Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4936. 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-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minim um pm6 opt try 1.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 -3.80597 -0.59701 0. C -2.41081 -0.59701 0. C -1.71327 0.61074 0. C -2.41093 1.81925 -0.0012 C -3.80575 1.81917 -0.00168 C -4.50335 0.61096 -0.00068 H -4.35573 -1.54933 0.00045 H -1.86073 2.77139 -0.00126 H -4.35587 2.77145 -0.00263 H -5.60296 0.61114 -0.00086 C -1.7336 -1.77088 0.00162 H -0.66361 -1.77548 0.00035 H -2.27075 -2.69628 0.00418 C -0.35807 0.61083 0.00078 H 0.18053 1.53539 -0.00036 H 0.17516 -0.31683 0.00255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,11) 1.3552 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,14) 1.3552 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(2,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(3,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(3,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,11) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.9619 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(11,2,3,14) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 179.921 estimate D2E/DX2 ! ! D14 D(1,2,11,13) -0.079 estimate D2E/DX2 ! ! D15 D(3,2,11,12) -0.1581 estimate D2E/DX2 ! ! D16 D(3,2,11,13) 179.8419 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D19 D(14,3,4,5) -179.9846 estimate D2E/DX2 ! ! D20 D(14,3,4,8) -0.0151 estimate D2E/DX2 ! ! D21 D(2,3,14,15) 179.9291 estimate D2E/DX2 ! ! D22 D(2,3,14,16) -0.0709 estimate D2E/DX2 ! ! D23 D(4,3,14,15) -0.0522 estimate D2E/DX2 ! ! D24 D(4,3,14,16) 179.9478 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 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 -3.805970 -0.597015 0.000000 2 6 0 -2.410810 -0.597015 0.000000 3 6 0 -1.713272 0.610736 0.000000 4 6 0 -2.410926 1.819245 -0.001199 5 6 0 -3.805751 1.819167 -0.001678 6 6 0 -4.503352 0.610961 -0.000682 7 1 0 -4.355729 -1.549332 0.000450 8 1 0 -1.860726 2.771388 -0.001258 9 1 0 -4.355873 2.771448 -0.002631 10 1 0 -5.602956 0.611144 -0.000862 11 6 0 -1.733604 -1.770879 0.001621 12 1 0 -0.663615 -1.775478 0.000352 13 1 0 -2.270748 -2.696281 0.004177 14 6 0 -0.358072 0.610835 0.000781 15 1 0 0.180527 1.535394 -0.000360 16 1 0 0.175158 -0.316830 0.002546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.381735 1.355200 2.381702 3.653459 4.145146 12 H 3.356065 2.107479 2.606875 3.996891 4.774359 13 H 2.600739 2.103938 3.353679 4.517705 4.769229 14 C 3.653341 2.381729 1.355200 2.382114 3.653295 15 H 4.520987 3.355920 2.107479 2.606953 3.996366 16 H 3.990976 2.601104 2.103938 3.354201 4.517758 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 3.653036 2.631468 4.544046 5.244907 4.543779 12 H 4.520916 3.699034 4.701816 5.857245 5.485714 13 H 3.990288 2.379633 5.483024 5.851825 4.694965 14 C 4.145280 4.543961 2.631723 4.544301 5.244884 15 H 4.774233 5.485723 2.386294 4.701783 5.856869 16 H 4.769619 4.695530 3.698909 5.483405 5.852158 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.750390 2.405794 3.820387 0.000000 15 H 3.820385 3.416789 4.890383 1.070000 0.000000 16 H 2.399506 1.682617 3.412367 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636496 -1.394891 -0.000096 2 6 0 0.571686 -0.697203 -0.000590 3 6 0 0.571771 0.697509 0.000003 4 6 0 -0.636732 1.395173 -0.000108 5 6 0 -1.844585 0.697585 -0.000093 6 6 0 -1.844497 -0.697553 0.000310 7 1 0 -0.636344 -2.494502 -0.000113 8 1 0 -0.636415 2.494853 0.000301 9 1 0 -2.797195 1.247139 -0.000188 10 1 0 -2.796824 -1.247281 0.000519 11 6 0 1.745157 -1.375091 -0.000026 12 1 0 2.674046 -0.843996 -0.001676 13 1 0 1.742775 -2.445087 0.002077 14 6 0 1.745299 1.375299 0.000304 15 1 0 1.749364 2.445291 -0.000385 16 1 0 2.670971 0.838615 0.001235 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4949596 2.4132615 1.4275451 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 189.3077903175 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) = 0.114602164514 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.12567 -1.02674 -0.99743 -0.88177 -0.85431 Alpha occ. eigenvalues -- -0.77651 -0.71435 -0.62891 -0.61358 -0.57854 Alpha occ. eigenvalues -- -0.52107 -0.51973 -0.50500 -0.49780 -0.49766 Alpha occ. eigenvalues -- -0.44010 -0.43716 -0.39571 -0.39243 -0.29947 Alpha virt. eigenvalues -- -0.04082 0.03779 0.03884 0.10276 0.15227 Alpha virt. eigenvalues -- 0.15295 0.17742 0.18183 0.18599 0.19626 Alpha virt. eigenvalues -- 0.19780 0.21041 0.21603 0.21853 0.22094 Alpha virt. eigenvalues -- 0.22257 0.22672 0.23171 0.23441 0.24768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.960380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139314 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138829 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846862 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852748 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852800 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.344529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841751 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846566 0.000000 0.000000 0.000000 14 C 0.000000 4.344239 0.000000 0.000000 15 H 0.000000 0.000000 0.846379 0.000000 16 H 0.000000 0.000000 0.000000 0.841882 Mulliken charges: 1 1 C -0.168335 2 C 0.039620 3 C 0.039309 4 C -0.167843 5 C -0.139314 6 C -0.138829 7 H 0.153149 8 H 0.153138 9 H 0.147252 10 H 0.147200 11 C -0.344529 12 H 0.158249 13 H 0.153434 14 C -0.344239 15 H 0.153621 16 H 0.158118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015187 2 C 0.039620 3 C 0.039309 4 C -0.014705 5 C 0.007938 6 C 0.008371 11 C -0.032846 14 C -0.032499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3151 Y= -0.0009 Z= 0.0007 Tot= 0.3151 N-N= 1.893077903175D+02 E-N=-3.280247791639D+02 KE=-2.495371036511D+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 -0.085159623 0.030592676 -0.000020170 2 6 0.016064035 -0.071313283 0.000155979 3 6 0.069677320 0.022513797 -0.000075684 4 6 -0.068892088 0.058257796 -0.000043636 5 6 0.051846531 0.043448721 0.000004278 6 6 -0.011618717 -0.066590085 -0.000009187 7 1 0.001939778 0.004581571 0.000002314 8 1 -0.003035788 -0.004009489 -0.000023915 9 1 0.002629279 -0.004677343 0.000005640 10 1 0.005288158 0.000073436 0.000010565 11 6 -0.009751398 -0.004640292 -0.000036550 12 1 0.006127350 -0.010059960 0.000042056 13 1 0.004579103 -0.008226170 -0.000035341 14 6 -0.000915292 0.010304980 0.000003397 15 1 0.008942354 0.000080149 0.000029713 16 1 0.012278996 -0.000336506 -0.000009457 ------------------------------------------------------------------- Cartesian Forces: Max 0.085159623 RMS 0.027751663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097689718 RMS 0.019241877 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 --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02310 0.02324 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24488 0.25000 Eigenvalues --- 0.25000 0.33709 0.33718 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42210 Eigenvalues --- 0.42394 0.46412 0.46453 0.46466 0.46497 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-5.55674185D-02 EMin= 2.15222239D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.09800858 RMS(Int)= 0.00195648 Iteration 2 RMS(Cart)= 0.00246488 RMS(Int)= 0.00022565 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00022564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.06588 0.00000 0.11251 0.11272 2.74919 R2 2.63584 -0.03077 0.00000 -0.05426 -0.05450 2.58135 R3 2.07796 -0.00494 0.00000 -0.01083 -0.01083 2.06714 R4 2.63562 0.09769 0.00000 0.16829 0.16875 2.80437 R5 2.56096 0.02034 0.00000 0.02944 0.02944 2.59040 R6 2.63697 0.06562 0.00000 0.11214 0.11235 2.74933 R7 2.56096 0.02031 0.00000 0.02940 0.02940 2.59036 R8 2.63584 -0.03081 0.00000 -0.05434 -0.05458 2.58126 R9 2.07809 -0.00499 0.00000 -0.01094 -0.01094 2.06715 R10 2.63643 0.04733 0.00000 0.07170 0.07124 2.70767 R11 2.07825 -0.00537 0.00000 -0.01177 -0.01177 2.06648 R12 2.07795 -0.00529 0.00000 -0.01159 -0.01159 2.06636 R13 2.02201 0.00617 0.00000 0.01242 0.01242 2.03443 R14 2.02201 0.00482 0.00000 0.00969 0.00969 2.03170 R15 2.02201 0.00457 0.00000 0.00920 0.00920 2.03121 R16 2.02201 0.00641 0.00000 0.01290 0.01290 2.03491 A1 2.09437 0.00775 0.00000 0.02282 0.02280 2.11717 A2 2.09435 -0.00324 0.00000 -0.00888 -0.00887 2.08548 A3 2.09447 -0.00451 0.00000 -0.01395 -0.01394 2.08053 A4 2.09455 -0.02001 0.00000 -0.04033 -0.03960 2.05494 A5 2.09406 -0.00557 0.00000 -0.02374 -0.02410 2.06996 A6 2.09458 0.02558 0.00000 0.06406 0.06370 2.15828 A7 2.09429 -0.01995 0.00000 -0.04019 -0.03947 2.05482 A8 2.09462 0.02566 0.00000 0.06431 0.06395 2.15857 A9 2.09427 -0.00571 0.00000 -0.02412 -0.02448 2.06979 A10 2.09429 0.00782 0.00000 0.02292 0.02290 2.11719 A11 2.09407 -0.00326 0.00000 -0.00888 -0.00886 2.08520 A12 2.09483 -0.00456 0.00000 -0.01404 -0.01403 2.08080 A13 2.09448 0.01220 0.00000 0.01737 0.01667 2.11115 A14 2.09459 -0.00603 0.00000 -0.00843 -0.00807 2.08652 A15 2.09411 -0.00616 0.00000 -0.00895 -0.00860 2.08552 A16 2.09440 0.01219 0.00000 0.01740 0.01670 2.11109 A17 2.09453 -0.00602 0.00000 -0.00839 -0.00804 2.08649 A18 2.09426 -0.00617 0.00000 -0.00901 -0.00866 2.08560 A19 2.09836 0.00807 0.00000 0.03225 0.03225 2.13061 A20 2.09241 0.00414 0.00000 0.01655 0.01655 2.10896 A21 2.09241 -0.01222 0.00000 -0.04880 -0.04880 2.04361 A22 2.09836 0.00330 0.00000 0.01318 0.01318 2.11154 A23 2.09241 0.00894 0.00000 0.03573 0.03573 2.12815 A24 2.09241 -0.01224 0.00000 -0.04891 -0.04891 2.04350 D1 0.00056 -0.00002 0.00000 -0.00017 -0.00016 0.00040 D2 3.14078 0.00004 0.00000 0.00030 0.00028 3.14106 D3 -3.14112 -0.00002 0.00000 -0.00017 -0.00017 -3.14129 D4 -0.00091 0.00004 0.00000 0.00029 0.00028 -0.00063 D5 0.00026 -0.00001 0.00000 -0.00006 -0.00006 0.00020 D6 3.14140 0.00000 0.00000 0.00007 0.00007 3.14148 D7 -3.14124 0.00000 0.00000 -0.00005 -0.00005 -3.14130 D8 -0.00010 0.00001 0.00000 0.00007 0.00007 -0.00002 D9 -0.00099 0.00003 0.00000 0.00028 0.00028 -0.00071 D10 3.14093 0.00002 0.00000 0.00015 0.00014 3.14107 D11 -3.14120 0.00000 0.00000 -0.00011 -0.00012 -3.14132 D12 0.00072 -0.00002 0.00000 -0.00025 -0.00025 0.00046 D13 3.14021 0.00001 0.00000 0.00007 0.00007 3.14028 D14 -0.00138 0.00003 0.00000 0.00024 0.00024 -0.00114 D15 -0.00276 0.00004 0.00000 0.00045 0.00045 -0.00231 D16 3.13883 0.00005 0.00000 0.00062 0.00062 3.13946 D17 0.00060 -0.00001 0.00000 -0.00014 -0.00014 0.00046 D18 -3.14153 0.00000 0.00000 0.00000 0.00001 -3.14152 D19 -3.14132 0.00001 0.00000 0.00002 0.00001 -3.14132 D20 -0.00026 0.00002 0.00000 0.00016 0.00015 -0.00011 D21 3.14035 0.00003 0.00000 0.00029 0.00029 3.14065 D22 -0.00124 0.00002 0.00000 0.00022 0.00022 -0.00101 D23 -0.00091 0.00002 0.00000 0.00016 0.00016 -0.00075 D24 3.14068 0.00001 0.00000 0.00009 0.00009 3.14077 D25 0.00023 -0.00001 0.00000 -0.00009 -0.00008 0.00015 D26 -3.14158 0.00000 0.00000 0.00003 0.00004 -3.14154 D27 -3.14083 -0.00002 0.00000 -0.00023 -0.00023 -3.14106 D28 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00044 D29 -0.00066 0.00000 0.00000 0.00015 0.00016 -0.00050 D30 3.14138 0.00000 0.00000 0.00003 0.00003 3.14142 D31 3.14116 0.00000 0.00000 0.00003 0.00004 3.14119 D32 0.00001 -0.00001 0.00000 -0.00009 -0.00009 -0.00008 Item Value Threshold Converged? Maximum Force 0.097690 0.000450 NO RMS Force 0.019242 0.000300 NO Maximum Displacement 0.416524 0.001800 NO RMS Displacement 0.098338 0.001200 NO Predicted change in Energy=-2.972039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846618 -0.601504 0.000090 2 6 0 -2.392959 -0.659329 0.000238 3 6 0 -1.650560 0.625634 0.000032 4 6 0 -2.426898 1.856072 -0.001223 5 6 0 -3.792655 1.833574 -0.001649 6 6 0 -4.509426 0.592906 -0.000693 7 1 0 -4.422513 -1.531516 0.000527 8 1 0 -1.908682 2.819423 -0.001469 9 1 0 -4.347541 2.775867 -0.002643 10 1 0 -5.602850 0.602835 -0.000894 11 6 0 -1.785133 -1.887980 0.001682 12 1 0 -0.713983 -1.995893 0.000670 13 1 0 -2.368219 -2.791257 0.003741 14 6 0 -0.282597 0.713118 0.000739 15 1 0 0.210775 1.668066 -0.000317 16 1 0 0.344141 -0.162528 0.002425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454808 0.000000 3 C 2.515659 1.484010 0.000000 4 C 2.838183 2.515630 1.454881 0.000000 5 C 2.435676 2.858972 2.459206 1.365943 0.000000 6 C 1.365990 2.459171 2.859053 2.435675 1.432836 7 H 1.093882 2.209026 3.512409 3.931696 3.423530 8 H 3.931709 3.512299 2.208923 1.093889 2.126324 9 H 3.414318 3.952338 3.449234 2.129529 1.093534 10 H 2.129503 3.449124 3.952356 3.414275 2.188954 11 C 2.429968 1.370780 2.517214 3.798657 4.228489 12 H 3.428954 2.146011 2.783807 4.215651 4.913557 13 H 2.642100 2.132074 3.491445 4.647701 4.839226 14 C 3.798747 2.517387 1.370758 2.429891 3.684554 15 H 4.649019 3.492305 2.133361 2.644364 4.006850 16 H 4.213688 2.781822 2.144770 3.428325 4.593204 6 7 8 9 10 6 C 0.000000 7 H 2.126199 0.000000 8 H 3.423631 5.024940 0.000000 9 H 2.188957 4.308037 2.439247 0.000000 10 H 1.093469 2.438986 4.308147 2.509556 0.000000 11 C 3.684640 2.661360 4.709025 5.321412 4.558413 12 H 4.594265 3.737491 4.961309 5.997704 5.536643 13 H 4.004665 2.409788 5.629470 5.908521 4.688573 14 C 4.228538 4.709276 2.660955 4.558367 5.321396 15 H 4.841101 5.630690 2.411996 4.690999 5.910410 16 H 4.912006 4.959346 3.737280 5.535889 5.996040 11 12 13 14 15 11 C 0.000000 12 H 1.076572 0.000000 13 H 1.075129 1.835514 0.000000 14 C 3.003885 2.743143 4.078047 0.000000 15 H 4.077880 3.778858 5.151386 1.074868 0.000000 16 H 2.740619 2.116803 3.777183 1.076829 1.835447 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 -0.675039 -1.419038 -0.000024 2 6 0 0.612644 -0.742030 -0.000431 3 6 0 0.612804 0.741980 -0.000005 4 6 0 -0.674878 1.419145 -0.000131 5 6 0 -1.846271 0.716550 -0.000090 6 6 0 -1.846393 -0.716286 0.000257 7 1 0 -0.708555 -2.512406 -0.000030 8 1 0 -0.707984 2.512534 0.000110 9 1 0 -2.798070 1.254969 -0.000233 10 1 0 -2.798183 -1.254587 0.000450 11 6 0 1.753514 -1.501933 -0.000055 12 1 0 2.735025 -1.059618 -0.001521 13 1 0 1.700400 -2.575749 0.001581 14 6 0 1.753602 1.501951 0.000279 15 1 0 1.703186 2.575637 -0.000287 16 1 0 2.734285 1.057183 0.001135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1679039 2.3701237 1.3557759 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 186.4783050124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000001 -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) = 0.913217877294E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019542234 0.018239171 -0.000006868 2 6 0.020327478 -0.026874438 0.000138422 3 6 0.033355693 -0.003897945 -0.000058569 4 6 -0.025486947 0.007787679 -0.000000653 5 6 0.022105449 0.015459305 0.000008896 6 6 -0.002284086 -0.026901236 -0.000019142 7 1 0.004517015 0.000323049 0.000005190 8 1 0.001952843 -0.004067856 -0.000014552 9 1 -0.001382525 -0.003159813 0.000005345 10 1 0.002017678 0.002780859 0.000004575 11 6 -0.011340150 0.031581329 -0.000066373 12 1 -0.000433842 -0.002899820 0.000039623 13 1 0.002877379 -0.002995181 -0.000034429 14 6 -0.032981366 -0.006383148 -0.000005493 15 1 0.003906834 -0.000908628 0.000024369 16 1 0.002390781 0.001916674 -0.000020342 ------------------------------------------------------------------- Cartesian Forces: Max 0.033355693 RMS 0.012512487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026972396 RMS 0.005948078 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= -2.33D-02 DEPred=-2.97D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 7.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02318 0.02329 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15551 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16204 0.22000 0.22350 0.24451 0.25000 Eigenvalues --- 0.26073 0.33508 0.33712 0.33721 0.33726 Eigenvalues --- 0.37183 0.37230 0.37230 0.37249 0.39260 Eigenvalues --- 0.42355 0.44019 0.46435 0.46460 0.48254 Eigenvalues --- 0.53930 0.73733 RFO step: Lambda=-6.47028676D-03 EMin= 2.15224340D-02 Quartic linear search produced a step of 0.05993. Iteration 1 RMS(Cart)= 0.01808452 RMS(Int)= 0.00024598 Iteration 2 RMS(Cart)= 0.00022737 RMS(Int)= 0.00003754 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74919 0.00910 0.00676 0.02836 0.03515 2.78434 R2 2.58135 -0.01435 -0.00327 -0.03614 -0.03945 2.54190 R3 2.06714 -0.00265 -0.00065 -0.00893 -0.00958 2.05756 R4 2.80437 -0.00506 0.01011 0.00059 0.01078 2.81516 R5 2.59040 -0.02697 0.00176 -0.05029 -0.04853 2.54187 R6 2.74933 0.00907 0.00673 0.02830 0.03507 2.78439 R7 2.59036 -0.02697 0.00176 -0.05030 -0.04854 2.54182 R8 2.58126 -0.01433 -0.00327 -0.03610 -0.03941 2.54185 R9 2.06715 -0.00266 -0.00066 -0.00896 -0.00961 2.05754 R10 2.70767 0.01283 0.00427 0.03334 0.03753 2.74520 R11 2.06648 -0.00202 -0.00071 -0.00706 -0.00776 2.05872 R12 2.06636 -0.00199 -0.00069 -0.00695 -0.00765 2.05871 R13 2.03443 -0.00014 0.00074 0.00048 0.00122 2.03565 R14 2.03170 0.00096 0.00058 0.00335 0.00393 2.03563 R15 2.03121 0.00099 0.00055 0.00340 0.00395 2.03516 R16 2.03491 -0.00017 0.00077 0.00044 0.00121 2.03612 A1 2.11717 0.00184 0.00137 0.01005 0.01142 2.12859 A2 2.08548 -0.00471 -0.00053 -0.02894 -0.02947 2.05601 A3 2.08053 0.00287 -0.00084 0.01888 0.01805 2.09859 A4 2.05494 -0.00146 -0.00237 -0.00815 -0.01041 2.04454 A5 2.06996 0.00628 -0.00144 0.02375 0.02225 2.09221 A6 2.15828 -0.00482 0.00382 -0.01560 -0.01184 2.14644 A7 2.05482 -0.00143 -0.00237 -0.00804 -0.01028 2.04454 A8 2.15857 -0.00486 0.00383 -0.01574 -0.01197 2.14659 A9 2.06979 0.00629 -0.00147 0.02378 0.02226 2.09205 A10 2.11719 0.00183 0.00137 0.01003 0.01140 2.12858 A11 2.08520 -0.00468 -0.00053 -0.02877 -0.02930 2.05590 A12 2.08080 0.00285 -0.00084 0.01874 0.01790 2.09870 A13 2.11115 -0.00039 0.00100 -0.00198 -0.00109 2.11006 A14 2.08652 0.00308 -0.00048 0.01936 0.01894 2.10546 A15 2.08552 -0.00269 -0.00052 -0.01739 -0.01784 2.06767 A16 2.11109 -0.00038 0.00100 -0.00192 -0.00103 2.11006 A17 2.08649 0.00308 -0.00048 0.01936 0.01894 2.10543 A18 2.08560 -0.00270 -0.00052 -0.01745 -0.01791 2.06769 A19 2.13061 0.00123 0.00193 0.01041 0.01234 2.14295 A20 2.10896 0.00349 0.00099 0.02349 0.02448 2.13344 A21 2.04361 -0.00472 -0.00292 -0.03389 -0.03682 2.00680 A22 2.11154 0.00319 0.00079 0.02132 0.02211 2.13365 A23 2.12815 0.00152 0.00214 0.01248 0.01462 2.14277 A24 2.04350 -0.00471 -0.00293 -0.03380 -0.03673 2.00677 D1 0.00040 -0.00001 -0.00001 -0.00031 -0.00032 0.00009 D2 3.14106 0.00001 0.00002 0.00047 0.00049 3.14155 D3 -3.14129 -0.00001 -0.00001 -0.00026 -0.00027 -3.14155 D4 -0.00063 0.00001 0.00002 0.00051 0.00054 -0.00009 D5 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00002 D6 3.14148 0.00000 0.00000 0.00018 0.00019 -3.14152 D7 -3.14130 -0.00001 0.00000 -0.00023 -0.00023 -3.14153 D8 -0.00002 0.00000 0.00000 0.00014 0.00015 0.00012 D9 -0.00071 0.00001 0.00002 0.00054 0.00056 -0.00016 D10 3.14107 0.00001 0.00001 0.00028 0.00029 3.14136 D11 -3.14132 -0.00001 -0.00001 -0.00029 -0.00029 3.14157 D12 0.00046 -0.00002 -0.00002 -0.00055 -0.00056 -0.00010 D13 3.14028 0.00002 0.00000 0.00057 0.00057 3.14085 D14 -0.00114 0.00002 0.00001 0.00065 0.00067 -0.00048 D15 -0.00231 0.00004 0.00003 0.00140 0.00143 -0.00088 D16 3.13946 0.00004 0.00004 0.00148 0.00152 3.14098 D17 0.00046 -0.00001 -0.00001 -0.00031 -0.00032 0.00014 D18 -3.14152 0.00000 0.00000 0.00009 0.00008 -3.14144 D19 -3.14132 0.00000 0.00000 -0.00006 -0.00006 -3.14138 D20 -0.00011 0.00001 0.00001 0.00033 0.00034 0.00023 D21 3.14065 0.00002 0.00002 0.00073 0.00075 3.14140 D22 -0.00101 0.00002 0.00001 0.00068 0.00069 -0.00032 D23 -0.00075 0.00001 0.00001 0.00047 0.00048 -0.00027 D24 3.14077 0.00001 0.00001 0.00042 0.00042 3.14119 D25 0.00015 0.00000 0.00000 -0.00018 -0.00018 -0.00004 D26 -3.14154 0.00000 0.00000 0.00008 0.00009 -3.14146 D27 -3.14106 -0.00001 -0.00001 -0.00056 -0.00058 3.14154 D28 0.00044 -0.00001 -0.00001 -0.00030 -0.00031 0.00013 D29 -0.00050 0.00001 0.00001 0.00044 0.00045 -0.00005 D30 3.14142 0.00000 0.00000 0.00007 0.00007 3.14149 D31 3.14119 0.00000 0.00000 0.00018 0.00018 3.14137 D32 -0.00008 -0.00001 -0.00001 -0.00020 -0.00020 -0.00027 Item Value Threshold Converged? Maximum Force 0.026972 0.000450 NO RMS Force 0.005948 0.000300 NO Maximum Displacement 0.071652 0.001800 NO RMS Displacement 0.018105 0.001200 NO Predicted change in Energy=-3.255413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861401 -0.590644 0.000235 2 6 0 -2.389852 -0.664635 0.000680 3 6 0 -1.644501 0.625212 0.000045 4 6 0 -2.443420 1.863253 -0.001181 5 6 0 -3.788354 1.842697 -0.001554 6 6 0 -4.515179 0.584901 -0.000800 7 1 0 -4.416949 -1.527062 0.000729 8 1 0 -1.909405 2.812104 -0.001800 9 1 0 -4.357728 2.771493 -0.002594 10 1 0 -5.604202 0.614405 -0.001038 11 6 0 -1.779267 -1.863168 0.001775 12 1 0 -0.707536 -1.971757 0.001472 13 1 0 -2.330303 -2.788768 0.002786 14 6 0 -0.301235 0.694879 0.000629 15 1 0 0.225481 1.634245 -0.000018 16 1 0 0.328131 -0.179669 0.001889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473409 0.000000 3 C 2.528429 1.489716 0.000000 4 C 2.834128 2.528456 1.473437 0.000000 5 C 2.434438 2.870980 2.465436 1.345091 0.000000 6 C 1.345114 2.465433 2.870962 2.434414 1.452697 7 H 1.088812 2.202930 3.509808 3.922888 3.427888 8 H 3.922880 3.509779 2.202878 1.088803 2.114284 9 H 3.398575 3.959737 3.459498 2.118838 1.089426 10 H 2.118844 3.459479 3.959716 3.398553 2.192260 11 C 2.440206 1.345101 2.492027 3.785144 4.215433 12 H 3.443014 2.130436 2.760825 4.209585 4.903214 13 H 2.678810 2.124969 3.482183 4.653398 4.855554 14 C 3.785149 2.492107 1.345071 2.440093 3.671170 15 H 4.653251 3.482071 2.124849 2.678709 4.019245 16 H 4.209642 2.760910 2.130520 3.443114 4.586439 6 7 8 9 10 6 C 0.000000 7 H 2.114246 0.000000 8 H 3.427900 5.011601 0.000000 9 H 2.192254 4.298963 2.448660 0.000000 10 H 1.089422 2.448562 4.299000 2.491330 0.000000 11 C 3.671276 2.659010 4.677084 5.303636 4.557248 12 H 4.586355 3.735973 4.932528 5.985176 5.537651 13 H 4.019371 2.438442 5.616667 5.918360 4.722290 14 C 4.215379 4.677191 2.658732 4.557133 5.303577 15 H 4.855408 5.616584 2.438257 4.722197 5.918216 16 H 4.903288 4.932672 3.735945 5.537748 5.985243 11 12 13 14 15 11 C 0.000000 12 H 1.077218 0.000000 13 H 1.077209 1.816833 0.000000 14 C 2.954350 2.697412 4.031491 0.000000 15 H 4.031242 3.724752 5.108335 1.076958 0.000000 16 H 2.697275 2.069828 3.724872 1.077468 1.816817 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 -0.689300 -1.417081 0.000030 2 6 0 0.621834 -0.744876 -0.000081 3 6 0 0.621826 0.744840 -0.000029 4 6 0 -0.689340 1.417047 -0.000081 5 6 0 -1.843541 0.726332 -0.000010 6 