Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\yfxyl.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82099 0.4321 0. C -0.66268 1.11927 0.00846 C -0.66264 -1.71278 -0.04341 C -1.82096 -1.02567 -0.03433 H -2.78824 0.93145 0.01761 H -0.64727 2.2089 0.03361 H -0.64722 -2.80241 -0.06903 H -2.7882 -1.52507 -0.05161 C 0.64807 -1.04042 -0.01552 C 0.64803 0.44693 -0.01941 C 1.77775 -1.76707 0.01685 H 1.78973 -2.84646 0.02004 H 2.76716 -1.33511 0.04373 C 1.77763 1.17363 -0.05123 H 2.76706 0.74175 -0.07828 H 1.78956 2.25302 -0.0538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,4) 1.4582 estimate D2E/DX2 ! ! R3 R(1,5) 1.0887 estimate D2E/DX2 ! ! R4 R(2,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,10) 1.4734 estimate D2E/DX2 ! ! R6 R(3,4) 1.3468 estimate D2E/DX2 ! ! R7 R(3,7) 1.09 estimate D2E/DX2 ! ! R8 R(3,9) 1.4734 estimate D2E/DX2 ! ! R9 R(4,8) 1.0887 estimate D2E/DX2 ! ! R10 R(9,10) 1.4874 estimate D2E/DX2 ! ! R11 R(9,11) 1.3436 estimate D2E/DX2 ! ! R12 R(10,14) 1.3435 estimate D2E/DX2 ! ! R13 R(11,12) 1.0795 estimate D2E/DX2 ! ! R14 R(11,13) 1.0799 estimate D2E/DX2 ! ! R15 R(14,15) 1.0799 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6777 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.0038 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.3185 estimate D2E/DX2 ! ! A4 A(1,2,6) 121.4886 estimate D2E/DX2 ! ! A5 A(1,2,10) 122.1499 estimate D2E/DX2 ! ! A6 A(6,2,10) 116.3613 estimate D2E/DX2 ! ! A7 A(4,3,7) 121.4873 estimate D2E/DX2 ! ! A8 A(4,3,9) 122.1512 estimate D2E/DX2 ! ! A9 A(7,3,9) 116.3612 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.6774 estimate D2E/DX2 ! ! A11 A(1,4,8) 117.3193 estimate D2E/DX2 ! ! A12 A(3,4,8) 122.0033 estimate D2E/DX2 ! ! A13 A(3,9,10) 117.1467 estimate D2E/DX2 ! ! A14 A(3,9,11) 120.1075 estimate D2E/DX2 ! ! A15 A(10,9,11) 122.7454 estimate D2E/DX2 ! ! A16 A(2,10,9) 117.149 estimate D2E/DX2 ! ! A17 A(2,10,14) 120.1042 estimate D2E/DX2 ! ! A18 A(9,10,14) 122.7464 estimate D2E/DX2 ! ! A19 A(9,11,12) 123.3799 estimate D2E/DX2 ! ! A20 A(9,11,13) 123.6827 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.9373 estimate D2E/DX2 ! ! A22 A(10,14,15) 123.6832 estimate D2E/DX2 ! ! A23 A(10,14,16) 123.381 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.9357 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9752 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 0.151 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0128 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -179.8114 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.7337 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.2912 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.3021 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.6729 estimate D2E/DX2 ! ! D9 D(1,2,10,9) -1.831 estimate D2E/DX2 ! ! D10 D(1,2,10,14) 177.9534 estimate D2E/DX2 ! ! D11 D(6,2,10,9) 178.3363 estimate D2E/DX2 ! ! D12 D(6,2,10,14) -1.8793 estimate D2E/DX2 ! ! D13 D(7,3,4,1) -179.9966 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0295 estimate D2E/DX2 ! ! D15 D(9,3,4,1) 0.1842 estimate D2E/DX2 ! ! D16 D(9,3,4,8) -179.7897 estimate D2E/DX2 ! ! D17 D(4,3,9,10) -1.8629 estimate D2E/DX2 ! ! D18 D(4,3,9,11) 177.8956 estimate D2E/DX2 ! ! D19 D(7,3,9,10) 178.3091 estimate D2E/DX2 ! ! D20 D(7,3,9,11) -1.9323 estimate D2E/DX2 ! ! D21 D(3,9,10,2) 2.5911 estimate D2E/DX2 ! ! D22 D(3,9,10,14) -177.1872 estimate D2E/DX2 ! ! D23 D(11,9,10,2) -177.1606 estimate D2E/DX2 ! ! D24 D(11,9,10,14) 3.0612 estimate D2E/DX2 ! ! D25 D(3,9,11,12) 0.2525 estimate D2E/DX2 ! ! D26 D(3,9,11,13) -179.6592 estimate D2E/DX2 ! ! D27 D(10,9,11,12) 179.9971 estimate D2E/DX2 ! ! D28 D(10,9,11,13) 0.0853 estimate D2E/DX2 ! ! D29 D(2,10,14,15) -179.646 estimate D2E/DX2 ! ! D30 D(2,10,14,16) 0.2651 estimate D2E/DX2 ! ! D31 D(9,10,14,15) 0.1259 estimate D2E/DX2 ! ! D32 D(9,10,14,16) -179.9631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820988 0.432099 0.000000 2 6 0 -0.662678 1.119274 0.008455 3 6 0 -0.662641 -1.712779 -0.043405 4 6 0 -1.820965 -1.025669 -0.034332 5 1 0 -2.788242 0.931446 0.017608 6 1 0 -0.647271 2.208899 0.033612 7 1 0 -0.647216 -2.802406 -0.069027 8 1 0 -2.788203 -1.525069 -0.051609 9 6 0 0.648068 -1.040417 -0.015515 10 6 0 0.648029 0.446932 -0.019414 11 6 0 1.777751 -1.767065 0.016845 12 1 0 1.789728 -2.846455 0.020042 13 1 0 2.767163 -1.335105 0.043726 14 6 0 1.777625 1.173629 -0.051232 15 1 0 2.767056 0.741753 -0.078276 16 1 0 1.789563 2.253025 -0.053797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.438063 2.832528 0.000000 4 C 1.458172 2.438081 1.346817 0.000000 5 H 1.088686 2.133866 3.393203 2.183717 0.000000 6 H 2.129732 1.090024 3.922464 3.441599 2.493170 7 H 3.441588 3.922476 1.090037 2.129715 4.305014 8 H 2.183730 3.393231 2.133850 1.088691 2.457490 9 C 2.874853 2.526439 1.473366 2.469149 3.962016 10 C 2.469138 1.473354 2.526417 2.874840 3.470459 11 C 4.217526 3.779777 2.441739 3.674649 5.303796 12 H 4.877150 4.662771 2.702473 4.044171 5.935516 13 H 4.916915 4.217704 3.451635 4.599213 6.000038 14 C 3.674576 2.441638 3.779724 4.217469 4.572804 15 H 4.599148 3.451539 4.217673 4.916874 5.559363 16 H 4.044100 2.702361 4.662726 4.877102 4.765288 6 7 8 9 10 6 H 0.000000 7 H 5.012356 0.000000 8 H 4.305040 2.493134 0.000000 9 C 3.498338 2.187517 3.470468 0.000000 10 C 2.187497 3.498331 3.962009 1.487354 0.000000 11 C 4.657178 2.638138 4.572875 1.343595 2.485834 12 H 5.612108 2.438969 4.765359 2.136920 3.485890 13 H 4.921222 3.718020 5.559430 2.140307 2.769544 14 C 2.638011 4.657148 5.303749 2.485795 1.343536 15 H 3.717885 4.921220 6.000008 2.769509 2.140248 16 H 2.438800 5.612086 5.935481 3.485862 2.136879 11 12 13 14 15 11 C 0.000000 12 H 1.079461 0.000000 13 H 1.079930 1.800033 0.000000 14 C 2.941482 4.020734 2.698509 0.000000 15 H 2.698507 3.720225 2.080438 1.079918 0.000000 16 H 4.020728 5.100015 3.720200 1.079465 1.800010 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848627 0.728846 0.017309 2 6 0 -0.690318 1.416022 0.025764 3 6 0 -0.690279 -1.416031 -0.026096 4 6 0 -1.848604 -0.728922 -0.017023 5 1 0 -2.815882 1.228193 0.034917 6 1 0 -0.674911 2.505647 0.050921 7 1 0 -0.674854 -2.505658 -0.051718 8 1 0 -2.815841 -1.228322 -0.034300 9 6 0 0.620429 -0.743669 0.001794 10 6 0 0.620390 0.743680 -0.002105 11 6 0 1.750113 -1.470316 0.034154 12 1 0 1.762090 -2.549706 0.037351 13 1 0 2.739524 -1.038356 0.061035 14 6 0 1.749985 1.470378 -0.033923 15 1 0 2.739417 1.038502 -0.060967 16 1 0 1.761923 2.549774 -0.036488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174292 2.3559608 1.3605645 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 186.6700608554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907563468E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.08636 -1.00939 -0.98689 -0.89958 -0.83291 Alpha occ. eigenvalues -- -0.76412 -0.71661 -0.62560 -0.60218 -0.58937 Alpha occ. eigenvalues -- -0.52464 -0.52044 -0.50348 -0.48941 -0.48379 Alpha occ. eigenvalues -- -0.44509 -0.42339 -0.39631 -0.39485 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04229 0.09824 0.14376 Alpha virt. eigenvalues -- 0.14648 0.15763 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20138 0.21487 0.21791 0.22061 0.22226 Alpha virt. eigenvalues -- 0.22523 0.22715 0.23029 0.23124 0.24282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169423 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138165 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853876 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849251 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937892 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843602 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 C 0.000000 4.366017 0.000000 0.000000 15 H 0.000000 0.000000 0.841781 0.000000 16 H 0.000000 0.000000 0.000000 0.843598 Mulliken charges: 1 1 C -0.138164 2 C -0.169423 3 C -0.169427 4 C -0.138165 5 H 0.146124 6 H 0.150749 7 H 0.150750 8 H 0.146127 9 C 0.062108 10 C 0.062106 11 C -0.366005 12 H 0.156398 13 H 0.158218 14 C -0.366017 15 H 0.158219 16 H 0.156402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007960 2 C -0.018674 3 C -0.018677 4 C 0.007961 9 C 0.062108 10 C 0.062106 11 C -0.051388 14 C -0.051396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2473 Y= 0.0000 Z= 0.0002 Tot= 0.2473 N-N= 1.866700608554D+02 E-N=-3.231369143004D+02 KE=-2.480836865774D+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 0.000062151 0.000059041 -0.000002937 2 6 -0.000147545 -0.000038736 0.000006833 3 6 -0.000113859 0.000017819 0.000002180 4 6 0.000048335 -0.000047287 -0.000001929 5 1 0.000001031 -0.000004687 0.000017788 6 1 0.000025066 -0.000007837 -0.000006915 7 1 0.000027992 0.000013143 