Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7112. 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 20-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74064 1.44216 0.21851 C 1.88941 0.75517 0.00102 C -0.57985 0.7698 -0.00019 C -0.57985 -0.71765 0.00008 C 0.74064 -1.39001 -0.21869 C 1.88941 -0.70302 -0.0012 C -1.69241 1.49652 -0.19856 C -1.77225 -1.49652 0.21262 H 0.72493 2.53208 0.22019 H 2.85294 1.25488 -0.08353 H 2.85294 -1.20273 0.0833 H 0.72493 -2.47993 -0.22027 H -2.74673 -1.0646 0.38623 H -1.78406 -2.57595 0.2149 H -1.70422 2.57595 -0.20087 H -2.66688 1.0646 -0.3722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3561 estimate D2E/DX2 ! ! R2 R(1,3) 1.4979 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(2,6) 1.4582 estimate D2E/DX2 ! ! R5 R(2,10) 1.0887 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,7) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4979 estimate D2E/DX2 ! ! R9 R(4,8) 1.44 estimate D2E/DX2 ! ! R10 R(5,6) 1.3561 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,11) 1.0887 estimate D2E/DX2 ! ! R13 R(7,15) 1.0795 estimate D2E/DX2 ! ! R14 R(7,16) 1.08 estimate D2E/DX2 ! ! R15 R(8,13) 1.08 estimate D2E/DX2 ! ! R16 R(8,14) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7354 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.2659 estimate D2E/DX2 ! ! A3 A(3,1,9) 115.8711 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.4543 estimate D2E/DX2 ! ! A5 A(1,2,10) 121.9824 estimate D2E/DX2 ! ! A6 A(6,2,10) 117.3152 estimate D2E/DX2 ! ! A7 A(1,3,4) 116.6699 estimate D2E/DX2 ! ! A8 A(1,3,7) 120.5812 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.7452 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.6699 estimate D2E/DX2 ! ! A11 A(3,4,8) 122.7452 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.5814 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.7349 estimate D2E/DX2 ! ! A14 A(4,5,12) 115.8702 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.2648 estimate D2E/DX2 ! ! A16 A(2,6,5) 120.4541 estimate D2E/DX2 ! ! A17 A(2,6,11) 117.3152 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.9823 estimate D2E/DX2 ! ! A19 A(3,7,15) 123.3821 estimate D2E/DX2 ! ! A20 A(3,7,16) 123.6819 estimate D2E/DX2 ! ! A21 A(15,7,16) 112.936 estimate D2E/DX2 ! ! A22 A(4,8,13) 123.6825 estimate D2E/DX2 ! ! A23 A(4,8,14) 123.3821 estimate D2E/DX2 ! ! A24 A(13,8,14) 112.9355 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -20.6372 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 165.2405 estimate D2E/DX2 ! ! D3 D(9,1,2,6) -179.8222 estimate D2E/DX2 ! ! D4 D(9,1,2,10) 6.0556 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 19.9874 estimate D2E/DX2 ! ! D6 D(2,1,3,7) -159.3345 estimate D2E/DX2 ! ! D7 D(9,1,3,4) -179.7419 estimate D2E/DX2 ! ! D8 D(9,1,3,7) 0.9362 estimate D2E/DX2 ! ! D9 D(1,2,6,5) 21.34 estimate D2E/DX2 ! ! D10 D(1,2,6,11) -164.2729 estimate D2E/DX2 ! ! D11 D(10,2,6,5) -164.2703 estimate D2E/DX2 ! ! D12 D(10,2,6,11) 10.1168 estimate D2E/DX2 ! ! D13 D(1,3,4,5) -18.8209 estimate D2E/DX2 ! ! D14 D(1,3,4,8) 160.4907 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 160.4851 estimate D2E/DX2 ! ! D16 D(7,3,4,8) -20.2034 estimate D2E/DX2 ! ! D17 D(1,3,7,15) -0.72 estimate D2E/DX2 ! ! D18 D(1,3,7,16) 179.2746 estimate D2E/DX2 ! ! D19 D(4,3,7,15) -179.9996 estimate D2E/DX2 ! ! D20 D(4,3,7,16) -0.005 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 19.9897 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.7473 estimate D2E/DX2 ! ! D23 D(8,4,5,6) -159.3377 estimate D2E/DX2 ! ! D24 D(8,4,5,12) 0.9253 estimate D2E/DX2 ! ! D25 D(3,4,8,13) -0.0063 estimate D2E/DX2 ! ! D26 D(3,4,8,14) 179.9984 estimate D2E/DX2 ! ! D27 D(5,4,8,13) 179.2791 estimate D2E/DX2 ! ! D28 D(5,4,8,14) -0.7161 estimate D2E/DX2 ! ! D29 D(4,5,6,2) -20.6395 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 165.2408 estimate D2E/DX2 ! ! D31 D(12,5,6,2) -179.8164 estimate D2E/DX2 ! ! D32 D(12,5,6,11) 6.064 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 0.740644 1.442160 0.218510 2 6 0 1.889411 0.755166 0.001019 3 6 0 -0.579854 0.769802 -0.000191 4 6 0 -0.579854 -0.717654 0.000077 5 6 0 0.740637 -1.390012 -0.218687 6 6 0 1.889411 -0.703019 -0.001204 7 6 0 -1.692406 1.496521 -0.198560 8 6 0 -1.772246 -1.496517 0.212620 9 1 0 0.724933 2.532077 0.220188 10 1 0 2.852936 1.254878 -0.083531 11 1 0 2.852940 -1.202732 0.083297 12 1 0 0.724926 -2.479931 -0.220271 13 1 0 -2.746729 -1.064603 0.386229 14 1 0 -1.784065 -2.575949 0.214895 15 1 0 -1.704216 2.575951 -0.200866 16 1 0 -2.666880 1.064599 -0.372196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356070 0.000000 3 C 1.497869 2.469309 0.000000 4 C 2.540911 2.875147 1.487456 0.000000 5 C 2.865718 2.443305 2.540912 1.497872 0.000000 6 C 2.443303 1.458187 2.875147 2.469309 1.356075 7 C 2.469136 3.663175 1.343593 2.485921 3.775206 8 C 3.866584 4.303787 2.569686 1.440000 2.551853 9 H 1.090032 2.135757 2.203782 3.508800 3.946599 10 H 2.141980 1.088689 3.467895 3.960041 3.387554 11 H 3.387555 2.183694 3.960042 3.467896 2.141983 12 H 3.946590 3.445409 3.508796 2.203775 1.090033 13 H 4.298112 4.995372 2.865259 2.228191 3.554369 14 H 4.745458 4.963516 3.562364 2.224754 2.822864 15 H 2.727398 4.033630 2.136969 3.486030 4.659023 16 H 3.478894 4.582011 2.140320 2.769601 4.202363 6 7 8 9 10 6 C 0.000000 7 C 4.207890 0.000000 8 C 3.752744 3.022205 0.000000 9 H 3.445413 2.662941 4.739782 0.000000 10 H 2.183695 4.553214 5.389823 2.500376 0.000000 11 H 1.088688 5.293919 4.636311 4.300692 2.463266 12 H 2.135751 4.653615 2.718523 5.031325 4.300689 13 H 4.666331 2.830712 1.079957 5.001612 6.079221 14 H 4.129042 4.094431 1.079500 5.690961 6.022132 15 H 4.868847 1.079497 4.093970 2.465762 4.746224 16 H 4.901214 1.079956 2.775193 3.742834 5.530633 11 12 13 14 15 11 H 0.000000 12 H 2.500367 0.000000 13 H 5.609558 3.797813 0.000000 14 H 4.837856 2.548259 1.800069 0.000000 15 H 5.926792 5.609194 3.832120 5.169266 0.000000 16 H 5.984703 4.908271 2.261656 3.791785 1.800072 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780643 1.380193 -0.232857 2 6 0 -1.890367 0.632886 -0.011561 3 6 0 0.574293 0.784138 -0.003773 4 6 0 0.656552 -0.700968 0.010998 5 6 0 -0.625447 -1.443152 0.232952 6 6 0 -1.809735 -0.822971 0.005405 7 6 0 1.644297 1.573241 0.190267 8 6 0 1.890882 -1.414736 -0.190410 9 1 0 -0.825225 2.469240 -0.245513 10 1 0 -2.880325 1.079336 0.065307 11 1 0 -2.743872 -1.376047 -0.076663 12 1 0 -0.549491 -2.530462 0.245599 13 1 0 2.840552 -0.931312 -0.365722 14 1 0 1.962383 -2.491830 -0.181739 15 1 0 1.596388 2.651639 0.181691 16 1 0 2.640591 1.197647 0.370915 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1240666 2.2990195 1.3430018 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 185.3565458420 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) = 0.108423794227 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.07457 -0.99719 -0.96589 -0.88903 -0.82760 Alpha occ. eigenvalues -- -0.76080 -0.71518 -0.62300 -0.59196 -0.58915 Alpha occ. eigenvalues -- -0.52637 -0.51691 -0.50572 -0.48548 -0.47623 Alpha occ. eigenvalues -- -0.45185 -0.42628 -0.38946 -0.37984 -0.31258 Alpha virt. eigenvalues -- -0.02703 0.03284 0.03884 0.09043 0.14368 Alpha virt. eigenvalues -- 0.14582 0.15483 0.16733 0.18345 0.19360 Alpha virt. eigenvalues -- 0.20038 0.21025 0.21671 0.22129 0.22174 Alpha virt. eigenvalues -- 0.22448 0.22584 0.22993 0.23092 0.24064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163810 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938592 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137881 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369868 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.355186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850226 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853744 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853676 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849791 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846472 0.000000 0.000000 0.000000 14 H 0.000000 0.849026 0.000000 0.000000 15 H 0.000000 0.000000 0.843483 0.000000 16 H 0.000000 0.000000 0.000000 0.839791 Mulliken charges: 1 1 C -0.163810 2 C -0.139608 3 C 0.061408 4 C 0.056603 5 C -0.165449 6 C -0.137881 7 C -0.369868 8 C -0.355186 9 H 0.149774 10 H 0.146256 11 H 0.146324 12 H 0.150209 13 H 0.153528 14 H 0.150974 15 H 0.156517 16 H 0.160209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014036 2 C 0.006648 3 C 0.061408 4 C 0.056603 5 C -0.015240 6 C 0.008443 7 C -0.053142 8 C -0.050684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3686 Y= 0.0059 Z= 0.0038 Tot= 0.3687 N-N= 1.853565458420D+02 E-N=-3.208122729281D+02 KE=-2.467374118947D+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 -0.005030931 -0.010040647 -0.033834345 2 6 -0.007804914 0.004397357 0.020075414 3 6 0.006437709 -0.003342334 0.013936509 4 6 -0.062086655 -0.052037729 0.000066276 5 6 -0.014551454 0.009376142 0.035130954 6 6 -0.007563465 -0.003759475 -0.020012456 7 6 0.002679646 -0.001172025 0.001224547 8 6 0.077606165 0.049846082 -0.014844949 9 1 -0.000492168 -0.001407777 0.006898777 10 1 -0.000078410 -0.000080367 0.002083354 11 1 -0.000125264 0.000041544 -0.002095936 12 1 -0.000707931 0.001457126 -0.006818302 13 1 0.006708227 0.002066911 -0.000009427 14 1 0.004374739 0.005003224 -0.001005514 15 1 0.000037477 -0.000059851 0.000242453 16 1 0.000597229 -0.000288180 -0.001037355 ------------------------------------------------------------------- Cartesian Forces: Max 0.077606165 RMS 0.020161261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106564601 RMS 0.013540885 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 --- 0.00939 0.01080 0.01426 0.01560 0.01560 Eigenvalues --- 0.01712 0.01792 0.02041 0.02088 0.02171 Eigenvalues --- 0.02341 0.02835 0.02835 0.15022 0.15076 Eigenvalues --- 0.15911 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20908 0.21209 0.23842 0.24997 Eigenvalues --- 0.24999 0.31632 0.32086 0.33111 0.34809 Eigenvalues --- 0.34809 0.34965 0.34965 0.36000 0.36000 Eigenvalues --- 0.36055 0.36055 0.36516 0.39585 0.51351 Eigenvalues --- 0.52736 0.56407 RFO step: Lambda=-3.67060237D-02 EMin= 9.39200677D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05635106 RMS(Int)= 0.00578664 Iteration 2 RMS(Cart)= 0.00924096 RMS(Int)= 0.00081754 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00081753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56260 -0.01144 0.00000 -0.01952 -0.01970 2.54290 R2 2.83056 -0.01643 0.00000 -0.04560 -0.04543 2.78513 R3 2.05986 -0.00139 0.00000 -0.00361 -0.00361 2.05625 R4 2.75557 -0.00050 0.00000 -0.00048 -0.00081 2.75476 R5 2.05732 -0.00027 0.00000 -0.00069 -0.00069 2.05663 R6 2.81088 -0.01148 0.00000 -0.03152 -0.03119 2.77970 R7 2.53902 -0.00363 0.00000 -0.00604 -0.00604 2.53298 R8 2.83057 -0.02524 0.00000 -0.07018 -0.07001 2.76055 R9 2.72121 -0.10656 0.00000 -0.24636 -0.24636 2.47485 R10 2.56261 -0.01115 0.00000 -0.01919 -0.01938 2.54323 R11 2.05986 -0.00144 0.00000 -0.00373 -0.00373 2.05613 R12 2.05732 -0.00029 0.00000 -0.00076 -0.00076 2.05656 R13 2.03995 -0.00006 0.00000 -0.00015 -0.00015 2.03980 R14 2.04082 -0.00026 0.00000 -0.00065 -0.00065 2.04017 R15 2.04082 -0.00523 0.00000 -0.01318 -0.01318 2.02764 R16 2.03996 -0.00505 0.00000 -0.01272 -0.01272 2.02724 A1 2.08978 0.00109 0.00000 0.01784 0.01503 2.10481 A2 2.11649 0.00116 0.00000 0.01505 0.01267 2.12916 A3 2.02233 0.00001 0.00000 0.00755 0.00515 2.02748 A4 2.10232 -0.00137 0.00000 0.00322 0.00183 2.10415 A5 2.12899 0.00087 0.00000 0.00090 0.00095 2.12995 A6 2.04754 0.00077 0.00000 0.00053 0.00062 2.04816 A7 2.03627 -0.00118 0.00000 -0.00136 -0.00153 2.03474 A8 2.10454 0.00025 0.00000 -0.00062 -0.00066 2.10388 A9 2.14231 0.00091 0.00000 0.00171 0.00164 2.14395 A10 2.03627 0.00579 0.00000 0.02317 0.02311 2.05938 A11 2.14231 -0.00183 0.00000 -0.00797 -0.00809 2.13421 A12 2.10454 -0.00398 0.00000 -0.01545 -0.01553 2.08901 A13 2.08977 0.00023 0.00000 0.01367 0.01087 2.10064 A14 2.02232 0.00037 0.00000 0.00862 0.00618 2.02849 A15 2.11647 0.00162 0.00000 0.01798 0.01573 2.13220 A16 2.10232 -0.00125 0.00000 0.00254 0.00098 2.10330 A17 2.04754 0.00081 0.00000 0.00132 0.00142 2.04895 A18 2.12899 0.00074 0.00000 0.00102 0.00109 2.13009 A19 2.15342 0.00018 0.00000 0.00093 0.00091 2.15434 A20 2.15866 -0.00053 0.00000 -0.00268 -0.00269 2.15596 A21 1.97111 0.00034 0.00000 0.00175 0.00173 1.97284 A22 2.15867 -0.00316 0.00000 -0.01607 -0.01610 2.14256 A23 2.15342 -0.00294 0.00000 -0.01492 -0.01495 2.13847 A24 1.97110 0.00610 0.00000 0.03099 0.03096 2.00206 D1 -0.36019 0.00591 0.00000 0.10862 0.10941 -0.25078 D2 2.88399 0.00276 0.00000 0.05369 0.05447 2.93846 D3 -3.13849 -0.00134 0.00000 -0.02266 -0.02280 3.12189 D4 0.10569 -0.00449 0.00000 -0.07759 -0.07774 0.02795 D5 0.34885 -0.00453 0.00000 -0.07582 -0.07599 0.27286 D6 -2.78091 -0.00299 0.00000 -0.05088 -0.05131 -2.83222 D7 -3.13709 0.00256 0.00000 0.04998 0.05020 -3.08689 D8 0.01634 0.00410 0.00000 0.07493 0.07488 0.09122 D9 0.37245 -0.00760 0.00000 -0.13382 -0.13334 0.23912 D10 -2.86710 -0.00411 0.00000 -0.07883 -0.07863 -2.94573 D11 -2.86706 -0.00458 0.00000 -0.08137 -0.08089 -2.94795 D12 0.17657 -0.00108 0.00000 -0.02638 -0.02619 0.15038 D13 -0.32849 0.00295 0.00000 0.05520 0.05468 -0.27380 D14 2.80109 0.00174 0.00000 0.03066 0.02999 2.83108 D15 2.80099 0.00137 0.00000 0.02965 0.02937 2.83036 D16 -0.35262 0.00017 0.00000 0.00511 0.00468 -0.34794 D17 -0.01257 -0.00102 0.00000 -0.01630 -0.01618 -0.02875 D18 3.12893 -0.00178 0.00000 -0.02796 -0.02784 3.10109 D19 -3.14158 0.00063 0.00000 0.01022 0.01011 -3.13148 D20 -0.00009 -0.00013 0.00000 -0.00143 -0.00155 -0.00164 D21 0.34889 -0.00395 0.00000 -0.07459 -0.07518 0.27371 D22 -3.13718 0.00313 0.00000 0.05129 0.05100 -3.08618 D23 -2.78097 -0.00279 0.00000 -0.05067 -0.05120 -2.83216 D24 0.01615 0.00430 0.00000 0.07521 0.07499 0.09114 D25 -0.00011 -0.00040 0.00000 -0.00636 -0.00654 -0.00665 D26 3.14157 0.00040 0.00000 0.00899 0.00881 -3.13281 D27 3.12901 -0.00159 0.00000 -0.03157 -0.03138 3.09763 D28 -0.01250 -0.00078 0.00000 -0.01621 -0.01603 -0.02853 D29 -0.36023 0.00663 0.00000 0.11221 0.11258 -0.24764 D30 2.88400 0.00297 0.00000 0.05458 0.05526 2.93926 D31 -3.13839 -0.00058 0.00000 -0.01866 -0.01928 3.12551 D32 0.10584 -0.00424 0.00000 -0.07630 -0.07661 0.02923 Item Value Threshold Converged? Maximum Force 0.106565 0.000450 NO RMS Force 0.013541 0.000300 NO Maximum Displacement 0.225554 0.001800 NO RMS Displacement 0.064898 0.001200 NO Predicted change in Energy=-2.183716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711336 1.420099 0.178935 2 6 0 1.859194 0.735608 0.021902 3 6 0 -0.590528 0.752469 0.001188 4 6 0 -0.581741 -0.718454 0.003905 5 6 0 0.700044 -1.396813 -0.171760 6 6 0 1.853837 -0.721636 -0.016429 7 6 0 -1.704109 1.472343 -0.194716 8 6 0 -1.667976 -1.424047 0.197216 9 1 0 0.690413 2.506873 0.228849 10 1 0 2.824985 1.233802 -0.037211 11 1 0 2.815458 -1.227687 0.043294 12 1 0 0.666529 -2.483337 -0.218787 13 1 0 -2.627654 -0.976707 0.370993 14 1 0 -1.664707 -2.496759 0.207816 15 1 0 -1.720051 2.551564 -0.207625 16 1 0 -2.675444 1.033419 -0.366240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345647 0.000000 3 C 1.473829 2.449868 0.000000 4 C 2.505213 2.841264 1.470952 0.000000 5 C 2.838681 2.434821 2.512947 1.460822 0.000000 6 C 2.435263 1.457757 2.854508 2.435665 1.345820 7 C 2.444733 3.645111 1.340396 2.469565 3.743332 8 C 3.708184 4.139538 2.436503 1.309633 2.396749 9 H 1.088121 2.132195 2.184164 3.474436 3.924200 10 H 2.132824 1.088322 3.449476 3.926675 3.384319 11 H 3.384745 2.183901 3.939991 3.435379 2.133032 12 H 3.923901 3.441218 3.478364 2.173150 1.088057 13 H 4.114658 4.815152 2.697533 2.094566 3.397741 14 H 4.581286 4.785461 3.428416 2.092071 2.635527 15 H 2.709480 4.020121 2.134518 3.468935 4.631180 16 H 3.452103 4.560953 2.135606 2.754934 4.163865 6 7 8 9 10 6 C 0.000000 7 C 4.183816 0.000000 8 C 3.597526 2.923011 0.000000 9 H 3.440492 2.642612 4.584226 0.000000 10 H 2.183414 4.538106 5.225497 2.499579 0.000000 11 H 1.088287 5.270038 4.490371 4.300835 2.462823 12 H 2.134066 4.611714 2.597127 5.010303 4.302211 13 H 4.505432 2.677836 1.072983 4.813013 5.897817 14 H 3.947341 3.989655 1.072769 5.530222 5.842470 15 H 4.850058 1.079416 3.996510 2.450070 4.735281 16 H 4.870008 1.079614 2.715072 3.722122 5.513904 11 12 13 14 15 11 H 0.000000 12 H 2.502646 0.000000 13 H 5.458740 3.670070 0.000000 14 H 4.659344 2.369985 1.806779 0.000000 15 H 5.909021 5.571903 3.688798 5.065690 0.000000 16 H 5.952338 4.853669 2.141589 3.716623 1.800749 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635284 1.423231 -0.191989 2 6 0 -1.803794 0.776926 -0.025735 3 6 0 0.645281 0.717229 -0.007911 4 6 0 0.590408 -0.752629 0.006511 5 6 0 -0.711743 -1.388391 0.191471 6 6 0 -1.844041 -0.679227 0.029557 7 6 0 1.781156 1.404067 0.178373 8 6 0 1.653719 -1.494120 -0.179764 9 1 0 -0.580395 2.508163 -0.254579 10 1 0 -2.753415 1.305801 0.028634 11 1 0 -2.821131 -1.155545 -0.023213 12 1 0 -0.712217 -2.474812 0.251112 13 1 0 2.626686 -1.079129 -0.359793 14 1 0 1.616827 -2.566253 -0.177868 15 1 0 1.830922 2.482335 0.178697 16 1 0 2.738512 0.936931 0.353929 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2346504 2.4070021 1.3962350 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 187.5949828748 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999061 -0.001471 -0.001793 0.043272 Ang= -4.97 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) = 0.939825045939E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0038 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 -0.001332091 0.002932657 -0.017646254 2 6 0.003343758 0.000620692 0.010839993 3 6 0.003176106 0.011711646 0.005917885 4 6 0.026964409 0.017657362 -0.012062829 5 6 0.010755474 -0.004084249 0.015894903 6 6 0.004506751 -0.001138145 -0.010804194 7 6 -0.002636084 0.002895729 -0.000505400 8 6 -0.036708830 -0.023580376 0.006830419 9 1 0.000592810 0.000652678 0.003841672 10 1 0.000614757 -0.000116822 0.002245574 11 1 0.000689126 0.000205771 -0.002222639 12 1 0.001426847 -0.001196076 -0.004021115 13 1 -0.006786060 -0.001100262 0.001503205 14 1 -0.003989529 -0.005793005 0.000240522 15 1 -0.000233151 0.000133539 0.000452961 16 1 -0.000384294 0.000198859 -0.000504703 ------------------------------------------------------------------- Cartesian Forces: Max 0.036708830 RMS 0.009631200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057068459 RMS 0.007676879 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-02 DEPred=-2.18D-02 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 5.0454D-01 1.3004D+00 Trust test= 6.61D-01 RLast= 4.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00924 0.01071 0.01403 0.01559 0.01561 Eigenvalues --- 0.01639 0.01754 0.01890 0.02027 0.02095 Eigenvalues --- 0.02326 0.02834 0.02836 0.15601 0.15620 Eigenvalues --- 0.15981 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.21541 0.21659 0.23987 0.24967 Eigenvalues --- 0.24989 0.31575 0.32653 0.32932 0.34809 Eigenvalues --- 0.34811 0.34965 0.34965 0.36000 0.36001 Eigenvalues --- 0.36055 0.36055 0.36522 0.51275 0.52515 Eigenvalues --- 0.56209 0.66279 RFO step: Lambda=-1.20495180D-02 EMin= 9.23628648D-03 Quartic linear search produced a step of -0.20719. Iteration 1 RMS(Cart)= 0.04520310 RMS(Int)= 0.00251767 Iteration 2 RMS(Cart)= 0.00238156 RMS(Int)= 0.00176348 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00176347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54290 0.00348 0.00408 -0.00123 0.00240 2.54530 R2 2.78513 0.00331 0.00941 -0.00753 0.00222 2.78735 R3 2.05625 0.00082 0.00075 0.00056 0.00131 2.05756 R4 2.75476 0.00228 0.00017 0.00417 0.00349 2.75826 R5 2.05663 0.00037 0.00014 0.00055 0.00069 2.05732 R6 2.77970 0.01685 0.00646 0.02617 0.03350 2.81320 R7 2.53298 0.00452 0.00125 0.00407 0.00533 2.53831 R8 2.76055 0.01646 0.01451 0.01431 0.02922 2.78977 R9 2.47485 0.05707 0.05104 0.02852 0.07957 2.55441 R10 2.54323 0.00387 0.00402 -0.00022 0.00340 2.54663 R11 2.05613 0.00132 0.00077 0.00157 0.00234 2.05847 R12 2.05656 0.00039 0.00016 0.00057 0.00073 2.05729 R13 2.03980 0.00013 0.00003 0.00022 0.00025 2.04005 R14 2.04017 0.00035 0.00013 0.00049 0.00062 2.04080 R15 2.02764 0.00585 0.00273 0.00762 0.01035 2.03799 R16 2.02724 0.00578 0.00264 0.00760 0.01024 2.03748 A1 2.10481 0.00300 -0.00311 0.02757 0.01797 2.12278 A2 2.12916 -0.00182 -0.00262 0.00801 0.00039 2.12954 A3 2.02748 -0.00035 -0.00107 0.00925 0.00319 2.03068 A4 2.10415 0.00147 -0.00038 0.01039 0.00699 2.11114 A5 2.12995 -0.00041 -0.00020 -0.00230 -0.00198 2.12796 A6 2.04816 -0.00097 -0.00013 -0.00471 -0.00436 2.04380 A7 2.03474 0.00051 0.00032 0.00504 0.00546 2.04021 A8 2.10388 -0.00173 0.00014 -0.00755 -0.00754 2.09634 A9 2.14395 0.00121 -0.00034 0.00149 0.00094 2.14489 A10 2.05938 -0.00714 -0.00479 -0.00820 -0.01301 2.04638 A11 2.13421 0.00310 0.00168 0.00342 0.00489 2.13910 A12 2.08901 0.00401 0.00322 0.00357 0.00663 2.09563 A13 2.10064 0.00283 -0.00225 0.02761 0.01885 2.11949 A14 2.02849 0.00050 -0.00128 0.01291 0.00651 2.03500 A15 2.13220 -0.00250 -0.00326 0.00474 -0.00368 2.12852 A16 2.10330 0.00067 -0.00020 0.00903 0.00590 2.10920 A17 2.04895 -0.00071 -0.00029 -0.00451 -0.00436 2.04460 A18 2.13009 0.00011 -0.00023 -0.00131 -0.00103 2.12905 A19 2.15434 -0.00005 -0.00019 0.00013 -0.00006 2.15427 A20 2.15596 0.00040 0.00056 0.00072 0.00128 2.15724 A21 1.97284 -0.00036 -0.00036 -0.00091 -0.00127 1.97156 A22 2.14256 0.00258 0.00334 0.00513 0.00847 2.15104 A23 2.13847 0.00275 0.00310 0.00631 0.00941 2.14788 A24 2.00206 -0.00532 -0.00641 -0.01154 -0.01795 1.98411 D1 -0.25078 0.00404 -0.02267 0.19570 0.17349 -0.07729 D2 2.93846 0.00180 -0.01129 0.10964 0.09935 3.03782 D3 3.12189 -0.00021 0.00472 -0.04040 -0.03582 3.08607 D4 0.02795 -0.00245 0.01611 -0.12646 -0.10996 -0.08201 D5 0.27286 -0.00176 0.01574 -0.12398 -0.10914 0.16372 D6 -2.83222 -0.00134 0.01063 -0.09360 -0.08402 -2.91624 D7 -3.08689 0.00203 -0.01040 0.09857 0.08842 -2.99847 D8 0.09122 0.00245 -0.01551 0.12895 0.11354 0.20476 D9 0.23912 -0.00541 0.02763 -0.23925 -0.21024 0.02888 D10 -2.94573 -0.00371 0.01629 -0.15709 -0.13957 -3.08530 D11 -2.94795 -0.00327 0.01676 -0.15708 -0.13951 -3.08746 D12 0.15038 -0.00156 0.00543 -0.07492 -0.06884 0.08155 D13 -0.27380 0.00169 -0.01133 0.08822 0.07597 -0.19783 D14 2.83108 0.00097 -0.00621 0.04998 0.04346 2.87454 D15 2.83036 0.00120 -0.00608 0.05687 0.04990 2.88026 D16 -0.34794 0.00047 -0.00097 0.01863 0.01739 -0.33055 D17 -0.02875 -0.00065 0.00335 -0.02608 -0.02261 -0.05136 D18 3.10109 -0.00060 0.00577 -0.03378 -0.02790 3.07319 D19 -3.13148 -0.00018 -0.00209 0.00621 0.00400 -3.12748 D20 -0.00164 -0.00013 0.00032 -0.00150 -0.00129 -0.00293 D21 0.27371 -0.00229 0.01558 -0.12804 -0.11294 0.16076 D22 -3.08618 0.00145 -0.01057 0.09520 0.08578 -3.00040 D23 -2.83216 -0.00158 0.01061 -0.09083 -0.08125 -2.91342 D24 0.09114 0.00217 -0.01554 0.13241 0.11747 0.20860 D25 -0.00665 0.00027 0.00136 -0.00436 -0.00308 -0.00973 D26 -3.13281 0.00003 -0.00183 0.00378 0.00188 -3.13093 D27 3.09763 -0.00069 0.00650 -0.04347 -0.03689 3.06074 D28 -0.02853 -0.00094 0.00332 -0.03533 -0.03193 -0.06046 D29 -0.24764 0.00344 -0.02333 0.19646 0.17406 -0.07359 D30 2.93926 0.00167 -0.01145 0.11046 0.09999 3.03925 D31 3.12551 -0.00097 0.00400 -0.04163 -0.03688 3.08864 D32 0.02923 -0.00274 0.01587 -0.12763 -0.11095 -0.08172 Item Value Threshold Converged? Maximum Force 0.057068 0.000450 NO RMS Force 0.007677 0.000300 NO Maximum Displacement 0.157975 0.001800 NO RMS Displacement 0.044993 0.001200 NO Predicted change in Energy=-7.325669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718935 1.431536 0.113596 2 6 0 1.874245 0.742016 0.050350 3 6 0 -0.589374 0.761563 -0.009257 4 6 0 -0.588094 -0.726998 0.009639 5 6 0 0.718669 -1.403369 -0.109959 6 6 0 1.875112 -0.714319 -0.047305 7 6 0 -1.702833 1.487680 -0.202093 8 6 0 -1.710876 -1.453009 0.208287 9 1 0 0.698273 2.513047 0.237765 10 1 0 2.842332 1.240029 0.044953 11 1 0 2.843312 -1.212057 -0.040303 12 1 0 0.698297 -2.485631 -0.231866 13 1 0 -2.679817 -1.009756 0.374887 14 1 0 -1.717711 -2.530890 0.233046 15 1 0 -1.711734 2.566829 -0.229994 16 1 0 -2.679147 1.054065 -0.360418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346915 0.000000 3 C 1.475001 2.464418 0.000000 4 C 2.525549 2.867538 1.488681 0.000000 5 C 2.843706 2.442075 2.531412 1.476283 0.000000 6 C 2.442811 1.459606 2.872867 2.463896 1.347618 7 C 2.442902 3.662681 1.343214 2.488427 3.772310 8 C 3.772738 4.206682 2.491871 1.351738 2.450803 9 H 1.088811 2.134147 2.187864 3.493518 3.931875 10 H 2.133120 1.088686 3.465324 3.954524 3.394332 11 H 3.394886 2.183051 3.959732 3.465880 2.134376 12 H 3.932425 3.446767 3.500274 2.192240 1.089297 13 H 4.192815 4.890144 2.766783 2.142117 3.455389 14 H 4.653207 4.862864 3.488854 2.140087 2.706456 15 H 2.704643 4.033334 2.137149 3.488451 4.656580 16 H 3.451686 4.582520 2.139164 2.771575 4.200817 6 7 8 9 10 6 C 0.000000 7 C 4.204099 0.000000 8 C 3.670191 2.969197 0.000000 9 H 3.447043 2.647671 4.640525 0.000000 10 H 2.182545 4.558605 5.292526 2.500948 0.000000 11 H 1.088671 5.289820 4.567328 4.307542 2.453568 12 H 2.134596 4.642576 2.657848 5.020690 4.307442 13 H 4.583983 2.743099 1.078460 4.882667 5.971978 14 H 4.035704 4.042088 1.078187 5.592701 5.920237 15 H 4.864645 1.079547 4.043661 2.455570 4.751369 16 H 4.895558 1.079944 2.747070 3.727387 5.539462 11 12 13 14 15 11 H 0.000000 12 H 2.501954 0.000000 13 H 5.542406 3.736042 0.000000 14 H 4.755731 2.460750 1.805440 0.000000 15 H 5.921521 5.597822 3.754335 5.118709 0.000000 16 H 5.977904 4.894190 2.190897 3.758784 1.800377 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682055 1.414576 -0.143129 2 6 0 -1.839076 0.729434 -0.065268 3 6 0 0.624559 0.744282 -0.004943 4 6 0 0.619644 -0.744326 0.008927 5 6 0 -0.688820 -1.414713 0.142766 6 6 0 -1.843547 -0.724393 0.064415 7 6 0 1.739710 1.471752 0.172391 8 6 0 1.740729 -1.477269 -0.173165 9 1 0 -0.658695 2.493038 -0.291061 10 1 0 -2.805943 1.229803 -0.071290 11 1 0 -2.812960 -1.219804 0.067913 12 1 0 -0.671148 -2.494077 0.288472 13 1 0 2.710821 -1.040153 -0.349022 14 1 0 1.744936 -2.555446 -0.174191 15 1 0 1.751241 2.551229 0.176538 16 1 0 2.714894 1.039348 0.340681 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1814039 2.3597843 1.3679679 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 186.5738773568 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.000707 0.000761 -0.014435 Ang= 1.66 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) = 0.881133863131E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.000824165 -0.001894454 0.000350717 2 6 0.000129405 0.000018353 -0.000165888 3 6 0.000893793 -0.001180101 -0.002415516 4 6 -0.007092339 -0.005390248 0.004197342 5 6 -0.001592050 0.003092780 -0.000627617 6 6 -0.000777566 -0.000318477 0.000220648 7 6 -0.000110609 -0.001019497 0.000072805 8 6 0.009671038 0.006700874 -0.001634001 9 1 0.000402082 0.000341279 -0.001150290 10 1 0.000160100 -0.000043808 0.002276577 11 1 0.000058102 0.000061652 -0.002269050 12 1 0.000008054 0.000142468 0.001212597 13 1 -0.000498021 -0.000314183 -0.000737145 14 1 -0.000408650 -0.000161828 -0.000175908 15 1 0.000009109 -0.000063672 0.000311874 16 1 -0.000028283 0.000028862 0.000532857 ------------------------------------------------------------------- Cartesian Forces: Max 0.009671038 RMS 0.002414372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010997526 RMS 0.001501595 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= -5.87D-03 DEPred=-7.33D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 8.4853D-01 1.6426D+00 Trust test= 8.01D-01 RLast= 5.