6 0 -1.843529 -0.726365 0.000075 7 1 0 -0.701788 -2.505821 0.000032 8 1 0 -0.701717 2.505779 -0.000191 9 1 0 -2.801233 1.245634 -0.000179 10 1 0 -2.801201 -1.245696 0.000229 11 6 0 1.750167 -1.477107 -0.000067 12 1 0 2.732436 -1.034902 -0.000814 13 1 0 1.736174 -2.554224 0.000458 14 6 0 1.750011 1.477243 0.000147 15 1 0 1.736061 2.554111 0.000005 16 1 0 2.732504 1.034925 0.000556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2060532 2.3653728 1.3611436 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 186.7398899441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000060 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) = 0.877592256747E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.001607431 -0.000424673 0.000008478 2 6 0.000035988 -0.000090271 0.000018382 3 6 0.000051306 0.000043129 -0.000010038 4 6 0.001196095 -0.001195743 -0.000006347 5 6 -0.001741875 0.003615939 -0.000015166 6 6 -0.003987251 -0.000316510 0.000006247 7 1 0.002080482 -0.001993263 0.000003647 8 1 0.002758218 -0.000797710 0.000001863 9 1 -0.002151300 -0.001055952 0.000007299 10 1 -0.000160300 0.002392228 -0.000006055 11 6 -0.002009525 0.004864049 -0.000026199 12 1 0.001016027 -0.002233036 0.000022108 13 1 0.001432765 -0.002184459 -0.000006789 14 6 -0.005169125 -0.000903583 0.000006102 15 1 0.002664235 -0.000047602 0.000005425 16 1 0.002376829 0.000327456 -0.000008956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169125 RMS 0.001748329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004838554 RMS 0.001481679 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.56D-03 DEPred=-3.26D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4289D-01 Trust test= 1.09D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02331 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.11706 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16220 0.22000 0.22223 0.24449 0.25000 Eigenvalues --- 0.26045 0.33704 0.33721 0.33723 0.33809 Eigenvalues --- 0.36883 0.37230 0.37230 0.37241 0.42348 Eigenvalues --- 0.42691 0.45751 0.46451 0.47896 0.51497 Eigenvalues --- 0.53930 0.74044 RFO step: Lambda=-7.29152385D-04 EMin= 2.15228592D-02 Quartic linear search produced a step of 0.08196. Iteration 1 RMS(Cart)= 0.01181541 RMS(Int)= 0.00011087 Iteration 2 RMS(Cart)= 0.00011251 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78434 -0.00043 0.00288 0.00223 0.00511 2.78945 R2 2.54190 0.00482 -0.00323 0.00949 0.00625 2.54815 R3 2.05756 0.00065 -0.00079 0.00168 0.00089 2.05845 R4 2.81516 -0.00194 0.00088 -0.00010 0.00078 2.81594 R5 2.54187 -0.00020 -0.00398 0.00008 -0.00389 2.53798 R6 2.78439 -0.00043 0.00287 0.00222 0.00509 2.78948 R7 2.54182 -0.00016 -0.00398 0.00016 -0.00382 2.53800 R8 2.54185 0.00484 -0.00323 0.00954 0.00631 2.54816 R9 2.05754 0.00066 -0.00079 0.00169 0.00090 2.05844 R10 2.74520 0.00192 0.00308 0.00738 0.01046 2.75565 R11 2.05872 0.00022 -0.00064 0.00031 -0.00033 2.05839 R12 2.05871 0.00023 -0.00063 0.00032 -0.00031 2.05840 R13 2.03565 0.00124 0.00010 0.00391 0.00401 2.03965 R14 2.03563 0.00114 0.00032 0.00358 0.00390 2.03953 R15 2.03516 0.00126 0.00032 0.00390 0.00422 2.03938 R16 2.03612 0.00112 0.00010 0.00360 0.00370 2.03982 A1 2.12859 0.00061 0.00094 0.00385 0.00479 2.13338 A2 2.05601 -0.00319 -0.00242 -0.02097 -0.02338 2.03263 A3 2.09859 0.00258 0.00148 0.01711 0.01859 2.11718 A4 2.04454 0.00070 -0.00085 -0.00016 -0.00101 2.04353 A5 2.09221 0.00064 0.00182 0.00295 0.00477 2.09698 A6 2.14644 -0.00134 -0.00097 -0.00279 -0.00376 2.14268 A7 2.04454 0.00070 -0.00084 -0.00018 -0.00102 2.04352 A8 2.14659 -0.00136 -0.00098 -0.00287 -0.00386 2.14274 A9 2.09205 0.00066 0.00182 0.00305 0.00487 2.09692 A10 2.12858 0.00061 0.00093 0.00385 0.00478 2.13337 A11 2.05590 -0.00318 -0.00240 -0.02088 -0.02329 2.03262 A12 2.09870 0.00257 0.00147 0.01704 0.01850 2.11720 A13 2.11006 -0.00132 -0.00009 -0.00368 -0.00377 2.10628 A14 2.10546 0.00311 0.00155 0.01812 0.01968 2.12513 A15 2.06767 -0.00180 -0.00146 -0.01444 -0.01590 2.05177 A16 2.11006 -0.00131 -0.00008 -0.00368 -0.00377 2.10629 A17 2.10543 0.00311 0.00155 0.01813 0.01969 2.12512 A18 2.06769 -0.00180 -0.00147 -0.01445 -0.01592 2.05177 A19 2.14295 0.00128 0.00101 0.00963 0.01064 2.15359 A20 2.13344 0.00175 0.00201 0.01217 0.01417 2.14762 A21 2.00680 -0.00303 -0.00302 -0.02180 -0.02482 1.98198 A22 2.13365 0.00175 0.00181 0.01202 0.01384 2.14748 A23 2.14277 0.00129 0.00120 0.00978 0.01097 2.15374 A24 2.00677 -0.00303 -0.00301 -0.02180 -0.02481 1.98196 D1 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 D2 3.14155 0.00000 0.00004 0.00007 0.00011 -3.14153 D3 -3.14155 0.00000 -0.00002 0.00002 0.00000 -3.14156 D4 -0.00009 0.00000 0.00004 0.00008 0.00013 0.00003 D5 0.00002 0.00000 -0.00002 0.00005 0.00003 0.00005 D6 -3.14152 0.00000 0.00002 -0.00006 -0.00004 -3.14156 D7 -3.14153 0.00000 -0.00002 0.00004 0.00002 -3.14151 D8 0.00012 0.00000 0.00001 -0.00006 -0.00005 0.00007 D9 -0.00016 0.00000 0.00005 -0.00005 0.00000 -0.00016 D10 3.14136 0.00000 0.00002 0.00001 0.00003 3.14138 D11 3.14157 0.00000 -0.00002 -0.00011 -0.00014 3.14143 D12 -0.00010 0.00000 -0.00005 -0.00006 -0.00011 -0.00021 D13 3.14085 0.00002 0.00005 0.00061 0.00065 3.14151 D14 -0.00048 0.00001 0.00005 0.00022 0.00027 -0.00020 D15 -0.00088 0.00002 0.00012 0.00067 0.00079 -0.00009 D16 3.14098 0.00001 0.00012 0.00029 0.00041 3.14139 D17 0.00014 0.00000 -0.00003 0.00003 0.00000 0.00014 D18 -3.14144 0.00000 0.00001 -0.00003 -0.00002 -3.14146 D19 -3.14138 0.00000 -0.00001 -0.00002 -0.00002 -3.14140 D20 0.00023 0.00000 0.00003 -0.00008 -0.00005 0.00018 D21 3.14140 0.00000 0.00006 0.00009 0.00015 3.14155 D22 -0.00032 0.00001 0.00006 0.00028 0.00034 0.00002 D23 -0.00027 0.00000 0.00004 0.00014 0.00018 -0.00009 D24 3.14119 0.00001 0.00003 0.00034 0.00037 3.14156 D25 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00003 D26 -3.14146 0.00000 0.00001 -0.00016 -0.00015 3.14158 D27 3.14154 0.00000 -0.00005 0.00008 0.00004 3.14158 D28 0.00013 0.00000 -0.00003 -0.00010 -0.00013 0.00000 D29 -0.00005 0.00000 0.00004 -0.00006 -0.00003 -0.00008 D30 3.14149 0.00000 0.00001 0.00004 0.00004 3.14153 D31 3.14137 0.00000 0.00001 0.00012 0.00013 3.14151 D32 -0.00027 0.00000 -0.00002 0.00022 0.00020 -0.00007 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.043111 0.001800 NO RMS Displacement 0.011808 0.001200 NO Predicted change in Energy=-3.955177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866350 -0.587907 0.000279 2 6 0 -2.392177 -0.663545 0.000737 3 6 0 -1.646603 0.626650 0.000058 4 6 0 -2.448227 1.866150 -0.001223 5 6 0 -3.796567 1.850639 -0.001605 6 6 0 -4.526167 0.588055 -0.000787 7 1 0 -4.401057 -1.536920 0.000816 8 1 0 -1.892961 2.803278 -0.001838 9 1 0 -4.380541 2.770118 -0.002538 10 1 0 -5.614417 0.634887 -0.001086 11 6 0 -1.778050 -1.857951 0.001726 12 1 0 -0.704985 -1.974156 0.002025 13 1 0 -2.313437 -2.795069 0.002405 14 6 0 -0.305097 0.691023 0.000618 15 1 0 0.239296 1.622847 0.000091 16 1 0 0.331622 -0.180611 0.001578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476113 0.000000 3 C 2.530302 1.490129 0.000000 4 C 2.834338 2.530317 1.476131 0.000000 5 C 2.439544 2.879833 2.473964 1.348429 0.000000 6 C 1.348424 2.473949 2.879824 2.439541 1.458230 7 H 1.089284 2.190522 3.502579 3.923575 3.441071 8 H 3.923570 3.502583 2.190527 1.089279 2.128670 9 H 3.397165 3.967826 3.474030 2.133307 1.089252 10 H 2.133299 3.474013 3.967824 3.397171 2.186923 11 C 2.444179 1.343040 2.488076 3.783923 4.222328 12 H 3.451944 2.136427 2.766015 4.217447 4.918023 13 H 2.698724 2.132979 3.486092 4.663169 4.876709 14 C 3.783938 2.488123 1.343049 2.444163 3.679005 15 H 4.663021 3.486006 2.132843 2.698514 4.042286 16 H 4.217685 2.766280 2.136597 3.452072 4.600862 6 7 8 9 10 6 C 0.000000 7 H 2.128656 0.000000 8 H 3.441074 5.012771 0.000000 9 H 2.186917 4.307088 2.487801 0.000000 10 H 1.089257 2.487769 4.307105 2.466103 0.000000 11 C 3.679008 2.642580 4.662646 5.309614 4.575146 12 H 4.600692 3.721845 4.922924 6.001489 5.559644 13 H 4.042489 2.437437 5.614118 5.936687 4.760366 14 C 4.222326 4.662684 2.642526 4.575138 5.309617 15 H 4.876519 5.614001 2.437200 4.760161 5.936499 16 H 4.918229 4.923193 3.721879 5.559793 6.001702 11 12 13 14 15 11 C 0.000000 12 H 1.079339 0.000000 13 H 1.079274 1.805829 0.000000 14 C 2.943953 2.695013 4.023217 0.000000 15 H 4.023138 3.718885 5.102395 1.079194 0.000000 16 H 2.695215 2.071560 3.719104 1.079425 1.805821 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 -0.691261 -1.417166 0.000066 2 6 0 0.622976 -0.745086 -0.000028 3 6 0 0.623000 0.745043 -0.000008 4 6 0 -0.691233 1.417172 -0.000108 5 6 0 -1.850913 0.729129 -0.000048 6 6 0 -1.850921 -0.729100 0.000086 7 1 0 -0.679411 -2.506385 0.000085 8 1 0 -0.679336 2.506386 -0.000222 9 1 0 -2.816581 1.233069 -0.000109 10 1 0 -2.816599 -1.233033 0.000188 11 6 0 1.752304 -1.471980 -0.000123 12 1 0 2.739543 -1.035711 -0.000271 13 1 0 1.757613 -2.551241 0.000048 14 6 0 1.752316 1.471973 0.000148 15 1 0 1.757453 2.551154 0.000122 16 1 0 2.739714 1.035848 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2130006 2.3513028 1.3577148 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 186.5823511239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873392748865E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002824 0.002031471 -0.000000686 2 6 -0.001689743 0.002657525 -0.000003239 3 6 -0.003139739 0.000138271 -0.000001609 4 6 -0.001262928 -0.001894456 0.000000569 5 6 0.001958696 -0.000320592 0.000001742 6 6 0.001248564 -0.001530200 0.000000820 7 1 0.000216680 -0.000359328 0.000002257 8 1 0.000418147 -0.000006551 0.000000118 9 1 -0.000133975 -0.000528071 0.000000627 10 1 0.000392868 0.000380648 -0.000001153 11 6 -0.000520958 0.000533460 0.000007388 12 1 0.000234211 -0.000726334 0.000000419 13 1 0.000565375 -0.000483766 -0.000005590 14 6 -0.000729031 0.000131818 -0.000005765 15 1 0.000732328 -0.000215060 0.000002960 16 1 0.000706683 0.000191165 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139739 RMS 0.000938278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440856 RMS 0.000675676 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.20D-04 DEPred=-3.96D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 8.4853D-01 2.2054D-01 Trust test= 1.06D+00 RLast= 7.