045295 9 1 -0.000018215 0.000027880 0.000010106 10 6 -0.000048735 -0.000027909 0.000125862 11 6 -0.000039420 -0.000207575 0.000111078 12 1 0.000031297 -0.000050926 -0.000037247 13 1 0.000049945 0.000021849 0.000018341 14 1 -0.000104808 0.000027562 -0.000032357 15 1 0.000062363 0.000031485 -0.000058082 16 1 -0.000052969 -0.000095618 -0.000038927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482809 RMS 0.000137263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334820 RMS 0.000079718 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.28D-06 DEPred=-6.47D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.4000D+00 5.0953D-02 Trust test= 9.70D-01 RLast= 1.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01596 0.01703 0.01807 0.01822 0.01853 Eigenvalues --- 0.01898 0.01970 0.02052 0.02139 0.02161 Eigenvalues --- 0.02175 0.02309 0.04100 0.10684 0.15479 Eigenvalues --- 0.15935 0.16000 0.16001 0.16005 0.16040 Eigenvalues --- 0.16279 0.21997 0.22143 0.24458 0.24720 Eigenvalues --- 0.25040 0.33542 0.33666 0.33676 0.33738 Eigenvalues --- 0.34616 0.36476 0.37229 0.37338 0.37736 Eigenvalues --- 0.40209 0.41677 0.42685 0.48580 0.50796 Eigenvalues --- 0.74665 0.76991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.82646064D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97257 0.03959 -0.01215 Iteration 1 RMS(Cart)= 0.00071673 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54542 -0.00022 -0.00001 -0.00037 -0.00038 2.54505 R2 2.75518 0.00016 0.00000 0.00036 0.00036 2.75553 R3 2.05743 -0.00003 0.00000 -0.00008 -0.00009 2.05734 R4 2.78369 0.00023 0.00000 0.00067 0.00066 2.78436 R5 2.05995 -0.00003 0.00000 -0.00013 -0.00013 2.05982 R6 2.81028 0.00023 0.00002 0.00069 0.00071 2.81099 R7 2.53906 0.00008 -0.00002 -0.00005 -0.00007 2.53899 R8 2.78396 0.00010 0.00000 0.00045 0.00045 2.78441 R9 2.53947 -0.00033 0.00009 -0.00067 -0.00058 2.53889 R10 2.54543 -0.00024 -0.00001 -0.00039 -0.00039 2.54504 R11 2.06003 -0.00006 0.00000 -0.00017 -0.00017 2.05986 R12 2.05749 -0.00005 0.00000 -0.00013 -0.00013 2.05735 R13 2.03975 0.00006 0.00000 0.00017 0.00017 2.03991 R14 2.04057 0.00006 0.00000 0.00016 0.00016 2.04073 R15 2.03964 0.00008 0.00001 -0.00006 -0.00006 2.03958 R16 2.04101 -0.00006 0.00001 0.00004 0.00006 2.04107 A1 2.10622 0.00003 0.00000 0.00004 0.00005 2.10626 A2 2.12941 -0.00003 0.00000 -0.00014 -0.00015 2.12926 A3 2.04756 0.00000 0.00000 0.00010 0.00010 2.04766 A4 2.13186 0.00002 -0.00001 0.00017 0.00017 2.13202 A5 2.12045 -0.00001 0.00000 -0.00013 -0.00014 2.12032 A6 2.03087 -0.00001 0.00001 -0.00004 -0.00003 2.03084 A7 2.04482 -0.00009 0.00001 -0.00030 -0.00030 2.04453 A8 2.09628 0.00002 -0.00001 -0.00004 -0.00004 2.09623 A9 2.14208 0.00007 0.00000 0.00034 0.00034 2.14242 A10 2.04470 -0.00003 -0.00001 -0.00011 -0.00012 2.04458 A11 2.14200 0.00008 0.00001 0.00036 0.00037 2.14237 A12 2.09648 -0.00005 0.00000 -0.00026 -0.00026 2.09623 A13 2.13184 0.00003 0.00000 0.00015 0.00015 2.13199 A14 2.03081 -0.00002 0.00001 -0.00004 -0.00004 2.03077 A15 2.12053 -0.00001 -0.00001 -0.00011 -0.00011 2.12041 A16 2.10617 0.00004 0.00001 0.00005 0.00005 2.10623 A17 2.04757 0.00000 0.00000 0.00010 0.00010 2.04767 A18 2.12944 -0.00004 -0.00001 -0.00014 -0.00015 2.12929 A19 2.15304 0.00003 -0.00001 0.00018 0.00017 2.15321 A20 2.15846 0.00002 0.00000 0.00011 0.00010 2.15856 A21 1.97168 -0.00005 0.00001 -0.00028 -0.00027 1.97141 A22 2.15388 -0.00004 -0.00001 -0.00024 -0.00025 2.15362 A23 2.15925 -0.00007 0.00009 -0.00093 -0.00084 2.15842 A24 1.97006 0.00011 -0.00007 0.00116 0.00109 1.97114 D1 0.00249 0.00000 0.00001 -0.00036 -0.00035 0.00213 D2 3.14113 0.00000 0.00004 -0.00019 -0.00016 3.14097 D3 -3.13778 -0.00002 0.00001 -0.00128 -0.00127 -3.13905 D4 0.00086 -0.00002 0.00004 -0.00111 -0.00107 -0.00021 D5 0.01181 0.00001 -0.00002 0.00082 0.00080 0.01261 D6 -3.12985 0.00000 -0.00005 0.00062 0.00057 -3.12928 D7 -3.13105 0.00003 -0.00002 0.00169 0.00167 -3.12938 D8 0.01048 0.00002 -0.00005 0.00149 0.00144 0.01192 D9 -0.03019 0.00000 0.00001 0.00004 0.00005 -0.03014 D10 3.10809 0.00000 0.00003 -0.00006 -0.00003 3.10806 D11 3.11421 0.00000 -0.00002 -0.00012 -0.00013 3.11407 D12 -0.03070 0.00000 0.00000 -0.00022 -0.00022 -0.03092 D13 0.04299 -0.00001 -0.00002 -0.00013 -0.00015 0.04284 D14 -3.09525 0.00001 0.00005 0.00009 0.00014 -3.09511 D15 -3.09520 -0.00001 -0.00004 -0.00003 -0.00006 -3.09526 D16 0.04975 0.00001 0.00003 0.00020 0.00023 0.04998 D17 0.00376 0.00002 0.00011 0.00081 0.00092 0.00468 D18 -3.13494 -0.00005 -0.00005 -0.00250 -0.00255 -3.13749 D19 -3.14133 0.00002 0.00013 0.00070 0.00083 -3.14050 D20 0.00315 -0.00005 -0.00003 -0.00261 -0.00264 0.00051 D21 -0.03128 0.00002 0.00001 0.00059 0.00059 -0.03069 D22 3.11283 0.00002 0.00003 0.00085 0.00088 3.11371 D23 3.10705 0.00000 -0.00006 0.00037 0.00031 3.10736 D24 -0.03202 0.00000 -0.00004 0.00063 0.00059 -0.03143 D25 -3.14053 -0.00004 -0.00038 -0.00063 -0.00101 -3.14154 D26 0.00076 0.00003 0.00017 0.00062 0.00079 0.00155 D27 0.00451 -0.00002 -0.00031 -0.00040 -0.00071 0.00380 D28 -3.13738 0.00005 0.00024 0.00085 0.00109 -3.13630 D29 0.00361 -0.00002 0.00002 -0.00093 -0.00091 0.00270 D30 -3.13791 -0.00001 0.00004 -0.00071 -0.00067 -3.13858 D31 -3.14063 -0.00002 -0.00001 -0.00121 -0.00121 3.14135 D32 0.00103 -0.00001 0.00002 -0.00099 -0.00097 0.00006 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002578 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-9.003173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.286360 -0.716327 0.027520 2 6 0 -4.941542 -0.682759 -0.036928 3 6 0 -4.188782 0.583697 -0.057020 4 6 0 -4.979608 1.843492 -0.042672 5 6 0 -6.444855 1.716471 0.046502 6 6 0 -7.059873 0.518735 0.077976 7 1 0 -2.261837 -0.339041 -0.094579 8 1 0 -6.839875 -1.653660 0.044567 9 1 0 -4.350389 -1.597771 -0.074605 10 6 0 -2.845539 0.568938 -0.082989 11 6 0 -4.411481 3.059063 -0.111034 12 1 0 -7.009961 2.647851 0.083251 13 1 0 -8.142937 0.427824 0.141121 14 1 0 -4.974980 3.979531 -0.101386 15 1 0 -2.237008 1.460988 -0.094970 16 1 0 -3.345658 3.218708 -0.182619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346780 0.000000 3 C 2.469219 1.473418 0.000000 4 C 2.874927 2.526545 1.487513 0.000000 5 C 2.438029 2.832528 2.526610 1.473444 0.000000 6 C 1.458165 2.438056 2.874997 2.469219 1.346777 7 H 4.044013 2.702274 2.136814 3.486032 4.662904 8 H 1.088698 2.133766 3.470501 3.962105 3.393203 9 H 2.129637 1.090012 2.187516 3.498460 3.922455 10 C 3.674693 2.441740 