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.01065 0.01344 0.01544 0.01560 Eigenvalues --- 0.01659 0.01784 0.01788 0.01984 0.02249 Eigenvalues --- 0.02321 0.02834 0.02848 0.15992 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.21987 0.22124 0.24201 0.24924 Eigenvalues --- 0.24964 0.31553 0.32681 0.32926 0.34809 Eigenvalues --- 0.34810 0.34964 0.34965 0.35972 0.36000 Eigenvalues --- 0.36041 0.36055 0.36544 0.51273 0.52628 Eigenvalues --- 0.56277 0.75729 RFO step: Lambda=-1.04448784D-03 EMin= 9.05853092D-03 Quartic linear search produced a step of -0.04159. Iteration 1 RMS(Cart)= 0.02660142 RMS(Int)= 0.00058001 Iteration 2 RMS(Cart)= 0.00075353 RMS(Int)= 0.00019553 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54530 -0.00053 -0.00010 -0.00002 -0.00023 2.54507 R2 2.78735 -0.00059 -0.00009 -0.00094 -0.00098 2.78636 R3 2.05756 0.00020 -0.00005 0.00083 0.00077 2.05833 R4 2.75826 -0.00093 -0.00015 -0.00110 -0.00141 2.75685 R5 2.05732 0.00011 -0.00003 0.00044 0.00041 2.05773 R6 2.81320 -0.00279 -0.00139 -0.00184 -0.00308 2.81012 R7 2.53831 -0.00059 -0.00022 0.00003 -0.00020 2.53811 R8 2.78977 -0.00268 -0.00122 -0.00210 -0.00321 2.78656 R9 2.55441 -0.01100 -0.00331 -0.00937 -0.01268 2.54174 R10 2.54663 -0.00109 -0.00014 -0.00107 -0.00127 2.54536 R11 2.05847 -0.00028 -0.00010 -0.00028 -0.00038 2.05810 R12 2.05729 0.00001 -0.00003 0.00017 0.00014 2.05743 R13 2.04005 -0.00007 -0.00001 -0.00014 -0.00015 2.03990 R14 2.04080 -0.00006 -0.00003 -0.00005 -0.00007 2.04073 R15 2.03799 0.00020 -0.00043 0.00262 0.00218 2.04018 R16 2.03748 0.00016 -0.00043 0.00247 0.00205 2.03952 A1 2.12278 0.00040 -0.00075 0.00320 0.00250 2.12527 A2 2.12954 -0.00060 -0.00002 -0.00424 -0.00394 2.12560 A3 2.03068 0.00019 -0.00013 0.00143 0.00161 2.03228 A4 2.11114 -0.00093 -0.00029 -0.00265 -0.00330 2.10784 A5 2.12796 0.00043 0.00008 0.00135 0.00165 2.12961 A6 2.04380 0.00051 0.00018 0.00129 0.00169 2.04549 A7 2.04021 0.00002 -0.00023 -0.00095 -0.00133 2.03888 A8 2.09634 0.00113 0.00031 0.00505 0.00506 2.10141 A9 2.14489 -0.00111 -0.00004 -0.00185 -0.00219 2.14270 A10 2.04638 -0.00028 0.00054 -0.00585 -0.00575 2.04063 A11 2.13910 -0.00035 -0.00020 0.00267 0.00178 2.14088 A12 2.09563 0.00068 -0.00028 0.00699 0.00603 2.10167 A13 2.11949 0.00117 -0.00078 0.00546 0.00485 2.12434 A14 2.03500 -0.00060 -0.00027 -0.00157 -0.00157 2.03343 A15 2.12852 -0.00057 0.00015 -0.00357 -0.00315 2.12537 A16 2.10920 -0.00044 -0.00025 -0.00145 -0.00199 2.10720 A17 2.04460 0.00030 0.00018 0.00082 0.00118 2.04578 A18 2.12905 0.00015 0.00004 0.00074 0.00096 2.13001 A19 2.15427 -0.00007 0.00000 -0.00038 -0.00044 2.15383 A20 2.15724 0.00004 -0.00005 0.00062 0.00050 2.15774 A21 1.97156 0.00004 0.00005 0.00005 0.00004 1.97160 A22 2.15104 0.00034 -0.00035 0.00430 0.00356 2.15459 A23 2.14788 0.00022 -0.00039 0.00373 0.00296 2.15084 A24 1.98411 -0.00054 0.00075 -0.00717 -0.00681 1.97730 D1 -0.07729 0.00063 -0.00722 0.04943 0.04224 -0.03505 D2 3.03782 0.00074 -0.00413 0.04863 0.04452 3.08234 D3 3.08607 0.00078 0.00149 0.02760 0.02909 3.11517 D4 -0.08201 0.00089 0.00457 0.02679 0.03138 -0.05063 D5 0.16372 0.00025 0.00454 0.00377 0.00832 0.17204 D6 -2.91624 -0.00038 0.00349 -0.03582 -0.03240 -2.94864 D7 -2.99847 0.00010 -0.00368 0.02436 0.02073 -2.97774 D8 0.20476 -0.00053 -0.00472 -0.01523 -0.01999 0.18477 D9 0.02888 -0.00105 0.00874 -0.07425 -0.06546 -0.03658 D10 -3.08530 -0.00121 0.00580 -0.07820 -0.07237 3.12552 D11 -3.08746 -0.00115 0.00580 -0.07348 -0.06765 3.12808 D12 0.08155 -0.00131 0.00286 -0.07743 -0.07455 0.00700 D13 -0.19783 -0.00062 -0.00316 -0.03303 -0.03608 -0.23392 D14 2.87454 0.00023 -0.00181 0.03069 0.02879 2.90333 D15 2.88026 0.00011 -0.00208 0.00802 0.00596 2.88622 D16 -0.33055 0.00096 -0.00072 0.07174 0.07084 -0.25971 D17 -0.05136 0.00010 0.00094 0.01098 0.01195 -0.03941 D18 3.07319 0.00081 0.00116 0.03450 0.03569 3.10888 D19 -3.12748 -0.00062 -0.00017 -0.03113 -0.03132 3.12438 D20 -0.00293 0.00009 0.00005 -0.00761 -0.00758 -0.01052 D21 0.16076 0.00035 0.00470 0.01062 0.01528 0.17604 D22 -3.00040 0.00015 -0.00357 0.02899 0.02539 -2.97502 D23 -2.91342 -0.00044 0.00338 -0.05127 -0.04789 -2.96131 D24 0.20860 -0.00064 -0.00489 -0.03290 -0.03779 0.17082 D25 -0.00973 0.00028 0.00013 0.00718 0.00718 -0.00256 D26 -3.13093 -0.00063 -0.00008 -0.04753 -0.04773 3.10452 D27 3.06074 0.00111 0.00153 0.07215 0.07380 3.13454 D28 -0.06046 0.00021 0.00133 0.01743 0.01889 -0.04156 D29 -0.07359 0.00050 -0.00724 0.04181 0.03459 -0.03899 D30 3.03925 0.00067 -0.00416 0.04596 0.04184 3.08109 D31 3.08864 0.00072 0.00153 0.02242 0.02393 3.11257 D32 -0.08172 0.00088 0.00461 0.02657 0.03117 -0.05054 Item Value Threshold Converged? Maximum Force 0.010998 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.111270 0.001800 NO RMS Displacement 0.026520 0.001200 NO Predicted change in Energy=-5.704014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722093 1.430542 0.098394 2 6 0 1.878566 0.741359 0.060246 3 6 0 -0.585605 0.759823 -0.020577 4 6 0 -0.585758 -0.725911 0.042050 5 6 0 0.719226 -1.399782 -0.089543 6 6 0 1.877323 -0.712691 -0.058131 7 6 0 -1.704865 1.479903 -0.201373 8 6 0 -1.709142 -1.445065 0.215042 9 1 0 0.703137 2.513779 0.210821 10 1 0 2.847468 1.237192 0.093225 11 1 0 2.845121 -1.209729 -0.099184 12 1 0 0.697749 -2.482611 -0.204229 13 1 0 -2.688091 -1.002846 0.323072 14 1 0 -1.724456 -2.524139 0.228703 15 1 0 -1.718793 2.558813 -0.233074 16 1 0 -2.684385 1.042099 -0.324112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 1.474480 2.465565 0.000000 4 C 2.522684 2.868118 1.487053 0.000000 5 C 2.836558 2.439464 2.524130 1.474585 0.000000 6 C 2.439775 1.458861 2.869795 2.465153 1.346948 7 C 2.445899 3.668088 1.343110 2.485411 3.765807 8 C 3.767443 4.204290 2.485836 1.345028 2.447814 9 H 1.089221 2.132084 2.188781 3.490748 3.925103 10 H 2.134158 1.088903 3.467971 3.955177 3.393589 11 H 3.393717 2.183207 3.956665 3.467702 2.134395 12 H 3.924913 3.443582 3.492006 2.189529 1.089098 13 H 4.195380 4.895476 2.765058 2.139036 3.455086 14 H 4.652106 4.865554 3.484757 2.136609 2.708698 15 H 2.709390 4.041060 2.136735 3.485523 4.651345 16 H 3.454489 4.588976 2.139321 2.768424 4.195518 6 7 8 9 10 6 C 0.000000 7 C 4.202387 0.000000 8 C 3.670658 2.954463 0.000000 9 H 3.444004 2.652787 4.635898 0.000000 10 H 2.183147 4.568307 5.288859 2.498331 0.000000 11 H 1.088744 5.286486 4.571152 4.306822 2.454476 12 H 2.131985 4.634013 2.654320 5.013603 4.306589 13 H 4.590481 2.721363 1.079616 4.886684 5.976037 14 H 4.041835 4.027120 1.079270 5.592330 5.921863 15 H 4.864709 1.079466 4.028888 2.462685 4.764860 16 H 4.894816 1.079906 2.725394 3.731930 5.551003 11 12 13 14 15 11 H 0.000000 12 H 2.498493 0.000000 13 H 5.553155 3.732515 0.000000 14 H 4.766153 2.460941 1.803284 0.000000 15 H 5.920232 5.590748 3.732861 5.103888 0.000000 16 H 5.974677 4.886388 2.144915 3.734317 1.800300 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686690 1.411755 -0.131043 2 6 0 -1.843445 0.724137 -0.076657 3 6 0 0.620619 0.743945 0.007030 4 6 0 0.620358 -0.742912 -0.017136 5 6 0 -0.685030 -1.412760 0.130063 6 6 0 -1.842852 -0.726363 0.079301 7 6 0 1.739875 1.468124 0.170664 8 6 0 1.743734 -1.466639 -0.169928 9 1 0 -0.667217 2.491715 -0.271433 10 1 0 -2.812135 1.219243 -0.123779 11 1 0 -2.810872 -1.221882 0.131877 12 1 0 -0.664073 -2.492266 0.272756 13 1 0 2.722978 -1.027658 -0.288025 14 1 0 1.758704 -2.545710 -0.155645 15 1 0 1.754123 2.547490 0.174460 16 1 0 2.719080 1.033348 0.306029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2019376 2.3563404 1.3696972 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 186.6802951934 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000168 -0.000056 -0.001027 Ang= -0.12 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) = 0.875393776205E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510083 -0.000744576 0.000457692 2 6 0.000261152 0.000374219 -0.001029140 3 6 0.000384798 0.000404592 0.001343735 4 6 -0.001814485 -0.001813846 -0.001762852 5 6 -0.000525647 0.001114377 0.000407262 6 6 0.000033673 -0.000362834 0.000920043 7 6 0.000022901 -0.000209554 0.001045293 8 6 0.002163251 0.001489930 -0.003037109 9 1 0.000090338 0.000196323 -0.000851203 10 1 -0.000106228 -0.000058046 0.001404151 11 1 -0.000072590 0.000034549 -0.001418186 12 1 0.000000800 -0.000207245 0.000878131 13 1 -0.000014428 -0.000260105 0.001038433 14 1 -0.000078021 0.000028697 0.001297752 15 1 0.000127138 -0.000011928 -0.000563467 16 1 0.000037432 0.000025446 -0.000130533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037109 RMS 0.000944306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492610 RMS 0.000486705 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.74D-04 DEPred=-5.70D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.4270D+00 7.0047D-01 Trust test= 1.01D+00 RLast= 2.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00832 0.00995 0.01129 0.01505 0.01582 Eigenvalues --- 0.01733 0.01784 0.01895 0.02156 0.02318 Eigenvalues --- 0.02459 0.02833 0.03295 0.15907 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16014 0.21866 0.22001 0.24173 0.24995 Eigenvalues --- 0.25096 0.31541 0.32671 0.32956 0.34803 Eigenvalues --- 0.34815 0.34965 0.34967 0.35934 0.36000 Eigenvalues --- 0.36037 0.36055 0.36557 0.51246 0.52606 Eigenvalues --- 0.56282 0.70702 RFO step: Lambda=-5.87560529D-04 EMin= 8.31755005D-03 Quartic linear search produced a step of 0.07046. Iteration 1 RMS(Cart)= 0.02193302 RMS(Int)= 0.00058510 Iteration 2 RMS(Cart)= 0.00056096 RMS(Int)= 0.00025819 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 -0.00009 -0.00002 -0.00032 -0.00035 2.54473 R2 2.78636 -0.00043 -0.00007 -0.00150 -0.00154 2.78483 R3 2.05833 0.00011 0.00005 0.00074 0.00080 2.05912 R4 2.75685 0.00004 -0.00010 -0.00085 -0.00099 2.75586 R5 2.05773 -0.00008 0.00003 -0.00002 0.00001 2.05774 R6 2.81012 -0.00010 -0.00022 -0.00039 -0.00056 2.80956 R7 2.53811 -0.00031 -0.00001 -0.00053 -0.00054 2.53757 R8 2.78656 -0.00080 -0.00023 -0.00291 -0.00312 2.78344 R9 2.54174 -0.00249 -0.00089 -0.00988 -0.01077 2.53097 R10 2.54536 -0.00013 -0.00009 -0.00084 -0.00096 2.54440 R11 2.05810 0.00011 -0.00003 0.00024 0.00021 2.05831 R12 2.05743 -0.00003 0.00001 0.00001 0.00002 2.05744 R13 2.03990 0.00000 -0.00001 -0.00006 -0.00007 2.03983 R14 2.04073 -0.00003 -0.00001 -0.00010 -0.00011 2.04062 R15 2.04018 0.00001 0.00015 0.00139 0.00154 2.04172 R16 2.03952 -0.00001 0.00014 0.00125 0.00140 2.04092 A1 2.12527 0.00025 0.00018 0.00332 0.00343 2.12870 A2 2.12560 -0.00019 -0.00028 -0.00352 -0.00376 2.12184 A3 2.03228 -0.00006 0.00011 0.00019 0.00034 2.03262 A4 2.10784 -0.00030 -0.00023 -0.00293 -0.00339 2.10445 A5 2.12961 0.00007 0.00012 0.00117 0.00128 2.13089 A6 2.04549 0.00025 0.00012 0.00224 0.00235 2.04784 A7 2.03888 0.00004 -0.00009 0.00103 0.00087 2.03975 A8 2.10141 -0.00002 0.00036 0.00123 0.00155 2.10295 A9 2.14270 -0.00002 -0.00015 -0.00204 -0.00224 2.14047 A10 2.04063 -0.00018 -0.00041 -0.00270 -0.00322 2.03740 A11 2.14088 0.00027 0.00013 0.00104 0.00112 2.14200 A12 2.10167 -0.00010 0.00043 0.00160 0.00198 2.10365 A13 2.12434 0.00044 0.00034 0.00567 0.00590 2.13024 A14 2.03343 -0.00025 -0.00011 -0.00250 -0.00256 2.03087 A15 2.12537 -0.00019 -0.00022 -0.00315 -0.00332 2.12205 A16 2.10720 -0.00018 -0.00014 -0.00166 -0.00202 2.10518 A17 2.04578 0.00018 0.00008 0.00157 0.00169 2.04746 A18 2.13001 0.00000 0.00007 0.00042 0.00052 2.13054 A19 2.15383 -0.00007 -0.00003 -0.00072 -0.00076 2.15307 A20 2.15774 0.00006 0.00004 0.00068 0.00070 2.15844 A21 1.97160 0.00002 0.00000 0.00009 0.00008 1.97168 A22 2.15459 0.00029 0.00025 0.00479 0.00380 2.15840 A23 2.15084 0.00015 0.00021 0.00360 0.00257 2.15341 A24 1.97730 -0.00039 -0.00048 -0.00572 -0.00744 1.96986 D1 -0.03505 0.00010 0.00298 0.02518 0.02819 -0.00686 D2 3.08234 0.00050 0.00314 0.04917 0.05237 3.13471 D3 3.11517 0.00027 0.00205 0.02565 0.02768 -3.14034 D4 -0.05063 0.00067 0.00221 0.04964 0.05186 0.00123 D5 0.17204 -0.00020 0.00059 -0.01570 -0.01515 0.15689 D6 -2.94864 -0.00006 -0.00228 -0.02737 -0.02972 -2.97836 D7 -2.97774 -0.00037 0.00146 -0.01616 -0.01469 -2.99243 D8 0.18477 -0.00023 -0.00141 -0.02783 -0.02926 0.15551 D9 -0.03658 -0.00015 -0.00461 -0.03425 -0.03878 -0.07536 D10 3.12552 -0.00043 -0.00510 -0.05214 -0.05717 3.06835 D11 3.12808 -0.00053 -0.00477 -0.05711 -0.06183 3.06625 D12 0.00700 -0.00081 -0.00525 -0.07499 -0.08022 -0.07322 D13 -0.23392 0.00037 -0.00254 0.01437 0.01178 -0.22213 D14 2.90333 -0.00020 0.00203 -0.00311 -0.00111 2.90223 D15 2.88622 0.00023 0.00042 0.02639 0.02675 2.91297 D16 -0.25971 -0.00034 0.00499 0.00890 0.01386 -0.24585 D17 -0.03941 0.00042 0.00084 0.01939 0.02024 -0.01917 D18 3.10888 -0.00019 0.00251 0.00879 0.01131 3.12019 D19 3.12438 0.00056 -0.00221 0.00696 0.00475 3.12913 D20 -0.01052 -0.00004 -0.00053 -0.00363 -0.00417 -0.01469 D21 0.17604 -0.00041 0.00108 -0.02378 -0.02272 0.15332 D22 -2.97502 -0.00052 0.00179 -0.02190 -0.02008 -2.99509 D23 -2.96131 0.00015 -0.00337 -0.00671 -0.01013 -2.97144 D24 0.17082 0.00004 -0.00266 -0.00483 -0.00749 0.16333 D25 -0.00256 -0.00057 0.00051 -0.02853 -0.02801 -0.03056 D26 3.10452 0.00139 -0.00336 0.07321 0.06981 -3.10885 D27 3.13454 -0.00117 0.00520 -0.04662 -0.04139 3.09316 D28 -0.04156 0.00079 0.00133 0.05512 0.05644 0.01487 D29 -0.03899 0.00029 0.00244 0.03311 0.03561 -0.00338 D30 3.08109 0.00059 0.00295 0.05189 0.05491 3.13599 D31 3.11257 0.00041 0.00169 0.03112 0.03282 -3.13780 D32 -0.05054 0.00070 0.00220 0.04990 0.05212 0.00158 Item Value Threshold Converged? Maximum Force 0.002493 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.119704 0.001800 NO RMS Displacement 0.021956 0.001200 NO Predicted change in Energy=-3.089872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721734 1.427690 0.089930 2 6 0 1.879211 0.739752 0.071116 3 6 0 -0.585484 0.758815 -0.034488 4 6 0 -0.588420 -0.726780 0.024177 5 6 0 0.718188 -1.397013 -0.090253 6 6 0 1.877148 -0.712068 -0.066579 7 6 0 -1.706493 1.479319 -0.199973 8 6 0 -1.707841 -1.442595 0.192427 9 1 0 0.704396 2.512506 0.190889 10 1 0 2.846487 1.232494 0.156569 11 1 0 2.843292 -1.207691 -0.146000 12 1 0 0.698405 -2.481562 -0.188924 13 1 0 -2.685718 -1.002793 0.325320 14 1 0 -1.718791 -2.520048 0.265855 15 1 0 -1.719259 2.558166 -0.233071 16 1 0 -2.687267 1.042545 -0.315665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346612 0.000000 3 C 1.473667 2.467029 0.000000 4 C 2.522413 2.870910 1.486755 0.000000 5 C 2.830446 2.437166 2.519973 1.472933 0.000000 6 C 2.436809 1.458336 2.868637 2.467282 1.346439 7 C 2.446017 3.671202 1.342823 2.483385 3.763563 8 C 3.761898 4.200512 2.481407 1.339329 2.442868 9 H 1.089642 2.130069 2.188611 3.491724 3.919639 10 H 2.134740 1.088908 3.469769 3.956623 3.391885 11 H 3.391445 2.183833 3.954248 3.469421 2.134248 12 H 3.919255 3.440754 3.488877 2.186457 1.089209 13 H 4.192063 4.892817 2.764726 2.136710 3.451766 14 H 4.644540 4.858996 3.482174 2.133532 2.706823 15 H 2.709383 4.043284 2.136012 3.483654 4.648117 16 H 3.454582 4.592821 2.139405 2.766073 4.195161 6 7 8 9 10 6 C 0.000000 7 C 4.202673 0.000000 8 C 3.667820 2.948146 0.000000 9 H 3.440859 2.651911 4.632679 0.000000 10 H 2.184200 4.573585 5.281978 2.495629 0.000000 11 H 1.088753 5.284267 4.569740 4.304444 2.458874 12 H 2.129675 4.633815 2.648567 5.008494 4.304397 13 H 4.588884 2.719503 1.080430 4.885517 5.969111 14 H 4.038575 4.026424 1.080008 5.586059 5.910607 15 H 4.863774 1.079430 4.023341 2.460879 4.770248 16 H 4.896386 1.079849 2.719072 3.731053 5.557114 11 12 13 14 15 11 H 0.000000 12 H 2.495021 0.000000 13 H 5.552844 3.728740 0.000000 14 H 4.764924 2.459907 1.800152 0.000000 15 H 5.916598 5.589805 3.731793 5.102665 0.000000 16 H 5.973226 4.888576 2.143425 3.737403 1.800269 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683958 1.410812 -0.123216 2 6 0 -1.843070 0.726330 -0.087030 3 6 0 0.621766 0.741896 0.015817 4 6 0 0.621065 -0.744674 -0.007616 5 6 0 -0.687042 -1.408827 0.123875 6 6 0 -1.844371 -0.721818 0.085040 7 6 0 1.744670 1.463392 0.163141 8 6 0 1.738592 -1.466997 -0.159883 9 1 0 -0.664104 2.492884 -0.249880 10 1 0 -2.809239 1.219259 -0.183248 11 1 0 -2.811628 -1.213068 0.177079 12 1 0 -0.669776 -2.490778 0.248211 13 1 0 2.717396 -1.032849 -0.304067 14 1 0 1.746874 -2.545912 -0.207759 15 1 0 1.760068 2.542686 0.170642 16 1 0 2.724501 1.027098 0.288249 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2115066 2.3567155 1.3711539 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 186.7583220429 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 -0.000071 0.001012 Ang= 0.12 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) = 0.874191983389E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 -0.000131780 0.000356440 0.000157980 2 6 0.000242385 0.000311343 -0.000064445 3 6 -0.000043954 0.000720921 0.000461178 4 6 0.003538247 0.002315699 -0.001425976 5 6 0.000351063 -0.000783614 -0.000670761 6 6 0.000451928 -0.000195955 0.000172736 7 6 -0.000076809 0.000390843 0.000119859 8 6 -0.003497611 -0.002538859 0.004555229 9 1 -0.000144521 0.000081704 -0.000179492 10 1 -0.000167804 -0.000027089 -0.000129591 11 1 -0.000067946 -0.000026736 0.000117474 12 1 0.000011040 -0.000407830 0.000073908 13 1 -0.000171902 -0.000196179 -0.001360109 14 1 -0.000300660 -0.000083767 -0.001520695 15 1 0.000001446 0.000070758 -0.000221551 16 1 0.000006877 0.000012321 -0.000085743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555229 RMS 0.001179040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035177 RMS 0.000712534 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.20D-04 DEPred=-3.09D-04 R= 3.89D-01 Trust test= 3.89D-01 RLast= 2.14D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00723 0.01001 0.01131 0.01537 0.01590 Eigenvalues --- 0.01774 0.01783 0.01915 0.02147 0.02318 Eigenvalues --- 0.02830 0.02874 0.03835 0.15880 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16021 0.21994 0.22012 0.24280 0.24995 Eigenvalues --- 0.25159 0.31538 0.32676 0.32952 0.34797 Eigenvalues --- 0.34819 0.34965 0.34971 0.35997 0.36003 Eigenvalues --- 0.36045 0.36058 0.36587 0.51232 0.52633 Eigenvalues --- 0.56297 0.77918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.94384913D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62740 0.37260 Iteration 1 RMS(Cart)= 0.01037547 RMS(Int)= 0.00019950 Iteration 2 RMS(Cart)= 0.00019766 RMS(Int)= 0.00005670 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54473 0.00036 0.00013 0.00011 0.00024 2.54497 R2 2.78483 -0.00007 0.00057 -0.00123 -0.00067 2.78416 R3 2.05912 0.00007 -0.00030 0.00042 0.00012 2.05925 R4 2.75586 0.00067 0.00037 0.00069 0.00107 2.75692 R5 2.05774 -0.00017 0.00000 -0.00038 -0.00038 2.05735 R6 2.80956 0.00124 0.00021 0.00147 0.00167 2.81123 R7 2.53757 0.00033 0.00020 -0.00004 0.00016 2.53773 R8 2.78344 0.00092 0.00116 -0.00063 0.00053 2.78397 R9 2.53097 0.00504 0.00401 0.00054 0.00455 2.53552 R10 2.54440 0.00047 0.00036 0.00002 0.00038 2.54478 R11 2.05831 0.00040 -0.00008 0.00082 0.00074 2.05905 R12 2.05744 -0.00006 -0.00001 -0.00013 -0.00014 2.05731 R13 2.03983 0.00008 0.00003 0.00011 0.00014 2.03996 R14 2.04062 0.00000 0.00004 -0.00007 -0.00003 2.04059 R15 2.04172 -0.00009 -0.00057 0.00011 -0.00046 2.04125 R16 2.04092 -0.00002 -0.00052 0.00019 -0.00033 2.04059 A1 2.12870 -0.00003 -0.00128 0.00142 0.00016 2.12886 A2 2.12184 0.00017 0.00140 -0.00079 0.00060 2.12243 A3 2.03262 -0.00014 -0.00013 -0.00066 -0.00080 2.03182 A4 2.10445 0.00027 0.00126 -0.00071 0.00062 2.10508 A5 2.13089 -0.00018 -0.00048 -0.00017 -0.00063 2.13026 A6 2.04784 -0.00009 -0.00088 0.00087 0.00001 2.04785 A7 2.03975 -0.00003 -0.00032 0.00067 0.00034 2.04009 A8 2.10295 -0.00043 -0.00058 -0.00079 -0.00138 2.10157 A9 2.14047 0.00046 0.00083 0.00009 0.00091 2.14137 A10 2.03740 0.00012 0.00120 0.00001 0.00123 2.03864 A11 2.14200 0.00022 -0.00042 0.00071 0.00029 2.14229 A12 2.10365 -0.00033 -0.00074 -0.00084 -0.00158 2.10207 A13 2.13024 -0.00038 -0.00220 0.00151 -0.00065 2.12959 A14 2.03087 0.00020 0.00095 -0.00077 0.00016 2.03103 A15 2.12205 0.00017 0.00124 -0.00076 0.00045 2.12251 A16 2.10518 0.00007 0.00075 -0.00057 0.00024 2.10542 A17 2.04746 0.00001 -0.00063 0.00086 0.00022 2.04769 A18 2.13054 -0.00008 -0.00020 -0.00026 -0.00047 2.13007 A19 2.15307 0.00002 0.00028 -0.00027 0.00001 2.15307 A20 2.15844 0.00000 -0.00026 0.00027 0.00000 2.15844 A21 1.97168 -0.00003 -0.00003 -0.00003 -0.00007 1.97161 A22 2.15840 0.00016 -0.00142 0.00257 0.00089 2.15929 A23 2.15341 0.00012 -0.00096 0.00181 0.00058 2.15399 A24 1.96986 -0.00016 0.00277 -0.00252 -0.00001 1.96985 D1 -0.00686 -0.00001 -0.01050 0.01055 0.00004 -0.00682 D2 3.13471 -0.00004 -0.01951 0.02205 0.00252 3.13723 D3 -3.14034 0.00009 -0.01031 0.01559 0.00528 -3.13505 D4 0.00123 0.00006 -0.01932 0.02709 0.00776 0.00900 D5 0.15689 -0.00010 0.00564 -0.01373 -0.00807 0.14882 D6 -2.97836 0.00012 0.01108 -0.00740 0.00369 -2.97467 D7 -2.99243 -0.00019 0.00547 -0.01853 -0.01305 -3.00548 D8 