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02332 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16021 Eigenvalues --- 0.16388 0.22000 0.22430 0.24449 0.25000 Eigenvalues --- 0.26415 0.33708 0.33721 0.33725 0.33784 Eigenvalues --- 0.36818 0.37230 0.37230 0.37240 0.42344 Eigenvalues --- 0.43918 0.45859 0.46451 0.47669 0.53930 Eigenvalues --- 0.58072 0.76406 RFO step: Lambda=-9.26012366D-05 EMin= 2.15231338D-02 Quartic linear search produced a step of 0.08879. Iteration 1 RMS(Cart)= 0.00303030 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78945 -0.00243 0.00045 -0.00441 -0.00396 2.78549 R2 2.54815 -0.00225 0.00056 -0.00577 -0.00521 2.54294 R3 2.05845 0.00021 0.00008 0.00053 0.00060 2.05905 R4 2.81594 -0.00202 0.00007 -0.00324 -0.00317 2.81276 R5 2.53798 0.00073 -0.00035 0.00131 0.00096 2.53894 R6 2.78948 -0.00244 0.00045 -0.00444 -0.00399 2.78549 R7 2.53800 0.00071 -0.00034 0.00128 0.00094 2.53894 R8 2.54816 -0.00226 0.00056 -0.00578 -0.00522 2.54294 R9 2.05844 0.00021 0.00008 0.00053 0.00061 2.05905 R10 2.75565 -0.00088 0.00093 -0.00093 0.00000 2.75565 R11 2.05839 -0.00037 -0.00003 -0.00136 -0.00139 2.05700 R12 2.05840 -0.00038 -0.00003 -0.00136 -0.00139 2.05701 R13 2.03965 0.00031 0.00036 0.00111 0.00146 2.04112 R14 2.03953 0.00014 0.00035 0.00060 0.00095 2.04048 R15 2.03938 0.00018 0.00038 0.00073 0.00111 2.04049 R16 2.03982 0.00026 0.00033 0.00096 0.00129 2.04111 A1 2.13338 -0.00022 0.00043 -0.00063 -0.00020 2.13317 A2 2.03263 -0.00027 -0.00208 -0.00278 -0.00486 2.02777 A3 2.11718 0.00048 0.00165 0.00341 0.00506 2.12224 A4 2.04353 0.00021 -0.00009 0.00034 0.00025 2.04377 A5 2.09698 -0.00015 0.00042 -0.00060 -0.00018 2.09680 A6 2.14268 -0.00006 -0.00033 0.00027 -0.00007 2.14261 A7 2.04352 0.00021 -0.00009 0.00034 0.00025 2.04378 A8 2.14274 -0.00007 -0.00034 0.00023 -0.00011 2.14262 A9 2.09692 -0.00014 0.00043 -0.00057 -0.00014 2.09678 A10 2.13337 -0.00021 0.00042 -0.00062 -0.00020 2.13317 A11 2.03262 -0.00027 -0.00207 -0.00277 -0.00484 2.02778 A12 2.11720 0.00048 0.00164 0.00339 0.00503 2.12223 A13 2.10628 0.00000 -0.00034 0.00029 -0.00005 2.10624 A14 2.12513 0.00041 0.00175 0.00310 0.00485 2.12998 A15 2.05177 -0.00041 -0.00141 -0.00339 -0.00480 2.04697 A16 2.10629 0.00000 -0.00033 0.00028 -0.00005 2.10624 A17 2.12512 0.00041 0.00175 0.00311 0.00486 2.12998 A18 2.05177 -0.00041 -0.00141 -0.00339 -0.00481 2.04696 A19 2.15359 0.00045 0.00094 0.00373 0.00468 2.15827 A20 2.14762 0.00052 0.00126 0.00415 0.00541 2.15303 A21 1.98198 -0.00097 -0.00220 -0.00788 -0.01009 1.97189 A22 2.14748 0.00054 0.00123 0.00424 0.00547 2.15295 A23 2.15374 0.00043 0.00097 0.00363 0.00460 2.15834 A24 1.98196 -0.00097 -0.00220 -0.00787 -0.01007 1.97189 D1 0.00007 0.00000 0.00000 0.00001 0.00000 0.00007 D2 -3.14153 0.00000 0.00001 0.00004 0.00005 -3.14148 D3 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D4 0.00003 0.00000 0.00001 0.00006 0.00007 0.00010 D5 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D6 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D7 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D8 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D9 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D10 3.14138 0.00000 0.00000 0.00002 0.00002 3.14141 D11 3.14143 0.00000 -0.00001 -0.00002 -0.00003 3.14141 D12 -0.00021 0.00000 -0.00001 -0.00002 -0.00003 -0.00023 D13 3.14151 0.00000 0.00006 0.00000 0.00006 3.14157 D14 -0.00020 0.00001 0.00002 0.00021 0.00024 0.00004 D15 -0.00009 0.00000 0.00007 0.00004 0.00011 0.00002 D16 3.14139 0.00001 0.00004 0.00025 0.00029 -3.14151 D17 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00013 D18 -3.14146 0.00000 0.00000 0.00000 -0.00001 -3.14147 D19 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14142 D20 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D21 3.14155 0.00000 0.00001 0.00010 0.00011 -3.14153 D22 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 D23 -0.00009 0.00000 0.00002 0.00010 0.00011 0.00002 D24 3.14156 0.00000 0.00003 -0.00002 0.00001 3.14158 D25 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D26 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D27 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D28 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D29 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D30 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D31 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D32 -0.00007 0.00000 0.00002 0.00001 0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.008832 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-4.902732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866738 -0.585989 0.000318 2 6 0 -2.394637 -0.661140 0.000778 3 6 0 -1.649915 0.627610 0.000059 4 6 0 -2.450092 1.865531 -0.001236 5 6 0 -3.795668 1.850115 -0.001616 6 6 0 -4.525269 0.587532 -0.000787 7 1 0 -4.396738 -1.538005 0.000915 8 1 0 -1.889908 2.800103 -0.001872 9 1 0 -4.383654 2.766161 -0.002550 10 1 0 -5.612547 0.639561 -0.001110 11 6 0 -1.780185 -1.855950 0.001753 12 1 0 -0.706897 -1.977178 0.002110 13 1 0 -2.310668 -2.796430 0.002207 14 6 0 -0.307906 0.691868 0.000594 15 1 0 0.241972 1.621146 0.000141 16 1 0 0.333132 -0.177446 0.001552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474018 0.000000 3 C 2.527276 1.488451 0.000000 4 C 2.831402 2.527280 1.474020 0.000000 5 C 2.437141 2.875638 2.469570 1.345665 0.000000 6 C 1.345666 2.469570 2.875633 2.437138 1.458229 7 H 1.089603 2.185704 3.497846 3.920905 3.441024 8 H 3.920902 3.497850 2.185709 1.089601 2.129412 9 H 3.391773 3.962650 3.470841 2.133026 1.088517 10 H 2.133032 3.470846 3.962650 3.391773 2.183229 11 C 2.442643 1.343549 2.486975 3.781297 4.218661 12 H 3.452536 2.140193 2.770236 4.219616 4.918200 13 H 2.703222 2.136941 3.487212 4.664047 4.878075 14 C 3.781296 2.486981 1.343547 2.442632 3.675054 15 H 4.664005 3.487196 2.136902 2.703134 4.044128 16 H 4.219693 2.770322 2.140232 3.452549 4.599782 6 7 8 9 10 6 C 0.000000 7 H 2.129421 0.000000 8 H 3.441017 5.010327 0.000000 9 H 2.183227 4.304188 2.493977 0.000000 10 H 1.088522 2.493991 4.304181 2.456137 0.000000 11 C 3.675065 2.635800 4.657347 5.304902 4.573246 12 H 4.599752 3.715885 4.921580 6.001486 5.559922 13 H 4.044214 2.436252 5.612329 5.936305 4.765338 14 C 4.218654 4.657347 2.635791 4.573229 5.304899 15 H 4.878006 5.612296 2.436156 4.765237 5.936236 16 H 4.918257 4.921665 3.715873 5.559938 6.001550 11 12 13 14 15 11 C 0.000000 12 H 1.080113 0.000000 13 H 1.079775 1.800904 0.000000 14 C 2.942615 2.698704 4.022347 0.000000 15 H 4.022352 3.721329 5.102053 1.079780 0.000000 16 H 2.698793 2.078629 3.721392 1.080109 1.800900 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 -0.691393 -1.415704 0.000088 2 6 0 0.620800 -0.744230 0.000001 3 6 0 0.620798 0.744221 -0.000005 4 6 0 -0.691396 1.415698 -0.000112 5 6 0 -1.848726 0.729112 -0.000055 6 6 0 -1.848724 -0.729118 0.000075 7 1 0 -0.673958 -2.505168 0.000152 8 1 0 -0.673969 2.505159 -0.000238 9 1 0 -2.816153 1.228065 -0.000112 10 1 0 -2.816156 -1.228072 0.000153 11 6 0 1.750617 -1.471304 -0.000117 12 1 0 2.740560 -1.039264 -0.000209 13 1 0 1.761863 -2.551021 -0.000188 14 6 0 1.750603 1.471311 0.000131 15 1 0 1.761755 2.551032 0.000187 16 1 0 2.740582 1.039364 0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171134 2.3554428 1.3598295 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 186.6628604186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 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) = 0.872957651549E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 0.001136735 -0.001183564 0.000001748 2 6 0.000135099 0.000700559 -0.000004626 3 6 -0.000541812 -0.000470667 0.000003936 4 6 0.001592898 -0.000395372 0.000000153 5 6 -0.001036953 0.000041577 -0.000000267 6 6 -0.000555754 0.000875834 -0.000000687 7 1 -0.000297359 -0.000163143 0.000000702 8 1 -0.000005616 0.000339869 0.000000393 9 1 -0.000058367 0.000135005 -0.000000310 10 1 -0.000143768 -0.000017300 -0.000000388 11 6 -0.000077900 0.000086703 -0.000003664 12 1 -0.000099235 -0.000032791 0.000000814 13 1 0.000116283 0.000104492 0.000002538 14 6 -0.000110422 0.000032599 0.000001528 15 1 -0.000028548 -0.000154164 -0.000001699 16 1 -0.000025282 0.000100363 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592898 RMS 0.000431433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182176 RMS 0.000242840 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.35D-05 DEPred=-4.90D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3833D-02 Trust test= 8.87D-01 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02332 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09274 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16038 Eigenvalues --- 0.16661 0.22000 0.22274 0.24449 0.25000 Eigenvalues --- 0.26291 0.33488 0.33716 0.33721 0.33807 Eigenvalues --- 0.37011 0.37210 0.37230 0.37231 0.41434 Eigenvalues --- 0.42339 0.43804 0.46451 0.47307 0.53930 Eigenvalues --- 0.68758 0.76263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.99722011D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89716 0.10284 Iteration 1 RMS(Cart)= 0.00066042 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78549 -0.00024 0.00041 -0.00138 -0.00097 2.78452 R2 2.54294 0.00118 0.00054 0.00143 0.00196 2.54490 R3 2.05905 0.00029 -0.00006 0.00086 0.00080 2.05985 R4 2.81276 -0.00060 0.00033 -0.00174 -0.00141 2.81135 R5 2.53894 -0.00017 -0.00010 0.00021 0.00011 2.53905 R6 2.78549 -0.00024 0.00041 -0.00138 -0.00097 2.78452 R7 2.53894 -0.00017 -0.00010 0.00021 0.00011 2.53905 R8 2.54294 0.00118 0.00054 0.00143 0.00196 2.54490 R9 2.05905 0.00029 -0.00006 0.00086 0.00080 2.05985 R10 2.75565 0.00017 0.00000 0.00006 0.00006 2.75572 R11 2.05700 0.00015 0.00014 0.00019 0.00033 2.05733 R12 2.05701 0.00014 0.00014 0.00018 0.00032 2.05733 R13 2.04112 -0.00009 -0.00015 -0.00009 -0.00024 2.04088 R14 2.04048 -0.00015 -0.00010 -0.00031 -0.00041 2.04007 R15 2.04049 -0.00015 -0.00011 -0.00029 -0.00040 2.04008 R16 2.04111 -0.00010 -0.00013 -0.00011 -0.00024 2.04087 A1 2.13317 -0.00018 0.00002 -0.00085 -0.00083 2.13234 A2 2.02777 0.00028 0.00050 0.00130 0.00180 2.02957 A3 2.12224 -0.00010 -0.00052 -0.00045 -0.00097 2.12127 A4 2.04377 0.00032 -0.00003 0.00088 0.00086 2.04463 A5 2.09680 -0.00013 0.00002 -0.00059 -0.00057 2.09623 A6 2.14261 -0.00019 0.00001 -0.00030 -0.00029 2.14232 A7 2.04378 0.00032 -0.00003 0.00088 0.00085 2.04463 A8 2.14262 -0.00019 0.00001 -0.00031 -0.00029 2.14233 A9 2.09678 -0.00013 0.00001 -0.00057 -0.00056 2.09622 A10 2.13317 -0.00018 0.00002 -0.00085 -0.00083 2.13234 A11 2.02778 0.00027 0.00050 0.00130 0.00179 2.02958 A12 2.12223 -0.00009 -0.00052 -0.00045 -0.00096 2.12127 A13 2.10624 -0.00014 0.00000 -0.00003 -0.00002 2.10621 A14 2.12998 0.00005 -0.00050 0.00012 -0.00038 2.12960 A15 2.04697 0.00009 0.00049 -0.00009 0.00040 2.04737 A16 2.10624 -0.00014 0.00001 -0.00003 -0.00003 2.10621 A17 2.12998 0.00005 -0.00050 0.00012 -0.00038 2.12960 A18 2.04696 0.00010 0.00049 -0.00009 0.00041 2.04737 A19 2.15827 0.00003 -0.00048 0.00064 0.00016 2.15842 A20 2.15303 0.00004 -0.00056 0.00065 0.00010 2.15312 A21 1.97189 -0.00006 0.00104 -0.00129 -0.00025 1.97164 A22 2.15295 0.00005 -0.00056 0.00072 0.00016 2.15311 A23 2.15834 0.00002 -0.00047 0.00057 0.00009 2.15844 A24 1.97189 -0.00006 0.00104 -0.00129 -0.00025 1.97163 D1 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D2 -3.14148 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D3 -3.14153 0.00000 0.00000 0.00003 0.00003 -3.14150 D4 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00010 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 -3.14156 0.00000 0.00001 -0.00002 -0.00002 -3.14157 D8 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D9 -0.00014 0.00000 0.00000 -0.00002 -0.00003 -0.00017 D10 3.14141 0.00000 0.00000 0.00000 0.00000 3.14140 D11 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D12 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00020 D13 3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14159 D14 0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D15 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D16 -3.14151 0.00000 -0.00003 -0.00005 -0.00008 3.14159 D17 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D18 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D19 -3.14142 0.00000 0.00000 -0.00002 -0.00001 -3.14144 D20 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D21 -3.14153 0.00000 -0.00001 -0.00005 -0.00006 -3.14159 D22 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D23 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 D24 3.14158 0.00000 0.00000 0.00001 0.00000 3.14158 D25 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D27 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D29 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D30 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D31 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D32 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.001858 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.515723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866354 -0.586805 0.000311 2 6 0 -2.394702 -0.660660 0.000756 3 6 0 -1.650358 0.627445 0.000067 4 6 0 -2.449201 1.865614 -0.001223 5 6 0 -3.795817 1.850214 -0.001614 6 6 0 -4.525430 0.587601 -0.000796 7 1 0 -4.397452 -1.538692 0.000916 8 1 0 -1.889681 2.801077 -0.001839 9 1 0 -4.383532 2.766641 -0.002550 10 1 0 -5.612898 0.639193 -0.001123 11 6 0 -1.779874 -1.855342 0.001738 12 1 0 -0.706694 -1.976412 0.002111 13 1 0 -2.309887 -2.795841 0.002246 14 6 0 -0.308272 0.691315 0.000597 15 1 0 0.241915 1.620162 0.000112 16 1 0 0.332519 -0.178022 0.001547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473504 0.000000 3 C 2.526863 1.487704 0.000000 4 C 2.832434 2.526863 1.473504 0.000000 5 C 2.438041 2.875347 2.469445 1.346704 0.000000 6 C 1.346704 2.469445 2.875347 2.438041 1.458262 7 H 1.090025 2.186767 3.498381 3.922370 3.441897 8 H 3.922369 3.498382 2.186768 1.090024 2.130139 9 H 3.393093 3.962556 3.470793 2.133890 1.088691 10 H 2.133891 3.470794 3.962557 3.393094 2.183657 11 C 2.441841 1.343607 2.486164 3.780678 4.218434 12 H 3.451733 2.140228 2.769581 4.218710 4.917902 13 H 2.702301 2.136865 3.486240 4.663538 4.877892 14 C 3.780679 2.486167 1.343606 2.441836 3.675054 15 H 4.663537 3.486244 2.136864 2.702287 4.044281 16 H 4.218724 2.769598 2.140229 3.451728 4.599664 6 7 8 9 10 6 C 0.000000 7 H 2.130141 0.000000 8 H 3.441896 5.012236 0.000000 9 H 2.183656 4.305357 2.494089 0.000000 10 H 1.088692 2.494092 4.305356 2.457108 0.000000 11 C 3.675058 2.636661 4.657715 5.304883 4.573269 12 H 4.599664 3.716624 4.921776 6.001309 5.559877 13 H 4.044294 2.436874 5.612671 5.936433 4.765433 14 C 4.218433 4.657717 2.636656 4.573263 5.304883 15 H 4.877885 5.612672 2.436855 4.765415 5.936425 16 H 4.917911 4.921793 3.716613 5.559874 6.001319 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.079560 1.800469 0.000000 14 C 2.941272 2.697316 4.020786 0.000000 15 H 4.020792 3.719572 5.100273 1.079566 0.000000 16 H 2.697334 2.077059 3.719581 1.079982 1.800466 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 -0.690702 -1.416217 0.000088 2 6 0 0.620459 -0.743854 -0.000014 3 6 0 0.620462 0.743849 0.000002 4 6 0 -0.690696 1.416217 -0.000104 5 6 0 -1.848939 0.729133 -0.000056 6 6 0 -1.848942 -0.729129 0.000071 7 1 0 -0.674289 -2.506119 0.000165 8 1 0 -0.674283 2.506118 -0.000215 9 1 0 -2.816319 1.228558 -0.000117 10 1 0 -2.816324 -1.228550 0.000146 11 6 0 1.750532 -1.470637 -0.000122 12 1 0 2.740305 -1.038522 -0.000198 13 1 0 1.762187 -2.550135 -0.000133 14 6 0 1.750533 1.470634 0.000131 15 1 0 1.762175 2.550138 0.000149 16 1 0 2.740307 1.038537 0.000223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176362 2.3556402 1.3599887 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 186.6632091648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.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) = 0.872907490676E-01 A.U. after 9 cycles NFock= 8 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 0.000125179 -0.000078797 -0.000000407 2 6 0.000067847 0.000173681 -0.000000184 3 6 -0.000118063 -0.000145019 0.000000553 4 6 0.000129872 -0.000069370 0.000000155 5 6 -0.000022081 -0.000023183 -0.000000372 6 6 0.000008603 0.000030828 0.000000166 7 1 -0.000083502 0.000040065 0.000000233 8 1 -0.000076082 0.000052533 0.000000294 9 1 0.000016050 0.000005439 -0.000000017 10 1 0.000003661 -0.000016679 -0.000000064 11 6 -0.000037456 0.000054012 0.000000785 12 1 -0.000025244 -0.000028620 -0.000000587 13 1 0.000048661 0.000011286 -0.000000119 14 6 -0.000064038 0.000010073 -0.000000896 15 1 0.000013483 -0.000049968 0.000000075 16 1 0.000013112 0.000033719 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173681 RMS 0.000055811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173540 RMS 0.000035322 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.02D-06 DEPred=-4.52D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-03 DXNew= 8.4853D-01 1.5403D-02 Trust test= 1.11D+00 RLast= 5.13D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02319 0.02331 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09765 0.14033 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16085 0.22000 0.22112 0.24450 0.25000 Eigenvalues --- 0.26168 0.33509 0.33717 0.33721 0.33879 Eigenvalues --- 0.36823 0.37197 0.37230 0.37231 0.42339 Eigenvalues --- 0.42559 0.44574 0.46451 0.47061 0.53930 Eigenvalues --- 0.70358 0.76925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.94637556D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14555 -0.13110 -0.01445 Iteration 1 RMS(Cart)= 0.00025837 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78452 -0.00004 -0.00020 0.00002 -0.00017 2.78435 R2 2.54490 -0.00001 0.00021 -0.00012 0.00009 2.54499 R3 2.05985 0.00001 0.00012 -0.00006 0.00006 2.05991 R4 2.81135 -0.00017 -0.00025 -0.00022 -0.00047 2.81088 R5 2.53905 -0.00004 0.00003 -0.00001 0.00002 2.53907 R6 2.78452 -0.00004 -0.00020 0.00003 -0.00017 2.78435 R7 2.53905 -0.00004 0.00003 -0.00001 0.00002 2.53907 R8 2.54490 -0.00001 0.00021 -0.00012 0.00009 2.54499 R9 2.05985 0.00001 0.00013 -0.00006 0.00006 2.05991 R10 2.75572 -0.00004 0.00001 -0.00014 -0.00013 2.75558 R11 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05733 R12 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05733 R13 2.04088 -0.00002 -0.00001 -0.00005 -0.00006 2.04082 R14 2.04007 -0.00003 -0.00005 -0.00007 -0.00011 2.03996 R15 2.04008 -0.00004 -0.00004 -0.00008 -0.00012 2.03997 R16 2.04087 -0.00002 -0.00002 -0.00004 -0.00006 2.04081 A1 2.13234 -0.00002 -0.00012 -0.00003 -0.00016 2.13218 A2 2.02957 0.00011 0.00019 0.00061 0.00080 2.03038 A3 2.12127 -0.00008 -0.00007 -0.00058 -0.00064 2.12063 A4 2.04463 0.00003 0.00013 0.00001 0.00014 2.04477 A5 2.09623 0.00000 -0.00009 0.00002 -0.00006 2.09616 A6 2.14232 -0.00003 -0.00004 -0.00003 -0.00007 2.14225 A7 2.04463 0.00003 0.00013 0.00001 0.00014 2.04477 A8 2.14233 -0.00003 -0.00004 -0.00003 -0.00008 2.14225 A9 2.09622 0.00000 -0.00008 0.00003 -0.00006 2.09616 A10 2.13234 -0.00002 -0.00012 -0.00003 -0.00016 2.13218 A11 2.02958 0.00011 0.00019 0.00061 0.00080 2.03038 A12 2.12127 -0.00008 -0.00007 -0.00057 -0.00064 2.12063 A13 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A14 2.12960 -0.00002 0.00002 -0.00015 -0.00014 2.12947 A15 2.04737 0.00002 -0.00001 0.00013 0.00012 2.04749 A16 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A17 2.12960 -0.00002 0.00002 -0.00015 -0.00014 2.12947 A18 2.04737 0.00002 -0.00001 0.00013 0.00012 2.04749 A19 2.15842 0.00002 0.00009 0.00006 0.00015 2.15857 A20 2.15312 0.00003 0.00009 0.00011 0.00020 2.15333 A21 1.97164 -0.00005 -0.00018 -0.00017 -0.00035 1.97129 A22 2.15311 0.00003 0.00010 0.00011 0.00021 2.15333 A23 2.15844 0.00002 0.00008 0.00006 0.00014 2.15857 A24 1.97163 -0.00005 -0.00018 -0.00017 -0.00035 1.97128 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D2 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D3 -3.14150 0.00000 0.00000 0.00000 0.00001 -3.14149 D4 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D9 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D10 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D13 -3.14159 0.00000 0.00000 -0.00003 -0.00002 3.14157 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D16 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D17 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D18 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D19 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D20 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D21 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D22 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D23 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D25 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D30 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D31 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D32 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.312247D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = -0.0002 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4735 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4583 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1741 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.286 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 121.5399 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 117.1489 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.105 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1488 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7465 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.1047 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1741 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.2861 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 121.5397 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.677 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0173 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3056 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.677 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0173 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3056 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6686 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.3648 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9666 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.3643 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.6694 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9663 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.006 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9947 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.999 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0096 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9891 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.99 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0113 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 180.0001 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -0.0004 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 0.0005 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -180.0001 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0077 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.9928 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -179.991 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) 0.0085 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -179.9996 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 0.0007 