1.343575 2.486033 3.780036 11 C 4.217575 3.779906 2.485951 1.343523 2.441718 12 H 3.441569 3.922469 3.498494 2.187507 1.090029 13 H 2.183773 3.393232 3.962183 3.470525 2.133786 14 H 4.877235 4.662856 3.485939 2.136851 2.702563 15 H 4.599234 3.451597 2.140211 2.769638 4.217969 16 H 4.916949 4.217763 2.769462 2.140233 3.451700 6 7 8 9 10 6 C 0.000000 7 H 4.877161 0.000000 8 H 2.183761 4.765083 0.000000 9 H 3.441537 2.438616 2.492963 0.000000 10 C 4.217706 1.079476 4.572847 2.638043 0.000000 11 C 3.674640 4.020989 5.303873 4.657377 2.941715 12 H 2.129708 5.612293 4.305046 5.012339 4.657459 13 H 1.088705 5.935568 2.457614 4.304995 5.304013 14 H 4.044263 5.100124 5.935653 5.612230 4.020821 15 H 4.917090 1.800200 5.559396 3.717902 1.079910 16 H 4.599257 3.720215 6.000095 4.921344 2.698394 11 12 13 14 15 11 C 0.000000 12 H 2.637981 0.000000 13 H 4.572829 2.493091 0.000000 14 H 1.079299 2.438978 4.765436 0.000000 15 H 2.698598 4.921533 6.000263 3.720160 0.000000 16 H 1.080087 3.718021 5.559472 1.800039 2.079993 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 -1.848566 0.729017 0.016425 2 6 0 -0.690251 1.416085 0.024187 3 6 0 0.620540 0.743701 -0.002094 4 6 0 0.620398 -0.743807 0.001837 5 6 0 -0.690505 -1.416025 -0.024494 6 6 0 -1.848710 -0.728784 -0.016152 7 1 0 1.762003 2.549801 -0.034300 8 1 0 -2.815740 1.228560 0.033550 9 1 0 -0.674830 2.505731 0.047860 10 6 0 1.750235 1.470392 -0.032140 11 6 0 1.749946 -1.470621 0.032099 12 1 0 -0.675151 -2.505682 -0.048522 13 1 0 -2.815988 -1.228156 -0.032883 14 1 0 1.761989 -2.549849 0.035208 15 1 0 2.739679 1.038379 -0.056095 16 1 0 2.739518 -1.038527 0.057177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172084 2.3559198 1.3604539 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 186.6678363739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000162 Ang= -0.02 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) = 0.872907715856E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 0.000029649 -0.000025365 -0.000003838 2 6 -0.000053315 -0.000001329 0.000010161 3 6 -0.000023993 0.000009390 0.000011468 4 6 -0.000034179 -0.000062376 0.000029466 5 6 -0.000010476 -0.000039941 -0.000012060 6 6 -0.000010299 0.000042729 0.000004385 7 1 0.000026866 -0.000000584 0.000041970 8 1 -0.000010638 0.000010439 -0.000003133 9 1 0.000027543 0.000014896 0.000002519 10 6 -0.000049354 0.000012373 -0.000121522 11 6 0.000155819 -0.000039427 -0.000029233 12 1 0.000024564 0.000005081 -0.000006837 13 1 0.000010296 -0.000012633 0.000008651 14 1 -0.000051361 0.000078889 0.000010022 15 1 0.000023492 0.000005492 0.000047482 16 1 -0.000054614 0.000002367 0.000010499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155819 RMS 0.000040484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094185 RMS 0.000021960 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -7.07D-07 DEPred=-9.00D-07 R= 7.85D-01 Trust test= 7.85D-01 RLast= 6.09D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01478 0.01700 0.01807 0.01824 0.01860 Eigenvalues --- 0.01931 0.02033 0.02102 0.02144 0.02174 Eigenvalues --- 0.02269 0.02422 0.04345 0.11013 0.15281 Eigenvalues --- 0.15630 0.15999 0.16001 0.16011 0.16019 Eigenvalues --- 0.16224 0.21998 0.22099 0.24573 0.25020 Eigenvalues --- 0.25184 0.32657 0.33661 0.33672 0.33688 Eigenvalues --- 0.34026 0.36879 0.37229 0.37337 0.39362 Eigenvalues --- 0.40169 0.41424 0.43021 0.48581 0.50241 Eigenvalues --- 0.74547 0.77481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.67597020D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83419 0.17418 -0.01700 0.00863 Iteration 1 RMS(Cart)= 0.00034716 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00001 0.00006 -0.00014 -0.00008 2.54496 R2 2.75553 0.00001 -0.00005 0.00014 0.00009 2.75562 R3 2.05734 0.00000 0.00001 -0.00004 -0.00002 2.05732 R4 2.78436 -0.00001 -0.00010 0.00018 0.00008 2.78443 R5 2.05982 0.00000 0.00002 -0.00003 -0.00001 2.05981 R6 2.81099 -0.00005 -0.00012 0.00012 0.00000 2.81099 R7 2.53899 0.00000 0.00003 -0.00008 -0.00005 2.53894 R8 2.78441 -0.00002 -0.00008 0.00010 0.00002 2.78443 R9 2.53889 0.00006 0.00004 -0.00001 0.00003 2.53892 R10 2.54504 -0.00002 0.00006 -0.00015 -0.00009 2.54495 R11 2.05986 -0.00001 0.00003 -0.00007 -0.00005 2.05981 R12 2.05735 -0.00001 0.00002 -0.00006 -0.00004 2.05731 R13 2.03991 0.00001 -0.00002 0.00008 0.00005 2.03997 R14 2.04073 0.00002 -0.00002 0.00008 0.00006 2.04080 R15 2.03958 0.00009 0.00003 0.00023 0.00025 2.03983 R16 2.04107 -0.00005 -0.00003 -0.00012 -0.00015 2.04092 A1 2.10626 -0.00001 -0.00001 -0.00002 -0.00003 2.10623 A2 2.12926 0.00002 0.00003 0.00005 0.00008 2.12934 A3 2.04766 -0.00001 -0.00002 -0.00003 -0.00005 2.04761 A4 2.13202 0.00000 -0.00003 0.00005 0.00003 2.13205 A5 2.12032 0.00003 0.00003 0.00013 0.00016 2.12047 A6 2.03084 -0.00003 0.00000 -0.00018 -0.00018 2.03066 A7 2.04453 0.00001 0.00004 -0.00005 -0.00001 2.04452 A8 2.09623 0.00002 0.00002 0.00006 0.00007 2.09631 A9 2.14242 -0.00003 -0.00006 -0.00001 -0.00007 2.14235 A10 2.04458 0.00000 0.00002 -0.00005 -0.00003 2.04456 A11 2.14237 -0.00002 -0.00007 0.00005 -0.00002 2.14235 A12 2.09623 0.00002 0.00004 0.00000 0.00005 2.09628 A13 2.13199 0.00001 -0.00003 0.00007 0.00004 2.13204 A14 2.03077 -0.00003 0.00000 -0.00015 -0.00015 2.03062 A15 2.12041 0.00002 0.00003 0.00008 0.00011 2.12052 A16 2.10623 -0.00001 -0.00001 0.00001 0.00000 2.10623 A17 2.04767 -0.00001 -0.00002 -0.00004 -0.00006 2.04761 A18 2.12929 0.00002 0.00003 0.00003 0.00006 2.12935 A19 2.15321 0.00002 -0.00002 0.00014 0.00012 2.15333 A20 2.15856 0.00001 -0.00001 0.00006 0.00005 2.15861 A21 1.97141 -0.00003 0.00003 -0.00021 -0.00018 1.97124 A22 2.15362 -0.00001 0.00005 -0.00016 -0.00011 2.15352 A23 2.15842 0.00002 0.00013 -0.00005 0.00008 2.15850 A24 1.97114 0.00000 -0.00018 0.00021 0.00003 1.97117 D1 0.00213 0.00000 0.00007 -0.00011 -0.00005 0.00209 D2 3.14097 0.00000 0.00001 -0.00010 -0.00009 3.14089 D3 -3.13905 0.00000 0.00023 -0.00037 -0.00014 -3.13919 D4 -0.00021 0.00000 0.00017 -0.00035 -0.00018 -0.00039 D5 0.01261 0.00000 -0.00014 0.00026 0.00012 0.01272 D6 -3.12928 0.00000 -0.00010 0.00021 0.00011 -3.12917 D7 -3.12938 0.00000 -0.00029 0.00050 0.00021 -3.12917 D8 0.01192 0.00000 -0.00025 0.00045 0.00020 0.01212 D9 -0.03014 0.00000 -0.00001 0.00015 0.00013 -0.03001 D10 3.10806 0.00000 -0.00001 -0.00016 -0.00017 3.10789 D11 3.11407 0.00000 0.00004 0.00013 0.00017 3.11424 D12 -0.03092 0.00000 0.00004 -0.00018 -0.00013 -0.03105 D13 