0.000012533 8 1 0.000001785 0.000007215 -0.000021158 9 6 0.000045640 -0.000082655 0.000004798 10 6 -0.000002568 0.000043406 0.000003367 11 6 -0.000020607 0.000027452 0.000009562 12 1 0.000001271 -0.000020595 -0.000008120 13 1 0.000007350 0.000004194 -0.000008301 14 6 0.000044514 0.000013835 -0.000022438 15 1 0.000017480 -0.000006610 0.000016914 16 1 0.000001965 0.000022300 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147545 RMS 0.000037580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072709 RMS 0.000020126 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01036 0.01454 0.01591 0.01771 0.01850 Eigenvalues --- 0.01997 0.02075 0.02181 0.02432 0.02835 Eigenvalues --- 0.02835 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22424 0.24438 0.25000 Eigenvalues --- 0.25000 0.32869 0.34048 0.34808 0.34810 Eigenvalues --- 0.34964 0.34965 0.35066 0.36003 0.36004 Eigenvalues --- 0.36059 0.36060 0.36625 0.53110 0.54820 Eigenvalues --- 0.56407 0.56420 RFO step: Lambda=-1.52795294D-07 EMin= 1.03634591D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026141 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00007 0.00000 -0.00013 -0.00013 2.54501 R2 2.75555 0.00002 0.00000 0.00005 0.00005 2.75559 R3 2.05732 0.00000 0.00000 -0.00001 -0.00001 2.05731 R4 2.05985 -0.00001 0.00000 -0.00002 -0.00002 2.05983 R5 2.78424 0.00005 0.00000 0.00013 0.00013 2.78437 R6 2.54512 -0.00005 0.00000 -0.00010 -0.00010 2.54502 R7 2.05987 -0.00001 0.00000 -0.00004 -0.00004 2.05983 R8 2.78426 0.00003 0.00000 0.00008 0.00008 2.78434 R9 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05731 R10 2.81069 0.00006 0.00000 0.00019 0.00019 2.81088 R11 2.53903 -0.00002 0.00000 -0.00003 -0.00003 2.53900 R12 2.53891 0.00007 0.00000 0.00012 0.00012 2.53904 R13 2.03989 0.00002 0.00000 0.00006 0.00006 2.03994 R14 2.04077 0.00001 0.00000 0.00002 0.00002 2.04079 R15 2.04075 0.00002 0.00000 0.00005 0.00005 2.04080 R16 2.03989 0.00002 0.00000 0.00006 0.00006 2.03996 A1 2.10622 0.00001 0.00000 0.00000 0.00000 2.10623 A2 2.12937 0.00000 0.00000 0.00002 0.00002 2.12939 A3 2.04759 -0.00001 0.00000 -0.00002 -0.00002 2.04757 A4 2.12038 0.00002 0.00000 0.00013 0.00013 2.12050 A5 2.13192 0.00002 0.00000 0.00007 0.00007 2.13199 A6 2.03089 -0.00003 0.00000 -0.00020 -0.00020 2.03069 A7 2.12035 0.00002 0.00000 0.00016 0.00016 2.12051 A8 2.13194 0.00001 0.00000 0.00005 0.00005 2.13199 A9 2.03089 -0.00003 0.00000 -0.00021 -0.00021 2.03068 A10 2.10622 0.00001 0.00000 0.00001 0.00001 2.10623 A11 2.04761 -0.00001 0.00000 -0.00004 -0.00004 2.04757 A12 2.12936 0.00000 0.00000 0.00003 0.00003 2.12939 A13 2.04459 -0.00002 0.00000 -0.00004 -0.00004 2.04455 A14 2.09627 0.00001 0.00000 0.00004 0.00004 2.09632 A15 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A16 2.04464 -0.00003 0.00000 -0.00009 -0.00009 2.04455 A17 2.09621 0.00003 0.00000 0.00010 0.00010 2.09631 A18 2.14233 0.00000 0.00000 -0.00001 -0.00001 2.14232 A19 2.15339 0.00000 0.00000 0.00001 0.00001 2.15340 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15866 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.15868 0.00000 0.00000 0.00000 0.00000 2.15868 A23 2.15340 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97110 0.00000 0.00000 -0.00001 -0.00001 1.97109 D1 3.14116 0.00000 0.00000 -0.00017 -0.00017 3.14099 D2 0.00264 0.00000 0.00000 -0.00015 -0.00015 0.00249 D3 0.00022 -0.00001 0.00000 -0.00030 -0.00030 -0.00008 D4 -3.13830 0.00000 0.00000 -0.00028 -0.00028 -3.13858 D5 0.01281 0.00001 0.00000 0.00043 0.00043 0.01324 D6 -3.12922 0.00001 0.00000 0.00050 0.00050 -3.12873 D7 -3.12941 0.00001 0.00000 0.00056 0.00056 -3.12885 D8 0.01174 0.00001 0.00000 0.00062 0.00062 0.01237 D9 -0.03196 0.00000 0.00000 -0.00012 -0.00012 -0.03207 D10 3.10587 0.00000 0.00000 -0.00007 -0.00007 3.10580 D11 3.11256 0.00000 0.00000 -0.00010 -0.00010 3.11246 D12 -0.03280 0.00000 0.00000 -0.00005 -0.00005 -0.03285 D13 -3.14153 -0.00001 0.00000 -0.00027 -0.00027 3.14139 D14 0.00051 -0.00001 0.00000 -0.00033 -0.00033 0.00018 D15 0.00321 -0.00001 0.00000 -0.00043 -0.00043 0.00279 D16 -3.13792 -0.00001 0.00000 -0.00049 -0.00049 -3.13842 D17 -0.03251 0.00000 0.00000 0.00015 0.00015 -0.03236 D18 3.10486 0.00001 0.00000 0.00057 0.00057 3.10543 D19 3.11208 0.00000 0.00000 0.00000 0.00000 3.11208 D20 -0.03372 0.00001 0.00000 0.00041 0.00041 -0.03331 D21 0.04522 0.00000 