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) -0.0009 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) 179.9994 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0015 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9989 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 179.999 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0005 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0027 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9976 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9968 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866354 -0.586805 0.000311 2 6 0 -2.394702 -0.660660 0.000756 3 6 0 -1.650358 0.627445 0.000067 4 6 0 -2.449201 1.865614 -0.001223 5 6 0 -3.795817 1.850214 -0.001614 6 6 0 -4.525430 0.587601 -0.000796 7 1 0 -4.397452 -1.538692 0.000916 8 1 0 -1.889681 2.801077 -0.001839 9 1 0 -4.383532 2.766641 -0.002550 10 1 0 -5.612898 0.639193 -0.001123 11 6 0 -1.779874 -1.855342 0.001738 12 1 0 -0.706694 -1.976412 0.002111 13 1 0 -2.309887 -2.795841 0.002246 14 6 0 -0.308272 0.691315 0.000597 15 1 0 0.241915 1.620162 0.000112 16 1 0 0.332519 -0.178022 0.001547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473504 0.000000 3 C 2.526863 1.487704 0.000000 4 C 2.832434 2.526863 1.473504 0.000000 5 C 2.438041 2.875347 2.469445 1.346704 0.000000 6 C 1.346704 2.469445 2.875347 2.438041 1.458262 7 H 1.090025 2.186767 3.498381 3.922370 3.441897 8 H 3.922369 3.498382 2.186768 1.090024 2.130139 9 H 3.393093 3.962556 3.470793 2.133890 1.088691 10 H 2.133891 3.470794 3.962557 3.393094 2.183657 11 C 2.441841 1.343607 2.486164 3.780678 4.218434 12 H 3.451733 2.140228 2.769581 4.218710 4.917902 13 H 2.702301 2.136865 3.486240 4.663538 4.877892 14 C 3.780679 2.486167 1.343606 2.441836 3.675054 15 H 4.663537 3.486244 2.136864 2.702287 4.044281 16 H 4.218724 2.769598 2.140229 3.451728 4.599664 6 7 8 9 10 6 C 0.000000 7 H 2.130141 0.000000 8 H 3.441896 5.012236 0.000000 9 H 2.183656 4.305357 2.494089 0.000000 10 H 1.088692 2.494092 4.305356 2.457108 0.000000 11 C 3.675058 2.636661 4.657715 5.304883 4.573269 12 H 4.599664 3.716624 4.921776 6.001309 5.559877 13 H 4.044294 2.436874 5.612671 5.936433 4.765433 14 C 4.218433 4.657717 2.636656 4.573263 5.304883 15 H 4.877885 5.612672 2.436855 4.765415 5.936425 16 H 4.917911 4.921793 3.716613 5.559874 6.001319 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.079560 1.800469 0.000000 14 C 2.941272 2.697316 4.020786 0.000000 15 H 4.020792 3.719572 5.100273 1.079566 0.000000 16 H 2.697334 2.077059 3.719581 1.079982 1.800466 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 -0.690702 -1.416217 0.000088 2 6 0 0.620459 -0.743854 -0.000014 3 6 0 0.620462 0.743849 0.000002 4 6 0 -0.690696 1.416217 -0.000104 5 6 0 -1.848939 0.729133 -0.000056 6 6 0 -1.848942 -0.729129 0.000071 7 1 0 -0.674289 -2.506119 0.000165 8 1 0 -0.674283 2.506118 -0.000215 9 1 0 -2.816319 1.228558 -0.000117 10 1 0 -2.816324 -1.228550 0.000146 11 6 0 1.750532 -1.470637 -0.000122 12 1 0 2.740305 -1.038522 -0.000198 13 1 0 1.762187 -2.550135 -0.000133 14 6 0 1.750533 1.470634 0.000131 15 1 0 1.762175 2.550138 0.000149 16 1 0 2.740307 1.038537 0.000223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176362 2.3556402 1.3599887 ********************************************************************** 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 -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 Alpha occ. eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 Alpha occ. eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21792 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22715 0.23027 0.23120 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853863 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366026 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841777 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843585 0.000000 0.000000 0.000000 14 C 0.000000 4.366027 0.000000 0.000000 15 H 0.000000 0.000000 0.843585 0.000000 16 H 0.000000 0.000000 0.000000 0.841777 Mulliken charges: 1 1 C -0.169434 2 C 0.062052 3 C 0.062053 4 C -0.169434 5 C -0.138103 6 C -0.138103 7 H 0.150736 8 H 0.150736 9 H 0.146137 10 H 0.146137 11 C -0.366026 12 H 0.158223 13 H 0.156415 14 C -0.366027 15 H 0.156415 16 H 0.158223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018698 2 C 0.062052 3 C 0.062053 4 C -0.018698 5 C 0.008034 6 C 0.008034 11 C -0.051388 14 C -0.051389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866632091648D+02 E-N=-3.231242279987D+02 KE=-2.480787419398D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8|RS5215|20-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.8663536432,-0.5868050125,0.0003108937|C,-2.3947018 269,-0.6606602336,0.0007563753|C,-1.6503584902,0.6274448486,0.00006664 78|C,-2.449201263,1.8656143555,-0.0012228049|C,-3.7958171306,1.8502143 025,-0.0016138171|C,-4.5254295704,0.5876006797,-0.0007956319|H,-4.3974 522411,-1.538691766,0.0009157905|H,-1.8896811027,2.8010766958,-0.00183 94315|H,-4.3835323411,2.7666410805,-0.0025498606|H,-5.6128980996,0.639 1928159,-0.0011227216|C,-1.7798743187,-1.8553424103,0.0017383136|H,-0. 7066944258,-1.9764123675,0.0021105288|H,-2.3098869337,-2.7958407141,0. 0022462358|C,-0.3082718183,0.6913147859,0.0005973586|H,0.2419148571,1. 6201624212,0.0001118415|H,0.3325189279,-0.1780221417,0.0015472621||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=2.854e-009|RMSF=5.58 1e-005|Dipole=-0.0841468,0.0486305,-0.0000638|PG=C01 [X(C8H8)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:02:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8663536432,-0.5868050125,0.0003108937 C,0,-2.3947018269,-0.6606602336,0.0007563753 C,0,-1.6503584902,0.6274448486,0.0000666478 C,0,-2.449201263,1.8656143555,-0.0012228049 C,0,-3.7958171306,1.8502143025,-0.0016138171 C,0,-4.5254295704,0.5876006797,-0.0007956319 H,0,-4.3974522411,-1.538691766,0.0009157905 H,0,-1.8896811027,2.8010766958,-0.0018394315 H,0,-4.3835323411,2.7666410805,-0.0025498606 H,0,-5.6128980996,0.6391928159,-0.0011227216 C,0,-1.7798743187,-1.8553424103,0.0017383136 H,0,-0.7066944258,-1.9764123675,0.0021105288 H,0,-2.3098869337,-2.7958407141,0.0022462358 C,0,-0.3082718183,0.6913147859,0.0005973586 H,0,0.2419148571,1.6201624212,0.0001118415 H,0,0.3325189279,-0.1780221417,0.0015472621 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4735 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4583 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1741 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.286 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5399 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1489 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.105 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7461 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1488 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 122.7465 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.1047 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1741 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.2861 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.5397 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.677 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0173 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3056 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.677 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0173 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3056 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.6686 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.3648 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9666 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.3643 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.6694 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9663 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9936 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9947 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 0.0057 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0007 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0096 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9891 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 179.99 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.0113 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -0.0004 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 0.0005 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 179.9999 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0077 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.9928 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) -179.991 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) 0.0085 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -179.9996 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 0.0007 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,15) -0.0009 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) 179.9994 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0015 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9989 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 179.999 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0027 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9976 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9968 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0029 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 -3.866354 -0.586805 0.000311 2 6 0 -2.394702 -0.660660 0.000756 3 6 0 -1.650358 0.627445 0.000067 4 6 0 -2.449201 1.865614 -0.001223 5 6 0 -3.795817 1.850214 -0.001614 6 6 0 -4.525430 0.587601 -0.000796 7 1 0 -4.397452 -1.538692 0.000916 8 1 0 -1.889681 2.801077 -0.001839 9 1 0 -4.383532 2.766641 -0.002550 10 1 0 -5.612898 0.639193 -0.001123 11 6 0 -1.779874 -1.855342 0.001738 12 1 0 -0.706694 -1.976412 0.002111 13 1 0 -2.309887 -2.795841 0.002246 14 6 0 -0.308272 0.691315 0.000597 15 1 0 0.241915 1.620162 0.000112 16 1 0 0.332519 -0.178022 0.001547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473504 0.000000 3 C 2.526863 1.487704 0.000000 4 C 2.832434 2.526863 1.473504 0.000000 5 C 2.438041 2.875347 2.469445 1.346704 0.000000 6 C 1.346704 2.469445 2.875347 2.438041 1.458262 7 H 1.090025 2.186767 3.498381 3.922370 3.441897 8 H 3.922369 3.498382 2.186768 1.090024 2.130139 9 H 3.393093 3.962556 3.470793 2.133890 1.088691 10 H 2.133891 3.470794 3.962557 3.393094 2.183657 11 C 2.441841 1.343607 2.486164 3.780678 4.218434 12 H 3.451733 2.140228 2.769581 4.218710 4.917902 13 H 2.702301 2.136865 3.486240 4.663538 4.877892 14 C 3.780679 2.486167 1.343606 2.441836 3.675054 15 H 4.663537 3.486244 2.136864 2.702287 4.044281 16 H 4.218724 2.769598 2.140229 3.451728 4.599664 6 7 8 9 10 6 C 0.000000 7 H 2.130141 0.000000 8 H 3.441896 5.012236 0.000000 9 H 2.183656 4.305357 2.494089 0.000000 10 H 1.088692 2.494092 4.305356 2.457108 0.000000 11 C 3.675058 2.636661 4.657715 5.304883 4.573269 12 H 4.599664 3.716624 4.921776 6.001309 5.559877 13 H 4.044294 2.436874 5.612671 5.936433 4.765433 14 C 4.218433 4.657717 2.636656 4.573263 5.304883 15 H 4.877885 5.612672 2.436855 4.765415 5.936425 16 H 4.917911 4.921793 3.716613 5.559874 6.001319 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.079560 1.800469 0.000000 14 C 2.941272 2.697316 4.020786 0.000000 15 H 4.020792 3.719572 5.100273 1.079566 0.000000 16 H 2.697334 2.077059 3.719581 1.079982 1.800466 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 -0.690702 -1.416217 0.000088 2 6 0 0.620459 -0.743854 -0.000014 3 6 0 0.620462 0.743849 0.000002 4 6 0 -0.690696 1.416217 -0.000104 5 6 0 -1.848939 0.729133 -0.000056 6 6 0 -1.848942 -0.729129 0.000071 7 1 0 -0.674289 -2.506119 0.000165 8 1 0 -0.674283 2.506118 -0.000215 9 1 0 -2.816319 1.228558 -0.000117 10 1 0 -2.816324 -1.228550 0.000146 11 6 0 1.750532 -1.470637 -0.000122 12 1 0 2.740305 -1.038522 -0.000198 13 1 0 1.762187 -2.550135 -0.000133 14 6 0 1.750533 1.470634 0.000131 15 1 0 1.762175 2.550138 0.000149 16 1 0 2.740307 1.038537 0.000223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176362 2.3556402 1.3599887 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 186.6632091648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\xylylene minimum pm6 opt try 1.