0.04284 0.00000 0.00002 -0.00030 -0.00028 0.04256 D14 -3.09511 0.00000 -0.00003 -0.00007 -0.00011 -3.09521 D15 -3.09526 0.00000 0.00002 0.00002 0.00004 -3.09522 D16 0.04998 0.00000 -0.00004 0.00025 0.00021 0.05018 D17 0.00468 -0.00003 -0.00019 -0.00112 -0.00131 0.00337 D18 -3.13749 0.00004 0.00046 0.00117 0.00163 -3.13586 D19 -3.14050 -0.00004 -0.00019 -0.00145 -0.00163 3.14105 D20 0.00051 0.00004 0.00046 0.00084 0.00130 0.00182 D21 -0.03069 0.00001 -0.00010 0.00046 0.00036 -0.03033 D22 3.11371 0.00000 -0.00016 0.00043 0.00028 3.11399 D23 3.10736 0.00001 -0.00004 0.00023 0.00020 3.10756 D24 -0.03143 0.00000 -0.00010 0.00021 0.00011 -0.03132 D25 -3.14154 0.00001 0.00035 -0.00038 -0.00003 -3.14157 D26 0.00155 -0.00001 -0.00026 0.00028 0.00002 0.00157 D27 0.00380 0.00001 0.00029 -0.00014 0.00015 0.00395 D28 -3.13630 -0.00001 -0.00032 0.00052 0.00019 -3.13610 D29 0.00270 -0.00001 0.00015 -0.00044 -0.00028 0.00242 D30 -3.13858 -0.00001 0.00011 -0.00038 -0.00027 -3.13885 D31 3.14135 0.00000 0.00022 -0.00041 -0.00019 3.14115 D32 0.00006 0.00000 0.00017 -0.00036 -0.00018 -0.00012 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.589274D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0001 ! ! R16 R(11,16) 1.0801 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.68 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9978 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3222 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1559 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4851 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3588 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1427 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1052 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7518 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.146 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7486 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1542 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3548 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4908 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3227 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9994 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3698 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6765 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9537 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3935 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6682 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9383 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1223 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9645 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8543 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7223 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.2946 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.3 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.683 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.7269 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.0785 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.4232 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.7713 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 2.4546 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3367 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3453 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8635 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.2683 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.7648 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0625 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0293 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.7584 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.4023 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.0386 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -1.8007 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9969 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0888 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.2178 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -179.6965 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.1548 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.8274 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9859 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.286360 -0.716327 0.027520 2 6 0 -4.941542 -0.682759 -0.036928 3 6 0 -4.188782 0.583697 -0.057020 4 6 0 -4.979608 1.843492 -0.042672 5 6 0 -6.444855 1.716471 0.046502 6 6 0 -7.059873 0.518735 0.077976 7 1 0 -2.261837 -0.339041 -0.094579 8 1 0 -6.839875 -1.653660 0.044567 9 1 0 -4.350389 -1.597771 -0.074605 10 6 0 -2.845539 0.568938 -0.082989 11 6 0 -4.411481 3.059063 -0.111034 12 1 0 -7.009961 2.647851 0.083251 13 1 0 -8.142937 0.427824 0.141121 14 1 0 -4.974980 3.979531 -0.101386 15 1 0 -2.237008 1.460988 -0.094970 16 1 0 -3.345658 3.218708 -0.182619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346780 0.000000 3 C 2.469219 1.473418 0.000000 4 C 2.874927 2.526545 1.487513 0.000000 5 C 2.438029 2.832528 2.526610 1.473444 0.000000 6 C 1.458165 2.438056 2.874997 2.469219 1.346777 7 H 4.044013 2.702274 2.136814 3.486032 4.662904 8 H 1.088698 2.133766 3.470501 3.962105 3.393203 9 H 2.129637 1.090012 2.187516 3.498460 3.922455 10 C 3.674693 2.441740 1.343575 2.486033 3.780036 11 C 4.217575 3.779906 2.485951 1.343523 2.441718 12 H 3.441569 3.922469 3.498494 2.187507 1.090029 13 H 2.183773 3.393232 3.962183 3.470525 2.133786 14 H 4.877235 4.662856 3.485939 2.136851 2.702563 15 H 4.599234 3.451597 2.140211 2.769638 4.217969 16 H 4.916949 4.217763 2.769462 2.140233 3.451700 6 7 8 9 10 6 C 0.000000 7 H 4.877161 0.000000 8 H 2.183761 4.765083 0.000000 9 H 3.441537 2.438616 2.492963 0.000000 10 C 4.217706 1.079476 4.572847 2.638043 0.000000 11 C 3.674640 4.020989 5.303873 4.657377 2.941715 12 H 2.129708 5.612293 4.305046 5.012339 4.657459 13 H 1.088705 5.935568 2.457614 4.304995 5.304013 14 H 4.044263 5.100124 5.935653 5.612230 4.020821 15 H 4.917090 1.800200 5.559396 3.717902 1.079910 16 H 4.599257 3.720215 6.000095 4.921344 2.698394 11 12 13 14 15 11 C 0.000000 12 H 2.637981 0.000000 13 H 4.572829 2.493091 0.000000 14 H 1.079299 2.438978 4.765436 0.000000 15 H 2.698598 4.921533 6.000263 3.720160 0.000000 16 H 1.080087 3.718021 5.559472 1.800039 2.079993 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 -1.848566 0.729017 0.016425 2 6 0 -0.690251 1.416085 0.024187 3 6 0 0.620540 