0.15551 0.00002 0.01090 -0.01220 -0.00129 0.15422 D9 -0.07536 0.00013 0.01445 -0.00880 0.00562 -0.06974 D10 3.06835 0.00005 0.02130 -0.02028 0.00100 3.06935 D11 3.06625 0.00016 0.02304 -0.01977 0.00325 3.06950 D12 -0.07322 0.00008 0.02989 -0.03125 -0.00137 -0.07459 D13 -0.22213 0.00004 -0.00439 0.01465 0.01029 -0.21184 D14 2.90223 0.00017 0.00041 0.00623 0.00665 2.90887 D15 2.91297 -0.00019 -0.00997 0.00817 -0.00178 2.91120 D16 -0.24585 -0.00005 -0.00516 -0.00026 -0.00542 -0.25128 D17 -0.01917 0.00007 -0.00754 0.00926 0.00172 -0.01745 D18 3.12019 -0.00019 -0.00421 -0.00489 -0.00910 3.11109 D19 3.12913 0.00030 -0.00177 0.01596 0.01419 -3.13986 D20 -0.01469 0.00004 0.00155 0.00182 0.00337 -0.01131 D21 0.15332 0.00006 0.00847 -0.01379 -0.00532 0.14800 D22 -2.99509 -0.00005 0.00748 -0.01780 -0.01033 -3.00542 D23 -2.97144 -0.00008 0.00377 -0.00557 -0.00178 -2.97322 D24 0.16333 -0.00019 0.00279 -0.00958 -0.00680 0.15654 D25 -0.03056 0.00110 0.01044 0.02709 0.03752 0.00696 D26 -3.10885 -0.00139 -0.02601 -0.01178 -0.03780 3.13654 D27 3.09316 0.00124 0.01542 0.01836 0.03378 3.12694 D28 0.01487 -0.00125 -0.02103 -0.02051 -0.04154 -0.02667 D29 -0.00338 -0.00018 -0.01327 0.01055 -0.00274 -0.00612 D30 3.13599 -0.00010 -0.02046 0.02259 0.00211 3.13810 D31 -3.13780 -0.00006 -0.01223 0.01478 0.00254 -3.13526 D32 0.00158 0.00002 -0.01942 0.02681 0.00738 0.00896 Item Value Threshold Converged? Maximum Force 0.005035 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.048205 0.001800 NO RMS Displacement 0.010354 0.001200 NO Predicted change in Energy=-1.169602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722271 1.429085 0.088865 2 6 0 1.879745 0.741005 0.066369 3 6 0 -0.585468 0.759924 -0.023810 4 6 0 -0.587571 -0.726667 0.031953 5 6 0 0.718895 -1.397665 -0.083238 6 6 0 1.877789 -0.712075 -0.063806 7 6 0 -1.706007 1.481108 -0.190208 8 6 0 -1.707926 -1.444917 0.202777 9 1 0 0.705024 2.514887 0.179410 10 1 0 2.846943 1.234505 0.145520 11 1 0 2.843608 -1.207766 -0.145688 12 1 0 0.699039 -2.483306 -0.173922 13 1 0 -2.690341 -1.007979 0.306441 14 1 0 -1.722572 -2.523995 0.240346 15 1 0 -1.716822 2.559677 -0.233775 16 1 0 -2.687021 1.044917 -0.305906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 1.473314 2.466935 0.000000 4 C 2.523132 2.871044 1.487638 0.000000 5 C 2.831987 2.438004 2.521921 1.473214 0.000000 6 C 2.437847 1.458900 2.869846 2.467261 1.346642 7 C 2.444816 3.670314 1.342908 2.484859 3.765492 8 C 3.765464 4.203361 2.484467 1.341738 2.444074 9 H 1.089707 2.130589 2.187822 3.492881 3.921383 10 H 2.134316 1.088705 3.469200 3.956637 3.392526 11 H 3.392355 2.184424 3.955405 3.469294 2.134096 12 H 3.921275 3.442090 3.491566 2.187128 1.089602 13 H 4.199111 4.899210 2.768579 2.139187 3.453490 14 H 4.650489 4.864893 3.485242 2.135894 2.708152 15 H 2.707675 4.041404 2.136155 3.485093 4.649294 16 H 3.453505 4.591983 2.139468 2.767734 4.197148 6 7 8 9 10 6 C 0.000000 7 C 4.203525 0.000000 8 C 3.669533 2.952298 0.000000 9 H 3.442066 2.649224 4.637124 0.000000 10 H 2.184548 4.571967 5.284828 2.495666 0.000000 11 H 1.088679 5.284981 4.571010 4.305506 2.459573 12 H 2.130454 4.636926 2.648326 5.010670 4.305537 13 H 4.592651 2.722337 1.080185 4.894407 5.976298 14 H 4.042049 4.028213 1.079831 5.593502 5.917414 15 H 4.863586 1.079503 4.028328 2.457247 4.767378 16 H 4.897256 1.079831 2.723354 3.728580 5.555582 11 12 13 14 15 11 H 0.000000 12 H 2.495391 0.000000 13 H 5.555981 3.727631 0.000000 14 H 4.767754 2.457127 1.799792 0.000000 15 H 5.915988 5.592105 3.737344 5.105737 0.000000 16 H 5.973953 4.891950 2.142279 3.737070 1.800274 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686640 1.410663 -0.120925 2 6 0 -1.844505 0.723937 -0.082652 3 6 0 0.620631 0.743803 0.009444 4 6 0 0.621989 -0.743711 -0.009754 5 6 0 -0.684948 -1.411004 0.120621 6 6 0 -1.843453 -0.725504 0.083208 7 6 0 1.741396 1.468284 0.159157 8 6 0 1.742122 -1.466518 -0.161774 9 1 0 -0.668722 2.493901 -0.238119 10 1 0 -2.811361 1.215838 -0.174856 11 1 0 -2.809618 -1.218537 0.176307 12 1 0 -0.665761 -2.494097 0.237986 13 1 0 2.724871 -1.032764 -0.275188 14 1 0 1.756225 -2.546201 -0.172790 15 1 0 1.752747 2.547593 0.176206 16 1 0 2.722063 1.034567 0.286503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2064132 2.3567834 1.3696393 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 186.7133736938 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000040 -0.000912 Ang= 0.10 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) = 0.873291378216E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000141253 0.000227237 0.000064425 2 6 0.000051326 -0.000051826 0.000207749 3 6 -0.000127056 -0.000140295 -0.000163326 4 6 0.001193155 0.001110789 0.000466886 5 6 0.000187052 -0.000417403 -0.000021714 6 6 0.000155014 0.000103176 -0.000205147 7 6 -0.000050346 0.000109993 -0.000455232 8 6 -0.001668614 -0.001004885 -0.001135695 9 1 -0.000036991 0.000043079 0.000078181 10 1 -0.000053531 -0.000025086 -0.000250951 11 1 -0.000024496 0.000012603 0.000252582 12 1 0.000021776 -0.000134787 -0.000065463 13 1 0.000189781 0.000025557 0.000470160 14 1 0.000092983 0.000086726 0.000368566 15 1 -0.000042766 0.000040485 0.000149919 16 1 -0.000028541 0.000014636 0.000239060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668614 RMS 0.000440443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597201 RMS 0.000231368 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.01D-05 DEPred=-1.17D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 1.4270D+00 2.4864D-01 Trust test= 7.70D-01 RLast= 8.29D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00748 0.01114 0.01168 0.01564 0.01626 Eigenvalues --- 0.01778 0.01810 0.01931 0.02146 0.02319 Eigenvalues --- 0.02810 0.03181 0.04520 0.15940 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16017 0.21995 0.22074 0.24280 0.24994 Eigenvalues --- 0.25121 0.31544 0.32666 0.33032 0.34778 Eigenvalues --- 0.34811 0.34961 0.34965 0.35981 0.35999 Eigenvalues --- 0.36042 0.36055 0.36570 0.51240 0.52632 Eigenvalues --- 0.56298 0.75533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.12808597D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65207 0.21496 0.13297 Iteration 1 RMS(Cart)= 0.00332769 RMS(Int)= 0.00002815 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00002598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00012 -0.00004 0.00017 0.00013 2.54510 R2 2.78416 0.00019 0.00044 -0.00005 0.00038 2.78454 R3 2.05925 0.00005 -0.00015 0.00017 0.00002 2.05927 R4 2.75692 0.00008 -0.00024 0.00044 0.00020 2.75712 R5 2.05735 -0.00008 0.00013 -0.00029 -0.00016 2.05720 R6 2.81123 0.00014 -0.00051 0.00044 -0.00007 2.81116 R7 2.53773 0.00020 0.00002 0.00020 0.00021 2.53794 R8 2.78397 0.00043 0.00023 0.00047 0.00071 2.78468 R9 2.53552 0.00160 -0.00015 0.00259 0.00244 2.53795 R10 2.54478 0.00018 -0.00001 0.00025 0.00025 2.54503 R11 2.05905 0.00014 -0.00029 0.00052 0.00023 2.05928 R12 2.05731 -0.00005 0.00005 -0.00014 -0.00010 2.05721 R13 2.03996 0.00003 -0.00004 0.00011 0.00007 2.04003 R14 2.04059 -0.00001 0.00003 -0.00004 -0.00001 2.04058 R15 2.04125 -0.00012 -0.00004 -0.00041 -0.00045 2.04080 R16 2.04059 -0.00008 -0.00007 -0.00029 -0.00036 2.04023 A1 2.12886 -0.00006 -0.00051 -0.00002 -0.00052 2.12833 A2 2.12243 0.00007 0.00029 0.00031 0.00060 2.12303 A3 2.03182 0.00000 0.00023 -0.00031 -0.00008 2.03174 A4 2.10508 0.00013 0.00023 0.00037 0.00063 2.10570 A5 2.13026 -0.00005 0.00005 -0.00030 -0.00024 2.13002 A6 2.04785 -0.00008 -0.00032 -0.00008 -0.00039 2.04746 A7 2.04009 -0.00003 -0.00023 0.00008 -0.00013 2.03995 A8 2.10157 -0.00005 0.00027 -0.00048 -0.00021 2.10136 A9 2.14137 0.00009 -0.00002 0.00038 0.00036 2.14174 A10 2.03864 0.00011 0.00000 0.00082 0.00083 2.03947 A11 2.14229 -0.00004 -0.00025 -0.00004 -0.00029 2.14200 A12 2.10207 -0.00007 0.00029 -0.00075 -0.00047 2.10160 A13 2.12959 -0.00020 -0.00056 -0.00052 -0.00107 2.12852 A14 2.03103 0.00013 0.00028 0.00026 0.00053 2.03156 A15 2.12251 0.00007 0.00028 0.00024 0.00052 2.12302 A16 2.10542 0.00005 0.00018 0.00015 0.00035 2.10577 A17 2.04769 -0.00004 -0.00030 0.00005 -0.00025 2.04744 A18 2.13007 -0.00001 0.00009 -0.00020 -0.00010 2.12997 A19 2.15307 0.00003 0.00010 0.00009 0.00019 2.15326 A20 2.15844 -0.00001 -0.00009 0.00001 -0.00009 2.15835 A21 1.97161 -0.00002 0.00001 -0.00007 -0.00005 1.97156 A22 2.15929 -0.00005 -0.00082 0.00009 -0.00060 2.15869 A23 2.15399 -0.00002 -0.00054 0.00001 -0.00041 2.15358 A24 1.96985 0.00007 0.00099 -0.00006 0.00106 1.97091 D1 -0.00682 -0.00003 -0.00376 0.00035 -0.00341 -0.01023 D2 3.13723 -0.00009 -0.00784 0.00078 -0.00707 3.13016 D3 -3.13505 -0.00005 -0.00552 0.00284 -0.00267 -3.13773 D4 0.00900 -0.00010 -0.00960 0.00327 -0.00633 0.00267 D5 0.14882 0.00000 0.00482 -0.00381 0.00101 0.14983 D6 -2.97467 -0.00005 0.00267 -0.00268 0.00000 -2.97467 D7 -3.00548 0.00002 0.00649 -0.00618 0.00032 -3.00516 D8 0.15422 -0.00004 0.00434 -0.00504 -0.00070 0.15352 D9 -0.06974 0.00004 0.00320 0.00194 0.00513 -0.06461 D10 3.06935 0.00011 0.00725 0.00103 0.00828 3.07763 D11 3.06950 0.00010 0.00709 0.00153 0.00862 3.07812 D12 -0.07459 0.00016 0.01114 0.00063 0.01177 -0.06282 D13 -0.21184 0.00000 -0.00515 0.00485 -0.00029 -0.21213 D14 2.90887 0.00004 -0.00216 0.00632 0.00416 2.91303 D15 2.91120 0.00005 -0.00294 0.00368 0.00074 2.91194 D16 -0.25128 0.00009 0.00004 0.00515 0.00520 -0.24608 D17 -0.01745 -0.00010 -0.00329 0.00001 -0.00328 -0.02073 D18 3.11109 0.00023 0.00166 0.00327 0.00493 3.11602 D19 -3.13986 -0.00016 -0.00557 0.00122 -0.00435 3.13898 D20 -0.01131 0.00018 -0.00062 0.00448 0.00386 -0.00745 D21 0.14800 0.00000 0.00487 -0.00289 0.00198 0.14999 D22 -3.00542 0.00001 0.00626 -0.00572 0.00054 -3.00488 D23 -2.97322 -0.00004 0.00197 -0.00434 -0.00236 -2.97558 D24 0.15654 -0.00003 0.00336 -0.00716 -0.00380 0.15273 D25 0.00696 -0.00044 -0.00933 -0.00456 -0.01389 -0.00693 D26 3.13654 0.00030 0.00387 -0.00044 0.00342 3.13996 D27 3.12694 -0.00039 -0.00625 -0.00302 -0.00927 3.11767 D28 -0.02667 0.00035 0.00695 0.00110 0.00804 -0.01862 D29 -0.00612 -0.00002 -0.00378 -0.00054 -0.00433 -0.01044 D30 3.13810 -0.00009 -0.00803 0.00041 -0.00763 3.13047 D31 -3.13526 -0.00003 -0.00525 0.00244 -0.00281 -3.13807 D32 0.00896 -0.00009 -0.00950 0.00338 -0.00611 0.00284 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.017782 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-1.491731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722400 1.429542 0.088299 2 6 0 1.879728 0.741101 0.065188 3 6 0 -0.585373 0.760075 -0.024813 4 6 0 -0.587079 -0.726470 0.031243 5 6 0 0.719361 -1.398400 -0.083584 6 6 0 1.878104 -0.712370 -0.061771 7 6 0 -1.706024 1.481424 -0.190653 8 6 0 -1.709178 -1.445534 0.197264 9 1 0 0.704853 2.515342 0.178941 10 1 0 2.847102 1.235029 0.138131 11 1 0 2.844338 -1.208304 -0.136278 12 1 0 0.699468 -2.484140 -0.174523 13 1 0 -2.690114 -1.007754 0.308618 14 1 0 -1.723012 -2.524318 0.238024 15 1 0 -1.717428 2.560166 -0.230518 16 1 0 -2.687559 1.045349 -0.302240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346809 0.000000 3 C 1.473516 2.466816 0.000000 4 C 2.523168 2.870550 1.487603 0.000000 5 C 2.833163 2.438453 2.522856 1.473588 0.000000 6 C 2.438435 1.459007 2.870223 2.466978 1.346774 7 C 2.444943 3.670306 1.343021 2.485169 3.766608 8 C 3.767030 4.204649 2.485352 1.343028 2.445179 9 H 1.089718 2.131009 2.187958 3.492885 3.922564 10 H 2.134169 1.088622 3.469008 3.956325 3.392844 11 H 3.392829 2.184317 3.955990 3.469129 2.134114 12 H 3.922565 3.442769 3.492587 2.187910 1.089724 13 H 4.199310 4.899103 2.768814 2.139816 3.454120 14 H 4.651394 4.865446 3.485763 2.136670 2.708561 15 H 2.707898 4.041778 2.136396 3.485424 4.650782 16 H 3.453686 4.592133 2.139517 2.768134 4.198431 6 7 8 9 10 6 C 0.000000 7 C 4.204202 0.000000 8 C 3.670589 2.952554 0.000000 9 H 3.442758 2.649135 4.638580 0.000000 10 H 2.184327 4.571626 5.286644 2.496016 0.000000 11 H 1.088628 5.286150 4.571875 4.306077 2.458696 12 H 2.130978 4.638140 2.649246 5.011964 4.306078 13 H 4.592717 2.722812 1.079947 4.894366 5.976613 14 H 4.042408 4.028650 1.079642 5.594300 5.918497 15 H 4.864752 1.079539 4.028486 2.457053 4.767265 16 H 4.898233 1.079826 2.722358 3.728388 5.555392 11 12 13 14 15 11 H 0.000000 12 H 2.495935 0.000000 13 H 5.555926 3.728593 0.000000 14 H 4.767880 2.457685 1.800066 0.000000 15 H 5.917766 5.593706 3.737222 5.106029 0.000000 16 H 5.975649 4.893420 2.142051 3.736945 1.800269 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686632 1.411272 -0.120356 2 6 0 -1.844419 0.724334 -0.081080 3 6 0 0.620651 0.743921 0.009649 4 6 0 0.621419 -0.743549 -0.010238 5 6 0 -0.685511 -1.411655 0.120252 6 6 0 -1.843799 -0.725620 0.081190 7 6 0 1.741691 1.468374 0.158450 8 6 0 1.743130 -1.467154 -0.158169 9 1 0 -0.668338 2.494535 -0.237368 10 1 0 -2.811437 1.216959 -0.166490 11 1 0 -2.810390 -1.218979 0.167258 12 1 0 -0.666367 -2.494875 0.237578 13 1 0 2.724403 -1.032836 -0.279652 14 1 0 1.756283 -2.546618 -0.172675 15 1 0 1.753776 2.547759 0.172074 16 1 0 2.722889 1.034517 0.281093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2052834 2.3563112 1.3690156 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 186.6947274316 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000009 0.000047 Ang= -0.01 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) = 0.873137094692E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077137 0.000016248 -0.000078505 2 6 -0.000017439 -0.000045294 0.000013317 3 6 -0.000083260 -0.000122229 0.000075589 4 6 -0.000016148 0.000105723 -0.000159016 5 6 -0.000012244 -0.000071175 0.000141359 6 6 0.000008629 0.000067048 -0.000033523 7 6 -0.000017956 0.000032231 0.000126228 8 6 -0.000051397 -0.000049267 -0.000069340 9 1 0.000001544 0.000008714 0.000015814 10 1 -0.000014150 -0.000014472 -0.000026757 11 1 -0.000012008 0.000014581 0.000037450 12 1 0.000007455 -0.000011678 -0.000011936 13 1 0.000079030 0.000012249 0.000005632 14 1 0.000046194 0.000053678 0.000012187 15 1 0.000005241 0.000000344 -0.000054250 16 1 -0.000000629 0.000003298 0.000005749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159016 RMS 0.000056906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076971 RMS 0.000032900 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.54D-05 DEPred=-1.49D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.4270D+00 9.7060D-02 Trust test= 1.03D+00 RLast= 3.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00709 0.00985 0.01163 0.01573 0.01652 Eigenvalues --- 0.01776 0.01794 0.02014 0.02140 0.02318 Eigenvalues --- 0.02776 0.03507 0.04443 0.15862 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.16020 0.21949 0.21997 0.24134 0.24995 Eigenvalues --- 0.25087 0.31545 0.32679 0.32972 0.34750 Eigenvalues --- 0.34811 0.34942 0.34965 0.35835 0.35999 Eigenvalues --- 0.36035 0.36055 0.36597 0.51239 0.52635 Eigenvalues --- 0.56301 0.78288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.73149161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05037 -0.05102 0.00089 -0.00024 Iteration 1 RMS(Cart)= 0.00415862 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 -0.00002 0.00001 -0.00004 -0.00004 2.54506 R2 2.78454 0.00005 0.00002 0.00024 0.00026 2.78480 R3 2.05927 0.00001 0.00000 0.00005 0.00005 2.05932 R4 2.75712 -0.00006 0.00001 -0.00021 -0.00020 2.75693 R5 2.05720 -0.00002 -0.00001 -0.00009 -0.00009 2.05710 R6 2.81116 -0.00007 0.00000 -0.00012 -0.00013 2.81103 R7 2.53794 0.00002 0.00001 0.00007 0.00008 2.53802 R8 2.78468 0.00001 0.00003 0.00014 0.00018 2.78486 R9 2.53795 -0.00008 0.00012 0.00014 0.00025 2.53821 R10 2.54503 0.00000 0.00001 0.00002 0.00003 2.54506 R11 2.05928 0.00001 0.00001 0.00008 0.00009 2.05937 R12 2.05721 -0.00002 0.00000 -0.00007 -0.00008 2.05713 R13 2.04003 0.00000 0.00000 0.00002 0.00002 2.04005 R14 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R15 2.04080 -0.00007 -0.00002 -0.00023 -0.00025 2.04056 R16 2.04023 -0.00005 -0.00002 -0.00018 -0.00020 2.04003 A1 2.12833 -0.00001 -0.00003 0.00014 0.00012 2.12845 A2 2.12303 0.00000 0.00003 -0.00006 -0.00003 2.12300 A3 2.03174 0.00000 0.00000 -0.00007 -0.00008 2.03166 A4 2.10570 0.00002 0.00003 0.00019 0.00022 2.10592 A5 2.13002 0.00000 -0.00001 -0.00004 -0.00005 2.12997 A6 2.04746 -0.00002 -0.00002 -0.00015 -0.00017 2.04729 A7 2.03995 -0.00003 -0.00001 0.00018 0.00016 2.04012 A8 2.10136 -0.00002 -0.00001 -0.00025 -0.00026 2.10110 A9 2.14174 0.00005 0.00002 0.00007 0.00009 2.14183 A10 2.03947 0.00005 0.00004 0.00061 0.00065 2.04012 A11 2.14200 0.00001 -0.00001 -0.00015 -0.00017 2.14183 A12 2.10160 -0.00006 -0.00002 -0.00048 -0.00050 2.10110 A13 2.12852 -0.00004 -0.00005 -0.00003 -0.00009 2.12844 A14 2.03156 0.00003 0.00003 0.00008 0.00011 2.03167 A15 2.12302 0.00001 0.00002 -0.00004 -0.00001 2.12301 A16 2.10577 0.00001 0.00002 0.00012 0.00014 2.10591 A17 2.04744 -0.00002 -0.00001 -0.00012 -0.00014 2.04730 A18 2.12997 0.00000 0.00000 0.00000 0.00000 2.12997 A19 2.15326 0.00000 0.00001 0.00001 0.00002 2.15329 A20 2.15835 0.00000 0.00000 0.00001 0.00001 2.15836 A21 1.97156 0.00000 0.00000 -0.00003 -0.00003 1.97153 A22 2.15869 -0.00003 -0.00003 -0.00019 -0.00022 2.15847 A23 2.15358 -0.00003 -0.00002 -0.00020 -0.00022 2.15336 A24 1.97091 0.00006 0.00005 0.00039 0.00044 1.97134 D1 -0.01023 -0.00001 -0.00016 -0.00009 -0.00025 -0.01048 D2 3.13016 0.00001 -0.00034 0.00045 0.00010 3.13027 D3 -3.13773 -0.00004 -0.00013 -0.00138 -0.00152 -3.13924 D4 0.00267 -0.00002 -0.00031 -0.00085 -0.00116 0.00151 D5 0.14983 -0.00005 0.00005 -0.00463 -0.00458 0.14525 D6 -2.97467 -0.00004 -0.00001 -0.00444 -0.00445 -2.97912 D7 -3.00516 -0.00002 0.00002 -0.00340 -0.00338 -3.00854 D8 0.15352 -0.00001 -0.00004 -0.00320 -0.00325 0.15027 D9 -0.06461 0.00003 0.00025 0.00245 0.00269 -0.06192 D10 3.07763 0.00003 0.00040 0.00256 0.00297 3.08060 D11 3.07812 0.00001 0.00042 0.00194 0.00235 3.08048 D12 -0.06282 0.00002 0.00057 0.00205 0.00263 -0.06019 D13 -0.21213 0.00007 -0.00002 0.00688 0.00686 -0.20527 D14 2.91303 0.00004 0.00021 0.00548 0.00569 2.91872 D15 2.91194 0.00006 0.00005 0.00667 0.00672 2.91866 D16 -0.24608 0.00003 0.00027 0.00528 0.00555 -0.24053 D17 -0.02073 0.00004 -0.00016 0.00137 0.00121 -0.01952 D18 3.11602 0.00000 0.00026 0.00064 0.00090 3.11692 D19 3.13898 0.00005 -0.00023 0.00158 0.00135 3.14033 D20 -0.00745 0.00001 0.00019 0.00085 0.00104 -0.00642 D21 0.14999 -0.00005 0.00010 -0.00491 -0.00481 0.14517 D22 -3.00488 -0.00003 0.00003 -0.00385 -0.00382 -3.00870 D23 -2.97558 -0.00002 -0.00012 -0.00356 -0.00368 -2.97926 D24 0.15273 0.00000 -0.00019 -0.00249 -0.00268 0.15005 D25 -0.00693 0.00000 -0.00073 0.00070 -0.00003 -0.00696 D26 3.13996 0.00003 0.00021 0.00061 0.00082 3.14079 D27 3.11767 -0.00003 -0.00050 -0.00073 -0.00123 3.11644 D28 -0.01862 0.00000 0.00045 -0.00082 -0.00038 -0.01900 D29 -0.01044 0.00001 -0.00021 0.00025 0.00004 -0.01040 D30 3.13047 0.00001 -0.00037 0.00012 -0.00025 3.13022 D31 -3.13807 -0.00002 -0.00014 -0.00087 -0.00101 -3.13908 D32 0.00284 -0.00002 -0.00030 -0.00100 -0.00130 0.00155 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.015017 0.001800 NO RMS Displacement 0.004158 0.001200 NO Predicted change in Energy=-1.509126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722705 1.429757 0.085013 2 6 0 1.879946 0.741181 0.062726 3 6 0 -0.585435 0.760119 -0.024539 4 6 0 -0.586959 -0.726412 0.030058 5 6 0 0.719718 -1.398789 -0.080606 6 6 0 1.878397 -0.712601 -0.059390 7 6 0 -1.706564 1.481744 -0.186218 8 6 0 -1.709541 -1.445761 0.192632 9 1 0 0.705323 2.515764 0.173478 10 1 0 2.847359 1.235289 0.133137 11 1 0 2.844741 -1.208719 -0.130579 12 1 0 0.700011 -2.484799 -0.168903 13 1 0 -2.690554 -1.007972 0.301971 14 1 0 -1.723092 -2.524458 0.233028 15 1 0 -1.717877 2.560493 -0.226185 16 1 0 -2.688591 1.045900 -0.294293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 1.473651 2.466998 0.000000 4 C 2.523352 2.870630 1.487534 0.000000 5 C 2.833392 2.438472 2.523381 1.473683 0.000000 6 C 2.438479 1.458903 2.870643 2.467017 1.346789 7 C 2.444916 3.670621 1.343061 2.485205 3.767687 8 C 3.767759 4.205235 2.485293 1.343161 2.445028 9 H 1.089743 2.130998 2.188049 3.493175 3.922817 10 H 2.134079 1.088572 3.469110 3.956443 3.392773 11 H 3.392797 2.184103 3.956472 3.469148 2.134092 12 H 3.922849 3.442796 3.493237 2.188105 1.089772 13 H 4.199991 4.899616 2.768443 2.139702 3.453846 14 H 4.651844 4.865725 3.485549 2.136578 2.707917 15 H 2.707738 4.041992 2.136454 3.485453 4.651771 16 H 3.453716 4.592586 2.139556 2.768240 4.199849 6 7 8 9 10 6 C 0.000000 7 C 4.205138 0.000000 8 C 3.670740 2.951918 0.000000 9 H 3.442772 2.648731 4.639571 0.000000 10 H 2.184086 4.571755 5.287429 2.495910 0.000000 11 H 1.088587 5.287349 4.571885 4.305965 2.458196 12 H 2.131026 4.639544 2.648820 5.012274 4.305971 13 H 4.592727 2.721259 1.079816 4.895427 5.977391 14 H 4.042160 4.028113 1.079538 5.595050 5.919012 15 H 4.865610 1.079549 4.028095 2.456344 4.767249 16 H 4.899478 1.079822 2.721032 3.727996 5.555655 11 12 13 14 15 11 H 0.000000 12 H 2.495940 0.000000 13 H 5.555798 3.728093 0.000000 14 H 4.767439 2.456532 1.800130 0.000000 15 H 5.918917 5.595037 3.736173 5.105647 0.000000 16 H 5.977279 4.895323 2.138674 3.736003 1.800254 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686439 1.411820 -0.117016 2 6 0 -1.844367 0.725110 -0.078617 3 6 0 0.620992 0.743756 0.009318 4 6 0 0.621078 -0.743661 -0.009298 5 6 0 -0.686308 -1.411892 0.116991 6 6 0 -1.844302 -0.725293 0.078638 7 6 0 1.742759 1.467992 0.154014 8 6 0 1.743024 -1.467824 -0.153895 9 1 0 -0.667950 2.495352 -0.231722 10 1 0 -2.811263 1.218311 -0.161413 11 1 0 -2.811165 -1.218603 0.161357 12 1 0 -0.667709 -2.495467 0.231546 13 1 0 2.724516 -1.033763 -0.273336 14 1 0 1.755532 -2.547195 -0.168175 15 1 0 1.755114 2.547381 0.167875 16 1 0 2.724308 1.033936 0.273061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2058256 2.3562690 1.3684961 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 186.6920689253 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000003 0.000166 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) = 0.873111632487E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.000032376 -0.000026050 -0.000023871 2 6 -0.000024543 -0.000011272 0.000045921 3 6 0.000023583 -0.000057353 -0.000015452 4 6 -0.000064349 -0.000032898 0.000010380 5 6 -0.000061137 0.000022303 0.000027659 6 6 -0.000023626 0.000006455 -0.000042041 7 6 0.000012633 0.000025577 0.000102055 8 6 0.000123404 0.000039821 -0.000045366 9 1 0.000002581 -0.000002274 -0.000028313 10 1 0.000015252 0.000011980 -0.000020379 11 1 0.000008293 -0.000008065 0.000018064 12 1 0.000000832 0.000019519 0.000025447 13 1 0.000002101 0.000012098 -0.000027251 14 1 0.000017075 0.000004254 -0.000007220 15 1 0.000004345 -0.000006116 -0.000019660 16 1 -0.000004066 0.000002021 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123404 RMS 0.000034409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158912 RMS 0.000029542 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 3 4 5 6 7 8 DE= -2.55D-06 DEPred=-1.51D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.4270D+00 5.3709D-02 Trust test= 1.69D+00 RLast= 1.