0.00000 0.00012 0.00012 0.04534 D22 -3.09250 0.00000 0.00000 0.00007 0.00007 -3.09243 D23 -3.09204 0.00000 0.00000 -0.00031 -0.00031 -3.09235 D24 0.05343 0.00000 0.00000 -0.00036 -0.00036 0.05307 D25 0.00441 0.00000 0.00000 0.00003 0.00003 0.00443 D26 -3.13565 -0.00001 0.00000 -0.00047 -0.00047 -3.13612 D27 3.14154 0.00001 0.00000 0.00047 0.00047 -3.14118 D28 0.00149 0.00000 0.00000 -0.00003 -0.00003 0.00145 D29 -3.13541 -0.00002 0.00000 -0.00054 -0.00054 -3.13596 D30 0.00463 0.00000 0.00000 -0.00009 -0.00009 0.00454 D31 0.00220 -0.00001 0.00000 -0.00050 -0.00050 0.00170 D32 -3.14095 0.00000 0.00000 -0.00004 -0.00004 -3.14099 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-7.639706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,6) 1.09 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3468 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.09 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4874 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.3436 -DE/DX = 0.0 ! ! R12 R(10,14) 1.3435 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6777 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0038 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.3185 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.4886 -DE/DX = 0.0 ! ! A5 A(1,2,10) 122.1499 -DE/DX = 0.0 ! ! A6 A(6,2,10) 116.3613 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.4873 -DE/DX = 0.0 ! ! A8 A(4,3,9) 122.1512 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.3612 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6774 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.3193 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0033 -DE/DX = 0.0 ! ! A13 A(3,9,10) 117.1467 -DE/DX = 0.0 ! ! A14 A(3,9,11) 120.1075 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.7454 -DE/DX = 0.0 ! ! A16 A(2,10,9) 117.149 -DE/DX = 0.0 ! ! A17 A(2,10,14) 120.1042 -DE/DX = 0.0 ! ! A18 A(9,10,14) 122.7464 -DE/DX = 0.0 ! ! A19 A(9,11,12) 123.3799 -DE/DX = 0.0 ! ! A20 A(9,11,13) 123.6827 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9373 -DE/DX = 0.0 ! ! A22 A(10,14,15) 123.6832 -DE/DX = 0.0 ! ! A23 A(10,14,16) 123.381 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9357 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9752 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 0.151 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0128 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -179.8114 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.7337 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.2912 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.3021 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.6729 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -1.831 -DE/DX = 0.0 ! ! D10 D(1,2,10,14) 177.9534 -DE/DX = 0.0 ! ! D11 D(6,2,10,9) 178.3363 -DE/DX = 0.0 ! ! D12 D(6,2,10,14) -1.8793 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 180.0034 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0295 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 0.1842 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) -179.7897 -DE/DX = 0.0 ! ! D17 D(4,3,9,10) -1.8629 -DE/DX = 0.0 ! ! D18 D(4,3,9,11) 177.8956 -DE/DX = 0.0 ! ! D19 D(7,3,9,10) 178.3091 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) -1.9323 -DE/DX = 0.0 ! ! D21 D(3,9,10,2) 2.5911 -DE/DX = 0.0 ! ! D22 D(3,9,10,14) -177.1872 -DE/DX = 0.0 ! ! D23 D(11,9,10,2) -177.1606 -DE/DX = 0.0 ! ! D24 D(11,9,10,14) 3.0612 -DE/DX = 0.0 ! ! D25 D(3,9,11,12) 0.2525 -DE/DX = 0.0 ! ! D26 D(3,9,11,13) -179.6592 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -180.0029 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 0.0853 -DE/DX = 0.0 ! ! D29 D(2,10,14,15) -179.646 -DE/DX = 0.0 ! ! D30 D(2,10,14,16) 0.2651 -DE/DX = 0.0 ! ! D31 D(9,10,14,15) 0.1259 -DE/DX = 0.0 ! ! D32 D(9,10,14,16) -179.9631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820988 0.432099 0.000000 2 6 0 -0.662678 1.119274 0.008455 3 6 0 -0.662641 -1.712779 -0.043405 4 6 0 -1.820965 -1.025669 -0.034332 5 1 0 -2.788242 0.931446 0.017608 6 1 0 -0.647271 2.208899 0.033612 7 1 0 -0.647216 -2.802406 -0.069027 8 1 0 -2.788203 -1.525069 -0.051609 9 6 0 0.648068 -1.040417 -0.015515 10 6 0 0.648029 0.446932 -0.019414 11 6 0 1.777751 -1.767065 0.016845 12 1 0 1.789728 -2.846455 0.020042 13 1 0 2.767163 -1.335105 0.043726 14 6 0 1.777625 1.173629 -0.051232 15 1 0 2.767056 0.741753 -0.078276 16 1 0 1.789563 2.253025 -0.053797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.438063 2.832528 0.000000 4 C 1.458172 2.438081 1.346817 0.000000 5 H 1.088686 2.133866 3.393203 2.183717 0.000000 6 H 2.129732 1.090024 3.922464 3.441599 2.493170 7 H 3.441588 3.922476 1.090037 2.129715 4.305014 8 H 2.183730 3.393231 2.133850 1.088691 2.457490 9 C 2.874853 2.526439 1.473366 2.469149 3.962016 10 C 2.469138 1.473354 2.526417 2.874840 3.470459 11 C 4.217526 3.779777 2.441739 3.674649 5.303796 12 H 4.877150 4.662771 2.702473 4.044171 5.935516 13 H 4.916915 4.217704 3.451635 4.599213 6.000038 14 C 3.674576 2.441638 3.779724 4.217469 4.572804 15 H 4.599148 3.451539 4.217673 4.916874 5.559363 16 H 4.044100 2.702361 4.662726 4.877102 4.765288 6 7 8 9 10 6 H 0.000000 7 H 5.012356 0.000000 8 H 4.305040 2.493134 0.000000 9 C 3.498338 2.187517 3.470468 0.000000 10 C 2.187497 3.498331 3.962009 1.487354 0.000000 11 C 4.657178 2.638138 4.572875 1.343595 2.485834 12 H 5.612108 2.438969 4.765359 2.136920 3.485890 13 H 4.921222 3.718020 5.559430 2.140307 2.769544 14 C 2.638011 4.657148 5.303749 2.485795 1.343536 15 H 3.717885 4.921220 6.000008 2.769509 2.140248 16 H 2.438800 5.612086 5.935481 3.485862 2.136879 11 12 13 14 15 11 C 0.000000 12 H 1.079461 0.000000 13 H 1.079930 1.800033 0.000000 14 C 2.941482 4.020734 2.698509 0.000000 15 H 2.698507 3.720225 2.080438 1.079918 0.000000 16 H 4.020728 5.100015 3.720200 1.079465 1.800010 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848627 0.728846 0.017309 2 6 0 -0.690318 1.416022 0.025764 3 6 0 -0.690279 -1.416031 -0.026096 4 6 0 -1.848604 -0.728922 -0.017023 5 1 0 -2.815882 1.228193 0.034917 6 1 0 -0.674911 2.505647 0.050921 7 1 0 -0.674854 -2.505658 -0.051718 8 1 0 -2.815841 -1.228322 -0.034300 9 6 0 0.620429 -0.743669 0.001794 10 6 0 0.620390 0.743680 -0.002105 11 6 0 1.750113 -1.470316 0.034154 12 1 0 1.762090 -2.549706 0.037351 13 1 0 2.739524 -1.038356 0.061035 14 6 0 1.749985 1.470378 -0.033923 15 1 0 2.739417 1.038502 -0.060967 16 1 0 1.761923 2.549774 -0.036488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174292 2.3559608 1.3605645 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8|YF2715|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.82098771,0.43209876,0.|C,-0.66267771,1.11927376,0. 008455|C,-0.66264071,-1.71277924,-0.043405|C,-1.82096471,-1.02566924,- 0.034332|H,-2.78824171,0.93144576,0.017608|H,-0.64727071,2.20889876,0. 033612|H,-0.64721571,-2.80240624,-0.069027|H,-2.78820271,-1.52506924,- 0.051609|C,0.64806829,-1.04041724,-0.015515|C,0.64802929,0.44693176,-0 .019414|C,1.77775129,-1.76706524,0.016845|H,1.78972829,-2.84645524,0.0 20042|H,2.76716329,-1.33510524,0.043726|C,1.77762529,1.17362876,-0.051 232|H,2.76705629,0.74175276,-0.078276|H,1.78956329,2.25302476,-0.05379 7||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872908|RMSD=8.171e-009|RMS F=3.758e-005|Dipole=-0.0973068,-0.0000019,0.0000632|PG=C01 [X(C8H8)]|| @ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:14:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\yfxyl.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.82098771,0.43209876,0. C,0,-0.66267771,1.11927376,0.008455 C,0,-0.66264071,-1.71277924,-0.043405 C,0,-1.82096471,-1.02566924,-0.034332 H,0,-2.78824171,0.93144576,0.017608 H,0,-0.64727071,2.20889876,0.033612 H,0,-0.64721571,-2.80240624,-0.069027 H,0,-2.78820271,-1.52506924,-0.051609 C,0,0.64806829,-1.04041724,-0.015515 C,0,0.64802929,0.44693176,-0.019414 C,0,1.77775129,-1.76706524,0.016845 H,0,1.78972829,-2.84645524,0.020042 H,0,2.76716329,-1.33510524,0.043726 C,0,1.77762529,1.17362876,-0.051232 H,0,2.76705629,0.74175276,-0.078276 H,0,1.78956329,2.25302476,-0.053797 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4874 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,14) 1.3435 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6777 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0038 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3185 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.4886 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 122.1499 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 116.3613 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4873 