0.743701 -0.002094 4 6 0 0.620398 -0.743807 0.001837 5 6 0 -0.690505 -1.416025 -0.024494 6 6 0 -1.848710 -0.728784 -0.016152 7 1 0 1.762003 2.549801 -0.034300 8 1 0 -2.815740 1.228560 0.033550 9 1 0 -0.674830 2.505731 0.047860 10 6 0 1.750235 1.470392 -0.032140 11 6 0 1.749946 -1.470621 0.032099 12 1 0 -0.675151 -2.505682 -0.048522 13 1 0 -2.815988 -1.228156 -0.032883 14 1 0 1.761989 -2.549849 0.035208 15 1 0 2.739679 1.038379 -0.056095 16 1 0 2.739518 -1.038527 0.057177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172084 2.3559198 1.3604539 ********************************************************************** 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 -- -1.08633 -1.00939 -0.98690 -0.89960 -0.83290 Alpha occ. eigenvalues -- -0.76410 -0.71659 -0.62559 -0.60219 -0.58937 Alpha occ. eigenvalues -- -0.52463 -0.52043 -0.50349 -0.48941 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42338 -0.39632 -0.39487 -0.31573 Alpha virt. eigenvalues -- -0.02500 0.04200 0.04229 0.09824 0.14375 Alpha virt. eigenvalues -- 0.14646 0.15761 0.17104 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20137 0.21487 0.21791 0.22060 0.22226 Alpha virt. eigenvalues -- 0.22522 0.22715 0.23030 0.23124 0.24282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937872 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138171 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843589 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366018 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366043 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843600 0.000000 0.000000 15 H 0.000000 0.000000 0.841782 0.000000 16 H 0.000000 0.000000 0.000000 0.841767 Mulliken charges: 1 1 C -0.138149 2 C -0.169447 3 C 0.062112 4 C 0.062128 5 C -0.169420 6 C -0.138171 7 H 0.156411 8 H 0.146126 9 H 0.150741 10 C -0.366018 11 C -0.366043 12 H 0.150748 13 H 0.146131 14 H 0.156400 15 H 0.158218 16 H 0.158233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007977 2 C -0.018706 3 C 0.062112 4 C 0.062128 5 C -0.018672 6 C 0.007960 10 C -0.051389 11 C -0.051410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2474 Y= 0.0002 Z= 0.0019 Tot= 0.2474 N-N= 1.866678363739D+02 E-N=-3.231326155559D+02 KE=-2.480826359471D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8|AT3815|03-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.2863601971,-0.7163269654,0.0275197251|C,-4.9415418 681,-0.6827592543,-0.0369276302|C,-4.1887824204,0.5836965363,-0.057019 9621|C,-4.9796075966,1.8434921229,-0.042671857|C,-6.4448551077,1.71647 06949,0.0465023866|C,-7.0598731163,0.5187346693,0.0779764952|H,-2.2618 372166,-0.3390412915,-0.0945791105|H,-6.8398751062,-1.653659988,0.0445 668553|H,-4.3503894298,-1.5977707305,-0.0746047411|C,-2.84553923,0.568 9377436,-0.0829891288|C,-4.4114806489,3.0590633354,-0.1110339767|H,-7. 0099612389,2.6478507885,0.0832512847|H,-8.1429366915,0.4278239095,0.14 11206582|H,-4.9749802651,3.9795311796,-0.1013864352|H,-2.2370084015,1. 4609876456,-0.0949697526|H,-3.3456582754,3.2187084542,-0.1826193108||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0872908|RMSD=8.678e-009|RMSF=4. 048e-005|Dipole=-0.0823292,-0.0518123,0.0033095|PG=C01 [X(C8H8)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:16:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.2863601971,-0.7163269654,0.0275197251 C,0,-4.9415418681,-0.6827592543,-0.0369276302 C,0,-4.1887824204,0.5836965363,-0.0570199621 C,0,-4.9796075966,1.8434921229,-0.042671857 C,0,-6.4448551077,1.7164706949,0.0465023866 C,0,-7.0598731163,0.5187346693,0.0779764952 H,0,-2.2618372166,-0.3390412915,-0.0945791105 H,0,-6.8398751062,-1.653659988,0.0445668553 H,0,-4.3503894298,-1.5977707305,-0.0746047411 C,0,-2.84553923,0.5689377436,-0.0829891288 C,0,-4.4114806489,3.0590633354,-0.1110339767 H,0,-7.0099612389,2.6478507885,0.0832512847 H,0,-8.1429366915,0.4278239095,0.1411206582 H,0,-4.9749802651,3.9795311796,-0.1013864352 H,0,-2.2370084015,1.4609876456,-0.0949697526 H,0,-3.3456582754,3.2187084542,-0.1826193108 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.68 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9978 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3222 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1559 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4851 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3588 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1427 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1052 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7518 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.146 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7486 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1051 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1542 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3548 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4908 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6779 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3227 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9994 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3698 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6765 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9537 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3935 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6682 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9383 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1223 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9645 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8543 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7223 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.2946 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.3 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.683 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.7269 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.0785 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.4232 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.7713 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 2.4546 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3367 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3453 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8635 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.2683 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.7648 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9375 