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00143 0.01040 0.01164 0.01583 0.01659 Eigenvalues --- 0.01773 0.01802 0.02126 0.02197 0.02326 Eigenvalues --- 0.02820 0.03630 0.04944 0.15968 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16088 0.21997 0.22457 0.24344 0.24993 Eigenvalues --- 0.25255 0.31607 0.32877 0.33691 0.34808 Eigenvalues --- 0.34852 0.34965 0.35214 0.35999 0.36034 Eigenvalues --- 0.36053 0.36521 0.37471 0.51276 0.52637 Eigenvalues --- 0.56317 0.83268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.60229874D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.19081 -2.01430 -0.09925 -0.04780 -0.02946 Iteration 1 RMS(Cart)= 0.02007453 RMS(Int)= 0.00009428 Iteration 2 RMS(Cart)= 0.00015774 RMS(Int)= 0.00002839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 -0.00002 -0.00005 -0.00007 -0.00011 2.54496 R2 2.78480 -0.00004 0.00053 -0.00028 0.00024 2.78504 R3 2.05932 0.00000 0.00014 0.00001 0.00015 2.05946 R4 2.75693 -0.00002 -0.00034 -0.00014 -0.00046 2.75647 R5 2.05710 0.00002 -0.00026 0.00012 -0.00015 2.05696 R6 2.81103 -0.00005 -0.00018 -0.00007 -0.00028 2.81075 R7 2.53802 -0.00001 0.00020 0.00003 0.00023 2.53825 R8 2.78486 -0.00008 0.00047 -0.00034 0.00011 2.78497 R9 2.53821 -0.00016 0.00102 -0.00005 0.00096 2.53917 R10 2.54506 -0.00002 0.00011 -0.00008 0.00005 2.54511 R11 2.05937 -0.00002 0.00031 -0.00009 0.00022 2.05959 R12 2.05713 0.00001 -0.00020 0.00007 -0.00013 2.05700 R13 2.04005 -0.00001 0.00006 -0.00003 0.00004 2.04009 R14 2.04057 0.00000 -0.00002 0.00002 0.00000 2.04057 R15 2.04056 0.00000 -0.00062 0.00002 -0.00060 2.03996 R16 2.04003 0.00000 -0.00048 -0.00001 -0.00048 2.03955 A1 2.12845 0.00001 0.00027 0.00049 0.00069 2.12914 A2 2.12300 -0.00001 -0.00002 -0.00025 -0.00024 2.12277 A3 2.03166 0.00000 -0.00023 -0.00023 -0.00043 2.03123 A4 2.10592 -0.00001 0.00054 0.00000 0.00051 2.10644 A5 2.12997 0.00000 -0.00017 -0.00005 -0.00021 2.12975 A6 2.04729 0.00001 -0.00036 0.00005 -0.00030 2.04699 A7 2.04012 0.00000 0.00039 0.00056 0.00083 2.04095 A8 2.10110 -0.00004 -0.00066 -0.00081 -0.00142 2.09969 A9 2.14183 0.00004 0.00027 0.00028 0.00060 2.14243 A10 2.04012 0.00001 0.00157 0.00064 0.00210 2.04222 A11 2.14183 0.00004 -0.00036 0.00024 -0.00006 2.14176 A12 2.10110 -0.00005 -0.00124 -0.00083 -0.00202 2.09908 A13 2.12844 0.00001 -0.00025 0.00046 0.00014 2.12857 A14 2.03167 -0.00001 0.00027 -0.00019 0.00011 2.03179 A15 2.12301 -0.00001 0.00000 -0.00026 -0.00023 2.12278 A16 2.10591 -0.00001 0.00033 -0.00001 0.00029 2.10620 A17 2.04730 0.00001 -0.00028 0.00005 -0.00021 2.04709 A18 2.12997 0.00000 -0.00005 -0.00004 -0.00008 2.12989 A19 2.15329 0.00000 0.00006 -0.00007 -0.00002 2.15327 A20 2.15836 0.00001 0.00003 0.00012 0.00015 2.15851 A21 1.97153 0.00000 -0.00008 -0.00005 -0.00013 1.97139 A22 2.15847 -0.00001 -0.00040 -0.00004 -0.00047 2.15799 A23 2.15336 -0.00001 -0.00044 -0.00018 -0.00065 2.15271 A24 1.97134 0.00002 0.00092 0.00022 0.00112 1.97246 D1 -0.01048 0.00000 -0.00032 0.00154 0.00122 -0.00926 D2 3.13027 0.00000 0.00072 0.00024 0.00096 3.13123 D3 -3.13924 0.00000 -0.00257 0.00117 -0.00139 -3.14064 D4 0.00151 0.00000 -0.00153 -0.00012 -0.00166 -0.00015 D5 0.14525 -0.00003 -0.01092 -0.00942 -0.02034 0.12491 D6 -2.97912 -0.00003 -0.01033 -0.01124 -0.02158 -3.00070 D7 -3.00854 -0.00003 -0.00878 -0.00907 -0.01785 -3.02639 D8 0.15027 -0.00003 -0.00819 -0.01090 -0.01909 0.13118 D9 -0.06192 0.00001 0.00609 0.00294 0.00904 -0.05288 D10 3.08060 0.00001 0.00635 0.00345 0.00981 3.09040 D11 3.08048 0.00002 0.00511 0.00418 0.00929 3.08976 D12 -0.06019 0.00002 0.00537 0.00469 0.01005 -0.05014 D13 -0.20527 0.00004 0.01612 0.01268 0.02880 -0.17647 D14 2.91872 0.00004 0.01368 0.01598 0.02965 2.94837 D15 2.91866 0.00004 0.01551 0.01454 0.03005 2.94871 D16 -0.24053 0.00005 0.01307 0.01783 0.03090 -0.20963 D17 -0.01952 0.00002 0.00280 0.00216 0.00496 -0.01456 D18 3.11692 0.00000 0.00247 0.00229 0.00476 3.12168 D19 3.14033 0.00002 0.00342 0.00022 0.00365 -3.13921 D20 -0.00642 0.00000 0.00309 0.00035 0.00344 -0.00297 D21 0.14517 -0.00003 -0.01128 -0.00896 -0.02024 0.12493 D22 -3.00870 -0.00002 -0.00966 -0.00833 -0.01799 -3.02669 D23 -2.97926 -0.00003 -0.00891 -0.01218 -0.02109 -3.00035 D24 0.15005 -0.00003 -0.00729 -0.01155 -0.01884 0.13121 D25 -0.00696 0.00002 -0.00044 -0.00012 -0.00055 -0.00751 D26 3.14079 -0.00001 0.00154 -0.00052 0.00102 -3.14137 D27 3.11644 0.00003 -0.00293 0.00330 0.00037 3.11681 D28 -0.01900 0.00000 -0.00095 0.00290 0.00194 -0.01705 D29 -0.01040 0.00000 0.00016 0.00107 0.00122 -0.00918 D30 3.13022 0.00000 -0.00011 0.00053 0.00042 3.13064 D31 -3.13908 0.00000 -0.00154 0.00040 -0.00115 -3.14022 D32 0.00155 0.00000 -0.00182 -0.00013 -0.00195 -0.00040 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.072326 0.001800 NO RMS Displacement 0.020073 0.001200 NO Predicted change in Energy=-5.266393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723916 1.430579 0.069915 2 6 0 1.880985 0.741687 0.052398 3 6 0 -0.585336 0.760285 -0.022783 4 6 0 -0.586343 -0.726247 0.027593 5 6 0 0.721047 -1.399987 -0.065779 6 6 0 1.879620 -0.713451 -0.048919 7 6 0 -1.708342 1.483318 -0.164977 8 6 0 -1.711107 -1.447228 0.170934 9 1 0 0.707169 2.517732 0.144254 10 1 0 2.848539 1.236854 0.111290 11 1 0 2.846219 -1.210544 -0.107730 12 1 0 0.701999 -2.487197 -0.139724 13 1 0 -2.693508 -1.010183 0.266847 14 1 0 -1.723566 -2.525771 0.208923 15 1 0 -1.719026 2.562095 -0.204893 16 1 0 -2.692678 1.048796 -0.256020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346733 0.000000 3 C 1.473780 2.467537 0.000000 4 C 2.523979 2.871089 1.487386 0.000000 5 C 2.833818 2.438481 2.524928 1.473741 0.000000 6 C 2.438573 1.458661 2.872036 2.467183 1.346814 7 C 2.444143 3.671585 1.343182 2.485587 3.771633 8 C 3.771116 4.208150 2.485559 1.343672 2.444102 9 H 1.089820 2.130873 2.187942 3.494307 3.923370 10 H 2.133838 1.088494 3.469379 3.957169 3.392714 11 H 3.392824 2.183694 3.958150 3.469198 2.134011 12 H 3.923442 3.442762 3.495289 2.188325 1.089888 13 H 4.204152 4.903165 2.768183 2.139628 3.452792 14 H 4.654267 4.867604 3.485315 2.136456 2.705362 15 H 2.706255 4.042297 2.136571 3.485716 4.655255 16 H 3.453275 4.594326 2.139750 2.769090 4.205502 6 7 8 9 10 6 C 0.000000 7 C 4.208650 0.000000 8 C 3.671524 2.949736 0.000000 9 H 3.442747 2.645814 4.644317 0.000000 10 H 2.183612 4.571896 5.291335 2.495436 0.000000 11 H 1.088518 5.291899 4.571968 4.305702 2.457180 12 H 2.131012 4.644929 2.645964 5.012982 4.305717 13 H 4.593611 2.715616 1.079500 4.901614 5.982279 14 H 4.041527 4.026515 1.079284 5.599070 5.922080 15 H 4.868654 1.079568 4.026907 2.451590 4.766433 16 H 4.904520 1.079822 2.715862 3.725178 5.556560 11 12 13 14 15 11 H 0.000000 12 H 2.495705 0.000000 13 H 5.555990 3.725096 0.000000 14 H 4.765819 2.450798 1.800319 0.000000 15 H 5.923150 5.600086 3.732737 5.104669 0.000000 16 H 5.983810 4.903122 2.124332 3.732677 1.800190 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686549 1.413530 -0.101291 2 6 0 -1.844748 0.727125 -0.067939 3 6 0 0.621573 0.743494 0.007789 4 6 0 0.620171 -0.743814 -0.007373 5 6 0 -0.688351 -1.413030 0.101392 6 6 0 -1.845796 -0.725206 0.067806 7 6 0 1.745705 1.467867 0.133282 8 6 0 1.743810 -1.469812 -0.133142 9 1 0 -0.667999 2.498589 -0.201345 10 1 0 -2.811470 1.222329 -0.138936 11 1 0 -2.813226 -1.219197 0.137976 12 1 0 -0.671106 -2.498214 0.201068 13 1 0 2.726959 -1.036756 -0.238974 14 1 0 1.754522 -2.548970 -0.145576 15 1 0 1.758135 2.547268 0.147646 16 1 0 2.729296 1.034026 0.234991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2079512 2.3564840 1.3663301 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 186.6837674628 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000004 0.000322 Ang= -0.04 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) = 0.873038898934E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.000179553 -0.000081234 0.000032786 2 6 0.000000000 0.000031420 0.000010967 3 6 0.000211181 0.000006022 -0.000134861 4 6 -0.000439740 -0.000422513 0.000224710 5 6 -0.000086356 0.000229366 -0.000116881 6 6 -0.000064235 -0.000087355 0.000013246 7 6 0.000012522 -0.000005087 0.000036448 8 6 0.000650094 0.000378317 0.000047904 9 1 0.000026017 -0.000017621 -0.000061036 10 1 0.000071172 0.000055381 0.000011528 11 1 0.000047903 -0.000045314 -0.000024465 12 1 -0.000004184 0.000077210 0.000060190 13 1 -0.000172853 0.000013563 -0.000088429 14 1 -0.000058405 -0.000110169 -0.000048520 15 1 -0.000004399 -0.000015818 0.000068208 16 1 -0.000009163 -0.000006169 -0.000031795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650094 RMS 0.000162712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511258 RMS 0.000082771 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 3 4 5 6 7 8 9 DE= -7.27D-06 DEPred=-5.27D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.4270D+00 2.5343D-01 Trust test= 1.38D+00 RLast= 8.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00067 0.01013 0.01166 0.01587 0.01657 Eigenvalues --- 0.01775 0.01811 0.02106 0.02200 0.02326 Eigenvalues --- 0.02955 0.03637 0.04692 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16046 Eigenvalues --- 0.16241 0.21998 0.22733 0.24990 0.25094 Eigenvalues --- 0.25582 0.31631 0.32895 0.33667 0.34811 Eigenvalues --- 0.34851 0.34965 0.35212 0.35999 0.36034 Eigenvalues --- 0.36055 0.36574 0.38951 0.51304 0.52698 Eigenvalues --- 0.56340 0.86440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.10306150D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.57726 -3.81532 2.04149 0.17789 0.01868 Iteration 1 RMS(Cart)= 0.02974965 RMS(Int)= 0.00020639 Iteration 2 RMS(Cart)= 0.00035233 RMS(Int)= 0.00005268 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00001 -0.00012 0.00014 0.00005 2.54501 R2 2.78504 -0.00011 -0.00025 0.00028 0.00000 2.78504 R3 2.05946 -0.00002 0.00012 0.00005 0.00017 2.05963 R4 2.75647 0.00003 -0.00034 -0.00004 -0.00032 2.75615 R5 2.05696 0.00009 0.00002 0.00017 0.00018 2.05714 R6 2.81075 -0.00006 -0.00017 -0.00010 -0.00032 2.81043 R7 2.53825 -0.00002 0.00015 0.00023 0.00038 2.53862 R8 2.78497 -0.00016 -0.00038 0.00028 -0.00012 2.78484 R9 2.53917 -0.00051 0.00039 -0.00028 0.00011 2.53928 R10 2.54511 -0.00005 -0.00005 0.00008 0.00006 2.54517 R11 2.05959 -0.00008 0.00008 -0.00003 0.00005 2.05964 R12 2.05700 0.00006 -0.00001 0.00013 0.00012 2.05713 R13 2.04009 -0.00002 0.00000 -0.00001 -0.00001 2.04008 R14 2.04057 0.00001 0.00002 0.00005 0.00006 2.04063 R15 2.03996 0.00015 -0.00029 0.00039 0.00010 2.04006 R16 2.03955 0.00011 -0.00024 0.00028 0.00003 2.03958 A1 2.12914 0.00004 0.00094 0.00041 0.00123 2.13037 A2 2.12277 -0.00004 -0.00045 -0.00048 -0.00086 2.12190 A3 2.03123 0.00001 -0.00048 0.00007 -0.00035 2.03089 A4 2.10644 -0.00009 0.00018 -0.00017 -0.00003 2.10641 A5 2.12975 0.00003 -0.00016 0.00002 -0.00012 2.12964 A6 2.04699 0.00006 -0.00003 0.00015 0.00015 2.04714 A7 2.04095 0.00007 0.00096 0.00060 0.00135 2.04230 A8 2.09969 -0.00001 -0.00159 -0.00013 -0.00162 2.09807 A9 2.14243 -0.00006 0.00066 -0.00044 0.00033 2.14276 A10 2.04222 -0.00011 0.00167 -0.00010 0.00135 2.04357 A11 2.14176 0.00004 0.00032 -0.00012 0.00031 2.14208 A12 2.09908 0.00007 -0.00195 0.00023 -0.00161 2.09747 A13 2.12857 0.00014 0.00063 0.00074 0.00125 2.12982 A14 2.03179 -0.00008 -0.00017 -0.00025 -0.00036 2.03143 A15 2.12278 -0.00006 -0.00044 -0.00049 -0.00087 2.12191 A16 2.10620 -0.00004 0.00007 -0.00004 -0.00001 2.10619 A17 2.04709 0.00004 0.00001 0.00009 0.00013 2.04722 A18 2.12989 0.00000 -0.00009 -0.00005 -0.00012 2.12978 A19 2.15327 0.00000 -0.00011 0.00011 0.00000 2.15327 A20 2.15851 0.00000 0.00023 -0.00003 0.00020 2.15871 A21 1.97139 0.00000 -0.00013 -0.00006 -0.00019 1.97120 A22 2.15799 0.00003 -0.00016 0.00016 0.00001 2.15801 A23 2.15271 0.00004 -0.00046 0.00031 -0.00013 2.15258 A24 1.97246 -0.00007 0.00058 -0.00046 0.00013 1.97259 D1 -0.00926 0.00000 0.00316 -0.00077 0.00239 -0.00688 D2 3.13123 0.00000 0.00262 0.00064 0.00327 3.13450 D3 -3.14064 0.00003 0.00162 -0.00170 -0.00009 -3.14073 D4 -0.00015 0.00002 0.00109 -0.00029 0.00079 0.00065 D5 0.12491 0.00001 -0.02189 -0.00634 -0.02824 0.09667 D6 -3.00070 -0.00002 -0.02415 -0.00851 -0.03267 -3.03337 D7 -3.02639 -0.00002 -0.02042 -0.00546 -0.02589 -3.05228 D8 0.13118 -0.00004 -0.02269 -0.00763 -0.03032 0.10086 D9 -0.05288 0.00000 0.00712 0.00452 0.01164 -0.04124 D10 3.09040 -0.00001 0.00718 0.00374 0.01092 3.10133 D11 3.08976 0.00001 0.00763 0.00317 0.01080 3.10056 D12 -0.05014 0.00000 0.00769 0.00239 0.01008 -0.04006 D13 -0.17647 -0.00001 0.02994 0.00976 0.03970 -0.13678 D14 2.94837 0.00004 0.03310 0.01059 0.04369 2.99206 D15 2.94871 0.00002 0.03224 0.01199 0.04423 2.99294 D16 -0.20963 0.00007 0.03539 0.01283 0.04822 -0.16140 D17 -0.01456 -0.00004 0.00573 -0.00174 0.00398 -0.01058 D18 3.12168 -0.00001 0.00469 0.00183 0.00652 3.12820 D19 -3.13921 -0.00007 0.00333 -0.00405 -0.00072 -3.13993 D20 -0.00297 -0.00004 0.00229 -0.00048 0.00182 -0.00115 D21 0.12493 0.00001 -0.02145 -0.00657 -0.02802 0.09691 D22 -3.02669 -0.00001 -0.01975 -0.00628 -0.02604 -3.05273 D23 -3.00035 -0.00003 -0.02454 -0.00738 -0.03193 -3.03228 D24 0.13121 -0.00005 -0.02285 -0.00709 -0.02994 0.10127 D25 -0.00751 0.00007 0.00122 0.00098 0.00220 -0.00530 D26 -3.14137 -0.00007 -0.00019 -0.00080 -0.00099 3.14082 D27 3.11681 0.00011 0.00452 0.00183 0.00635 3.12316 D28 -0.01705 -0.00003 0.00310 0.00006 0.00315 -0.01390 D29 -0.00918 -0.00001 0.00274 -0.00060 0.00214 -0.00704 D30 3.13064 0.00000 0.00268 0.00022 0.00289 3.13353 D31 -3.14022 0.00001 0.00095 -0.00090 0.00005 -3.14018 D32 -0.00040 0.00002 0.00089 -0.00009 0.00080 0.00039 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.104598 0.001800 NO RMS Displacement 0.029752 0.001200 NO Predicted change in Energy=-3.679153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725510 1.431237 0.047234 2 6 0 1.882768 0.742459 0.037360 3 6 0 -0.584871 0.760221 -0.021089 4 6 0 -0.585874 -0.726265 0.025549 5 6 0 0.722607 -1.400687 -0.043384 6 6 0 1.881386 -0.714292 -0.033855 7 6 0 -1.710339 1.484943 -0.134102 8 6 0 -1.712976 -1.448833 0.140217 9 1 0 0.709672 2.519789 0.099296 10 1 0 2.850447 1.239143 0.081316 11 1 0 2.848087 -1.212903 -0.077350 12 1 0 0.704480 -2.489231 -0.094928 13 1 0 -2.698100 -1.013119 0.211799 14 1 0 -1.725061 -2.527528 0.174292 15 1 0 -1.720804 2.563847 -0.170358 16 1 0 -2.697344 1.051955 -0.200669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 1.473780 2.468396 0.000000 4 C 2.524878 2.872540 1.487218 0.000000 5 C 2.833374 2.438353 2.525771 1.473676 0.000000 6 C 2.438425 1.458491 2.873461 2.468005 1.346848 7 C 2.443180 3.673024 1.343381 2.485830 3.775489 8 C 3.774872 4.212092 2.485671 1.343731 2.442968 9 H 1.089912 2.130468 2.187788 3.495818 3.923093 10 H 2.133874 1.088590 3.470053 3.959071 3.392927 11 H 3.392983 2.183676 3.959999 3.469797 2.134029 12 H 3.923101 3.442337 3.496687 2.188054 1.089914 13 H 4.209876 4.908853 2.768520 2.139736 3.452037 14 H 4.657603 4.871140 3.485327 2.136451 2.703375 15 H 2.704553 4.043061 2.136748 3.485869 4.658746 16 H 3.452715 4.596725 2.140070 2.769756 4.211444 6 7 8 9 10 6 C 0.000000 7 C 4.212740 0.000000 8 C 3.672777 2.946574 0.000000 9 H 3.442371 2.642317 4.649824 0.000000 10 H 2.183632 4.572482 5.296557 2.494653 0.000000 11 H 1.088584 5.297249 4.572340 4.305463 2.457176 12 H 2.130551 4.650478 2.642313 5.012787 4.305463 13 H 4.595795 2.708437 1.079555 4.909888 5.989664 14 H 4.041982 4.024332 1.079301 5.604370 5.927203 15 H 4.872433 1.079564 4.024689 2.445786 4.765975 16 H 4.910420 1.079856 2.709082 3.721865 5.558106 11 12 13 14 15 11 H 0.000000 12 H 2.494869 0.000000 13 H 5.557311 3.721631 0.000000 14 H 4.765002 2.444712 1.800457 0.000000 15 H 5.928513 5.605470 3.727712 5.103029 0.000000 16 H 5.991377 4.911577 2.105863 3.728087 1.800102 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687681 1.414840 -0.078037 2 6 0 -1.846130 0.728465 -0.052646 3 6 0 0.621514 0.743344 0.006396 4 6 0 0.619969 -0.743824 -0.005703 5 6 0 -0.689700 -1.414215 0.078334 6 6 0 -1.847289 -0.726238 0.052385 7 6 0 1.748189 1.468562 0.103013 8 6 0 1.745865 -1.470794 -0.103090 9 1 0 -0.669945 2.501861 -0.155362 10 1 0 -2.812934 1.225655 -0.108528 11 1 0 -2.814865 -1.222045 0.107049 12 1 0 -0.673471 -2.501298 0.155155 13 1 0 2.731766 -1.038552 -0.184364 14 1 0 1.756101 -2.550009 -0.112096 15 1 0 1.760503 2.547998 0.114203 16 1 0 2.734420 1.035543 0.180027 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2116564 2.3562764 1.3637767 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 186.6756379354 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000002 0.000047 Ang= -0.01 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) = 0.872962474064E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000143671 -0.000092429 -0.000000557 2 6 -0.000027000 0.000021716 0.000048671 3 6 0.000210239 0.000160852 -0.000068106 4 6 -0.000326061 -0.000441133 0.000166549 5 6 0.000009164 0.000251585 -0.000076650 6 6 -0.000097844 -0.000070858 -0.000021428 7 6 0.000034347 -0.000032494 0.000100090 8 6 0.000518091 0.000317684 -0.000040312 9 1 0.000018307 -0.000022216 -0.000044438 10 1 0.000031864 0.000034478 -0.000020847 11 1 0.000022381 -0.000032878 -0.000000097 12 1 -0.000008832 0.000045466 0.000031400 13 1 -0.000166763 -0.000004205 -0.000032157 14 1 -0.000077621 -0.000099788 0.000002652 15 1 0.000001142 -0.000020164 0.000035759 16 1 0.000002257 -0.000015616 -0.000080532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518091 RMS 0.000141941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350448 RMS 0.000067120 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -7.64D-06 DEPred=-3.68D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.7030D-01 Trust test= 2.08D+00 RLast= 1.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00034 0.01032 0.01167 0.01587 0.01660 Eigenvalues --- 0.01773 0.01816 0.02110 0.02200 0.02324 Eigenvalues --- 0.03062 0.03681 0.04492 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16049 Eigenvalues --- 0.16283 0.21999 0.22595 0.24988 0.25289 Eigenvalues --- 0.25564 0.31669 0.32979 0.33842 0.34812 Eigenvalues --- 0.34856 0.34965 0.35221 0.35999 0.36035 Eigenvalues --- 0.36055 0.36627 0.38809 0.51312 0.52739 Eigenvalues --- 0.56398 0.82686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.09167420D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64727 -0.22728 -1.35266 0.90123 0.03144 Iteration 1 RMS(Cart)= 0.02642284 RMS(Int)= 0.00017288 Iteration 2 RMS(Cart)= 0.00027719 RMS(Int)= 0.00007419 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00004 0.00002 -0.00010 -0.00004 2.54496 R2 2.78504 -0.00015 -0.00015 -0.00019 -0.00038 2.78466 R3 2.05963 -0.00002 0.00013 -0.00001 0.00012 2.05975 R4 2.75615 0.00000 -0.00022 -0.00015 -0.00030 2.75585 R5 2.05714 0.00004 0.00015 -0.00003 0.00012 2.05726 R6 2.81043 0.00004 -0.00020 0.00023 -0.00005 2.81039 R7 2.53862 -0.00007 0.00026 -0.00006 0.00020 2.53882 R8 2.78484 -0.00013 -0.00022 -0.00002 -0.00028 2.78457 R9 2.53928 -0.00035 0.00016 -0.00025 -0.00009 2.53919 R10 2.54517 -0.00010 0.00003 -0.00018 -0.00011 2.54506 R11 2.05964 -0.00005 0.00003 0.00003 0.00006 2.05970 R12 2.05713 0.00003 0.00010 0.00000 0.00010 2.05722 R13 2.04008 -0.00002 -0.00001 -0.00004 -0.00005 2.04003 R14 2.04063 0.00001 0.00005 0.00002 0.00006 2.04070 R15 2.04006 0.00015 0.00006 0.00029 0.00035 2.04042 R16 2.03958 0.00010 0.00001 0.00019 0.00020 2.03979 A1 2.13037 0.00002 0.00099 0.00008 0.00089 2.13126 A2 2.12190 -0.00003 -0.00065 -0.00017 -0.00073 2.12117 A3 2.03089 0.00001 -0.00033 0.00009 -0.00015 2.03073 A4 2.10641 -0.00006 -0.00003 -0.00005 -0.00014 2.10627 A5 2.12964 0.00001 -0.00011 -0.00002 -0.00010 2.12954 A6 2.04714 0.00004 0.00014 0.00007 0.00024 2.04738 A7 2.04230 0.00007 0.00107 0.00035 0.00111 2.04341 A8 2.09807 0.00002 -0.00140 0.00011 -0.00114 2.09693 A9 2.14276 -0.00009 0.00037 -0.00046 0.00005 2.14281 A10 2.04357 -0.00012 0.00112 -0.00029 0.00053 2.04409 A11 2.14208 0.00001 0.00034 -0.00015 0.00033 2.14241 A12 2.09747 0.00011 -0.00141 0.00045 -0.00082 2.09665 A13 2.12982 0.00011 0.00098 0.00033 0.00114 2.13096 A14 2.03143 -0.00007 -0.00030 -0.00016 -0.00037 2.03106 A15 2.12191 -0.00004 -0.00067 -0.00017 -0.00075 2.12115 A16 2.10619 -0.00002 -0.00003 0.00004 -0.00005 2.10614 A17 2.04722 0.00003 0.00013 0.00004 0.00020 2.04742 A18 2.12978 -0.00001 -0.00010 -0.00008 -0.00015 2.12962 A19 2.15327 0.00000 -0.00003 0.00009 0.00005 2.15332 A20 2.15871 -0.00001 0.00018 -0.00014 0.00004 2.15875 A21 1.97120 0.00001 -0.00015 0.00005 -0.00010 1.97111 A22 2.15801 0.00004 0.00003 0.00020 0.00023 2.15824 A23 2.15258 0.00006 -0.00014 0.00040 0.00026 2.15284 A24 1.97259 -0.00010 0.00011 -0.00060 -0.00049 1.97210 D1 -0.00688 0.00001 0.00240 0.00001 0.00241 -0.00447 D2 3.13450 -0.00002 0.00264 -0.00078 0.00186 3.13636 D3 -3.14073 0.00003 0.00085 -0.00001 0.00083 -3.13989 D4 0.00065 0.00001 0.00110 -0.00081 0.00029 0.00094 D5 0.09667 0.00000 -0.02258 -0.00279 -0.02539 0.07128 D6 -3.03337 0.00000 -0.02606 -0.00233 -0.02840 -3.06177 D7 -3.05228 -0.00002 -0.02112 -0.00277 -0.02389 -3.07618 D8 0.10086 -0.00002 -0.02459 -0.00231 -0.02691 0.07396 D9 -0.04124 0.00000 0.00866 0.00150 0.01016 -0.03108 D10 3.10133 -0.00001 0.00816 0.00169 0.00986 3.11118 D11 3.10056 0.00002 0.00842 0.00226 0.01068 3.11124 D12 -0.04006 0.00001 0.00793 0.00245 0.01038 -0.02968 D13 -0.13678 0.00000 0.03140 0.00406 0.03546 -0.10132 D14 2.99206 0.00002 0.03530 0.00490 0.04019 3.03226 D15 2.99294 0.00000 0.03496 0.00360 0.03855 3.03149 D16 -0.16140 0.00003 0.03885 0.00443 0.04329 -0.11812 D17 -0.01058 -0.00003 0.00364 -0.00071 0.00292 -0.00766 D18 3.12820 -0.00007 0.00522 -0.00257 0.00265 3.13085 D19 -3.13993 -0.00003 -0.00005 -0.00023 -0.00028 -3.14021 D20 -0.00115 -0.00007 0.00153 -0.00209 -0.00055 -0.00170 D21 0.09691 0.00001 -0.02221 -0.00280 -0.02502 0.07188 D22 -3.05273 -0.00001 -0.02087 -0.00220 -0.02307 -3.07579 D23 -3.03228 -0.00002 -0.02602 -0.00361 -0.02964 -3.06192 D24 0.10127 -0.00003 -0.02467 -0.00301 -0.02768 0.07359 D25 -0.00530 0.00003 0.00166 -0.00054 0.00112 -0.00418 D26 3.14082 -0.00002 -0.00108 0.00071 -0.00037 3.14045 D27 3.12316 0.00005 0.00570 0.00032 0.00601 3.12917 D28 -0.01390 0.00001 0.00296 0.00156 0.00451 -0.00939 D29 -0.00704 -0.00001 0.00200 -0.00002 0.00198 -0.00506 D30 3.13353 0.00000 0.00252 -0.00023 0.00230 3.13583 D31 -3.14018 0.00000 0.00058 -0.00065 -0.00008 -3.14026 D32 0.00039 0.00001 0.00110 -0.00086 0.00024 0.00063 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.093231 0.001800 NO RMS Displacement 0.026425 0.001200 NO Predicted change in Energy=-2.806198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726560 1.431518 0.027588 2 6 0 1.883977 0.742988 0.024144 3 6 0 -0.584402 0.760183 -0.018540 4 6 0 -0.585626 -0.726383 0.024572 5 6 0 0.723638 -1.400801 -0.023183 6 6 0 1.882532 -0.714658 -0.020523 7 6 0 -1.711470 1.486148 -0.105981 8 6 0 -1.714313 -1.450124 0.112607 9 1 0 0.711416 2.520929 0.059143 10 1 0 2.851714 1.240780 0.053436 11 1 0 2.849232 -1.214377 -0.050521 12 1 0 0.706220 -2.490141 -0.055063 13 1 0 -2.701491 -1.015569 0.162463 14 1 0 -1.726505 -2.529020 0.143537 15 1 0 -1.721838 2.565125 -0.139185 16 1 0 -2.700057 1.054139 -0.153165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346736 0.000000 3 C 1.473581 2.468808 0.000000 4 C 2.525546 2.873672 1.487192 0.000000 5 C 2.832776 2.438126 2.526032 1.473530 0.000000 6 C 2.438167 1.458331 2.874182 2.468598 1.346787 7 C 2.442297 3.673753 1.343486 2.485933 3.777708 8 C 3.777427 4.214886 2.485831 1.343684 2.442228 9 H 1.089973 2.130070 2.187557 3.496935 3.922613 10 H 2.133853 1.088655 3.470309 3.960539 3.393011 11 H 3.393022 2.183706 3.961029 3.470162 2.133929 12 H 3.922584 3.441876 3.497377 2.187704 1.089946 13 H 4.214020 4.913062 2.769138 2.139983 3.451721 14 H 4.660133 4.874000 3.485618 2.136647 2.702568 15 H 2.703244 4.043360 2.136851 3.485946 4.660726 16 H 3.452071 4.598002 2.140218 2.769959 4.214891 6 7 8 9 10 6 C 0.000000 7 C 4.215175 0.000000 8 C 3.673681 2.944398 0.000000 9 H 3.441930 2.639776 4.653631 0.000000 10 H 2.183694 4.572556 5.300290 2.493931 0.000000 11 H 1.088636 5.300558 4.572541 4.305206 2.457358 12 H 2.130081 4.653890 2.639836 5.012375 4.305193 13 H 4.597532 2.703847 1.079742 4.915834 5.995088 14 H 4.042769 4.022942 1.079409 5.608259 5.931240 15 H 4.874683 1.079538 4.023143 2.441723 4.765330 16 H 4.913895 1.079890 2.704378 3.719502 5.558748 11 12 13 14 15 11 H 0.000000 12 H 2.494012 0.000000 13 H 5.558364 3.719432 0.000000 14 H 4.764800 2.441128 1.800414 0.000000 15 H 5.931878 5.608766 3.724524 5.101987 0.000000 16 H 5.995941 4.916734 2.093637 3.724899 1.800051 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688982 1.415369 -0.057495 2 6 0 -1.847352 0.728685 -0.038939 3 6 0 0.621029 0.743457 0.004494 4 6 0 0.620216 -0.743706 -0.004812 5 6 0 -0.690000 -1.415065 0.057653 6 6 0 -1.847943 -0.727569 0.038854 7 6 0 1.749063 1.469673 0.075935 8 6 0 1.747939 -1.470810 -0.075844 9 1 0 -0.672317 2.503759 -0.113801 10 1 0 -2.814387 1.227010 -0.079992 11 1 0 -2.815346 -1.225150 0.079754 12 1 0 -0.674103 -2.503422 0.114297 13 1 0 2.735739 -1.038857 -0.135105 14 1 0 1.758652 -2.550147 -0.082233 15 1 0 1.760909 2.549111 0.084606 16 1 0 2.737031 1.037492 0.133388 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143809 2.3562548 1.3621328 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 186.6732911193 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000002 -0.000170 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) = 0.872925248967E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 -0.000053158 -0.000009836 0.000004577 2 6 0.000018361 0.000015354 -0.000011335 3 6 0.000092075 0.000166854 -0.000014237 4 6 -0.000209792 -0.000322351 0.000008079 5 6 0.000029893 0.000112546 -0.000009258 6 6 -0.000028910 -0.000035854 0.000011277 7 6 0.000003299 -0.000041700 -0.000002659 8 6 0.000278593 0.000202430 -0.000005955 9 1 0.000006073 -0.000010770 -0.000005024 10 1 0.000009156 0.000011466 -0.000009252 11 1 0.000011000 -0.000014516 0.000003756 12 1 -0.000012362 0.000009602 0.000011100 13 1 -0.000087417 -0.000014418 -0.000006781 14 1 -0.000055848 -0.000044744 0.000007060 15 1 0.000000076 -0.000010355 0.000043685 16 1 -0.000001041 -0.000013709 -0.000025035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322351 RMS 0.000084351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191215 RMS 0.000038150 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.72D-06 DEPred=-2.81D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.4270D+00 3.3278D-01 Trust test= 1.33D+00 RLast= 1.