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) = 0.872907490686E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-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=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08627 -1.00938 -0.98689 -0.89953 -0.83292 Alpha occ. eigenvalues -- -0.76409 -0.71656 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50336 -0.48946 -0.48382 Alpha occ. eigenvalues -- -0.44510 -0.42330 -0.39635 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04229 0.09829 0.14371 Alpha virt. eigenvalues -- 0.14643 0.15756 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20135 0.21487 0.21792 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22715 0.23027 0.23120 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853863 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366026 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841777 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843585 0.000000 0.000000 0.000000 14 C 0.000000 4.366027 0.000000 0.000000 15 H 0.000000 0.000000 0.843585 0.000000 16 H 0.000000 0.000000 0.000000 0.841777 Mulliken charges: 1 1 C -0.169434 2 C 0.062052 3 C 0.062053 4 C -0.169434 5 C -0.138103 6 C -0.138103 7 H 0.150736 8 H 0.150736 9 H 0.146137 10 H 0.146137 11 C -0.366026 12 H 0.158223 13 H 0.156415 14 C -0.366027 15 H 0.156415 16 H 0.158223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018698 2 C 0.062052 3 C 0.062053 4 C -0.018698 5 C 0.008034 6 C 0.008034 11 C -0.051388 14 C -0.051389 APT charges: 1 1 C -0.193696 2 C 0.072250 3 C 0.072253 4 C -0.193696 5 C -0.153126 6 C -0.153127 7 H 0.172855 8 H 0.172854 9 H 0.178378 10 H 0.178378 11 C -0.463354 12 H 0.165559 13 H 0.221110 14 C -0.463356 15 H 0.221110 16 H 0.165560 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020841 2 C 0.072250 3 C 0.072253 4 C -0.020842 5 C 0.025252 6 C 0.025252 11 C -0.076685 14 C -0.076686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866632091648D+02 E-N=-3.231242279994D+02 KE=-2.480787419432D+01 Exact polarizability: 107.317 0.000 101.883 0.000 0.003 13.023 Approx polarizability: 84.769 0.000 65.474 0.000 0.001 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0873 -0.0787 -0.0031 4.6885 5.0038 5.8227 Low frequencies --- 6.7654 194.5287 337.1516 Diagonal vibrational polarizability: 2.6901167 2.6591447 10.8015074 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.2140 194.5287 337.1516 Red. masses -- 3.1291 3.1734 2.5163 Frc consts -- 0.0001 0.0708 0.1685 IR Inten -- 0.0000 0.8189 0.0687 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 0.01 0.00 0.00 0.15 -0.06 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 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.3935 411.0314 419.9345 Red. masses -- 2.0951 2.2777 2.9228 Frc consts -- 0.1843 0.2267 0.3037 IR Inten -- 0.0000 9.3550 2.0958 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 0.10 0.00 0.00 0.20 -0.02 0.19 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 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5222 553.9381 576.7652 Red. masses -- 4.7267 6.8549 1.0726 Frc consts -- 0.6244 1.2393 0.2102 IR Inten -- 0.4027 0.8613 12.3079 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 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 12 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 13 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 14 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 15 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 16 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 595.3209 707.8074 805.5299 Red. masses -- 1.1189 2.6628 1.2631 Frc consts -- 0.2336 0.7860 0.4829 IR Inten -- 0.0000 0.0000 72.9883 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 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 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 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5849 836.4055 895.8301 Red. masses -- 5.9974 3.4552 1.5253 Frc consts -- 2.3620 1.4242 0.7212 IR Inten -- 1.9301 0.7597 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 0.13 0.01 0.00 -0.05 0.16 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 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 13 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 14 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5885 954.2838 958.9065 Red. masses -- 1.5679 1.5650 1.4496 Frc consts -- 0.8365 0.8397 0.7853 IR Inten -- 5.9141 2.6700 0.0351 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 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 5 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 8 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 10 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7613 1029.2924 1036.8791 Red. masses -- 1.6671 1.3927 1.3613 Frc consts -- 0.9506 0.8693 0.8623 IR Inten -- 0.0000 0.0000 187.9777 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 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.0909 1163.5381 1194.4849 Red. masses -- 1.8791 1.4193 1.0642 Frc consts -- 1.3374 1.1321 0.8946 IR Inten -- 3.3523 16.1562 3.3932 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 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 5 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1631 1314.9681 1330.1487 Red. masses -- 1.3567 1.2515 1.1726 Frc consts -- 1.2856 1.2751 1.2223 IR Inten -- 0.0119 7.3785 33.1055 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 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 3 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 5 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.00 -0.04 0.00 -0.17 -0.34 0.00 -0.06 -0.04 0.00 10 1 0.00 -0.04 0.00 0.17 -0.34 0.00 -0.06 0.04 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.5885 1378.0332 1414.4633 Red. masses -- 1.5120 1.7694 5.9968 Frc consts -- 1.6347 1.9797 7.0689 IR Inten -- 2.0867 4.1273 23.3014 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 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 4 6 0.08 -0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 5 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 6 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 7 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 8 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 9 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 10 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 11 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 12 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 13 1 -0.35 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 14 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.35 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 16 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.8746 1748.4184 1748.6811 Red. masses -- 10.1046 9.7326 9.4688 Frc consts -- 17.5283 17.5295 17.0595 IR Inten -- 0.2995 1.3540 0.8855 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 -0.14 0.08 0.00 0.36 -0.31 0.00 0.32 -0.18 0.00 3 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.19 0.00 4 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 5 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.25 0.14 0.00 6 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 7 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 8 1 -0.04 0.17 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 9 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 10 1 -0.22 0.05 0.00 -0.08 0.00 0.00 -0.04 -0.19 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 -0.28 0.17 0.00 12 1 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.16 -0.09 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 0.00 14 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 15 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 16 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.17 -0.09 0.00 34 35 36 A A A Frequencies -- 1766.0752 2726.8958 2726.9725 Red. masses -- 9.7898 1.0957 1.0942 Frc consts -- 17.9905 4.8003 4.7940 IR Inten -- 0.0382 42.8157 37.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.29 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 8 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 0.04 -0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 10 1 -0.04 -0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 11 6 0.18 -0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 0.10 0.04 0.00 0.50 0.18 0.00 -0.48 -0.18 0.00 13 1 -0.02 -0.12 0.00 -0.04 0.47 0.00 0.04 -0.46 0.00 14 6 -0.18 -0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 16 1 -0.10 0.04 0.00 0.49 -0.17 0.00 0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9830 2748.5990 2755.5893 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.2475 39.2625 98.3985 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 6 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 7 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 8 1 0.01 0.54 0.00 -0.01 -0.60 0.00 -0.01 -0.44 0.00 9 1 0.40 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 10 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 13 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.06 0.00 0.00 -0.03 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 -- 2764.4093 2781.6571 2788.4193 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8637 4.8066 4.8309 IR Inten -- 190.7289 238.6990 115.0157 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 10 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 12 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 13 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.52 0.00 14 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.52 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.89039 766.136201327.02659 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) 0.15442 0.11305 0.06527 Rotational constants (GHZ): 3.21764 2.35564 1.35999 Zero-point vibrational energy 325783.3 (Joules/Mol) 77.86409 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.94 279.88 485.09 555.93 591.38 (Kelvin) 604.19 681.29 796.99 829.84 856.53 1018.38 1158.98 1176.32 1203.40 1288.90 1369.12 1373.00 1379.65 1415.41 1480.92 1491.84 1581.34 1674.07 1718.60 1824.60 1891.94 1913.78 1948.95 1982.68 2035.09 2468.76 2515.58 2515.96 2540.99 3923.39 3923.50 3949.41 3954.62 3964.67 3977.36 4002.18 4011.91 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.090822 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.178112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.503 87.