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.0293 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7584 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.4023 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 178.0386 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -1.8007 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -179.9969 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 0.0888 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.2178 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -179.6965 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.1548 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.8274 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9859 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0037 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 -6.286360 -0.716327 0.027520 2 6 0 -4.941542 -0.682759 -0.036928 3 6 0 -4.188782 0.583697 -0.057020 4 6 0 -4.979608 1.843492 -0.042672 5 6 0 -6.444855 1.716471 0.046502 6 6 0 -7.059873 0.518735 0.077976 7 1 0 -2.261837 -0.339041 -0.094579 8 1 0 -6.839875 -1.653660 0.044567 9 1 0 -4.350389 -1.597771 -0.074605 10 6 0 -2.845539 0.568938 -0.082989 11 6 0 -4.411481 3.059063 -0.111034 12 1 0 -7.009961 2.647851 0.083251 13 1 0 -8.142937 0.427824 0.141121 14 1 0 -4.974980 3.979531 -0.101386 15 1 0 -2.237008 1.460988 -0.094970 16 1 0 -3.345658 3.218708 -0.182619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346780 0.000000 3 C 2.469219 1.473418 0.000000 4 C 2.874927 2.526545 1.487513 0.000000 5 C 2.438029 2.832528 2.526610 1.473444 0.000000 6 C 1.458165 2.438056 2.874997 2.469219 1.346777 7 H 4.044013 2.702274 2.136814 3.486032 4.662904 8 H 1.088698 2.133766 3.470501 3.962105 3.393203 9 H 2.129637 1.090012 2.187516 3.498460 3.922455 10 C 3.674693 2.441740 1.343575 2.486033 3.780036 11 C 4.217575 3.779906 2.485951 1.343523 2.441718 12 H 3.441569 3.922469 3.498494 2.187507 1.090029 13 H 2.183773 3.393232 3.962183 3.470525 2.133786 14 H 4.877235 4.662856 3.485939 2.136851 2.702563 15 H 4.599234 3.451597 2.140211 2.769638 4.217969 16 H 4.916949 4.217763 2.769462 2.140233 3.451700 6 7 8 9 10 6 C 0.000000 7 H 4.877161 0.000000 8 H 2.183761 4.765083 0.000000 9 H 3.441537 2.438616 2.492963 0.000000 10 C 4.217706 1.079476 4.572847 2.638043 0.000000 11 C 3.674640 4.020989 5.303873 4.657377 2.941715 12 H 2.129708 5.612293 4.305046 5.012339 4.657459 13 H 1.088705 5.935568 2.457614 4.304995 5.304013 14 H 4.044263 5.100124 5.935653 5.612230 4.020821 15 H 4.917090 1.800200 5.559396 3.717902 1.079910 16 H 4.599257 3.720215 6.000095 4.921344 2.698394 11 12 13 14 15 11 C 0.000000 12 H 2.637981 0.000000 13 H 4.572829 2.493091 0.000000 14 H 1.079299 2.438978 4.765436 0.000000 15 H 2.698598 4.921533 6.000263 3.720160 0.000000 16 H 1.080087 3.718021 5.559472 1.800039 2.079993 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 -1.848566 0.729017 0.016425 2 6 0 -0.690251 1.416085 0.024187 3 6 0 0.620540 0.743701 -0.002094 4 6 0 0.620398 -0.743807 0.001837 5 6 0 -0.690505 -1.416025 -0.024494 6 6 0 -1.848710 -0.728784 -0.016152 7 1 0 1.762003 2.549801 -0.034300 8 1 0 -2.815740 1.228560 0.033550 9 1 0 -0.674830 2.505731 0.047860 10 6 0 1.750235 1.470392 -0.032140 11 6 0 1.749946 -1.470621 0.032099 12 1 0 -0.675151 -2.505682 -0.048522 13 1 0 -2.815988 -1.228156 -0.032883 14 1 0 1.761989 -2.549849 0.035208 15 1 0 2.739679 1.038379 -0.056095 16 1 0 2.739518 -1.038527 0.057177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172084 2.3559198 1.3604539 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 186.6678363739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minxylylene.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) = 0.872907715859E-01 A.U. after 2 cycles NFock= 1 Conv=0.94D-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=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.88D-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=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 35 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.93D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=4.53D-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 -- -1.08633 -1.00939 -0.98690 -0.89960 -0.83290 Alpha occ. eigenvalues -- -0.76410 -0.71659 -0.62559 -0.60219 -0.58937 Alpha occ. eigenvalues -- -0.52463 -0.52043 -0.50349 -0.48941 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42338 -0.39632 -0.39487 -0.31573 Alpha virt. eigenvalues -- -0.02500 0.04200 0.04229 0.09824 0.14375 Alpha virt. eigenvalues -- 0.14646 0.15761 0.17104 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20137 0.21487 0.21791 0.22060 0.22226 Alpha virt. eigenvalues -- 0.22522 0.22715 0.23030 0.23124 0.24282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169447 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937872 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138171 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843589 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366018 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366043 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843600 0.000000 0.000000 15 H 0.000000 0.000000 0.841782 0.000000 16 H 0.000000 0.000000 0.000000 0.841767 Mulliken charges: 1 1 C -0.138149 2 C -0.169447 3 C 0.062112 4 C 0.062128 5 C -0.169420 6 C -0.138171 7 H 0.156411 8 H 0.146126 9 H 0.150741 10 C -0.366018 11 C -0.366043 12 H 0.150748 13 H 0.146131 14 H 0.156400 15 H 0.158218 16 H 0.158233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007977 2 C -0.018706 3 C 0.062112 4 C 0.062128 5 C -0.018672 6 C 0.007960 10 C -0.051389 11 C -0.051410 APT charges: 1 1 C -0.153141 2 C -0.193720 3 C 0.072238 4 C 0.072265 5 C -0.193676 6 C -0.153213 7 H 0.221112 8 H 0.178341 9 H 0.172906 10 C -0.463354 11 C -0.463392 12 H 0.172918 13 H 0.178351 14 H 0.221132 15 H 0.165598 16 H 0.165584 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025200 2 C -0.020814 3 C 0.072238 4 C 0.072265 5 C -0.020757 6 C 0.025138 10 C -0.076644 11 C -0.076676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2474 Y= 0.0002 Z= 0.0019 Tot= 0.2474 N-N= 1.866678363739D+02 E-N=-3.231326155561D+02 KE=-2.480826359424D+01 Exact polarizability: 107.293 0.004 101.866 -0.009 -0.623 13.085 Approx polarizability: 84.737 0.001 65.455 -0.007 -0.194 8.461 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 --- -1.7317 -1.0988 -0.0423 0.1250 0.3674 2.5425 Low frequencies --- 8.9636 194.3314 336.8709 Diagonal vibrational polarizability: 2.7765159 2.6626274 10.8000799 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 -- 8.8772 194.3314 336.8709 Red. masses -- 3.1297 3.1746 2.5164 Frc consts -- 0.0001 0.0706 0.1683 IR Inten -- 0.0002 0.8199 0.