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00021 0.01049 0.01180 0.01578 0.01693 Eigenvalues --- 0.01771 0.01822 0.02154 0.02237 0.02324 Eigenvalues --- 0.02925 0.03662 0.04499 0.15978 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16026 Eigenvalues --- 0.16141 0.22000 0.22376 0.24693 0.25002 Eigenvalues --- 0.25598 0.31671 0.33136 0.33883 0.34814 Eigenvalues --- 0.34859 0.34966 0.35248 0.35999 0.36035 Eigenvalues --- 0.36055 0.36504 0.37542 0.51290 0.52882 Eigenvalues --- 0.56416 0.78919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.24125780D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55689 -0.24206 -0.79378 1.57330 -1.09435 Iteration 1 RMS(Cart)= 0.01988296 RMS(Int)= 0.00010336 Iteration 2 RMS(Cart)= 0.00015629 RMS(Int)= 0.00005495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00001 0.00000 0.00002 0.00006 2.54502 R2 2.78466 -0.00004 -0.00005 -0.00016 -0.00023 2.78443 R3 2.05975 -0.00001 0.00010 -0.00003 0.00007 2.05982 R4 2.75585 0.00002 -0.00027 0.00013 -0.00009 2.75576 R5 2.05726 0.00001 0.00009 -0.00003 0.00006 2.05732 R6 2.81039 0.00008 -0.00014 0.00043 0.00024 2.81062 R7 2.53882 -0.00004 0.00020 -0.00010 0.00010 2.53892 R8 2.78457 -0.00003 -0.00005 -0.00009 -0.00017 2.78440 R9 2.53919 -0.00019 -0.00020 -0.00001 -0.00021 2.53899 R10 2.54506 -0.00002 -0.00003 -0.00001 -0.00002 2.54504 R11 2.05970 -0.00001 0.00005 0.00004 0.00009 2.05979 R12 2.05722 0.00002 0.00007 0.00000 0.00007 2.05730 R13 2.04003 -0.00001 -0.00003 -0.00003 -0.00005 2.03998 R14 2.04070 0.00001 0.00005 0.00001 0.00006 2.04076 R15 2.04042 0.00007 0.00024 0.00006 0.00030 2.04072 R16 2.03979 0.00005 0.00014 0.00001 0.00015 2.03994 A1 2.13126 0.00000 0.00068 -0.00008 0.00046 2.13173 A2 2.12117 0.00000 -0.00059 0.00012 -0.00041 2.12077 A3 2.03073 0.00001 -0.00007 -0.00004 -0.00005 2.03068 A4 2.10627 -0.00002 -0.00009 0.00004 -0.00010 2.10616 A5 2.12954 0.00000 -0.00005 -0.00005 -0.00007 2.12948 A6 2.04738 0.00002 0.00014 0.00000 0.00017 2.04755 A7 2.04341 0.00004 0.00083 0.00013 0.00073 2.04414 A8 2.09693 0.00006 -0.00075 0.00016 -0.00048 2.09646 A9 2.14281 -0.00010 -0.00006 -0.00029 -0.00024 2.14257 A10 2.04409 -0.00007 0.00042 -0.00005 0.00015 2.04425 A11 2.14241 -0.00004 0.00013 -0.00017 0.00007 2.14248 A12 2.09665 0.00010 -0.00054 0.00022 -0.00021 2.09644 A13 2.13096 0.00005 0.00087 -0.00001 0.00072 2.13168 A14 2.03106 -0.00004 -0.00025 -0.00012 -0.00031 2.03075 A15 2.12115 -0.00001 -0.00060 0.00013 -0.00041 2.12075 A16 2.10614 0.00000 -0.00002 0.00007 0.00000 2.10614 A17 2.04742 0.00001 0.00011 0.00000 0.00013 2.04755 A18 2.12962 -0.00001 -0.00009 -0.00007 -0.00013 2.12949 A19 2.15332 0.00000 0.00006 0.00001 0.00007 2.15340 A20 2.15875 -0.00001 0.00002 -0.00008 -0.00006 2.15869 A21 1.97111 0.00001 -0.00008 0.00007 -0.00001 1.97110 A22 2.15824 0.00003 0.00012 0.00013 0.00025 2.15849 A23 2.15284 0.00004 0.00017 0.00020 0.00037 2.15321 A24 1.97210 -0.00007 -0.00029 -0.00033 -0.00062 1.97149 D1 -0.00447 -0.00001 0.00123 -0.00034 0.00088 -0.00359 D2 3.13636 -0.00001 0.00172 -0.00065 0.00107 3.13743 D3 -3.13989 0.00000 -0.00055 0.00013 -0.00043 -3.14032 D4 0.00094 0.00000 -0.00007 -0.00017 -0.00024 0.00069 D5 0.07128 0.00000 -0.01830 -0.00059 -0.01890 0.05238 D6 -3.06177 0.00000 -0.02064 -0.00093 -0.02158 -3.08335 D7 -3.07618 0.00000 -0.01660 -0.00105 -0.01765 -3.09383 D8 0.07396 -0.00001 -0.01894 -0.00138 -0.02033 0.05363 D9 -0.03108 0.00001 0.00794 0.00058 0.00852 -0.02257 D10 3.11118 0.00001 0.00748 0.00102 0.00850 3.11968 D11 3.11124 0.00001 0.00747 0.00087 0.00834 3.11958 D12 -0.02968 0.00000 0.00701 0.00131 0.00832 -0.02136 D13 -0.10132 0.00001 0.02595 0.00126 0.02721 -0.07411 D14 3.03226 0.00000 0.02816 0.00063 0.02879 3.06105 D15 3.03149 0.00002 0.02835 0.00161 0.02996 3.06145 D16 -0.11812 0.00001 0.03056 0.00098 0.03154 -0.08657 D17 -0.00766 -0.00003 0.00183 -0.00071 0.00112 -0.00654 D18 3.13085 -0.00002 0.00223 0.00023 0.00246 3.13331 D19 -3.14021 -0.00004 -0.00066 -0.00107 -0.00172 3.14126 D20 -0.00170 -0.00003 -0.00025 -0.00013 -0.00038 -0.00208 D21 0.07188 -0.00001 -0.01833 -0.00110 -0.01944 0.05245 D22 -3.07579 -0.00001 -0.01660 -0.00135 -0.01796 -3.09375 D23 -3.06192 0.00000 -0.02048 -0.00049 -0.02098 -3.08289 D24 0.07359 0.00000 -0.01875 -0.00074 -0.01949 0.05410 D25 -0.00418 0.00002 0.00155 0.00024 0.00179 -0.00239 D26 3.14045 0.00001 -0.00011 0.00076 0.00065 3.14110 D27 3.12917 0.00001 0.00382 -0.00041 0.00341 3.13258 D28 -0.00939 0.00000 0.00216 0.00011 0.00228 -0.00711 D29 -0.00506 0.00000 0.00123 0.00018 0.00141 -0.00365 D30 3.13583 0.00000 0.00172 -0.00029 0.00143 3.13726 D31 -3.14026 0.00000 -0.00058 0.00044 -0.00015 -3.14040 D32 0.00063 0.00000 -0.00010 -0.00002 -0.00012 0.00051 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.069458 0.001800 NO RMS Displacement 0.019884 0.001200 NO Predicted change in Energy=-1.083734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727207 1.431654 0.012588 2 6 0 1.884757 0.743282 0.013843 3 6 0 -0.584027 0.760206 -0.017385 4 6 0 -0.585502 -0.726571 0.022678 5 6 0 0.724274 -1.400783 -0.008293 6 6 0 1.883253 -0.714802 -0.010362 7 6 0 -1.712113 1.486790 -0.085183 8 6 0 -1.715069 -1.450788 0.091797 9 1 0 0.712428 2.521436 0.029324 10 1 0 2.852508 1.241640 0.032174 11 1 0 2.849955 -1.215146 -0.029276 12 1 0 0.707247 -2.490512 -0.025093 13 1 0 -2.703379 -1.016871 0.125707 14 1 0 -1.727731 -2.529811 0.120939 15 1 0 -1.722725 2.565850 -0.114456 16 1 0 -2.701495 1.055164 -0.117671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346766 0.000000 3 C 1.473457 2.469039 0.000000 4 C 2.526112 2.874495 1.487318 0.000000 5 C 2.832515 2.438078 2.526184 1.473442 0.000000 6 C 2.438082 1.458286 2.874573 2.469004 1.346777 7 C 2.441901 3.674246 1.343540 2.485931 3.778884 8 C 3.778817 4.216487 2.485895 1.343573 2.441907 9 H 1.090011 2.129889 2.187444 3.497745 3.922417 10 H 2.133868 1.088687 3.470447 3.961547 3.393143 11 H 3.393134 2.183783 3.961614 3.470413 2.133875 12 H 3.922398 3.441724 3.497801 2.187457 1.089992 13 H 4.216277 4.915449 2.769500 2.140162 3.451688 14 H 4.661724 4.875928 3.485887 2.136824 2.702542 15 H 2.702723 4.043778 2.136915 3.485989 4.661893 16 H 3.451769 4.598725 2.140264 2.769784 4.216578 6 7 8 9 10 6 C 0.000000 7 C 4.216547 0.000000 8 C 3.674239 2.942906 0.000000 9 H 3.441750 2.638561 4.655665 0.000000 10 H 2.183788 4.572705 5.302403 2.493557 0.000000 11 H 1.088675 5.302457 4.572705 4.305172 2.457556 12 H 2.129872 4.655732 2.638618 5.012246 4.305158 13 H 4.598582 2.701000 1.079903 4.919009 5.998125 14 H 4.043601 4.021917 1.079491 5.610515 5.933828 15 H 4.876125 1.079509 4.021938 2.439799 4.765269 16 H 4.915711 1.079923 2.701242 3.718391 5.559152 11 12 13 14 15 11 H 0.000000 12 H 2.493546 0.000000 13 H 5.559033 3.718431 0.000000 14 H 4.765094 2.439670 1.800250 0.000000 15 H 5.934020 5.610664 3.722264 5.101098 0.000000 16 H 5.998393 4.919340 2.086280 3.722525 1.800048 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689828 1.415673 -0.042098 2 6 0 -1.848153 0.728741 -0.028476 3 6 0 0.620634 0.743598 0.003504 4 6 0 0.620448 -0.743704 -0.003263 5 6 0 -0.690101 -1.415587 0.042190 6 6 0 -1.848306 -0.728436 0.028368 7 6 0 1.749510 1.470255 0.055539 8 6 0 1.749227 -1.470551 -0.055630 9 1 0 -0.673812 2.504790 -0.083221 10 1 0 -2.815333 1.227647 -0.058405 11 1 0 -2.815580 -1.227150 0.058033 12 1 0 -0.674312 -2.504686 0.083391 13 1 0 2.738041 -1.038607 -0.098791 14 1 0 1.760684 -2.549969 -0.060603 15 1 0 1.761328 2.549688 0.060651 16 1 0 2.738390 1.038358 0.098137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160244 2.3560828 1.3611975 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 186.6705575251 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000001 -0.000126 Ang= -0.01 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) = 0.872911717133E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031848 -0.000002900 -0.000014364 2 6 -0.000007119 -0.000000437 -0.000010304 3 6 0.000004295 0.000097959 0.000009208 4 6 -0.000042023 -0.000112069 0.000018386 5 6 0.000049406 0.000024136 -0.000010579 6 6 -0.000019682 -0.000000702 0.000017399 7 6 -0.000010791 -0.000034636 0.000021862 8 6 0.000045998 0.000066206 -0.000021141 9 1 -0.000002308 -0.000009224 0.000002528 10 1 -0.000004760 -0.000005420 -0.000002438 11 1 -0.000000572 0.000002842 -0.000001388 12 1 -0.000006551 0.000001077 0.000000246 13 1 -0.000018027 -0.000013244 0.000001840 14 1 -0.000021685 -0.000005136 0.000005131 15 1 0.000002158 -0.000001759 -0.000000361 16 1 -0.000000187 -0.000006692 -0.000016024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112069 RMS 0.000028817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057220 RMS 0.000015770 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.35D-06 DEPred=-1.08D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.4270D+00 2.4836D-01 Trust test= 1.25D+00 RLast= 8.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00013 0.01033 0.01198 0.01568 0.01742 Eigenvalues --- 0.01770 0.01815 0.02182 0.02250 0.02325 Eigenvalues --- 0.02794 0.03733 0.04517 0.15638 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16017 Eigenvalues --- 0.16080 0.21971 0.22006 0.23533 0.24995 Eigenvalues --- 0.25671 0.31672 0.32806 0.33859 0.34813 Eigenvalues --- 0.34871 0.34965 0.35248 0.35999 0.36034 Eigenvalues --- 0.36054 0.36507 0.37496 0.51281 0.52967 Eigenvalues --- 0.56380 0.77772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.75696619D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29797 -0.09664 -0.26555 0.14429 -0.08008 Iteration 1 RMS(Cart)= 0.01125052 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00005003 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 -0.00001 0.00000 -0.00001 0.00001 2.54503 R2 2.78443 0.00001 -0.00013 0.00011 -0.00003 2.78440 R3 2.05982 -0.00001 0.00005 -0.00002 0.00002 2.05984 R4 2.75576 -0.00001 -0.00010 -0.00001 -0.00008 2.75568 R5 2.05732 -0.00001 0.00002 -0.00002 0.00000 2.05732 R6 2.81062 0.00004 0.00006 0.00010 0.00013 2.81075 R7 2.53892 -0.00002 0.00006 0.00000 0.00006 2.53898 R8 2.78440 0.00001 -0.00009 0.00009 -0.00001 2.78439 R9 2.53899 -0.00003 -0.00001 -0.00002 -0.00003 2.53895 R10 2.54504 -0.00002 -0.00003 -0.00001 -0.00002 2.54502 R11 2.05979 0.00000 0.00005 0.00000 0.00005 2.05984 R12 2.05730 0.00000 0.00002 -0.00001 0.00002 2.05731 R13 2.03998 0.00000 -0.00002 0.00000 -0.00002 2.03996 R14 2.04076 0.00000 0.00003 0.00001 0.00004 2.04080 R15 2.04072 0.00001 0.00011 -0.00001 0.00010 2.04082 R16 2.03994 0.00001 0.00005 -0.00001 0.00004 2.03998 A1 2.13173 -0.00001 0.00029 -0.00002 0.00020 2.13192 A2 2.12077 0.00001 -0.00023 0.00004 -0.00016 2.12061 A3 2.03068 0.00000 -0.00006 -0.00002 -0.00004 2.03065 A4 2.10616 0.00001 -0.00002 0.00004 -0.00001 2.10616 A5 2.12948 0.00000 -0.00005 0.00001 -0.00002 2.12945 A6 2.04755 -0.00001 0.00006 -0.00005 0.00003 2.04758 A7 2.04414 0.00000 0.00042 -0.00001 0.00027 2.04441 A8 2.09646 0.00005 -0.00038 0.00023 -0.00008 2.09638 A9 2.14257 -0.00006 -0.00003 -0.00022 -0.00019 2.14239 A10 2.04425 -0.00002 0.00023 0.00001 0.00010 2.04435 A11 2.14248 -0.00004 0.00006 -0.00020 -0.00007 2.14241 A12 2.09644 0.00006 -0.00029 0.00019 -0.00002 2.09642 A13 2.13168 0.00000 0.00038 -0.00002 0.00027 2.13195 A14 2.03075 -0.00001 -0.00014 -0.00003 -0.00012 2.03062 A15 2.12075 0.00001 -0.00023 0.00005 -0.00014 2.12061 A16 2.10614 0.00001 0.00001 0.00004 0.00002 2.10617 A17 2.04755 -0.00001 0.00006 -0.00005 0.00002 2.04757 A18 2.12949 0.00000 -0.00007 0.00001 -0.00004 2.12945 A19 2.15340 0.00000 0.00003 0.00000 0.00003 2.15343 A20 2.15869 -0.00001 -0.00001 -0.00002 -0.00003 2.15866 A21 1.97110 0.00001 -0.00002 0.00002 0.00000 1.97110 A22 2.15849 0.00001 0.00008 0.00005 0.00013 2.15862 A23 2.15321 0.00002 0.00012 0.00006 0.00018 2.15339 A24 1.97149 -0.00003 -0.00020 -0.00011 -0.00031 1.97117 D1 -0.00359 0.00000 0.00069 -0.00012 0.00057 -0.00302 D2 3.13743 0.00000 0.00056 0.00022 0.00078 3.13821 D3 -3.14032 0.00000 -0.00007 -0.00036 -0.00043 -3.14075 D4 0.00069 0.00000 -0.00020 -0.00001 -0.00021 0.00048 D5 0.05238 0.00000 -0.01056 -0.00035 -0.01091 0.04147 D6 -3.08335 0.00000 -0.01178 -0.00010 -0.01188 -3.09523 D7 -3.09383 0.00000 -0.00984 -0.00013 -0.00997 -3.10380 D8 0.05363 0.00000 -0.01106 0.00012 -0.01094 0.04269 D9 -0.02257 0.00001 0.00456 0.00048 0.00504 -0.01752 D10 3.11968 0.00000 0.00460 0.00006 0.00466 3.12434 D11 3.11958 0.00000 0.00469 0.00015 0.00484 3.12442 D12 -0.02136 0.00000 0.00473 -0.00027 0.00445 -0.01691 D13 -0.07411 0.00001 0.01500 0.00048 0.01548 -0.05863 D14 3.06105 0.00001 0.01624 0.00083 0.01707 3.07812 D15 3.06145 0.00000 0.01626 0.00022 0.01648 3.07793 D16 -0.08657 0.00000 0.01749 0.00057 0.01806 -0.06851 D17 -0.00654 0.00000 0.00106 -0.00011 0.00095 -0.00559 D18 3.13331 -0.00002 0.00123 -0.00022 0.00100 3.13431 D19 3.14126 0.00000 -0.00023 0.00015 -0.00008 3.14118 D20 -0.00208 -0.00001 -0.00006 0.00004 -0.00002 -0.00210 D21 0.05245 0.00000 -0.01065 -0.00015 -0.01080 0.04164 D22 -3.09375 0.00000 -0.00976 -0.00018 -0.00994 -3.10369 D23 -3.08289 0.00000 -0.01186 -0.00049 -0.01234 -3.09524 D24 0.05410 0.00000 -0.01097 -0.00052 -0.01149 0.04261 D25 -0.00239 0.00000 0.00057 -0.00020 0.00037 -0.00202 D26 3.14110 0.00000 0.00026 -0.00016 0.00011 3.14121 D27 3.13258 0.00000 0.00185 0.00016 0.00201 3.13459 D28 -0.00711 0.00000 0.00154 0.00020 0.00174 -0.00537 D29 -0.00365 -0.00001 0.00078 -0.00033 0.00045 -0.00320 D30 3.13726 0.00000 0.00074 0.00011 0.00085 3.13811 D31 -3.14040 -0.00001 -0.00015 -0.00030 -0.00046 -3.14086 D32 0.00051 0.00000 -0.00020 0.00014 -0.00005 0.00045 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.039309 0.001800 NO RMS Displacement 0.011250 0.001200 NO Predicted change in Energy=-3.092607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727551 1.431690 0.004159 2 6 0 1.885128 0.743365 0.007950 3 6 0 -0.583856 0.760261 -0.016283 4 6 0 -0.585403 -0.726630 0.022037 5 6 0 0.724602 -1.400741 0.000262 6 6 0 1.883600 -0.714823 -0.004505 7 6 0 -1.712452 1.487045 -0.073233 8 6 0 -1.715449 -1.451051 0.079917 9 1 0 0.712944 2.521582 0.012551 10 1 0 2.852893 1.241888 0.019947 11 1 0 2.850311 -1.215361 -0.017395 12 1 0 0.707729 -2.490596 -0.008221 13 1 0 -2.704203 -1.017409 0.104906 14 1 0 -1.728431 -2.530122 0.107795 15 1 0 -1.723248 2.566131 -0.101075 16 1 0 -2.702130 1.055508 -0.097480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 1.473439 2.469161 0.000000 4 C 2.526363 2.874823 1.487386 0.000000 5 C 2.832435 2.438046 2.526315 1.473436 0.000000 6 C 2.438041 1.458243 2.874779 2.469174 1.346768 7 C 2.441857 3.674538 1.343572 2.485894 3.779410 8 C 3.779442 4.217202 2.485892 1.343555 2.441869 9 H 1.090023 2.129810 2.187413 3.498096 3.922360 10 H 2.133859 1.088687 3.470522 3.961937 3.393155 11 H 3.393148 2.183765 3.961892 3.470525 2.133850 12 H 3.922356 3.441662 3.498047 2.187391 1.090019 13 H 4.217247 4.916470 2.769597 2.140265 3.451753 14 H 4.662461 4.876833 3.485982 2.136926 2.702672 15 H 2.702674 4.044099 2.136953 3.485989 4.662436 16 H 3.451747 4.599074 2.140291 2.769627 4.217251 6 7 8 9 10 6 C 0.000000 7 C 4.217172 0.000000 8 C 3.674550 2.942086 0.000000 9 H 3.441664 2.638214 4.656549 0.000000 10 H 2.183769 4.572872 5.303326 2.493402 0.000000 11 H 1.088684 5.303293 4.572875 4.305111 2.457534 12 H 2.129802 4.656514 2.638222 5.012224 4.305109 13 H 4.599072 2.699554 1.079955 4.920354 5.999413 14 H 4.044094 4.021275 1.079509 5.611515 5.935007 15 H 4.876817 1.079499 4.021265 2.439247 4.765431 16 H 4.916466 1.079942 2.699601 3.718093 5.559389 11 12 13 14 15 11 H 0.000000 12 H 2.493385 0.000000 13 H 5.559386 3.718112 0.000000 14 H 4.765412 2.439241 1.800122 0.000000 15 H 5.934991 5.611484 3.721083 5.100534 0.000000 16 H 5.999405 4.920361 2.082774 3.721151 1.800057 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690248 1.415818 -0.033337 2 6 0 -1.848523 0.728746 -0.022409 3 6 0 0.620466 0.743687 0.002619 4 6 0 0.620515 -0.743690 -0.002708 5 6 0 -0.690185 -1.415831 0.033392 6 6 0 -1.848486 -0.728808 0.022390 7 6 0 1.749775 1.470416 0.043970 8 6 0 1.749849 -1.470355 -0.043965 9 1 0 -0.674527 2.505241 -0.065897 10 1 0 -2.815775 1.227856 -0.045923 11 1 0 -2.815712 -1.227961 0.045920 12 1 0 -0.674426 -2.505246 0.066057 13 1 0 2.739055 -1.038371 -0.078096 14 1 0 1.761745 -2.549792 -0.047893 15 1 0 1.761658 2.549843 0.047873 16 1 0 2.739002 1.038526 0.078255 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2168767 2.3558873 1.3607797 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 186.6688753014 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000055 Ang= -0.01 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) = 0.872908182642E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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 0.000026687 -0.000001121 0.000003944 2 6 -0.000017263 0.000003343 0.000009841 3 6 -0.000016715 0.000064169 -0.000003941 4 6 0.000007251 -0.000042922 -0.000014141 5 6 0.000025502 -0.000005991 0.000012874 6 6 -0.000016210 -0.000001104 -0.000013312 7 6 0.000007861 -0.000027014 -0.000000670 8 6 -0.000007741 0.000017465 0.000001156 9 1 -0.000006640 -0.000007435 -0.000001205 10 1 -0.000003550 -0.000004792 -0.000003303 11 1 -0.000001865 0.000004161 0.000002585 12 1 -0.000005370 0.000003975 0.000001286 13 1 0.000005740 -0.000005765 0.000000542 14 1 -0.000002575 0.000004193 -0.000000642 15 1 0.000002851 0.000000612 -0.000000541 16 1 0.000002038 -0.000001775 0.000005529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064169 RMS 0.000014757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026135 RMS 0.000008055 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -3.53D-07 DEPred=-3.09D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.70D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00008 0.01023 0.01220 0.01566 0.01758 Eigenvalues --- 0.01820 0.01847 0.02180 0.02265 0.02326 Eigenvalues --- 0.02902 0.03839 0.04513 0.15477 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16011 0.16066 Eigenvalues --- 0.16113 0.21764 0.22003 0.22814 0.24995 Eigenvalues --- 0.25479 0.31674 0.32470 0.33918 0.34809 Eigenvalues --- 0.34890 0.34967 0.35292 0.36001 0.36037 Eigenvalues --- 0.36054 0.36610 0.37698 0.51292 0.53060 Eigenvalues --- 0.56415 0.78016 Eigenvalue 1 is 7.70D-05 Eigenvector: D16 D15 D14 D13 D6 1 -0.38215 -0.35684 -0.35360 -0.32829 0.25854 D23 D8 D24 D21 D5 1 0.25824 0.24166 0.23963 0.23362 0.23077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.98567485D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11496 -0.02042 -0.10520 0.09642 -0.08576 Iteration 1 RMS(Cart)= 0.00588598 RMS(Int)= 0.00002524 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00002 0.00001 -0.00005 -0.00002 2.54500 R2 2.78440 0.00000 -0.00002 -0.00003 -0.00006 2.78434 R3 2.05984 -0.00001 0.00002 -0.00002 0.00000 2.05985 R4 2.75568 0.00000 -0.00004 -0.00002 -0.00004 2.75564 R5 2.05732 -0.00001 0.00002 -0.00003 -0.00001 2.05731 R6 2.81075 0.00003 0.00001 0.00008 0.00007 2.81082 R7 2.53898 -0.00003 0.00005 -0.00005 -0.00001 2.53898 R8 2.78439 0.00000 -0.00002 0.00000 -0.00004 2.78435 R9 2.53895 0.00000 -0.00001 0.00003 0.00002 2.53897 R10 2.54502 -0.00001 0.00000 -0.00004 -0.00003 2.54500 R11 2.05984 0.00000 0.00002 -0.00001 0.00001 2.05985 R12 2.05731 0.00000 0.00002 -0.00002 0.00000 2.05732 R13 2.03996 0.00000 -0.00001 0.00000 -0.00001 2.03995 R14 2.04080 0.00000 0.00001 -0.00001 0.00001 2.04080 R15 2.04082 -0.00001 0.00005 -0.00003 0.00001 2.04083 R16 2.03998 0.00000 0.00002 -0.00002 0.00000 2.03998 A1 2.13192 -0.00001 0.00016 -0.00003 0.00007 2.13200 A2 2.12061 0.00001 -0.00012 0.00007 -0.00003 2.12058 A3 2.03065 0.00000 -0.00004 -0.00004 -0.00004 2.03060 A4 2.10616 0.00001 -0.00001 0.00005 0.00002 2.10617 A5 2.12945 0.00000 -0.00002 -0.00001 -0.00001 2.12944 A6 2.04758 -0.00001 0.00003 -0.00004 0.00000 2.04757 A7 2.04441 0.00000 0.00020 -0.00001 0.00010 2.04451 A8 2.09638 0.00002 -0.00018 0.00007 -0.00006 2.09631 A9 2.14239 -0.00002 -0.00002 -0.00006 -0.00003 2.14236 A10 2.04435 0.00000 0.00014 0.00005 0.00009 2.04444 A11 2.14241 -0.00002 0.00002 -0.00009 -0.00002 2.14239 A12 2.09642 0.00002 -0.00015 0.00004 -0.00006 2.09635 A13 2.13195 -0.00001 0.00019 -0.00006 0.00007 2.13202 A14 2.03062 0.00000 -0.00007 0.00000 -0.00004 2.03058 A15 2.12061 0.00001 -0.00012 0.00007 -0.00003 2.12058 A16 2.10617 0.00001 0.00000 0.00004 0.00002 2.10618 A17 2.04757 -0.00001 0.00002 -0.00004 0.00000 2.04757 A18 2.12945 0.00000 -0.00003 0.00000 -0.00001 2.12943 A19 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15342 A20 2.15866 0.00000 0.00001 -0.00001 0.00000 2.15866 A21 1.97110 0.00000 -0.00002 0.00002 0.00001 1.97110 A22 2.15862 0.00000 0.00004 0.00001 0.00005 2.15867 A23 2.15339 0.00000 0.00004 0.00000 0.00004 2.15343 A24 1.97117 0.00000 -0.00008 -0.00001 -0.00009 1.97109 D1 -0.00302 0.00000 0.00033 0.00006 0.00039 -0.00263 D2 3.13821 0.00000 0.00045 -0.00015 0.00030 3.13851 D3 -3.14075 0.00000 -0.00011 0.00010 -0.00001 -3.14076 D4 0.00048 0.00000 0.00002 -0.00011 -0.00009 0.00039 D5 0.04147 0.00000 -0.00519 -0.00044 -0.00564 0.03583 D6 -3.09523 0.00000 -0.00590 -0.00048 -0.00639 -3.10162 D7 -3.10380 0.00000 -0.00478 -0.00048 -0.00526 -3.10906 D8 0.04269 0.00000 -0.00549 -0.00052 -0.00601 0.03668 D9 -0.01752 0.00000 0.00228 0.00005 0.00232 -0.01520 D10 3.12434 0.00000 0.00217 0.00028 0.00245 3.12679 D11 3.12442 0.00000 0.00216 0.00025 0.00241 3.12683 D12 -0.01691 0.00000 0.00205 0.00048 0.00253 -0.01438 D13 -0.05863 0.00000 0.00738 0.00069 0.00806 -0.05057 D14 3.07812 0.00000 0.00800 0.00061 0.00861 3.08673 D15 3.07793 0.00000 0.00811 0.00073 0.00884 3.08676 D16 -0.06851 0.00000 0.00873 0.00065 0.00938 -0.05913 D17 -0.00559 0.00000 0.00053 0.00022 0.00075 -0.00485 D18 3.13431 0.00001 0.00088 0.00015 0.00102 3.13533 D19 3.14118 0.00000 -0.00023 0.00018 -0.00005 3.14113 D20 -0.00210 0.00000 0.00012 0.00010 0.00023 -0.00188 D21 0.04164 0.00000 -0.00522 -0.00062 -0.00584 0.03581 D22 -3.10369 0.00000 -0.00483 -0.00046 -0.00529 -3.10898 D23 -3.09524 0.00000 -0.00582 -0.00054 -0.00637 -3.10161 D24 0.04261 0.00000 -0.00544 -0.00039 -0.00582 0.03679 D25 -0.00202 0.00000 0.00039 -0.00005 0.00034 -0.00169 D26 3.14121 0.00000 -0.00001 0.00008 0.00007 3.14128 D27 3.13459 0.00000 0.00103 -0.00013 0.00090 3.13549 D28 -0.00537 0.00000 0.00064 0.00000 0.00064 -0.00473 D29 -0.00320 0.00000 0.00035 0.00025 0.00059 -0.00261 D30 3.13811 0.00000 0.00046 0.00001 0.00046 3.13857 D31 -3.14086 0.00000 -0.00006 0.00008 0.00002 -3.14084 D32 0.00045 0.00000 0.00005 -0.00016 -0.00011 0.00035 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.020477 0.001800 NO RMS Displacement 0.005886 0.001200 NO Predicted change in Energy=-1.066260D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727669 1.431685 -0.000240 2 6 0 1.885237 0.743380 0.004969 3 6 0 -0.583787 0.760295 -0.015893 4 6 0 -0.585342 -0.726655 0.021522 5 6 0 0.724733 -1.400732 0.004713 6 6 0 1.883717 -0.714828 -0.001542 7 6 0 -1.712568 1.487216 -0.067051 8 6 0 -1.715586 -1.451219 0.073713 9 1 0 0.713105 2.521604 0.003737 10 1 0 2.853009 1.241952 0.013698 11 1 0 2.850441 -1.215412 -0.011181 12 1 0 0.707911 -2.490619 0.000674 13 1 0 -2.704520 -1.017730 0.094070 14 1 0 -1.728640 -2.530304 0.100947 15 1 0 -1.723390 2.566319 -0.094135 16 1 0 -2.702401 1.055785 -0.086671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346757 