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.562 21.542 19.332 Vibration 1 0.593 1.987 8.956 Vibration 2 0.635 1.847 2.184 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 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.491 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.167886D-41 -41.774986 -96.190461 Total V=0 0.199397D+16 15.299719 35.228905 Vib (Bot) 0.148846D-54 -54.827262 -126.244436 Vib (Bot) 1 0.333466D+02 1.523052 3.506957 Vib (Bot) 2 0.102714D+01 0.011628 0.026773 Vib (Bot) 3 0.551735D+00 -0.258270 -0.594688 Vib (Bot) 4 0.465829D+00 -0.331774 -0.763937 Vib (Bot) 5 0.430102D+00 -0.366428 -0.843732 Vib (Bot) 6 0.418156D+00 -0.378662 -0.871900 Vib (Bot) 7 0.355153D+00 -0.449584 -1.035206 Vib (Bot) 8 0.282231D+00 -0.549395 -1.265028 Vib (Bot) 9 0.265057D+00 -0.576661 -1.327811 Vib (Bot) 10 0.252029D+00 -0.598550 -1.378213 Vib (V=0) 0.176784D+03 2.247444 5.174930 Vib (V=0) 1 0.338504D+02 1.529563 3.521950 Vib (V=0) 2 0.164237D+01 0.215471 0.496140 Vib (V=0) 3 0.124459D+01 0.095026 0.218805 Vib (V=0) 4 0.118337D+01 0.073121 0.168367 Vib (V=0) 5 0.115954D+01 0.064284 0.148020 Vib (V=0) 6 0.115181D+01 0.061380 0.141333 Vib (V=0) 7 0.111330D+01 0.046611 0.107326 Vib (V=0) 8 0.107416D+01 0.031067 0.071535 Vib (V=0) 9 0.106591D+01 0.027721 0.063830 Vib (V=0) 10 0.105993D+01 0.025276 0.058200 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270320D+06 5.431878 12.507362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125178 -0.000078797 -0.000000406 2 6 0.000067847 0.000173681 -0.000000185 3 6 -0.000118063 -0.000145020 0.000000553 4 6 0.000129872 -0.000069369 0.000000155 5 6 -0.000022081 -0.000023182 -0.000000373 6 6 0.000008603 0.000030827 0.000000165 7 1 -0.000083502 0.000040065 0.000000234 8 1 -0.000076082 0.000052533 0.000000295 9 1 0.000016050 0.000005439 -0.000000017 10 1 0.000003661 -0.000016679 -0.000000064 11 6 -0.000037456 0.000054013 0.000000785 12 1 -0.000025244 -0.000028620 -0.000000587 13 1 0.000048661 0.000011286 -0.000000118 14 6 -0.000064039 0.000010073 -0.000000896 15 1 0.000013483 -0.000049967 0.000000075 16 1 0.000013112 0.000033718 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173681 RMS 0.000055811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173541 RMS 0.000035322 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03046 0.04439 0.04451 0.08569 0.08589 Eigenvalues --- 0.10409 0.10593 0.10777 0.10934 0.11210 Eigenvalues --- 0.11225 0.14608 0.14735 0.15348 0.16555 Eigenvalues --- 0.18503 0.26234 0.26377 0.26899 0.26944 Eigenvalues --- 0.27527 0.27958 0.28031 0.28082 0.37858 Eigenvalues --- 0.38717 0.39892 0.42589 0.66352 0.71797 Eigenvalues --- 0.75008 0.76589 Angle between quadratic step and forces= 32.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030394 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78452 -0.00004 0.00000 -0.00016 -0.00016 2.78435 R2 2.54490 -0.00001 0.00000 0.00009 0.00009 2.54499 R3 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R4 2.81135 -0.00017 0.00000 -0.00047 -0.00047 2.81089 R5 2.53905 -0.00004 0.00000 -0.00003 -0.00003 2.53902 R6 2.78452 -0.00004 0.00000 -0.00017 -0.00017 2.78435 R7 2.53905 -0.00004 0.00000 -0.00003 -0.00003 2.53902 R8 2.54490 -0.00001 0.00000 0.00009 0.00009 2.54499 R9 2.05985 0.00001 0.00000 0.00001 0.00001 2.05986 R10 2.75572 -0.00004 0.00000 -0.00014 -0.00014 2.75557 R11 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R12 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R13 2.04088 -0.00002 0.00000 -0.00006 -0.00006 2.04082 R14 2.04007 -0.00003 0.00000 -0.00012 -0.00012 2.03996 R15 2.04008 -0.00004 0.00000 -0.00013 -0.00013 2.03996 R16 2.04087 -0.00002 0.00000 -0.00005 -0.00005 2.04082 A1 2.13234 -0.00002 0.00000 -0.00015 -0.00015 2.13219 A2 2.02957 0.00011 0.00000 0.00092 0.00092 2.03050 A3 2.12127 -0.00008 0.00000 -0.00077 -0.00077 2.12050 A4 2.04463 0.00003 0.00000 0.00013 0.00013 2.04476 A5 2.09623 0.00000 0.00000 -0.00011 -0.00011 2.09612 A6 2.14232 -0.00003 0.00000 -0.00002 -0.00002 2.14230 A7 2.04463 0.00003 0.00000 0.00013 0.00013 2.04476 A8 2.14233 -0.00003 0.00000 -0.00003 -0.00003 2.14230 A9 2.09622 0.00000 0.00000 -0.00010 -0.00010 2.09612 A10 2.13234 -0.00002 0.00000 -0.00015 -0.00015 2.13219 A11 2.02958 0.00011 0.00000 0.00092 0.00092 2.03050 A12 2.12127 -0.00008 0.00000 -0.00077 -0.00077 2.12050 A13 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A14 2.12960 -0.00002 0.00000 -0.00019 -0.00019 2.12942 A15 2.04737 0.00002 0.00000 0.00017 0.00017 2.04754 A16 2.10621 0.00000 0.00000 0.00002 0.00002 2.10623 A17 2.12960 -0.00002 0.00000 -0.00019 -0.00019 2.12942 A18 2.04737 0.00002 0.00000 0.00017 0.00017 2.04754 A19 2.15842 0.00002 0.00000 0.00024 0.00024 2.15867 A20 2.15312 0.00003 0.00000 0.00030 0.00030 2.15342 A21 1.97164 -0.00005 0.00000 -0.00054 -0.00054 1.97110 A22 2.15311 0.00003 0.00000 0.00031 0.00031 2.15342 A23 2.15844 0.00002 0.00000 0.00023 0.00023 2.15867 A24 1.97163 -0.00005 0.00000 -0.00054 -0.00054 1.97110 D1 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D2 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D3 -3.14150 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D4 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00017 0.00000 0.00000 0.00015 0.00015 -0.00002 D10 3.14140 0.00000 0.00000 0.00017 0.00017 3.14157 D11 3.14142 0.00000 0.00000 0.00015 0.00015 3.14157 D12 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D18 -3.14147 0.00000 0.00000 -0.00011 -0.00011 -3.14158 D19 -3.14144 0.00000 0.00000 -0.00014 -0.00014 -3.14157 D20 0.00015 0.00000 0.00000 -0.00013 -0.00013 0.00002 D21 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D24 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D26 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D27 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D30 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D31 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D32 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.696353D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4735 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = -0.0002 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4735 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4583 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1741 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.286 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 121.5399 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 117.1489 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.105 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7461 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1488 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7465 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.1047 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1741 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.2861 -DE/DX = 0.0001 ! ! A12 A(5,4,8) 121.5397 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.677 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0173 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3056 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.677 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0173 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3056 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6686 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.3648 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9666 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.3643 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.6694 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9663 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.006 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9947 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.999 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0007 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0096 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9891 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.99 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0113 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 180.0001 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -0.0004 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 0.0005 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 179.9999 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0077 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.9928 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -179.991 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) 0.0085 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 180.0004 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 0.0007 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) -0.0009 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) 179.9994 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0015 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9989 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -180.001 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.0005 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0027 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9976 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9968 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C8H8|RS5215|20-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.8663536432,-0.5868050125,0.0003108937|C,-2.39 47018269,-0.6606602336,0.0007563753|C,-1.6503584902,0.6274448486,0.000 0666478|C,-2.449201263,1.8656143555,-0.0012228049|C,-3.7958171306,1.85 02143025,-0.0016138171|C,-4.5254295704,0.5876006797,-0.0007956319|H,-4 .3974522411,-1.538691766,0.0009157905|H,-1.8896811027,2.8010766958,-0. 0018394315|H,-4.3835323411,2.7666410805,-0.0025498606|H,-5.6128980996, 0.6391928159,-0.0011227216|C,-1.7798743187,-1.8553424103,0.0017383136| H,-0.7066944258,-1.9764123675,0.0021105288|H,-2.3098869337,-2.79584071 41,0.0022462358|C,-0.3082718183,0.6913147859,0.0005973586|H,0.24191485 71,1.6201624212,0.0001118415|H,0.3325189279,-0.1780221417,0.0015472621 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=5.247e-010|RMSF =5.581e-005|ZeroPoint=0.1240843|Thermal=0.1312163|Dipole=-0.0841467,0. 0486306,-0.0000638|DipoleDeriv=-0.0982247,-0.0955519,0.0000942,-0.1336 317,-0.2825048,0.0000284,0.000127,0.0000612,-0.200358,0.2199011,-0.078 2069,0.0001068,0.1377651,-0.1079861,0.0002052,-0.0000745,0.0001324,0.1 048354,-0.0519928,-0.0189347,-0.0000432,-0.2349118,0.1639132,-0.000111 4,0.0001206,-0.0000648,0.1048372,-0.1374039,-0.1562115,0.0001534,-0.11 81318,-0.2433258,-0.0000126,0.0001451,-0.000005,-0.2003587,-0.2998577, 0.1109056,-0.0001418,0.1183135,-0.0161373,-0.0000535,-0.0001354,-0.000 0699,-0.1433842,-0.1860482,0.183906,-0.0001461,0.1764982,-0.1299478,0. 0000426,-0.0001586,0.0000445,-0.1433843,0.1324878,0.112017,-0.0000916, 0.0950757,0.2276818,-0.0000295,-0.0000784,-0.000029,0.1583944,0.114350 7,0.0846222,-0.000087,0.1015643,0.2458181,-0.0000392,-0.0001053,-0.000 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:02:38 2017.