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 0.01 7 1 0.00 0.00 -0.25 -0.01 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 -0.01 0.24 0.00 0.01 -0.34 0.03 0.01 -0.01 9 1 0.00 -0.01 0.35 0.00 -0.01 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 -0.01 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.01 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.01 -0.35 0.00 -0.01 0.40 0.02 0.03 0.00 13 1 0.00 0.01 -0.24 0.00 0.01 -0.34 0.03 -0.01 0.01 14 1 0.00 0.00 0.25 0.01 0.00 -0.22 -0.36 -0.24 0.00 15 1 -0.01 0.00 -0.41 -0.01 0.00 -0.28 0.01 0.49 -0.01 16 1 -0.01 0.00 0.41 0.01 0.00 -0.28 0.01 -0.49 0.01 4 5 6 A A A Frequencies -- 386.3790 410.1337 419.9506 Red. masses -- 2.0945 2.2809 2.9243 Frc consts -- 0.1842 0.2261 0.3039 IR Inten -- 0.0008 9.0859 2.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.01 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 -0.02 0.01 -0.11 -0.07 0.02 0.02 3 6 0.00 0.00 -0.10 -0.01 0.02 0.20 0.02 0.18 -0.02 4 6 0.00 0.00 0.10 0.01 0.02 0.20 -0.02 0.18 -0.02 5 6 0.00 0.00 0.09 0.02 0.01 -0.11 0.07 0.02 0.02 6 6 0.00 0.00 -0.17 0.01 -0.01 0.04 0.00 -0.12 -0.01 7 1 -0.01 0.00 -0.13 0.05 -0.02 -0.47 0.47 -0.05 0.05 8 1 0.00 -0.01 0.58 -0.02 -0.02 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 -0.04 0.02 -0.44 -0.22 0.02 0.07 10 6 0.00 0.00 0.03 0.01 -0.02 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 -0.01 -0.02 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.04 0.02 -0.44 0.22 0.02 0.08 13 1 0.00 0.01 -0.58 0.02 -0.02 -0.02 0.04 -0.18 0.00 14 1 -0.01 0.00 0.13 -0.05 -0.02 -0.47 -0.47 -0.05 0.05 15 1 0.01 0.01 0.30 -0.01 -0.06 0.13 0.06 -0.31 -0.02 16 1 0.01 -0.01 -0.30 0.01 -0.06 0.13 -0.06 -0.31 -0.02 7 8 9 A A A Frequencies -- 474.1393 553.8263 576.3707 Red. masses -- 4.6839 6.7789 1.0736 Frc consts -- 0.6204 1.2250 0.2101 IR Inten -- 0.4900 0.8582 12.2741 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.28 0.02 0.01 0.00 0.00 0.01 2 6 0.18 -0.11 -0.01 0.05 0.35 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.03 -0.16 0.02 0.01 0.00 0.00 0.05 4 6 -0.19 0.01 0.03 -0.16 -0.02 -0.01 0.00 0.00 0.05 5 6 -0.18 -0.11 -0.01 0.05 -0.35 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.28 -0.02 -0.01 0.00 0.00 0.01 7 1 -0.13 0.18 -0.07 -0.16 -0.02 0.05 0.01 0.00 0.43 8 1 0.24 0.04 -0.01 0.16 -0.20 0.02 0.00 0.00 -0.11 9 1 0.08 -0.10 -0.06 0.04 0.33 -0.03 0.00 0.01 -0.25 10 6 0.11 0.17 -0.01 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 -0.01 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.10 -0.06 0.04 -0.33 0.04 0.00 0.01 -0.25 13 1 -0.24 0.04 -0.01 0.16 0.20 -0.02 0.00 0.00 -0.11 14 1 0.13 0.18 -0.07 -0.16 0.02 -0.05 -0.01 0.00 0.44 15 1 0.20 0.40 0.01 -0.17 -0.03 -0.04 -0.01 0.00 -0.48 16 1 -0.20 0.40 0.01 -0.17 0.03 0.05 0.01 0.00 -0.48 10 11 12 A A A Frequencies -- 595.0196 707.6638 805.3881 Red. masses -- 1.1205 2.6676 1.2709 Frc consts -- 0.2337 0.7871 0.4857 IR Inten -- 0.0124 0.0133 72.5628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 0.07 -0.01 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 3 6 0.00 0.00 0.03 0.01 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.01 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.01 0.07 6 6 -0.01 0.00 -0.04 0.00 0.00 -0.07 0.01 0.01 0.05 7 1 0.01 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 -0.02 0.02 -0.59 9 1 0.00 0.00 -0.20 -0.01 0.01 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 12 1 0.00 0.00 0.20 -0.01 -0.01 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.02 0.02 -0.59 14 1 0.01 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 -0.01 0.00 -0.48 0.00 -0.01 0.08 0.01 0.01 0.16 16 1 -0.01 0.00 0.48 0.00 0.01 -0.08 -0.01 0.01 0.16 13 14 15 A A A Frequencies -- 817.7282 836.6445 895.7600 Red. masses -- 5.8237 3.4488 1.5248 Frc consts -- 2.2944 1.4223 0.7209 IR Inten -- 2.4239 0.7461 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.22 0.02 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 -0.02 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 -0.02 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.22 0.02 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.01 -0.06 -0.01 0.49 0.13 -0.01 -0.01 0.00 -0.06 8 1 0.33 -0.05 -0.11 -0.14 -0.11 0.00 0.00 -0.01 0.39 9 1 -0.09 0.21 -0.06 -0.26 0.15 0.02 0.01 -0.01 0.56 10 6 -0.15 -0.05 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.05 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 -0.06 -0.26 -0.15 -0.02 0.01 0.01 -0.56 13 1 -0.33 -0.05 -0.11 -0.14 0.11 0.00 0.00 0.01 -0.39 14 1 0.01 -0.06 -0.01 0.49 -0.13 0.01 -0.01 0.00 0.06 15 1 -0.22 -0.22 0.05 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.22 -0.22 0.05 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.5803 954.0909 958.9305 Red. masses -- 1.5681 1.5646 1.4498 Frc consts -- 0.8366 0.8392 0.7855 IR Inten -- 5.9683 2.6789 0.0402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.08 7 1 -0.43 -0.04 0.01 0.43 0.04 -0.01 0.01 0.00 -0.02 8 1 -0.08 -0.05 -0.01 0.08 0.16 0.02 0.00 0.02 -0.42 9 1 -0.05 0.07 0.00 0.11 -0.08 -0.02 0.01 -0.01 0.54 10 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.06 -0.07 0.00 -0.11 -0.08 -0.02 -0.01 -0.02 0.54 13 1 -0.08 0.05 0.01 -0.08 0.16 0.02 0.00 0.02 -0.42 14 1 -0.43 0.04 -0.01 -0.43 0.04 -0.01 -0.01 0.00 -0.02 15 1 0.27 0.44 -0.01 -0.25 -0.42 0.01 -0.01 -0.02 -0.10 16 1 0.27 -0.45 0.01 0.25 -0.41 0.01 0.01 -0.02 -0.10 19 20 21 A A A Frequencies -- 983.7768 1029.1072 1036.7023 Red. masses -- 1.6671 1.3927 1.3614 Frc consts -- 0.9506 0.8690 0.8621 IR Inten -- 0.0000 0.0625 187.8169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 -0.01 0.00 -0.49 -0.01 0.00 -0.49 8 1 0.00 -0.01 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.01 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 -0.01 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.01 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 -0.01 0.00 0.48 0.01 0.00 -0.49 15 1 0.00 0.00 0.07 -0.01 0.00 -0.49 -0.01 0.00 -0.49 16 1 0.00 0.00 -0.07 -0.01 0.00 0.49 0.01 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1058 1163.6022 1194.5364 Red. masses -- 1.8777 1.4192 1.0639 Frc consts -- 1.3364 1.1322 