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 122.1512 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.3612 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6774 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.3193 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.0033 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 117.1467 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 120.1075 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.7454 calculate D2E/DX2 analytically ! ! A16 A(2,10,9) 117.149 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 120.1042 calculate D2E/DX2 analytically ! ! A18 A(9,10,14) 122.7464 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 123.3799 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 123.6827 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9373 calculate D2E/DX2 analytically ! ! A22 A(10,14,15) 123.6832 calculate D2E/DX2 analytically ! ! A23 A(10,14,16) 123.381 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9752 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 0.151 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0128 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -179.8114 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.7337 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.2912 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.3021 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.6729 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -1.831 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,14) 177.9534 calculate D2E/DX2 analytically ! ! D11 D(6,2,10,9) 178.3363 calculate D2E/DX2 analytically ! ! D12 D(6,2,10,14) -1.8793 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.9966 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0295 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 0.1842 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) -179.7897 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,10) -1.8629 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,11) 177.8956 calculate D2E/DX2 analytically ! ! D19 D(7,3,9,10) 178.3091 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) -1.9323 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,2) 2.5911 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,14) -177.1872 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,2) -177.1606 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,14) 3.0612 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,12) 0.2525 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,13) -179.6592 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 179.9971 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 0.0853 calculate D2E/DX2 analytically ! ! D29 D(2,10,14,15) -179.646 calculate D2E/DX2 analytically ! ! D30 D(2,10,14,16) 0.2651 calculate D2E/DX2 analytically ! ! D31 D(9,10,14,15) 0.1259 calculate D2E/DX2 analytically ! ! D32 D(9,10,14,16) -179.9631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820988 0.432099 0.000000 2 6 0 -0.662678 1.119274 0.008455 3 6 0 -0.662641 -1.712779 -0.043405 4 6 0 -1.820965 -1.025669 -0.034332 5 1 0 -2.788242 0.931446 0.017608 6 1 0 -0.647271 2.208899 0.033612 7 1 0 -0.647216 -2.802406 -0.069027 8 1 0 -2.788203 -1.525069 -0.051609 9 6 0 0.648068 -1.040417 -0.015515 10 6 0 0.648029 0.446932 -0.019414 11 6 0 1.777751 -1.767065 0.016845 12 1 0 1.789728 -2.846455 0.020042 13 1 0 2.767163 -1.335105 0.043726 14 6 0 1.777625 1.173629 -0.051232 15 1 0 2.767056 0.741753 -0.078276 16 1 0 1.789563 2.253025 -0.053797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.438063 2.832528 0.000000 4 C 1.458172 2.438081 1.346817 0.000000 5 H 1.088686 2.133866 3.393203 2.183717 0.000000 6 H 2.129732 1.090024 3.922464 3.441599 2.493170 7 H 3.441588 3.922476 1.090037 2.129715 4.305014 8 H 2.183730 3.393231 2.133850 1.088691 2.457490 9 C 2.874853 2.526439 1.473366 2.469149 3.962016 10 C 2.469138 1.473354 2.526417 2.874840 3.470459 11 C 4.217526 3.779777 2.441739 3.674649 5.303796 12 H 4.877150 4.662771 2.702473 4.044171 5.935516 13 H 4.916915 4.217704 3.451635 4.599213 6.000038 14 C 3.674576 2.441638 3.779724 4.217469 4.572804 15 H 4.599148 3.451539 4.217673 4.916874 5.559363 16 H 4.044100 2.702361 4.662726 4.877102 4.765288 6 7 8 9 10 6 H 0.000000 7 H 5.012356 0.000000 8 H 4.305040 2.493134 0.000000 9 C 3.498338 2.187517 