0.000000 3 C 1.473407 2.469170 0.000000 4 C 2.526441 2.874898 1.487422 0.000000 5 C 2.832423 2.438028 2.526398 1.473417 0.000000 6 C 2.438025 1.458223 2.874851 2.469195 1.346754 7 C 2.441783 3.674600 1.343569 2.485903 3.779660 8 C 3.779695 4.217453 2.485919 1.343565 2.441816 9 H 1.090023 2.129784 2.187355 3.498209 3.922353 10 H 2.133837 1.088684 3.470509 3.962037 3.393143 11 H 3.393141 2.183745 3.961990 3.470528 2.133831 12 H 3.922354 3.441637 3.498172 2.187352 1.090025 13 H 4.217636 4.916840 2.769652 2.140304 3.451731 14 H 4.662731 4.877123 3.486027 2.136958 2.702635 15 H 2.702573 4.044147 2.136946 3.486002 4.662678 16 H 3.451688 4.599176 2.140291 2.769610 4.217591 6 7 8 9 10 6 C 0.000000 7 C 4.217411 0.000000 8 C 3.674631 2.941806 0.000000 9 H 3.441635 2.637965 4.656904 0.000000 10 H 2.183746 4.572873 5.303662 2.493351 0.000000 11 H 1.088684 5.303619 4.572900 4.305080 2.457491 12 H 2.129779 4.656875 2.637996 5.012227 4.305079 13 H 4.599218 2.699016 1.079962 4.920895 5.999896 14 H 4.044203 4.021064 1.079508 5.611893 5.935406 15 H 4.877061 1.079497 4.021050 2.438870 4.765397 16 H 4.916787 1.079947 2.698999 3.717859 5.559434 11 12 13 14 15 11 H 0.000000 12 H 2.493337 0.000000 13 H 5.559474 3.717904 0.000000 14 H 4.765449 2.438937 1.800075 0.000000 15 H 5.935344 5.611848 3.720678 5.100358 0.000000 16 H 5.999841 4.920858 2.081379 3.720679 1.800064 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690354 1.415903 -0.028790 2 6 0 -1.848612 0.728803 -0.019352 3 6 0 0.620419 0.743717 0.002297 4 6 0 0.620495 -0.743698 -0.002287 5 6 0 -0.690265 -1.415934 0.028780 6 6 0 -1.848561 -0.728906 0.019347 7 6 0 1.749907 1.470466 0.037929 8 6 0 1.750033 -1.470362 -0.037939 9 1 0 -0.674692 2.505454 -0.056818 10 1 0 -2.815877 1.228025 -0.039540 11 1 0 -2.815793 -1.228192 0.039576 12 1 0 -0.674541 -2.505483 0.056883 13 1 0 2.739411 -1.038414 -0.067392 14 1 0 1.762014 -2.549799 -0.041340 15 1 0 1.761803 2.549892 0.041192 16 1 0 2.739297 1.038587 0.067534 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171616 2.3558922 1.3606163 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 186.6687911629 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000006 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) = 0.872907064871E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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 0.000025919 0.000010788 -0.000006632 2 6 -0.000003276 0.000001589 -0.000005136 3 6 -0.000023176 0.000024692 0.000005202 4 6 -0.000004315 -0.000019873 -0.000003184 5 6 0.000014405 -0.000018074 0.000002194 6 6 -0.000001395 0.000000462 0.000005079 7 6 -0.000004476 -0.000017257 -0.000000124 8 6 -0.000010618 0.000013101 -0.000003094 9 1 -0.000003683 -0.000002877 0.000003432 10 1 -0.000000286 -0.000003212 0.000002548 11 1 -0.000000020 0.000003289 -0.000001312 12 1 -0.000003190 0.000002921 -0.000000376 13 1 0.000008842 -0.000001335 0.000000025 14 1 0.000002578 0.000003977 0.000000320 15 1 0.000001161 0.000002219 -0.000002623 16 1 0.000001529 -0.000000411 0.000003680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025919 RMS 0.000008969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019935 RMS 0.000005934 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -1.12D-07 DEPred=-1.07D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.46D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00005 0.01021 0.01231 0.01561 0.01752 Eigenvalues --- 0.01808 0.01979 0.02200 0.02277 0.02355 Eigenvalues --- 0.02998 0.03886 0.04523 0.15451 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16054 Eigenvalues --- 0.16289 0.20719 0.22001 0.22489 0.24988 Eigenvalues --- 0.25191 0.31743 0.32242 0.34616 0.34845 Eigenvalues --- 0.34961 0.35006 0.35383 0.36002 0.36043 Eigenvalues --- 0.36067 0.36953 0.38099 0.51306 0.53852 Eigenvalues --- 0.56610 0.76972 Eigenvalue 1 is 5.29D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38370 0.35717 0.35496 0.32842 -0.25989 D6 D24 D8 D5 D21 1 -0.25831 -0.24127 -0.23759 -0.23251 -0.23193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.08859683D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53791 -0.22690 -0.28230 0.02176 -0.05048 Iteration 1 RMS(Cart)= 0.00962386 RMS(Int)= 0.00002766 Iteration 2 RMS(Cart)= 0.00003660 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 0.00002 0.00001 2.54502 R2 2.78434 0.00002 -0.00007 0.00007 -0.00001 2.78433 R3 2.05985 0.00000 0.00002 0.00000 0.00002 2.05986 R4 2.75564 0.00000 -0.00006 0.00002 -0.00002 2.75562 R5 2.05731 0.00000 0.00000 0.00000 0.00001 2.05732 R6 2.81082 0.00001 0.00008 0.00000 0.00007 2.81089 R7 2.53898 -0.00001 0.00003 0.00001 0.00003 2.53901 R8 2.78435 0.00001 -0.00004 0.00004 -0.00001 2.78434 R9 2.53897 -0.00001 -0.00001 0.00003 0.00001 2.53898 R10 2.54500 0.00000 -0.00003 0.00002 0.00001 2.54500 R11 2.05985 0.00000 0.00003 0.00000 0.00002 2.05987 R12 2.05732 0.00000 0.00001 0.00000 0.00001 2.05733 R13 2.03995 0.00000 -0.00001 0.00001 0.00000 2.03995 R14 2.04080 0.00000 0.00002 -0.00001 0.00002 2.04082 R15 2.04083 -0.00001 0.00006 -0.00004 0.00002 2.04085 R16 2.03998 0.00000 0.00002 -0.00002 0.00000 2.03998 A1 2.13200 0.00000 0.00016 -0.00001 0.00011 2.13210 A2 2.12058 0.00001 -0.00011 0.00003 -0.00006 2.12052 A3 2.03060 0.00000 -0.00004 -0.00002 -0.00004 2.03056 A4 2.10617 0.00001 0.00000 0.00003 0.00001 2.10618 A5 2.12944 0.00000 -0.00002 0.00000 -0.00001 2.12943 A6 2.04757 -0.00001 0.00002 -0.00003 0.00000 2.04758 A7 2.04451 0.00000 0.00021 -0.00001 0.00013 2.04463 A8 2.09631 0.00002 -0.00013 0.00001 -0.00008 2.09623 A9 2.14236 -0.00002 -0.00008 0.00000 -0.00004 2.14232 A10 2.04444 0.00001 0.00011 0.00008 0.00012 2.04455 A11 2.14239 -0.00002 -0.00001 -0.00004 -0.00002 2.14237 A12 2.09635 0.00001 -0.00009 -0.00004 -0.00009 2.09626 A13 2.13202 -0.00001 0.00020 -0.00004 0.00011 2.13213 A14 2.03058 0.00000 -0.00009 0.00001 -0.00006 2.03052 A15 2.12058 0.00001 -0.00011 0.00003 -0.00005 2.12052 A16 2.10618 0.00000 0.00001 0.00002 0.00001 2.10619 A17 2.04757 -0.00001 0.00002 -0.00002 0.00000 2.04757 A18 2.12943 0.00000 -0.00003 0.00001 -0.00001 2.12942 A19 2.15342 0.00000 0.00001 -0.00001 0.00001 2.15343 A20 2.15866 0.00000 -0.00001 0.00001 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00008 -0.00003 0.00005 2.15872 A23 2.15343 0.00000 0.00010 -0.00005 0.00005 2.15349 A24 1.97109 0.00000 -0.00019 0.00008 -0.00011 1.97098 D1 -0.00263 0.00000 0.00053 0.00008 0.00062 -0.00201 D2 3.13851 0.00000 0.00053 0.00027 0.00080 3.13931 D3 -3.14076 0.00000 -0.00011 -0.00018 -0.00029 -3.14105 D4 0.00039 0.00000 -0.00011 0.00000 -0.00011 0.00028 D5 0.03583 0.00000 -0.00825 -0.00108 -0.00934 0.02650 D6 -3.10162 0.00000 -0.00919 -0.00119 -0.01038 -3.11200 D7 -3.10906 0.00000 -0.00764 -0.00083 -0.00847 -3.11753 D8 0.03668 0.00000 -0.00858 -0.00094 -0.00952 0.02716 D9 -0.01520 0.00000 0.00358 0.00049 0.00407 -0.01113 D10 3.12679 0.00000 0.00351 0.00041 0.00392 3.13071 D11 3.12683 0.00000 0.00358 0.00031 0.00389 3.13072 D12 -0.01438 0.00000 0.00351 0.00024 0.00374 -0.01063 D13 -0.05057 0.00000 0.01172 0.00149 0.01321 -0.03736 D14 3.08673 0.00000 0.01280 0.00153 0.01432 3.10105 D15 3.08676 0.00000 0.01268 0.00160 0.01429 3.10105 D16 -0.05913 0.00000 0.01376 0.00164 0.01540 -0.04373 D17 -0.00485 0.00000 0.00088 0.00024 0.00112 -0.00373 D18 3.13533 0.00000 0.00107 0.00047 0.00153 3.13686 D19 3.14113 0.00000 -0.00011 0.00012 0.00001 3.14114 D20 -0.00188 0.00000 0.00008 0.00035 0.00043 -0.00145 D21 0.03581 0.00000 -0.00832 -0.00101 -0.00933 0.02648 D22 -3.10898 0.00000 -0.00762 -0.00096 -0.00858 -3.11757 D23 -3.10161 0.00000 -0.00936 -0.00105 -0.01041 -3.11202 D24 0.03679 0.00000 -0.00866 -0.00100 -0.00966 0.02712 D25 -0.00169 0.00000 0.00040 0.00006 0.00046 -0.00122 D26 3.14128 0.00000 0.00007 0.00003 0.00010 3.14138 D27 3.13549 0.00000 0.00151 0.00010 0.00161 3.13709 D28 -0.00473 0.00000 0.00118 0.00007 0.00124 -0.00349 D29 -0.00261 0.00000 0.00060 0.00001 0.00061 -0.00200 D30 3.13857 0.00000 0.00067 0.00009 0.00076 3.13934 D31 -3.14084 0.00000 -0.00014 -0.00004 -0.00018 -3.14101 D32 0.00035 0.00000 -0.00007 0.00004 -0.00002 0.00032 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.033563 0.001800 NO RMS Displacement 0.009624 0.001200 NO Predicted change in Energy=-1.080201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727840 1.431658 -0.007521 2 6 0 1.885422 0.743383 -0.000005 3 6 0 -0.583717 0.760337 -0.015160 4 6 0 -0.585280 -0.726684 0.020794 5 6 0 0.724902 -1.400689 0.011973 6 6 0 1.883899 -0.714824 0.003394 7 6 0 -1.712758 1.487488 -0.056919 8 6 0 -1.715776 -1.451484 0.063567 9 1 0 0.713348 2.521590 -0.010648 10 1 0 2.853206 1.242004 0.003525 11 1 0 2.850640 -1.215465 -0.001030 12 1 0 0.708148 -2.490594 0.015146 13 1 0 -2.704953 -1.018231 0.076309 14 1 0 -1.728915 -2.530597 0.089739 15 1 0 -1.723623 2.566617 -0.082861 16 1 0 -2.702796 1.056228 -0.068974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346765 0.000000 3 C 1.473401 2.469244 0.000000 4 C 2.526564 2.875048 1.487457 0.000000 5 C 2.832416 2.438031 2.526510 1.473410 0.000000 6 C 2.438028 1.458212 2.874991 2.469269 1.346758 7 C 2.441736 3.674756 1.343587 2.485922 3.780014 8 C 3.780056 4.217833 2.485942 1.343572 2.441752 9 H 1.090033 2.129763 2.187330 3.498387 3.922362 10 H 2.133840 1.088687 3.470561 3.962224 3.393166 11 H 3.393166 2.183742 3.962171 3.470580 2.133831 12 H 3.922366 3.441629 3.498340 2.187319 1.090038 13 H 4.218181 4.917383 2.769714 2.140350 3.451713 14 H 4.663107 4.877544 3.486076 2.136997 2.702584 15 H 2.702495 4.044287 2.136965 3.486030 4.663024 16 H 3.451664 4.599389 2.140314 2.769605 4.218070 6 7 8 9 10 6 C 0.000000 7 C 4.217791 0.000000 8 C 3.674773 2.941443 0.000000 9 H 3.441622 2.637707 4.657411 0.000000 10 H 2.183743 4.572958 5.304157 2.493298 0.000000 11 H 1.088690 5.304119 4.572968 4.305076 2.457474 12 H 2.129762 4.657372 2.637708 5.012253 4.305077 13 H 4.599450 2.698302 1.079973 4.921655 6.000591 14 H 4.044368 4.020793 1.079510 5.612426 5.935974 15 H 4.877450 1.079495 4.020776 2.438457 4.765441 16 H 4.917280 1.079956 2.698221 3.717624 5.559580 11 12 13 14 15 11 H 0.000000 12 H 2.493288 0.000000 13 H 5.559631 3.717641 0.000000 14 H 4.765515 2.438533 1.800022 0.000000 15 H 5.935884 5.612352 3.720146 5.100138 0.000000 16 H 6.000488 4.921541 2.079542 3.720074 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690505 1.416028 -0.021282 2 6 0 -1.848767 0.728892 -0.014268 3 6 0 0.620381 0.743746 0.001683 4 6 0 0.620483 -0.743707 -0.001687 5 6 0 -0.690372 -1.416069 0.021276 6 6 0 -1.848691 -0.729041 0.014279 7 6 0 1.750124 1.470528 0.028037 8 6 0 1.750279 -1.470380 -0.028037 9 1 0 -0.674933 2.505752 -0.042026 10 1 0 -2.816054 1.228266 -0.029178 11 1 0 -2.815929 -1.228514 0.029212 12 1 0 -0.674698 -2.505797 0.041988 13 1 0 2.739891 -1.038483 -0.049797 14 1 0 1.762358 -2.549820 -0.030556 15 1 0 1.762049 2.549955 0.030338 16 1 0 2.739728 1.038663 0.050005 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175205 2.3558252 1.3603728 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 186.6675009238 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000006 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) = 0.872905905632E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000029052 0.000005247 -0.000002549 2 6 -0.000013345 0.000000086 0.000002478 3 6 -0.000028043 0.000005914 0.000000185 4 6 -0.000000393 0.000004354 -0.000005270 5 6 0.000016677 -0.000017093 0.000009384 6 6 -0.000007545 0.000002449 -0.000003627 7 6 0.000003744 -0.000017131 0.000003591 8 6 -0.000019419 0.000003986 -0.000001860 9 1 -0.000002698 -0.000004123 0.000001226 10 1 -0.000001810 -0.000003735 0.000000547 11 1 -0.000002338 0.000004350 -0.000000274 12 1 -0.000000973 0.000005251 -0.000002651 13 1 0.000013807 0.000003185 0.000000376 14 1 0.000008663 0.000004894 -0.000000291 15 1 0.000001206 0.000001639 -0.000005162 16 1 0.000003415 0.000000727 0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029052 RMS 0.000008948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015092 RMS 0.000005561 Search for a local minimum. Step number 15 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.16D-07 DEPred=-1.08D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.02D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00004 0.00788 0.01235 0.01562 0.01770 Eigenvalues --- 0.01824 0.02002 0.02214 0.02286 0.02365 Eigenvalues --- 0.03076 0.03804 0.04290 0.15384 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16059 Eigenvalues --- 0.16719 0.20024 0.22001 0.22473 0.25003 Eigenvalues --- 0.25212 0.31741 0.32198 0.34728 0.34885 Eigenvalues --- 0.34966 0.35057 0.35398 0.36009 0.36050 Eigenvalues --- 0.36068 0.37024 0.38773 0.51333 0.53951 Eigenvalues --- 0.56734 0.73290 Eigenvalue 1 is 4.03D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38374 0.35614 0.35581 0.32821 -0.26010 D6 D24 D8 D21 D5 1 -0.25850 -0.23944 -0.23927 -0.23294 -0.23166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.06393557D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.85169 -0.10109 -0.63531 -0.21037 0.09509 Iteration 1 RMS(Cart)= 0.01257573 RMS(Int)= 0.00003781 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 -0.00001 -0.00001 -0.00001 -0.00002 2.54500 R2 2.78433 0.00001 -0.00004 0.00004 0.00000 2.78432 R3 2.05986 0.00000 0.00001 -0.00001 0.00001 2.05987 R4 2.75562 0.00000 -0.00005 -0.00001 -0.00004 2.75558 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81089 -0.00001 0.00010 -0.00007 0.00002 2.81091 R7 2.53901 -0.00002 0.00002 -0.00002 0.00000 2.53901 R8 2.78434 0.00001 -0.00002 0.00003 0.00000 2.78434 R9 2.53898 -0.00001 0.00004 -0.00003 0.00002 2.53900 R10 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54499 R11 2.05987 -0.00001 0.00003 -0.00002 0.00001 2.05988 R12 2.05733 0.00000 0.00000 -0.00001 0.00000 2.05733 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04082 0.00000 0.00002 -0.00001 0.00001 2.04083 R15 2.04085 -0.00001 0.00001 -0.00001 -0.00001 2.04085 R16 2.03998 -0.00001 -0.00001 0.00000 -0.00001 2.03997 A1 2.13210 0.00000 0.00012 -0.00001 0.00008 2.13218 A2 2.12052 0.00001 -0.00005 0.00000 -0.00004 2.12049 A3 2.03056 0.00000 -0.00007 0.00001 -0.00004 2.03051 A4 2.10618 0.00001 0.00003 0.00001 0.00002 2.10620 A5 2.12943 0.00000 -0.00002 0.00000 -0.00001 2.12942 A6 2.04758 -0.00001 -0.00001 -0.00001 -0.00002 2.04756 A7 2.04463 0.00000 0.00014 0.00001 0.00009 2.04472 A8 2.09623 0.00001 -0.00008 -0.00001 -0.00006 2.09617 A9 2.14232 -0.00001 -0.00006 0.00000 -0.00003 2.14229 A10 2.04455 0.00001 0.00016 0.00002 0.00013 2.04468 A11 2.14237 -0.00001 -0.00005 -0.00002 -0.00004 2.14232 A12 2.09626 0.00001 -0.00011 0.00000 -0.00008 2.09618 A13 2.13213 -0.00001 0.00011 -0.00001 0.00006 2.13220 A14 2.03052 0.00000 -0.00006 0.00002 -0.00003 2.03049 A15 2.12052 0.00001 -0.00004 0.00000 -0.00003 2.12049 A16 2.10619 0.00000 0.00002 0.00000 0.00002 2.10621 A17 2.04757 -0.00001 -0.00001 -0.00001 -0.00001 2.04756 A18 2.12942 0.00000 -0.00001 0.00001 0.00000 2.12942 A19 2.15343 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15865 A21 1.97110 0.00000 0.00001 0.00000 0.00000 1.97111 A22 2.15872 -0.00001 0.00007 -0.00005 0.00002 2.15873 A23 2.15349 -0.00001 0.00006 -0.00005 0.00001 2.15350 A24 1.97098 0.00001 -0.00013 0.00010 -0.00003 1.97095 D1 -0.00201 0.00000 0.00080 0.00009 0.00089 -0.00113 D2 3.13931 0.00000 0.00090 0.00011 0.00100 3.14032 D3 -3.14105 0.00000 -0.00026 0.00000 -0.00026 -3.14131 D4 0.00028 0.00000 -0.00016 0.00002 -0.00015 0.00013 D5 0.02650 0.00000 -0.01164 -0.00057 -0.01221 0.01429 D6 -3.11200 0.00000 -0.01296 -0.00067 -0.01363 -3.12562 D7 -3.11753 0.00000 -0.01063 -0.00048 -0.01112 -3.12865 D8 0.02716 0.00000 -0.01195 -0.00058 -0.01253 0.01463 D9 -0.01113 0.00000 0.00498 0.00017 0.00515 -0.00598 D10 3.13071 0.00000 0.00491 0.00012 0.00503 3.13574 D11 3.13072 0.00000 0.00488 0.00015 0.00504 3.13575 D12 -0.01063 0.00000 0.00481 0.00011 0.00492 -0.00571 D13 -0.03736 0.00000 0.01650 0.00077 0.01727 -0.02008 D14 3.10105 0.00000 0.01789 0.00083 0.01873 3.11978 D15 3.10105 0.00000 0.01785 0.00088 0.01873 3.11978 D16 -0.04373 0.00000 0.01924 0.00094 0.02018 -0.02355 D17 -0.00373 0.00000 0.00151 0.00020 0.00172 -0.00201 D18 3.13686 0.00000 0.00195 0.00019 0.00215 3.13901 D19 3.14114 0.00000 0.00013 0.00009 0.00022 3.14136 D20 -0.00145 0.00000 0.00057 0.00008 0.00065 -0.00080 D21 0.02648 0.00000 -0.01172 -0.00056 -0.01228 0.01420 D22 -3.11757 0.00000 -0.01072 -0.00040 -0.01112 -3.12868 D23 -3.11202 0.00000 -0.01308 -0.00062 -0.01370 -3.12571 D24 0.02712 0.00000 -0.01207 -0.00046 -0.01253 0.01459 D25 -0.00122 0.00000 0.00052 0.00004 0.00056 -0.00066 D26 3.14138 0.00000 0.00009 0.00003 0.00012 3.14151 D27 3.13709 0.00000 0.00195 0.00011 0.00206 3.13915 D28 -0.00349 0.00000 0.00152 0.00010 0.00162 -0.00187 D29 -0.00200 0.00000 0.00088 0.00008 0.00097 -0.00103 D30 3.13934 0.00000 0.00096 0.00013 0.00109 3.14043 D31 -3.14101 0.00000 -0.00017 -0.00009 -0.00026 -3.14127 D32 0.00032 0.00000 -0.00010 -0.00004 -0.00014 0.00019 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.043976 0.001800 NO RMS Displacement 0.012576 0.001200 NO Predicted change in Energy=-5.784444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727981 1.431556 -0.017012 2 6 0 1.885555 0.743327 -0.006438 3 6 0 -0.583664 0.760373 -0.014205 4 6 0 -0.585214 -0.726703 0.019853 5 6 0 0.725054 -1.400594 0.021515 6 6 0 1.884043 -0.714774 0.009828 7 6 0 -1.712919 1.487797 -0.043652 8 6 0 -1.715940 -1.451785 0.050288 9 1 0 0.713544 2.521425 -0.029473 10 1 0 2.853352 1.241924 -0.009722 11 1 0 2.850804 -1.215387 0.012165 12 1 0 0.708359 -2.490435 0.034025 13 1 0 -2.705297 -1.018774 0.053079 14 1 0 -1.729128 -2.530926 0.075074 15 1 0 -1.723816 2.566957 -0.068293 16 1 0 -2.703127 1.056755 -0.045703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 1.473399 2.469290 0.000000 4 C 2.526642 2.875131 1.487467 0.000000 5 C 2.832413 2.438019 2.526617 1.473409 0.000000 6 C 2.438018 1.458192 2.875102 2.469306 1.346751 7 C 2.441693 3.674866 1.343589 2.485913 3.780312 8 C 3.780335 4.218116 2.485931 1.343581 2.441700 9 H 1.090036 2.129736 2.187301 3.498506 3.922367 10 H 2.133826 1.088687 3.470588 3.962335 3.393158 11 H 3.393160 2.183715 3.962309 3.470604 2.133823 12 H 3.922372 3.441604 3.498485 2.187300 1.090041 13 H 4.218581 4.917770 2.769697 2.140365 3.451680 14 H 4.663381 4.877838 3.486073 2.137009 2.702504 15 H 2.702420 4.044381 2.136965 3.486026 4.663313 16 H 3.451637 4.599542 2.140318 2.769580 4.218472 6 7 8 9 10 6 C 0.000000 7 C 4.218094 0.000000 8 C 3.674873 2.941085 0.000000 9 H 3.441598 2.637482 4.657806 0.000000 10 H 2.183714 4.573011 5.304535 2.493249 0.000000 11 H 1.088690 5.304516 4.573017 4.305041 2.457410 12 H 2.129739 4.657784 2.637476 5.012265 4.305044 13 H 4.599601 2.697604 1.079970 4.922225 6.001106 14 H 4.044461 4.020509 1.079506 5.612827 5.936388 15 H 4.877756 1.079496 4.020499 2.438094 4.765460 16 H 4.917675 1.079960 2.697504 3.717414 5.559679 11 12 13 14 15 11 H 0.000000 12 H 2.493250 0.000000 13 H 5.559729 3.717418 0.000000 14 H 4.765540 2.438169 1.799998 0.000000 15 H 5.936308 5.612767 3.719610 5.099901 0.000000 16 H 6.001011 4.922108 2.077879 3.719505 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690600 1.416144 -0.011473 2 6 0 -1.848861 0.729000 -0.007665 3 6 0 0.620370 0.743752 0.000895 4 6 0 0.620440 -0.743713 -0.000906 5 6 0 -0.690504 -1.416177 0.011428 6 6 0 -1.848808 -0.729111 0.007693 7 6 0 1.750343 1.470519 0.015093 8 6 0 1.750449 -1.470411 -0.015077 9 1 0 -0.675073 2.506012 -0.022641 10 1 0 -2.816157 1.228515 -0.015650 11 1 0 -2.816071 -1.228694 0.015756 12 1 0 -0.674900 -2.506049 0.022563 13 1 0 2.740243 -1.038547 -0.026792 14 1 0 1.762563 -2.549847 -0.016449 15 1 0 1.762314 2.549948 0.016331 16 1 0 2.740116 1.038637 0.026957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178832 2.3557924 1.3601829 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 186.6672032710 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000006 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) = 0.872905091827E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015108 0.000009543 -0.000003026 2 6 -0.000005220 -0.000000332 0.000000972 3 6 -0.000014705 -0.000009383 0.000000131 4 6 0.000000108 0.000009409 0.000000154 5 6 0.000005609 -0.000015370 0.000001742 6 6 -0.000001514 0.000001233 -0.000002098 7 6 -0.000001123 -0.000004488 -0.000000319 8 6 -0.000017890 -0.000004851 0.000001272 9 1 -0.000001177 -0.000002127 0.000001123 10 1 -0.000000194 -0.000001577 0.000001248 11 1 -0.000001258 0.000002206 0.000000780 12 1 -0.000000161 0.000004013 -0.000001007 13 1 0.000010511 0.000005854 -0.000000771 14 1 0.000009858 0.000002753 -0.000001105 15 1 -0.000000095 0.000001569 -0.000002145 16 1 0.000002147 0.000001549 0.000003049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017890 RMS 0.000005961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013214 RMS 0.000003298 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -8.14D-08 DEPred=-5.78D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.26D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00003 0.00746 0.01236 0.01570 0.01733 Eigenvalues --- 0.01800 0.01958 0.02213 0.02264 0.02371 Eigenvalues --- 0.03030 0.03150 0.03856 0.15411 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16061 Eigenvalues --- 0.16959 0.20590 0.22001 0.22647 0.25014 Eigenvalues --- 0.25126 0.31744 0.32293 0.34739 0.34899 Eigenvalues --- 0.34966 0.35131 0.35422 0.36010 0.36051 Eigenvalues --- 0.36078 0.37024 0.38568 0.51329 0.54068 Eigenvalues --- 0.56836 0.75538 Eigenvalue 1 is 2.53D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.38413 0.35626 0.35607 0.32820 -0.25974 D6 D24 D8 D21 D5 1 -0.25956 -0.23958 -0.23850 -0.23246 -0.23246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.48254317D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.80199 -0.46088 -0.54908 0.06537 0.14260 Iteration 1 RMS(Cart)= 0.01078087 RMS(Int)= 0.00002767 Iteration 2 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 -0.00001 -0.00001 2.54499 R2 2.78432 0.00001 0.00001 0.00001 0.00002 2.78434 R3 2.05987 0.00000 0.00001 -0.00001 0.00000 2.05987 R4 2.75558 0.00000 -0.00002 0.00000 -0.00001 2.75557 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81091 -0.00001 0.00000 -0.00001 -0.00001 2.81089 R7 2.53901 0.00000 0.00001 0.00001 0.00002 2.53903 R8 2.78434 0.00001 0.00000 0.00001 0.00000 2.78434 R9 2.53900 0.00000 0.00002 0.00001 0.00003 2.53903 R10 2.54499 0.00000 0.00000 -0.00001 0.00000 2.54499 R11 2.05988 0.00000 0.00000 -0.00001 -0.00001 2.05987 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04083 R15 2.04085 -0.00001 -0.00001 0.00000 -0.00002 2.04083 R16 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 A1 2.13218 0.00000 0.00006 -0.00001 0.00002 2.13221 A2 2.12049 0.00000 -0.00002 0.00000 0.00000 2.12048 A3 2.03051 0.00000 -0.00004 0.00001 -0.00002 2.03050 A4 2.10620 0.00000 0.00002 0.00001 0.00002 2.10622 A5 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A6 2.04756 0.00000 -0.00001 0.00000 -0.00001 2.04755 A7 2.04472 0.00000 0.00006 0.00001 0.00003 2.04475 A8 2.09617 0.00000 -0.00005 -0.00003 -0.00006 2.09611 A9 2.14229 0.00000 0.00000 0.00002 0.00003 2.14232 A10 2.04468 0.00001 0.00011 0.00000 0.00007 2.04476 A11 2.14232 -0.00001 -0.00003 0.00001 0.00000 2.14233 A12 2.09618 0.00000 -0.00008 -0.00001 -0.00007 2.09610 A13 2.13220 -0.00001 0.00004 -0.00001 0.00000 2.13220 A14 2.03049 0.00000 -0.00002 0.00001 0.00000 2.03050 A15 2.12049 0.00000 -0.00002 0.00000 -0.00001 2.12049 A16 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A17 2.04756 0.00000 -0.00001 0.00000 -0.00001 2.04755 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15865 0.00000 0.00000 0.00000 0.00001 2.15866 A21 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A22 2.15873 -0.00001 0.00000 -0.00004 -0.00003 2.15870 A23 2.15350 -0.00001 0.00000 -0.00004 -0.00004 2.15346 A24 1.97095 0.00001 0.00000 0.00007 0.00008 1.97103 D1 -0.00113 0.00000 0.00076 0.00005 0.00081 -0.00032 D2 3.14032 0.00000 0.00090 0.00000 0.00091 3.14122 D3 -3.14131 0.00000 -0.00025 0.00000 -0.00024 -3.14155 D4 0.00013 0.00000 -0.00010 -0.00004 -0.00015 -0.00001 D5 0.01429 0.00000 -0.01025 -0.00025 -0.01049 0.00379 D6 -3.12562 0.00000 -0.01144 -0.00028 -0.01172 -3.13734 D7 -3.12865 