0.8944 IR Inten -- 3.3512 16.1214 3.3915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 8 1 0.03 0.34 0.01 0.26 0.50 0.01 0.29 0.56 0.01 9 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 -0.01 -0.26 0.50 0.01 0.29 -0.56 -0.01 14 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1267.9188 1314.9428 1330.1803 Red. masses -- 1.3564 1.2497 1.1724 Frc consts -- 1.2847 1.2731 1.2222 IR Inten -- 0.0115 7.4142 33.1105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.01 0.44 -0.02 -0.01 8 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 0.06 0.04 0.00 9 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 1 0.67 0.04 0.01 0.16 -0.02 0.00 0.21 0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.01 0.44 0.02 0.01 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.01 28 29 30 A A A Frequencies -- 1354.6194 1378.0565 1414.8234 Red. masses -- 1.5159 1.7725 6.0027 Frc consts -- 1.6389 1.9832 7.0795 IR Inten -- 2.0743 4.1326 23.2819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.01 -0.34 0.04 0.01 -0.23 0.02 0.00 8 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 -0.01 9 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.09 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.09 0.06 0.00 13 1 -0.15 0.32 0.01 0.12 -0.12 0.00 -0.24 0.36 0.01 14 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 -0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7033 1748.6580 1748.8333 Red. masses -- 10.1096 9.5459 9.6513 Frc consts -- 17.5334 17.1979 17.3913 IR Inten -- 0.3102 1.0304 1.2121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.27 -0.18 0.00 0.05 -0.01 0.00 2 6 0.40 0.18 0.00 0.23 0.13 0.00 -0.06 0.00 0.00 3 6 -0.14 -0.08 0.00 0.46 0.32 -0.01 0.13 0.15 0.00 4 6 -0.14 0.08 0.00 -0.07 -0.01 0.00 0.47 -0.35 0.01 5 6 0.40 -0.18 0.00 -0.15 0.06 0.00 0.19 -0.12 0.00 6 6 -0.31 0.30 0.00 0.15 -0.06 0.00 -0.23 0.17 0.00 7 1 0.01 0.06 0.00 0.02 -0.24 0.00 -0.04 -0.07 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.16 0.00 -0.04 -0.10 0.00 9 1 -0.04 0.16 0.01 0.09 0.13 0.00 0.08 0.00 0.00 10 6 0.07 0.06 0.00 -0.40 -0.25 0.01 -0.11 -0.08 0.00 11 6 0.07 -0.06 0.00 0.07 -0.03 0.00 -0.41 0.27 -0.01 12 1 -0.04 -0.17 -0.01 0.03 0.05 0.00 0.11 -0.12 0.00 13 1 -0.22 0.05 0.00 -0.01 0.16 0.00 -0.09 -0.11 0.00 14 1 0.01 -0.06 0.00 -0.04 -0.04 0.00 0.00 0.25 0.00 15 1 0.03 -0.01 0.00 -0.23 0.13 0.01 -0.06 0.03 0.00 16 1 0.03 0.01 0.00 0.04 0.03 0.00 -0.24 -0.13 -0.01 34 35 36 A A A Frequencies -- 1765.9886 2727.1040 2727.1953 Red. masses -- 9.7983 1.0950 1.0948 Frc consts -- 18.0043 4.7980 4.7974 IR Inten -- 0.0335 40.6705 39.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.30 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.34 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.00 -0.06 0.00 0.05 0.66 0.00 8 1 0.03 -0.19 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 -0.01 0.00 -0.01 0.00 0.00 -0.11 0.00 10 6 -0.19 -0.12 0.00 0.00 0.01 0.00 0.05 -0.07 0.00 11 6 0.19 -0.12 0.01 -0.05 -0.07 0.00 0.00 -0.01 0.00 12 1 -0.10 -0.15 -0.01 0.00 -0.11 0.00 0.00 -0.02 0.00 13 1 -0.03 -0.19 -0.01 0.03 0.02 0.00 0.01 0.01 0.00 14 1 -0.02 -0.13 0.00 -0.05 0.65 0.00 0.00 0.06 0.00 15 1 -0.10 0.05 0.00 0.07 -0.02 0.00 -0.69 0.25 0.02 16 1 0.10 0.05 0.00 0.70 0.25 0.02 0.06 0.02 0.00 37 38 39 A A A Frequencies -- 2744.9741 2748.5945 2755.5962 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 95.9501 39.3523 98.8809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.24 -0.01 9 1 0.01 0.54 0.01 0.01 0.61 0.01 -0.01 -0.44 -0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.01 0.01 -0.60 -0.01 0.01 -0.44 -0.01 13 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.49 -0.25 -0.01 14 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4037 2782.0502 2788.8614 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8636 4.8081 4.8325 IR Inten -- 189.7091 239.8296 115.2474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.53 0.00 0.01 0.52 0.00 8 1 0.54 -0.27 -0.01 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.01 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 15 1 0.07 -0.03 0.00 0.44 -0.19 -0.01 0.42 -0.18 -0.01 16 1 0.07 0.03 0.00 -0.42 -0.19 -0.01 0.42 0.18 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 560.96497 766.045251326.57283 X 1.00000 -0.00001 0.00001 Y 0.00001 1.00000 0.00018 Z -0.00001 -0.00018 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) 0.15440 0.11307 0.06529 Rotational constants (GHZ): 3.21721 2.35592 1.36045 Zero-point vibrational energy 325797.1 (Joules/Mol) 77.86737 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.77 279.60 484.68 555.91 590.09 (Kelvin) 604.21 682.18 796.83 829.27 856.10 1018.17 1158.77 1176.53 1203.74 1288.80 1369.11 1372.72 1379.69 1415.43 1480.65 1491.58 1581.37 1674.16 1718.67 1824.25 1891.91 1913.83 1948.99 1982.71 2035.61 2468.51 2515.93 2516.18 2540.86 3923.69 3923.82 3949.40 3954.61 3964.68 3977.36 4002.74 4012.54 Zero-point correction= 0.124090 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.091156 Sum of electronic and zero-point Energies= 0.211380 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.507 86.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 18.630 Vibration 1 0.593 1.987 8.248 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.014 Vibration 5 0.774 1.448 0.926 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.307 0.726 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 0.117786D-41 -41.928908 -96.544879 Total V=0 0.140671D+16 15.148204 34.880029 Vib (Bot) 0.104445D-54 -54.981112 -126.598689 Vib (Bot) 1 0.233416D+02 1.368131 3.150239 Vib (Bot) 2 0.102825D+01 0.012100 0.027861 Vib (Bot) 3 0.552292D+00 -0.257831 -0.593679 Vib (Bot) 4 0.465851D+00 -0.331753 -0.763890 Vib (Bot) 5 0.431334D+00 -0.365187 -0.840873 Vib (Bot) 6 0.418135D+00 -0.378683 -0.871951 Vib (Bot) 7 0.354505D+00 -0.450377 -1.037032 Vib (Bot) 8 0.282319D+00 -0.549260 -1.264718 Vib (Bot) 9 0.265343D+00 -0.576193 -1.326734 Vib (Bot) 10 0.252234D+00 -0.598197 -1.377398 Vib (V=0) 0.124738D+03 2.096000 4.826218 Vib (V=0) 1 0.238470D+02 1.377434 3.171658 Vib (V=0) 2 0.164337D+01 0.215736 0.496752 Vib (V=0) 3 0.124500D+01 0.095170 0.219136 Vib (V=0) 4 0.118339D+01 0.073127 0.168380 Vib (V=0) 5 0.116034D+01 0.064585 0.148713 Vib (V=0) 6 0.115180D+01 0.061375 0.141322 Vib (V=0) 7 0.111292D+01 0.046465 0.106990 Vib (V=0) 8 0.107420D+01 0.031085 0.071575 Vib (V=0) 9 0.106604D+01 0.027775 0.063955 Vib (V=0) 10 0.106002D+01 0.025314 0.058287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270276D+06 5.431807 12.507198 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029650 -0.000025366 -0.000003840 2 6 -0.000053316 -0.000001329 0.000010162 3 6 -0.000023991 0.000009390 0.000011468 4 6 -0.000034178 -0.000062375 0.000029466 5 6 -0.000010477 -0.000039941 -0.000012062 6 6 -0.000010300 0.000042730 0.000004386 7 1 0.000026866 -0.000000584 0.000041969 8 1 -0.000010638 0.000010439 -0.000003133 9 1 0.000027543 0.000014896 0.000002520 10 6 -0.000049355 0.000012374 -0.000121523 11 6 0.000155818 -0.000039428 -0.000029233 12 1 0.000024564 0.000005081 -0.000006836 13 1 0.000010296 -0.000012633 0.000008651 14 1 -0.000051361 0.000078889 0.000010021 15 1 0.000023492 0.000005491 0.000047482 16 1 -0.000054614 0.000002367 0.000010499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155818 RMS 0.000040484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094185 RMS 0.000021960 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 --- 0.00004 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02121 0.02311 0.02338 0.02894 Eigenvalues --- 0.03045 0.04438 0.04449 0.08569 0.08591 Eigenvalues --- 0.10411 0.10596 0.10774 0.10935 0.11208 Eigenvalues --- 0.11223 0.14609 0.14734 0.15345 0.16550 Eigenvalues --- 0.18498 0.26235 0.26376 0.26903 0.26949 Eigenvalues --- 0.27527 0.27965 0.28032 0.28090 0.37869 Eigenvalues --- 0.38719 0.39894 0.42598 0.66333 0.71783 Eigenvalues --- 0.75029 0.76610 Angle between quadratic step and forces= 87.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01638707 RMS(Int)= 0.00006126 Iteration 2 RMS(Cart)= 0.00010604 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00001 0.00000 -0.00006 -0.00005 2.54500 R2 2.75553 0.00001 0.00000 0.00004 0.00005 2.75558 R3 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R4 2.78436 -0.00001 0.00000 0.00000 -0.00001 2.78435 R5 2.05982 0.00000 0.00000 0.00004 0.00004 2.05986 R6 2.81099 -0.00005 0.00000 -0.00011 -0.00012 2.81087 R7 2.53899 0.00000 0.00000 0.00003 0.00003 2.53902 R8 2.78441 -0.00002 0.00000 -0.00005 -0.00006 2.78435 R9 2.53889 0.00006 0.00000 0.00013 0.00013 2.53902 R10 2.54504 -0.00002 0.00000 -0.00005 -0.00004 2.54500 R11 2.05986 -0.00001 0.00000 0.00001 0.00001 2.05986 R12 2.05735 -0.00001 0.00000 -0.00003 -0.00003 2.05732 R13 2.03991 0.00001 0.00000 0.00004 0.00004 2.03996 R14 2.04073 0.00002 0.00000 0.00009 0.00009 2.04082 R15 2.03958 0.00009 0.00000 0.00038 0.00038 2.03996 R16 2.04107 -0.00005 0.00000 -0.00025 -0.00025 2.04082 A1 2.10626 -0.00001 0.00000 -0.00003 -0.00004 2.10622 A2 2.12926 0.00002 0.00000 0.00015 0.00016 2.12942 A3 2.04766 -0.00001 0.00000 -0.00012 -0.00012 2.04754 A4 2.13202 0.00000 0.00000 0.00018 0.00014 2.13217 A5 2.12032 0.00003 0.00000 0.00018 0.00019 2.12051 A6 2.03084 -0.00003 0.00000 -0.00035 -0.00033 2.03051 A7 2.04453 0.00001 0.00000 0.00025 0.00019 2.04472 A8 2.09623 0.00002 0.00000 -0.00012 -0.00010 2.09613 A9 2.14242 -0.00003 0.00000 -0.00012 -0.00009 2.14233 A10 2.04458 0.00000 0.00000 0.00019 0.00013 2.04472 A11 2.14237 -0.00002 0.00000 -0.00006 -0.00003 2.14233 A12 2.09623 0.00002 0.00000 -0.00012 -0.00009 2.09614 A13 2.13199 0.00001 0.00000 0.00021 0.00017 2.13217 A14 2.03077 -0.00003 0.00000 -0.00028 -0.00026 2.03051 A15 2.12041 0.00002 0.00000 0.00008 0.00009 2.12051 A16 2.10623 -0.00001 0.00000 0.00000 -0.00001 2.10622 A17 2.04767 -0.00001 0.00000 -0.00013 -0.00012 2.04754 A18 2.12929 0.00002 0.00000 0.00013 0.00013 2.12942 A19 2.15321 0.00002 0.00000 0.00021 0.00021 2.15342 A20 2.15856 0.00001 0.00000 0.00010 0.00010 2.15867 A21 1.97141 -0.00003 0.00000 -0.00032 -0.00032 1.97110 A22 2.15362 -0.00001 0.00000 -0.00020 -0.00020 2.15342 A23 2.15842 0.00002 0.00000 0.00025 0.00025 2.15867 A24 1.97114 0.00000 0.00000 -0.00005 -0.00005 1.97110 D1 0.00213 0.00000 0.00000 -0.00109 -0.00109 0.00104 D2 3.14097 0.00000 0.00000 0.00032 0.00032 3.14130 D3 -3.13905 0.00000 0.00000 -0.00135 -0.00135 -3.14040 D4 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00015 D5 0.01261 0.00000 0.00000 -0.00656 -0.00656 0.00605 D6 -3.12928 0.00000 0.00000 -0.00640 -0.00640 -3.13568 D7 -3.12938 0.00000 0.00000 -0.00631 -0.00631 -3.13568 D8 0.01192 0.00000 0.00000 -0.00616 -0.00616 0.00577 D9 -0.03014 0.00000 0.00000 0.01588 0.01588 -0.01426 D10 3.10806 0.00000 0.00000 0.01761 0.01761 3.12567 D11 3.11407 0.00000 0.00000 0.01453 0.01453 3.12860 D12 -0.03092 0.00000 0.00000 0.01626 0.01626 -0.01465 D13 0.04284 0.00000 0.00000 -0.02271 -0.02271 0.02013 D14 -3.09511 0.00000 0.00000 -0.02464 -0.02464 -3.11975 D15 -3.09526 0.00000 0.00000 -0.02449 -0.02449 -3.11975 D16 0.04998 0.00000 0.00000 -0.02642 -0.02642 0.02355 D17 0.00468 -0.00003 0.00000 -0.00280 -0.00280 0.00189 D18 -3.13749 0.00004 0.00000 -0.00167 -0.00166 -3.13915 D19 -3.14050 -0.00004 0.00000 -0.00096 -0.00096 -3.14146 D20 0.00051 0.00004 0.00000 0.00017 0.00017 0.00068 D21 -0.03069 0.00001 0.00000 0.01643 0.01643 -0.01426 D22 3.11371 0.00000 0.00000 0.01489 0.01490 3.12860 D23 3.10736 0.00001 0.00000 0.01831 0.01831 3.12567 D24 -0.03143 0.00000 0.00000 0.01677 0.01678 -0.01465 D25 -3.14154 0.00001 0.00000 0.00008 0.00008 -3.14146 D26 0.00155 -0.00001 0.00000 -0.00087 -0.00087 0.00068 D27 0.00380 0.00001 0.00000 -0.00191 -0.00191 0.00189 D28 -3.13630 -0.00001 0.00000 -0.00286 -0.00286 -3.13915 D29 0.00270 -0.00001 0.00000 -0.00166 -0.00166 0.00104 D30 -3.13858 -0.00001 0.00000 -0.00182 -0.00182 -3.14040 D31 3.14135 0.00000 0.00000 -0.00005 -0.00005 3.14130 D32 0.00006 0.00000 0.00000 -0.00021 -0.00021 -0.00015 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.057410 0.001800 NO RMS Displacement 0.016387 0.001200 NO Predicted change in Energy=-2.417034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8|AT3815|03-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-6.2863601971,-0.7163269654,0.0275197251|C,-4.94 15418681,-0.6827592543,-0.0369276302|C,-4.1887824204,0.5836965363,-0.0 570199621|C,-4.9796075966,1.8434921229,-0.042671857|C,-6.4448551077,1. 7164706949,0.0465023866|C,-7.0598731163,0.5187346693,0.0779764952|H,-2 .2618372166,-0.3390412915,-0.0945791105|H,-6.8398751062,-1.653659988,0 .0445668553|H,-4.3503894298,-1.5977707305,-0.0746047411|C,-2.84553923, 0.5689377436,-0.0829891288|C,-4.4114806489,3.0590633354,-0.1110339767| H,-7.0099612389,2.6478507885,0.0832512847|H,-8.1429366915,0.4278239095 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:16:15 2017.