0.00000 -0.00929 -0.00020 -0.00949 -3.13814 D8 0.01463 0.00000 -0.01049 -0.00023 -0.01072 0.00391 D9 -0.00598 0.00000 0.00431 0.00010 0.00442 -0.00157 D10 3.13574 0.00000 0.00420 0.00016 0.00436 3.14009 D11 3.13575 0.00000 0.00418 0.00015 0.00432 3.14008 D12 -0.00571 0.00000 0.00406 0.00020 0.00426 -0.00145 D13 -0.02008 0.00000 0.01447 0.00029 0.01477 -0.00532 D14 3.11978 0.00000 0.01568 0.00037 0.01605 3.13583 D15 3.11978 0.00000 0.01571 0.00032 0.01603 3.13581 D16 -0.02355 0.00000 0.01691 0.00040 0.01731 -0.00624 D17 -0.00201 0.00000 0.00147 0.00002 0.00149 -0.00053 D18 3.13901 0.00000 0.00189 0.00002 0.00191 3.14092 D19 3.14136 0.00000 0.00020 -0.00001 0.00019 3.14155 D20 -0.00080 0.00000 0.00062 -0.00001 0.00061 -0.00019 D21 0.01420 0.00000 -0.01028 -0.00016 -0.01044 0.00376 D22 -3.12868 0.00000 -0.00932 -0.00019 -0.00952 -3.13820 D23 -3.12571 0.00000 -0.01145 -0.00023 -0.01168 -3.13740 D24 0.01459 0.00000 -0.01050 -0.00027 -0.01077 0.00383 D25 -0.00066 0.00000 0.00048 -0.00001 0.00048 -0.00018 D26 3.14151 0.00000 0.00010 -0.00006 0.00004 3.14155 D27 3.13915 0.00000 0.00172 0.00007 0.00180 3.14095 D28 -0.00187 0.00000 0.00134 0.00002 0.00136 -0.00050 D29 -0.00103 0.00000 0.00080 -0.00004 0.00075 -0.00028 D30 3.14043 0.00000 0.00092 -0.00010 0.00081 3.14124 D31 -3.14127 0.00000 -0.00021 -0.00001 -0.00021 -3.14149 D32 0.00019 0.00000 -0.00009 -0.00007 -0.00015 0.00003 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.037821 0.001800 NO RMS Displacement 0.010781 0.001200 NO Predicted change in Energy=-1.506052D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728020 1.431421 -0.025182 2 6 0 1.885587 0.743232 -0.011953 3 6 0 -0.583663 0.760390 -0.013405 4 6 0 -0.585193 -0.726716 0.019049 5 6 0 0.725102 -1.400477 0.029648 6 6 0 1.884085 -0.714697 0.015339 7 6 0 -1.712979 1.488085 -0.032289 8 6 0 -1.715997 -1.452070 0.038927 9 1 0 0.713600 2.521171 -0.045625 10 1 0 2.853391 1.241745 -0.021046 11 1 0 2.850859 -1.215220 0.023548 12 1 0 0.708432 -2.490194 0.050165 13 1 0 -2.705412 -1.019242 0.033192 14 1 0 -1.729125 -2.531233 0.062484 15 1 0 -1.723853 2.567272 -0.055832 16 1 0 -2.703266 1.057270 -0.025689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 1.473409 2.469310 0.000000 4 C 2.526666 2.875146 1.487460 0.000000 5 C 2.832431 2.438021 2.526671 1.473412 0.000000 6 C 2.438022 1.458186 2.875149 2.469310 1.346751 7 C 2.441667 3.674901 1.343597 2.485936 3.780459 8 C 3.780456 4.218216 2.485939 1.343596 2.441662 9 H 1.090037 2.129731 2.187300 3.498545 3.922388 10 H 2.133821 1.088688 3.470605 3.962361 3.393158 11 H 3.393159 2.183700 3.962365 3.470607 2.133822 12 H 3.922388 3.441599 3.498549 2.187302 1.090038 13 H 4.218722 4.917889 2.769672 2.140350 3.451635 14 H 4.663461 4.877890 3.486061 2.136995 2.702391 15 H 2.702365 4.044392 2.136974 3.486045 4.663445 16 H 3.451625 4.599607 2.140329 2.769628 4.218684 6 7 8 9 10 6 C 0.000000 7 C 4.218220 0.000000 8 C 3.674896 2.941018 0.000000 9 H 3.441597 2.637372 4.657975 0.000000 10 H 2.183700 4.573023 5.304671 2.493238 0.000000 11 H 1.088689 5.304676 4.573019 4.305029 2.457371 12 H 2.129733 4.657975 2.637363 5.012284 4.305031 13 H 4.599625 2.697387 1.079961 4.922437 6.001274 14 H 4.044417 4.020467 1.079500 5.612965 5.936479 15 H 4.877868 1.079498 4.020466 2.437911 4.765437 16 H 4.917859 1.079960 2.697343 3.717308 5.559720 11 12 13 14 15 11 H 0.000000 12 H 2.493243 0.000000 13 H 5.559734 3.717300 0.000000 14 H 4.765465 2.437933 1.800031 0.000000 15 H 5.936458 5.612950 3.719471 5.099880 0.000000 16 H 6.001245 4.922392 2.077348 3.719419 1.800073 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690597 1.416209 -0.003042 2 6 0 -1.848869 0.729081 -0.002020 3 6 0 0.620396 0.743736 0.000230 4 6 0 0.620403 -0.743724 -0.000244 5 6 0 -0.690584 -1.416215 0.003026 6 6 0 -1.848862 -0.729099 0.002039 7 6 0 1.750456 1.470512 0.003998 8 6 0 1.750465 -1.470495 -0.003988 9 1 0 -0.675059 2.506132 -0.006027 10 1 0 -2.816160 1.228666 -0.004104 11 1 0 -2.816150 -1.228692 0.004136 12 1 0 -0.675031 -2.506138 0.005949 13 1 0 2.740325 -1.038658 -0.007092 14 1 0 1.762487 -2.549928 -0.004331 15 1 0 1.762436 2.549944 0.004339 16 1 0 2.740300 1.038641 0.007130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179489 2.3558040 1.3601062 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 186.6669039599 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 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) = 0.872904821815E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000006835 0.000005826 0.000000364 2 6 -0.000002141 0.000000075 -0.000001511 3 6 -0.000009282 -0.000001624 -0.000000100 4 6 -0.000009485 -0.000001669 -0.000001122 5 6 0.000005258 -0.000005046 0.000002390 6 6 -0.000001443 -0.000000192 0.000001266 7 6 0.000002406 -0.000007705 0.000000588 8 6 -0.000002749 0.000004928 -0.000000363 9 1 -0.000000339 -0.000002085 -0.000000698 10 1 0.000000083 -0.000000513 0.000001352 11 1 -0.000000313 0.000000643 -0.000001294 12 1 -0.000000202 0.000002558 -0.000001038 13 1 0.000004255 0.000003621 -0.000000030 14 1 0.000004916 0.000000487 0.000000150 15 1 0.000000183 0.000000019 -0.000000371 16 1 0.000002019 0.000000677 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009485 RMS 0.000003253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010287 RMS 0.000002524 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -2.70D-08 DEPred=-1.51D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 4.50D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00002 0.00721 0.01238 0.01550 0.01729 Eigenvalues --- 0.01808 0.01947 0.02215 0.02260 0.02336 Eigenvalues --- 0.02531 0.03115 0.03839 0.14623 0.15830 Eigenvalues --- 0.16000 0.16000 0.16006 0.16011 0.16035 Eigenvalues --- 0.16164 0.20724 0.21415 0.22001 0.24127 Eigenvalues --- 0.25018 0.31736 0.32381 0.34232 0.34838 Eigenvalues --- 0.34956 0.35125 0.35247 0.35457 0.36013 Eigenvalues --- 0.36057 0.36074 0.37322 0.51254 0.54182 Eigenvalues --- 0.56959 0.70860 Eigenvalue 1 is 1.58D-05 Eigenvector: D16 D15 D14 D13 D6 1 -0.38459 -0.35652 -0.35621 -0.32815 0.26028 D23 D8 D24 D21 D5 1 0.26016 0.23947 0.23858 0.23288 0.23270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.07328113D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90319 0.59212 -0.59768 -0.04877 0.15114 Iteration 1 RMS(Cart)= 0.00330055 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R2 2.78434 0.00001 0.00001 0.00001 0.00001 2.78435 R3 2.05987 0.00000 0.00000 -0.00001 0.00000 2.05987 R4 2.75557 0.00000 -0.00001 0.00001 0.00000 2.75557 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81089 -0.00001 -0.00001 0.00000 -0.00001 2.81088 R7 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R8 2.78434 0.00000 0.00001 0.00001 0.00001 2.78435 R9 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05987 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 -0.00001 2.04083 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13221 0.00000 0.00002 -0.00001 0.00000 2.13220 A2 2.12048 0.00000 -0.00001 0.00001 0.00001 2.12049 A3 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A4 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A5 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A6 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A7 2.04475 0.00000 0.00002 0.00001 0.00001 2.04476 A8 2.09611 0.00000 -0.00001 0.00000 0.00001 2.09612 A9 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A10 2.04476 0.00000 0.00003 0.00000 0.00001 2.04476 A11 2.14233 -0.00001 -0.00002 -0.00001 -0.00002 2.14231 A12 2.09610 0.00000 -0.00002 0.00001 0.00001 2.09611 A13 2.13220 0.00000 0.00001 0.00000 -0.00001 2.13220 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 -0.00001 0.00000 0.00000 2.12049 A16 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15870 0.00000 0.00000 -0.00002 -0.00002 2.15868 A23 2.15346 0.00000 0.00000 -0.00002 -0.00002 2.15344 A24 1.97103 0.00001 0.00000 0.00003 0.00004 1.97106 D1 -0.00032 0.00000 0.00024 0.00002 0.00026 -0.00005 D2 3.14122 0.00000 0.00028 0.00003 0.00031 3.14154 D3 -3.14155 0.00000 -0.00007 0.00003 -0.00005 3.14159 D4 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 D5 0.00379 0.00000 -0.00322 0.00000 -0.00322 0.00057 D6 -3.13734 0.00000 -0.00359 -0.00002 -0.00361 -3.14095 D7 -3.13814 0.00000 -0.00292 -0.00001 -0.00293 -3.14107 D8 0.00391 0.00000 -0.00329 -0.00003 -0.00332 0.00059 D9 -0.00157 0.00000 0.00135 -0.00002 0.00133 -0.00024 D10 3.14009 0.00000 0.00130 -0.00003 0.00127 3.14137 D11 3.14008 0.00000 0.00131 -0.00003 0.00128 3.14136 D12 -0.00145 0.00000 0.00126 -0.00004 0.00122 -0.00023 D13 -0.00532 0.00000 0.00455 -0.00002 0.00453 -0.00078 D14 3.13583 0.00000 0.00495 -0.00004 0.00491 3.14073 D15 3.13581 0.00000 0.00493 0.00000 0.00493 3.14074 D16 -0.00624 0.00000 0.00533 -0.00002 0.00531 -0.00093 D17 -0.00053 0.00000 0.00048 -0.00002 0.00046 -0.00007 D18 3.14092 0.00000 0.00057 0.00001 0.00058 3.14150 D19 3.14155 0.00000 0.00010 -0.00005 0.00005 -3.14159 D20 -0.00019 0.00000 0.00018 -0.00001 0.00017 -0.00002 D21 0.00376 0.00000 -0.00324 0.00002 -0.00322 0.00054 D22 -3.13820 0.00000 -0.00291 0.00001 -0.00290 -3.14110 D23 -3.13740 0.00000 -0.00362 0.00004 -0.00358 -3.14098 D24 0.00383 0.00000 -0.00329 0.00003 -0.00327 0.00056 D25 -0.00018 0.00000 0.00013 0.00003 0.00017 -0.00002 D26 3.14155 0.00000 0.00004 0.00000 0.00004 3.14159 D27 3.14095 0.00000 0.00054 0.00001 0.00055 3.14150 D28 -0.00050 0.00000 0.00045 -0.00002 0.00042 -0.00008 D29 -0.00028 0.00000 0.00025 0.00000 0.00025 -0.00003 D30 3.14124 0.00000 0.00031 0.00000 0.00032 3.14156 D31 -3.14149 0.00000 -0.00009 0.00002 -0.00008 -3.14156 D32 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011585 0.001800 NO RMS Displacement 0.003301 0.001200 NO Predicted change in Energy=-2.534681D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728025 1.431373 -0.027689 2 6 0 1.885590 0.743198 -0.013634 3 6 0 -0.583662 0.760390 -0.013166 4 6 0 -0.585191 -0.726722 0.018798 5 6 0 0.725110 -1.400433 0.032151 6 6 0 1.884090 -0.714666 0.017032 7 6 0 -1.712987 1.488140 -0.028805 8 6 0 -1.716007 -1.452127 0.035447 9 1 0 0.713602 2.521072 -0.050599 10 1 0 2.853396 1.241672 -0.024470 11 1 0 2.850868 -1.215149 0.026988 12 1 0 0.708441 -2.490098 0.055108 13 1 0 -2.705413 -1.019326 0.027084 14 1 0 -1.729132 -2.531297 0.058650 15 1 0 -1.723872 2.567335 -0.052006 16 1 0 -2.703271 1.057373 -0.019558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 1.473415 2.469312 0.000000 4 C 2.526672 2.875148 1.487456 0.000000 5 C 2.832440 2.438025 2.526677 1.473416 0.000000 6 C 2.438026 1.458187 2.875152 2.469311 1.346751 7 C 2.441672 3.674905 1.343592 2.485921 3.780462 8 C 3.780457 4.218218 2.485920 1.343591 2.441667 9 H 1.090035 2.129732 2.187303 3.498548 3.922395 10 H 2.133822 1.088688 3.470609 3.962364 3.393159 11 H 3.393159 2.183697 3.962368 3.470609 2.133823 12 H 3.922394 3.441600 3.498552 2.187304 1.090034 13 H 4.218699 4.917871 2.769627 2.140333 3.451631 14 H 4.663457 4.877885 3.486038 2.136979 2.702380 15 H 2.702370 4.044400 2.136969 3.486032 4.663452 16 H 3.451628 4.599608 2.140323 2.769608 4.218683 6 7 8 9 10 6 C 0.000000 7 C 4.218224 0.000000 8 C 3.674900 2.940970 0.000000 9 H 3.441600 2.637377 4.657973 0.000000 10 H 2.183698 4.573032 5.304676 2.493244 0.000000 11 H 1.088688 5.304682 4.573027 4.305028 2.457362 12 H 2.129733 4.657975 2.637370 5.012287 4.305029 13 H 4.599615 2.697298 1.079958 4.922409 6.001260 14 H 4.044410 4.020421 1.079500 5.612959 5.936478 15 H 4.877877 1.079499 4.020420 2.437914 4.765451 16 H 4.917860 1.079958 2.697277 3.717311 5.559725 11 12 13 14 15 11 H 0.000000 12 H 2.493247 0.000000 13 H 5.559730 3.717305 0.000000 14 H 4.765463 2.437923 1.800050 0.000000 15 H 5.936469 5.612954 3.719383 5.099835 0.000000 16 H 6.001248 4.922388 2.077223 3.719357 1.800072 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690596 1.416220 -0.000455 2 6 0 -1.848869 0.729093 -0.000297 3 6 0 0.620400 0.743730 0.000033 4 6 0 0.620398 -0.743726 -0.000035 5 6 0 -0.690597 -1.416221 0.000443 6 6 0 -1.848870 -0.729094 0.000307 7 6 0 1.750473 1.470486 0.000595 8 6 0 1.750467 -1.470485 -0.000591 9 1 0 -0.675051 2.506144 -0.000910 10 1 0 -2.816161 1.228681 -0.000609 11 1 0 -2.816162 -1.228680 0.000629 12 1 0 -0.675049 -2.506143 0.000866 13 1 0 2.740318 -1.038622 -0.001044 14 1 0 1.762481 -2.549917 -0.000641 15 1 0 1.762469 2.549918 0.000655 16 1 0 2.740313 1.038600 0.001055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179878 2.3557974 1.3601041 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 186.6670368284 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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) = 0.872904796413E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 0.000002945 0.000002274 0.000000139 2 6 -0.000002036 -0.000000660 0.000000009 3 6 -0.000000442 0.000000050 -0.000000526 4 6 -0.000000315 -0.000001001 0.000001266 5 6 0.000002850 -0.000000992 -0.000000058 6 6 -0.000001957 0.000000601 -0.000000101 7 6 -0.000000140 -0.000001823 0.000000089 8 6 -0.000004276 -0.000000605 -0.000000788 9 1 -0.000000260 -0.000001293 -0.000000331 10 1 -0.000000173 -0.000000326 0.000000082 11 1 -0.000000202 0.000000274 0.000000158 12 1 -0.000000225 0.000001050 -0.000000367 13 1 0.000001514 0.000001806 0.000000187 14 1 0.000002318 0.000000029 0.000000159 15 1 -0.000000114 0.000000173 0.000000196 16 1 0.000000513 0.000000443 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003111 RMS 0.000000766 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -2.54D-09 DEPred=-2.53D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00001 0.00755 0.01239 0.01537 0.01727 Eigenvalues --- 0.01823 0.01932 0.02223 0.02232 0.02328 Eigenvalues --- 0.02486 0.03118 0.03855 0.13469 0.15776 Eigenvalues --- 0.16000 0.16000 0.16009 0.16014 0.16022 Eigenvalues --- 0.16106 0.20755 0.22001 0.22734 0.24116 Eigenvalues --- 0.25014 0.31757 0.32424 0.33898 0.34833 Eigenvalues --- 0.34959 0.35148 0.35263 0.35716 0.36015 Eigenvalues --- 0.36064 0.36089 0.37382 0.51246 0.54586 Eigenvalues --- 0.57351 0.72408 Eigenvalue 1 is 1.33D-05 Eigenvector: D16 D14 D15 D13 D6 1 -0.38473 -0.35634 -0.35616 -0.32777 0.26024 D23 D8 D24 D5 D21 1 0.25946 0.23915 0.23907 0.23265 0.23169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.86513697D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.20254 -0.11515 -0.08157 -0.04984 0.04402 Iteration 1 RMS(Cart)= 0.00125245 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.78435 0.00000 0.00000 0.00000 0.00000 2.78436 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81088 0.00000 -0.00001 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78436 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A2 2.12049 0.00000 0.00000 0.00000 0.00001 2.12049 A3 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A4 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A5 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 0.00000 2.14231 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04477 A11 2.14231 0.00000 0.00000 0.00000 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00000 2.09612 A13 2.13220 0.00000 -0.00001 0.00000 -0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15868 0.00000 -0.00001 -0.00001 -0.00001 2.15867 A23 2.15344 0.00000 -0.00001 -0.00001 -0.00002 2.15342 A24 1.97106 0.00000 0.00002 0.00001 0.00003 1.97109 D1 -0.00005 0.00000 0.00010 0.00000 0.00010 0.00004 D2 3.14154 0.00000 0.00011 -0.00001 0.00010 -3.14154 D3 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D4 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D5 0.00057 0.00000 -0.00123 0.00001 -0.00122 -0.00065 D6 -3.14095 0.00000 -0.00138 0.00001 -0.00137 3.14086 D7 -3.14107 0.00000 -0.00111 0.00000 -0.00111 3.14100 D8 0.00059 0.00000 -0.00126 0.00000 -0.00126 -0.00067 D9 -0.00024 0.00000 0.00051 0.00001 0.00052 0.00028 D10 3.14137 0.00000 0.00050 0.00001 0.00050 -3.14132 D11 3.14136 0.00000 0.00050 0.00002 0.00051 -3.14132 D12 -0.00023 0.00000 0.00048 0.00001 0.00050 0.00027 D13 -0.00078 0.00000 0.00173 -0.00002 0.00171 0.00093 D14 3.14073 0.00000 0.00188 -0.00001 0.00187 -3.14058 D15 3.14074 0.00000 0.00188 -0.00002 0.00186 -3.14059 D16 -0.00093 0.00000 0.00203 -0.00001 0.00202 0.00109 D17 -0.00007 0.00000 0.00018 -0.00002 0.00017 0.00010 D18 3.14150 0.00000 0.00023 -0.00001 0.00022 -3.14147 D19 -3.14159 0.00000 0.00003 -0.00002 0.00001 -3.14158 D20 -0.00002 0.00000 0.00007 -0.00001 0.00006 0.00004 D21 0.00054 0.00000 -0.00122 0.00002 -0.00120 -0.00066 D22 -3.14110 0.00000 -0.00111 0.00002 -0.00109 3.14099 D23 -3.14098 0.00000 -0.00137 0.00001 -0.00135 3.14085 D24 0.00056 0.00000 -0.00125 0.00001 -0.00124 -0.00068 D25 -0.00002 0.00000 0.00006 -0.00002 0.00004 0.00003 D26 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D27 3.14150 0.00000 0.00021 -0.00001 0.00020 -3.14148 D28 -0.00008 0.00000 0.00016 0.00001 0.00017 0.00009 D29 -0.00003 0.00000 0.00010 -0.00002 0.00008 0.00005 D30 3.14156 0.00000 0.00011 -0.00002 0.00009 -3.14154 D31 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 3.14158 D32 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004388 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-1.305109D-10 Optimization completed on the basis of negligible forces. -- 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(1,3) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,16) 1.08 -DE/DX = 0.0 ! ! R15 R(8,13) 1.08 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.1661 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.495 -DE/DX = 0.0 ! ! A3 A(3,1,9) 116.3389 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6779 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0067 -DE/DX = 0.0 ! ! A6 A(6,2,10) 117.3155 -DE/DX = 0.0 ! ! A7 A(1,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(1,3,7) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7453 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1563 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0983 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4951 -DE/DX = 0.0 ! ! A16 A(2,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(2,6,11) 117.3154 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,7,15) 123.382 -DE/DX = 0.0 ! ! A20 A(3,7,16) 123.6822 -DE/DX = 0.0 ! ! A21 A(15,7,16) 112.9358 -DE/DX = 0.0 ! ! A22 A(4,8,13) 123.6834 -DE/DX = 0.0 ! ! A23 A(4,8,14) 123.3831 -DE/DX = 0.0 ! ! A24 A(13,8,14) 112.9335 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -0.0031 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -180.0031 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.9997 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.0326 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 180.0366 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) 180.03 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 0.034 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -0.0136 -DE/DX = 0.0 ! ! D10 D(1,2,6,11) -180.013 -DE/DX = 0.0 ! ! D11 D(10,2,6,5) -180.0135 -DE/DX = 0.0 ! ! D12 D(10,2,6,11) -0.013 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -0.0449 -DE/DX = 0.0 ! ! D14 D(1,3,4,8) -180.0492 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -180.0491 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0533 -DE/DX = 0.0 ! ! D17 D(1,3,7,15) -0.004 -DE/DX = 0.0 ! ! D18 D(1,3,7,16) -180.0053 -DE/DX = 0.0 ! ! D19 D(4,3,7,15) -179.9997 -DE/DX = 0.0 ! ! D20 D(4,3,7,16) -0.001 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.031 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0281 -DE/DX = 0.0 ! ! D23 D(8,4,5,6) 180.0352 -DE/DX = 0.0 ! ! D24 D(8,4,5,12) 0.0322 -DE/DX = 0.0 ! ! D25 D(3,4,8,13) -0.0009 -DE/DX = 0.0 ! ! D26 D(3,4,8,14) -180.0003 -DE/DX = 0.0 ! ! D27 D(5,4,8,13) -180.0053 -DE/DX = 0.0 ! ! D28 D(5,4,8,14) -0.0046 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -0.0015 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -180.0021 -DE/DX = 0.0 ! ! D31 D(12,5,6,2) 180.0017 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728025 1.431373 -0.027689 2 6 0 1.885590 0.743198 -0.013634 3 6 0 -0.583662 0.760390 -0.013166 4 6 0 -0.585191 -0.726722 0.018798 5 6 0 0.725110 -1.400433 0.032151 6 6 0 1.884090 -0.714666 0.017032 7 6 0 -1.712987 1.488140 -0.028805 8 6 0 -1.716007 -1.452127 0.035447 9 1 0 0.713602 2.521072 -0.050599 10 1 0 2.853396 1.241672 -0.024470 11 1 0 2.850868 -1.215149 0.026988 12 1 0 0.708441 -2.490098 0.055108 13 1 0 -2.705413 -1.019326 0.027084 14 1 0 -1.729132 -2.531297 0.058650 15 1 0 -1.723872 2.567335 -0.052006 16 1 0 -2.703271 1.057373 -0.019558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 1.473415 2.469312 0.000000 4 C 2.526672 2.875148 1.487456 0.000000 5 C 2.832440 2.438025 2.526677 1.473416 0.000000 6 C 2.438026 1.458187 2.875152 2.469311 1.346751 7 C 2.441672 3.674905 1.343592 2.485921 3.780462 8 C 3.780457 4.218218 2.485920 1.343591 2.441667 9 H 1.090035 2.129732 2.187303 3.498548 3.922395 10 H 2.133822 1.088688 3.470609 3.962364 3.393159 11 H 3.393159 2.183697 3.962368 3.470609 2.133823 12 H 3.922394 3.441600 3.498552 2.187304 1.090034 13 H 4.218699 4.917871 2.769627 2.140333 3.451631 14 H 4.663457 4.877885 3.486038 2.136979 2.702380 15 H 2.702370 4.044400 2.136969 3.486032 4.663452 16 H 3.451628 4.599608 2.140323 2.769608 4.218683 6 7 8 9 10 6 C 0.000000 7 C 4.218224 0.000000 8 C 3.674900 2.940970 0.000000 9 H 3.441600 2.637377 4.657973 0.000000 10 H 2.183698 4.573032 5.304676 2.493244 0.000000 11 H 1.088688 5.304682 4.573027 4.305028 2.457362 12 H 2.129733 4.657975 2.637370 5.012287 4.305029 13 H 4.599615 2.697298 1.079958 4.922409 6.001260 14 H 4.044410 4.020421 1.079500 5.612959 5.936478 15 H 4.877877 1.079499 4.020420 2.437914 4.765451 16 H 4.917860 1.079958 2.697277 3.717311 5.559725 11 12 13 14 15 11 H 0.000000 12 H 2.493247 0.000000 13 H 5.559730 3.717305 0.000000 14 H 4.765463 2.437923 1.800050 0.000000 15 H 5.936469 5.612954 3.719383 5.099835 0.000000 16 H 6.001248 4.922388 2.077223 3.719357 1.800072 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690596 1.416220 -0.000455 2 6 0 -1.848869 0.729093 -0.000297 3 6 0 0.620400 0.743730 0.000033 4 6 0 0.620398 -0.743726 -0.000035 5 6 0 -0.690597 -1.416221 0.000443 6 6 0 -1.848870 -0.729094 0.000307 7 6 0 1.750473 1.470486 0.000595 8 6 0 1.750467 -1.470485 -0.000591 9 1 0 -0.675051 2.506144 -0.000910 10 1 0 -2.816161 1.228681 -0.000609 11 1 0 -2.816162 -1.228680 0.000629 12 1 0 -0.675049 -2.506143 0.000866 13 1 0 2.740318 -1.038622 -0.001044 14 1 0 1.762481 -2.549917 -0.000641 15 1 0 1.762469 2.549918 0.000655 16 1 0 2.740313 1.038600 0.001055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179878 2.3557974 1.3601041 ********************************************************************** 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 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138146 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 3.937884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169428 2 C -0.138146 3 C 0.062112 4 C 0.062116 5 C -0.169428 6 C -0.138147 7 C -0.366008 8 C -0.366013 9 H 0.150736 10 H 0.146128 11 H 0.146128 12 H 0.150736 13 H 0.158205 14 H 0.156403 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018693 2 C 0.007982 3 C 0.062112 4 C 0.062116 5 C -0.018692 6 C 0.007981 7 C -0.051400 8 C -0.051405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670368284D+02 E-N=-3.231311039768D+02 KE=-2.480823264578D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8|YRT13|20-Oct-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.7280252428,1.4313733553,-0.0276888704|C,1.8855903486 ,0.7431982081,-0.0136336426|C,-0.5836618636,0.7603901413,-0.0131663793 |C,-0.5851908386,-0.7267216315,0.0187982761|C,0.7251104769,-1.40043345 4,0.0321510847|C,1.8840899552,-0.7146656441,0.0170318516|C,-1.71298699 34,1.4881403488,-0.0288050712|C,-1.7160073837,-1.4521266182,0.03544668 39|H,0.7136019565,2.521071828,-0.050599399|H,2.8533960236,1.241672418, -0.0244702268|H,2.8508675939,-1.2151489936,0.0269884164|H,0.7084407959 ,-2.4900981433,0.0551078426|H,-2.7054127477,-1.0193256073,0.0270837805 |H,-1.7291315402,-2.5312970284,0.058649863|H,-1.7238723693,2.567334865 5,-0.052006442|H,-2.7032712169,1.0573730453,-0.0195584274||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=3.844e-009|RMSF=1.229e-006|D ipole=0.097106,-0.000105,-0.0000428|PG=C01 [X(C8H8)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 5 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 13:18:24 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7280252428,1.4313733553,-0.0276888704 C,0,1.8855903486,0.7431982081,-0.0136336426 C,0,-0.5836618636,0.7603901413,-0.0131663793 C,0,-0.5851908386,-0.7267216315,0.0187982761 C,0,0.7251104769,-1.400433454,0.0321510847 C,0,1.8840899552,-0.7146656441,0.0170318516 C,0,-1.7129869934,1.4881403488,-0.0288050712 C,0,-1.7160073837,-1.4521266182,0.0354466839 H,0,0.7136019565,2.521071828,-0.050599399 H,0,2.8533960236,1.241672418,-0.0244702268 H,0,2.8508675939,-1.2151489936,0.0269884164 H,0,0.7084407959,-2.4900981433,0.0551078426 H,0,-2.7054127477,-1.0193256073,0.0270837805 H,0,-1.7291315402,-2.5312970284,0.058649863 H,0,-1.7238723693,2.5673348655,-0.052006442 H,0,-2.7032712169,1.0573730453,-0.0195584274 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(1,3) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.4582 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.3436 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(6,11) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.1661 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.495 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 116.3389 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6779 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.0067 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 117.3155 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 117.156 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 120.0987 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.7453 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1563 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.7454 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0983 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1659 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4951 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(2,6,11) 117.3154 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 122.0067 calculate D2E/DX2 analytically ! ! A19 A(3,7,15) 123.382 calculate D2E/DX2 analytically ! ! A20 A(3,7,16) 123.6822 calculate D2E/DX2 analytically ! ! A21 A(15,7,16) 112.9358 calculate D2E/DX2 analytically ! ! A22 A(4,8,13) 123.6834 calculate D2E/DX2 analytically ! ! A23 A(4,8,14) 123.3831 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 112.9335 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 179.9969 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 0.0326 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,7) -179.9634 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) -179.97 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,7) 0.034 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) -0.0136 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,11) 179.987 calculate D2E/DX2 analytically ! ! D11 D(10,2,6,5) 179.9865 calculate D2E/DX2 analytically ! ! D12 D(10,2,6,11) -0.013 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,5) -0.0449 calculate D2E/DX2 analytically ! ! D14 D(1,3,4,8) 179.9508 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.9509 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0533 calculate D2E/DX2 analytically ! ! D17 D(1,3,7,15) -0.004 calculate D2E/DX2 analytically ! ! D18 D(1,3,7,16) 179.9947 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,15) -179.9997 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,16) -0.001 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.031 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9719 calculate D2E/DX2 analytically ! ! D23 D(8,4,5,6) -179.9648 calculate D2E/DX2 analytically ! ! D24 D(8,4,5,12) 0.0322 calculate D2E/DX2 analytically ! ! D25 D(3,4,8,13) -0.0009 calculate D2E/DX2 analytically ! ! D26 D(3,4,8,14) 179.9997 calculate D2E/DX2 analytically ! ! D27 D(5,4,8,13) 179.9947 calculate D2E/DX2 analytically ! ! D28 D(5,4,8,14) -0.0046 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,2) -0.0015 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.9979 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,2) -179.9983 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) 0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728025 1.431373 -0.027689 2 6 0 1.885590 0.743198 -0.013634 3 6 0 -0.583662 0.760390 -0.013166 4 6 0 -0.585191 -0.726722 0.018798 5 6 0 0.725110 -1.400433 0.032151 6 6 0 1.884090 -0.714666 0.017032 7 6 0 -1.712987 1.488140 -0.028805 8 6 0 -1.716007 -1.452127 0.035447 9 1 0 0.713602 2.521072 -0.050599 10 1 0 2.853396 1.241672 -0.024470 11 1 0 2.850868 -1.215149 0.026988 12 1 0 0.708441 -2.490098 0.055108 13 1 0 -2.705413 -1.019326 0.027084 14 1 0 -1.729132 -2.531297 0.058650 15 1 0 -1.723872 2.567335 -0.052006 16 1 0 -2.703271 1.057373 -0.019558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 1.473415 2.469312 0.000000 4 C 2.526672 2.875148 1.487456 0.000000 5 C 2.832440 2.438025 2.526677 1.473416 0.000000 6 C 2.438026 1.458187 2.875152 2.469311 1.346751 7 C 2.441672 3.674905 1.343592 2.485921 3.780462 8 C 3.780457 4.218218 2.485920 1.343591 2.441667 9 H 1.090035 2.129732 2.187303 3.498548 3.922395 10 H 2.133822 1.088688 3.470609 3.962364 3.393159 11 H 3.393159 2.183697 3.962368 3.470609 2.133823 12 H 3.922394 3.441600 3.498552 2.187304 1.090034 13 H 4.218699 4.917871 2.769627 2.140333 3.451631 14 H 4.663457 4.877885 3.486038 2.136979 2.702380 15 H 2.702370 4.044400 2.136969 3.486032 4.663452 16 H 3.451628 4.599608 2.140323 2.769608 4.218683 6 7 8 9 10 6 C 0.000000 7 C 4.218224 0.000000 8 C 3.674900 2.940970 0.000000 9 H 3.441600 2.637377 4.657973 0.000000 10 H 2.183698 4.573032 5.304676 2.493244 0.000000 11 H 1.088688 5.304682 4.573027 4.305028 2.457362 12 H 2.129733 4.657975 2.637370 5.012287 4.305029 13 H 4.599615 2.697298 1.079958 4.922409 6.001260 14 H 4.044410 4.020421 1.079500 5.612959 5.936478 15 H 4.877877 1.079499 4.020420 2.437914 4.765451 16 H 4.917860 1.079958 2.697277 3.717311 5.559725 11 12 13 14 15 11 H 0.000000 12 H 2.493247 0.000000 13 H 5.559730 3.717305 0.000000 14 H 4.765463 2.437923 1.800050 0.000000 15 H 5.936469 5.612954 3.719383 5.099835 0.000000 16 H 6.001248 4.922388 2.077223 3.719357 1.800072 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690596 1.416220 -0.000455 2 6 0 -1.848869 0.729093 -0.000297 3 6 0 0.620400 0.743730 0.000033 4 6 0 0.620398 -0.743726 -0.000035 5 6 0 -0.690597 -1.416221 0.000443 6 6 0 -1.848870 -0.729094 0.000307 7 6 0 1.750473 1.470486 0.000595 8 6 0 1.750467 -1.470485 -0.000591 9 1 0 -0.675051 2.506144 -0.000910 10 1 0 -2.816161 1.228681 -0.000609 11 1 0 -2.816162 -1.228680 0.000629 12 1 0 -0.675049 -2.506143 0.000866 13 1 0 2.740318 -1.038622 -0.001044 14 1 0 1.762481 -2.549917 -0.000641 15 1 0 1.762469 2.549918 0.000655 16 1 0 2.740313 1.038600 0.001055 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179878 2.3557974 1.3601041 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 186.6670368284 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\E3_XylyleneRxt2.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) = 0.872904796419E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138146 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 3.937884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841796 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.169429 2 C -0.138146 3 C 0.062112 4 C 0.062116 5 C -0.169428 6 C -0.138147 7 C -0.366008 8 C -0.366013 9 H 0.150736 10 H 0.146128 11 H 0.146128 12 H 0.150736 13 H 0.158204 14 H 0.156403 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018693 2 C 0.007982 3 C 0.062112 4 C 0.062116 5 C -0.018692 6 C 0.007981 7 C -0.051400 8 C -0.051405 APT charges: 1 1 C -0.193724 2 C -0.153133 3 C 0.072238 4 C 0.072245 5 C -0.193724 6 C -0.153134 7 C -0.463326 8 C -0.463333 9 H 0.172881 10 H 0.178364 11 H 0.178364 12 H 0.172882 13 H 0.165544 14 H 0.221133 15 H 0.221132 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020843 2 C 0.025231 3 C 0.072238 4 C 0.072245 5 C -0.020842 6 C 0.025230 7 C -0.076650 8 C -0.076655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670368284D+02 E-N=-3.231311039800D+02 KE=-2.480823264557D+01 Exact polarizability: 107.319 0.000 101.901 0.000 0.012 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 0.004 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7548 -0.1817 -0.0033 0.5215 2.0964 2.2466 Low frequencies --- 5.7922 194.4277 337.1250 Diagonal vibrational polarizability: 2.6906521 2.6604731 10.8004080 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 -- 5.7920 194.4277 337.1250 Red. masses -- 3.1294 3.1732 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 2 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 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 0.00 -0.16 0.02 0.00 0.00 7 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 8 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2963 410.9485 419.8439 Red. masses -- 2.0942 2.2753 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3243 2.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5203 553.9563 576.4544 Red. masses -- 4.7292 6.8550 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4047 0.8629 12.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 8 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 15 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9843 707.7366 805.4867 Red. masses -- 1.1189 2.6660 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6042 836.6630 895.7828 Red. masses -- 5.9972 3.4510 1.5248 Frc consts -- 2.3620 1.4233 0.7209 IR Inten -- 1.9303 0.7518 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 2 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 8 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 11 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4853 954.1760 958.9159 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9328 2.6769 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 2 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 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 0.02 0.00 0.00 0.00 0.08 7 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 8 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 11 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7664 1029.2121 1036.8006 Red. masses -- 1.6671 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 -0.14 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 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1375 1163.6176 1194.5561 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3479 16.1378 3.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 2 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 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 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 8 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 11 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0731 1314.9767 1330.1121 Red. masses -- 1.3564 1.2501 1.1720 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4005 33.1754 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 2 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 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 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 8 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 11 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 12 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 14 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6452 1378.1319 1414.9229 Red. masses -- 1.5154 1.7720 6.0125 Frc consts -- 1.6384 1.9829 7.0920 IR Inten -- 2.0686 4.0720 23.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 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 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 8 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 12 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 14 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7527 1748.5772 1748.6557 Red. masses -- 10.1087 9.7324 9.4673 Frc consts -- 17.5329 17.5323 17.0562 IR Inten -- 0.3036 1.3468 0.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 2 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 -0.25 -0.14 0.00 3 6 -0.14 -0.08 0.00 0.37 0.31 0.00 0.31 0.17 0.00 4 6 -0.14 0.08 0.00 0.35 -0.30 0.00 -0.33 0.19 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.10 0.10 0.00 0.25 -0.15 0.00 7 6 0.07 0.06 0.00 -0.32 -0.21 0.00 -0.27 -0.16 0.00 8 6 0.07 -0.06 0.00 -0.30 0.20 0.00 0.29 -0.17 0.00 9 1 -0.04 0.16 0.00 0.11 0.08 0.00 0.03 0.10 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 -0.04 0.19 0.00 11 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 13 1 0.03 0.01 0.00 -0.17 -0.09 0.00 0.17 0.10 0.00 14 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 15 1 0.01 0.06 0.00 -0.02 -0.20 0.00 0.03 -0.16 0.00 16 1 0.03 -0.01 0.00 -0.18 0.10 0.00 -0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0103 2726.9528 2727.0252 Red. masses -- 9.7945 1.0956 1.0942 Frc consts -- 17.9979 4.8003 4.7941 IR Inten -- 0.0366 42.8900 37.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.19 0.12 0.00 -0.03 0.05 0.00 -0.04 0.05 0.00 8 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 0.03 0.05 0.00 9 1 -0.10 0.15 0.00 0.00 0.06 0.00 0.00 0.09 0.00 10 1 -0.04 0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 11 1 0.03 0.20 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 12 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 13 1 -0.10 -0.04 0.00 0.52 0.18 0.00 -0.46 -0.17 0.00 14 1 0.02 0.12 0.00 -0.04 0.49 0.00 0.04 -0.44 0.00 15 1 -0.02 0.12 0.00 -0.04 -0.44 0.00 -0.04 -0.49 0.00 16 1 0.10 -0.04 0.00 0.47 -0.17 0.00 0.51 -0.19 0.00 37 38 39 A A A Frequencies -- 2744.9756 2748.5900 2755.6075 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5563 39.1250 98.2770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4265 2781.9092 2788.6734 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4274 238.8528 115.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 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 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 8 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 11 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 13 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 14 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.52 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82911 766.085071326.91403 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21799 2.35580 1.36010 Zero-point vibrational energy 325780.9 (Joules/Mol) 77.86349 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.33 279.74 485.05 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.83 1368.97 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.58 2515.81 2515.92 2540.89 3923.47 3923.58 3949.40 3954.60 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090755 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178045 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.475 Vibration 1 0.593 1.987 9.096 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.180228D-41 -41.744177 -96.119520 Total V=0 0.213842D+16 15.330093 35.298844 Vib (Bot) 0.159810D-54 -54.796396 -126.173364 Vib (Bot) 1 0.357764D+02 1.553596 3.577288 Vib (Bot) 2 0.102771D+01 0.011869 0.027330 Vib (Bot) 3 0.551788D+00 -0.258228 -0.594592 Vib (Bot) 4 0.465978D+00 -0.331635 -0.763617 Vib (Bot) 5 0.430216D+00 -0.366314 -0.843468 Vib (Bot) 6 0.418275D+00 -0.378538 -0.871615 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035200 Vib (Bot) 8 0.282217D+00 -0.549417 -1.265079 Vib (Bot) 9 0.265282D+00 -0.576292 -1.326962 Vib (Bot) 10 0.252258D+00 -0.598155 -1.377303 Vib (V=0) 0.189616D+03 2.277874 5.244999 Vib (V=0) 1 0.362799D+02 1.559666 3.591263 Vib (V=0) 2 0.164288D+01 0.215607 0.496453 Vib (V=0) 3 0.124463D+01 0.095039 0.218836 Vib (V=0) 4 0.118347D+01 0.073158 0.168453 Vib (V=0) 5 0.115961D+01 0.064312 0.148084 Vib (V=0) 6 0.115189D+01 0.061409 0.141400 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025318 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431822 12.507231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002945 0.000002274 0.000000139 2 6 -0.000002035 -0.000000660 0.000000009 3 6 -0.000000442 0.000000051 -0.000000527 4 6 -0.000000314 -0.000001001 0.000001267 5 6 0.000002849 -0.000000993 -0.000000058 6 6 -0.000001957 0.000000601 -0.000000100 7 6 -0.000000140 -0.000001823 0.000000091 8 6 -0.000004276 -0.000000605 -0.000000789 9 1 -0.000000260 -0.000001293 -0.000000331 10 1 -0.000000173 -0.000000326 0.000000082 11 1 -0.000000202 0.000000274 0.000000158 12 1 -0.000000225 0.000001050 -0.000000368 13 1 0.000001514 0.000001806 0.000000188 14 1 0.000002318 0.000000029 0.000000158 15 1 -0.000000114 0.000000173 0.000000196 16 1 0.000000513 0.000000443 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004276 RMS 0.000001229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003111 RMS 0.000000766 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75016 0.76601 Angle between quadratic step and forces= 88.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046802 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R3 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R4 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R5 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81089 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A2 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A3 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A4 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A5 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A6 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A7 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A9 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14231 0.00000 0.00000 -0.00001 -0.00001 2.14230 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00001 0.00001 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15868 0.00000 0.00000 -0.00002 -0.00002 2.15867 A23 2.15344 0.00000 0.00000 -0.00002 -0.00002 2.15342 A24 1.97106 0.00000 0.00000 0.00004 0.00004 1.97110 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 3.14154 0.00000 0.00000 0.00005 0.00005 3.14158 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00057 0.00000 0.00000 -0.00046 -0.00046 0.00010 D6 -3.14095 0.00000 0.00000 -0.00052 -0.00052 -3.14148 D7 -3.14107 0.00000 0.00000 -0.00043 -0.00043 -3.14150 D8 0.00059 0.00000 0.00000 -0.00049 -0.00049 0.00011 D9 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00004 D10 3.14137 0.00000 0.00000 0.00018 0.00018 3.14155 D11 3.14136 0.00000 0.00000 0.00019 0.00019 3.14155 D12 -0.00023 0.00000 0.00000 0.00018 0.00018 -0.00004 D13 -0.00078 0.00000 0.00000 0.00064 0.00064 -0.00015 D14 3.14073 0.00000 0.00000 0.00070 0.00070 3.14143 D15 3.14074 0.00000 0.00000 0.00070 0.00070 3.14143 D16 -0.00093 0.00000 0.00000 0.00076 0.00076 -0.00017 D17 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D18 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00054 0.00000 0.00000 -0.00044 -0.00044 0.00010 D22 -3.14110 0.00000 0.00000 -0.00039 -0.00039 -3.14150 D23 -3.14098 0.00000 0.00000 -0.00050 -0.00050 -3.14148 D24 0.00056 0.00000 0.00000 -0.00045 -0.00045 0.00011 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D28 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D29 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D30 3.14156 0.00000 0.00000 0.00003 0.00003 3.14158 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D32 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.907873D-10 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(1,3) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,9) 1.09 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4582 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,16) 1.08 -DE/DX = 0.0 ! ! R15 R(8,13) 1.08 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.1661 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.495 -DE/DX = 0.0 ! ! A3 A(3,1,9) 116.3389 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6779 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.0067 -DE/DX = 0.0 ! ! A6 A(6,2,10) 117.3155 -DE/DX = 0.0 ! ! A7 A(1,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(1,3,7) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.7453 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1563 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.7454 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0983 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1659 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4951 -DE/DX = 0.0 ! ! A16 A(2,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(2,6,11) 117.3154 -DE/DX = 0.0 ! ! A18 A(5,6,11) 122.0067 -DE/DX = 0.0 ! ! A19 A(3,7,15) 123.382 -DE/DX = 0.0 ! ! A20 A(3,7,16) 123.6822 -DE/DX = 0.0 ! ! A21 A(15,7,16) 112.9358 -DE/DX = 0.0 ! ! A22 A(4,8,13) 123.6834 -DE/DX = 0.0 ! ! A23 A(4,8,14) 123.3831 -DE/DX = 0.0 ! ! A24 A(13,8,14) 112.9335 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -0.0031 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 179.9969 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) -180.0003 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.0326 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) -179.9634 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -179.97 -DE/DX = 0.0 ! ! D8 D(9,1,3,7) 0.034 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -0.0136 -DE/DX = 0.0 ! ! D10 D(1,2,6,11) 179.987 -DE/DX = 0.0 ! ! D11 D(10,2,6,5) 179.9865 -DE/DX = 0.0 ! ! D12 D(10,2,6,11) -0.013 -DE/DX = 0.0 ! ! D13 D(1,3,4,5) -0.0449 -DE/DX = 0.0 ! ! D14 D(1,3,4,8) 179.9508 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9509 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0533 -DE/DX = 0.0 ! ! D17 D(1,3,7,15) -0.004 -DE/DX = 0.0 ! ! D18 D(1,3,7,16) 179.9947 -DE/DX = 0.0 ! ! D19 D(4,3,7,15) 180.0003 -DE/DX = 0.0 ! ! D20 D(4,3,7,16) -0.001 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.031 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9719 -DE/DX = 0.0 ! ! D23 D(8,4,5,6) -179.9648 -DE/DX = 0.0 ! ! D24 D(8,4,5,12) 0.0322 -DE/DX = 0.0 ! ! D25 D(3,4,8,13) -0.0009 -DE/DX = 0.0 ! ! D26 D(3,4,8,14) 179.9997 -DE/DX = 0.0 ! ! D27 D(5,4,8,13) 179.9947 -DE/DX = 0.0 ! ! D28 D(5,4,8,14) -0.0046 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -0.0015 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9979 -DE/DX = 0.0 ! ! D31 D(12,5,6,2) -179.9983 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8|YRT13|20-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.7280252428,1.4313733553,-0.0276888704|C,1.88559 03486,0.7431982081,-0.0136336426|C,-0.5836618636,0.7603901413,-0.01316 63793|C,-0.5851908386,-0.7267216315,0.0187982761|C,0.7251104769,-1.400 433454,0.0321510847|C,1.8840899552,-0.7146656441,0.0170318516|C,-1.712 9869934,1.4881403488,-0.0288050712|C,-1.7160073837,-1.4521266182,0.035 4466839|H,0.7136019565,2.521071828,-0.050599399|H,2.8533960236,1.24167 2418,-0.0244702268|H,2.8508675939,-1.2151489936,0.0269884164|H,0.70844 07959,-2.4900981433,0.0551078426|H,-2.7054127477,-1.0193256073,0.02708 37805|H,-1.7291315402,-2.5312970284,0.058649863|H,-1.7238723693,2.5673 348655,-0.052006442|H,-2.7032712169,1.0573730453,-0.0195584274||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=7.834e-010|RMSF=1.229e- 006|ZeroPoint=0.1240834|Thermal=0.1312171|Dipole=0.097106,-0.0001051,- 0.0000428|DipoleDeriv=-0.0450936,0.0410813,-0.0008794,0.003164,-0.3356 162,0.0028766,-0.0000363,0.0027494,-0.2004637,-0.3280176,0.069778,-0.0 014434,0.0623227,0.01195,-0.003347,-0.0012069,-0.0033152,-0.1433305,0. 1124771,0.0489109,-0.0010914,0.2647597,-0.0005914,0.0021039,-0.0056468 ,0.0022845,0.1048286,0.1118405,-0.0491352,0.0010897,-0.2649879,0.00006 63,0.0023419,0.0056454,0.0023167,0.1048267,-0.0451852,-0.0416812,0.000 7464,-0.0037639,-0.3355216,0.0028769,-0.0000969,0.00279,-0.2004646,-0. 3282884,-0.0690755,0.0016028,-0.0616196,0.0122195,-0.0032937,0.0013665 ,-0.0032535,-0.1433338,-0.4856261,0.1498772,-0.0032483,0.0062749,-0.44 54354,-0.0002776,-0.00017,-0.0003228,-0.4589157,-0.485959,-0.1498067,0 .003272,-0.0061999,-0.4451171,-0.0002789,0.0001929,-0.0001879,-0.45892 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 13:19:01 2017.