3.470468 0.000000 10 C 2.187497 3.498331 3.962009 1.487354 0.000000 11 C 4.657178 2.638138 4.572875 1.343595 2.485834 12 H 5.612108 2.438969 4.765359 2.136920 3.485890 13 H 4.921222 3.718020 5.559430 2.140307 2.769544 14 C 2.638011 4.657148 5.303749 2.485795 1.343536 15 H 3.717885 4.921220 6.000008 2.769509 2.140248 16 H 2.438800 5.612086 5.935481 3.485862 2.136879 11 12 13 14 15 11 C 0.000000 12 H 1.079461 0.000000 13 H 1.079930 1.800033 0.000000 14 C 2.941482 4.020734 2.698509 0.000000 15 H 2.698507 3.720225 2.080438 1.079918 0.000000 16 H 4.020728 5.100015 3.720200 1.079465 1.800010 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848627 0.728846 0.017309 2 6 0 -0.690318 1.416022 0.025764 3 6 0 -0.690279 -1.416031 -0.026096 4 6 0 -1.848604 -0.728922 -0.017023 5 1 0 -2.815882 1.228193 0.034917 6 1 0 -0.674911 2.505647 0.050921 7 1 0 -0.674854 -2.505658 -0.051718 8 1 0 -2.815841 -1.228322 -0.034300 9 6 0 0.620429 -0.743669 0.001794 10 6 0 0.620390 0.743680 -0.002105 11 6 0 1.750113 -1.470316 0.034154 12 1 0 1.762090 -2.549706 0.037351 13 1 0 2.739524 -1.038356 0.061035 14 6 0 1.749985 1.470378 -0.033923 15 1 0 2.739417 1.038502 -0.060967 16 1 0 1.761923 2.549774 -0.036488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174292 2.3559608 1.3605645 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 186.6700608554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\yfxyl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907563471E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 35 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.78D-09 Max=4.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 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 -- -1.08636 -1.00939 -0.98689 -0.89958 -0.83291 Alpha occ. eigenvalues -- -0.76412 -0.71661 -0.62560 -0.60218 -0.58937 Alpha occ. eigenvalues -- -0.52464 -0.52044 -0.50348 -0.48941 -0.48379 Alpha occ. eigenvalues -- -0.44509 -0.42339 -0.39631 -0.39485 -0.31572 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04229 0.09824 0.14376 Alpha virt. eigenvalues -- 0.14648 0.15763 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20138 0.21487 0.21791 0.22061 0.22226 Alpha virt. eigenvalues -- 0.22523 0.22715 0.23029 0.23124 0.24282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169423 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138165 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853876 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849251 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849250 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937892 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843602 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 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 C 0.000000 4.366017 0.000000 0.000000 15 H 0.000000 0.000000 0.841781 0.000000 16 H 0.000000 0.000000 0.000000 0.843598 Mulliken charges: 1 1 C -0.138164 2 C -0.169423 3 C -0.169427 4 C -0.138165 5 H 0.146124 6 H 0.150749 7 H 0.150750 8 H 0.146127 9 C 0.062108 10 C 0.062106 11 C -0.366005 12 H 0.156398 13 H 0.158218 14 C -0.366017 15 H 0.158219 16 H 0.156402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007960 2 C -0.018674 3 C -0.018677 4 C 0.007961 9 C 0.062108 10 C 0.062106 11 C -0.051388 14 C -0.051396 APT charges: 1 1 C -0.153184 2 C -0.193683 3 C -0.193683 4 C -0.153183 5 H 0.178346 6 H 0.172926 7 H 0.172924 8 H 0.178348 9 C 0.072178 10 C 0.072191 11 C -0.463314 12 H 0.221115 13 H 0.165590 14 C -0.463331 15 H 0.165591 16 H 0.221119 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025162 2 C -0.020757 3 C -0.020759 4 C 0.025165 9 C 0.072178 10 C 0.072191 11 C -0.076609 14 C -0.076621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2473 Y= 0.0000 Z= 0.0002 Tot= 0.2473 N-N= 1.866700608554D+02 E-N=-3.231369143136D+02 KE=-2.480836865853D+01 Exact polarizability: 107.296 -0.001 101.868 -0.001 -0.653 13.092 Approx polarizability: 84.741 0.000 65.455 -0.002 -0.201 8.466 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 --- -3.1535 -2.7218 -1.5385 0.0324 0.1492 0.1788 Low frequencies --- 8.6350 194.4579 336.9479 Diagonal vibrational polarizability: 2.8036766 2.6632293 10.7979221 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 8.4637 194.4578 336.9479 Red. masses -- 3.1295 3.1747 2.5166 Frc consts -- 0.0001 0.0707 0.1683 IR Inten -- 0.0003 0.8209 0.0677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.01 0.16 -0.02 0.00 0.01 2 6 0.00 0.00 0.18 0.00 0.00 -0.18 -0.03 0.03 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.18 -0.03 -0.03 0.00 4 6 0.00 0.00 -0.12 0.00 -0.01 0.16 -0.02 0.00 -0.01 5 1 0.00 -0.01 0.24 0.00 -0.01 0.34 -0.03 -0.01 0.02 6 1 0.00 -0.01 0.35 0.00 0.01 -0.40 -0.02 0.03 0.00 7 1 0.00 0.01 -0.35 0.00 0.01 -0.40 -0.02 -0.03 0.00 8 1 0.00 0.01 -0.24 0.00 -0.01 0.34 -0.03 0.01 -0.02 9 6 0.00 0.00 0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 -0.15 -0.06 0.00 0.00 11 6 -0.01 0.00 0.23 -0.01 0.00 0.13 0.09 0.23 0.00 12 1 -0.01 0.00 0.25 -0.01 0.00 0.22 0.36 0.24 0.00 13 1 -0.01 0.00 0.41 -0.01 0.00 0.28 -0.01 0.49 -0.01 14 6 -0.01 0.00 -0.23 0.01 0.00 0.13 0.09 -0.23 0.00 15 1 -0.01 0.00 -0.41 0.01 0.00 0.28 -0.01 -0.49 0.01 16 1 -0.01 0.00 -0.25 0.01 0.00 0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.3758 410.0763 419.9864 Red. masses -- 2.0939 2.2824 2.9255 Frc consts -- 0.1842 0.2261 0.3040 IR Inten -- 0.0010 9.0455 2.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.01 0.01 -0.04 0.00 0.12 0.01 2 6 0.00 0.00 -0.09 0.02 -0.01 0.11 0.07 -0.02 -0.02 3 6 0.00 0.00 0.09 -0.02 -0.01 0.11 -0.07 -0.02 -0.02 4 6 0.00 0.00 -0.17 -0.01 0.01 -0.04 0.00 0.12 0.01 5 1 0.00 -0.01 0.58 0.02 0.02 0.02 0.04 0.18 0.00 6 1 0.00 0.00 -0.10 0.04 -0.02 0.44 0.22 -0.02 -0.08 7 1 0.00 0.00 0.10 -0.04 -0.02 0.44 -0.22 -0.02 -0.08 8 1 0.00 0.01 -0.58 -0.02 0.02 0.02 -0.04 0.18 0.00 9 6 0.00 0.00 0.10 -0.01 -0.02 -0.20 0.02 -0.18 0.02 10 6 0.00 0.00 -0.10 0.01 -0.02 -0.20 -0.02 -0.18 0.02 11 6 0.00 0.00 -0.03 0.01 0.02 0.06 0.17 0.04 0.00 12 1 -0.01 0.00 0.13 0.05 0.02 0.47 0.47 0.05 -0.05 13 1 0.01 -0.01 -0.30 -0.01 0.07 -0.12 0.06 0.31 0.02 14 6 0.00 0.00 0.03 -0.01 0.02 0.06 -0.17 0.04 0.00 15 1 0.01 0.01 0.30 0.01 0.07 -0.13 -0.06 0.31 0.02 16 1 -0.01 0.00 -0.13 -0.05 0.02 0.47 -0.47 0.05 -0.05 7 8 9 A A A Frequencies -- 474.2384 553.8289 576.3132 Red. masses -- 4.6768 6.7697 1.0735 Frc consts -- 0.6197 1.2234 0.2101 IR Inten -- 0.5014 0.8570 12.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.18 -0.11 -0.01 0.05 0.35 0.00 0.00 0.00 0.02 3 6 -0.18 -0.11 -0.01 0.05 -0.35 0.00 0.00 0.00 0.02 4 6 -0.17 -0.12 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 5 1 0.24 0.04 -0.01 0.16 -0.20 0.02 0.00 0.00 0.11 6 1 0.08 -0.10 -0.06 0.04 0.33 -0.04 0.00 -0.01 0.25 7 1 -0.08 -0.10 -0.06 0.04 -0.33 0.04 0.00 -0.01 0.25 8 1 -0.24 0.04 -0.01 0.16 0.20 -0.02 0.00 0.00 0.11 9 6 -0.19 0.01 0.03 -0.16 -0.02 -0.01 0.00 0.00 -0.05 10 6 0.19 0.01 0.03 -0.16 0.02 0.01 0.00 0.00 -0.05 11 6 -0.11 0.17 -0.01 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 0.18 -0.08 -0.16 0.02 -0.05 0.01 0.00 -0.43 13 1 -0.20 0.40 0.01 -0.17 0.03 0.05 -0.01 0.00 0.48 14 6 0.11 0.17 -0.01 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 0.40 0.01 -0.17 -0.03 -0.04 0.01 0.00 0.48 16 1 -0.13 0.18 -0.08 -0.16 -0.02 0.05 -0.01 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9642 707.6474 805.3729 Red. masses -- 1.1209 2.6684 1.2710 Frc consts -- 0.2338 0.7873 0.4857 IR Inten -- 0.0137 0.0146 72.5267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 -0.07 -0.01 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.01 0.07 3 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 4 6 -0.01 0.00 -0.04 0.00 0.00 0.07 0.01 0.01 0.05 5 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.02 0.02 -0.59 6 1 0.00 0.00 -0.20 0.01 -0.01 0.48 0.00 0.00 -0.32 7 1 0.00 0.00 0.20 0.01 0.01 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.02 0.02 -0.59 9 6 0.00 0.00 -0.03 -0.01 0.00 0.26 0.00 0.00 -0.06 10 6 0.00 0.00 0.03 -0.01 0.00 -0.26 0.00 0.00 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 12 1 0.01 0.00 -0.45 0.01 0.00 -0.43 0.00 0.00 -0.06 13 1 -0.01 0.00 0.48 0.00 -0.01 0.08 -0.01 0.01 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 15 1 -0.01 0.00 -0.48 0.00 0.01 -0.08 0.01 0.01 0.16 16 1 0.01 0.00 0.45 0.01 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.7561 836.8557 895.7679 Red. masses -- 5.8189 3.4476 1.5246 Frc consts -- 2.2926 1.4225 0.7207 IR Inten -- 2.4311 0.7441 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 2 6 0.07 0.22 0.02 0.12 -0.16 0.00 0.00 0.00 0.10 3 6 -0.07 0.22 0.02 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 1 0.33 -0.05 -0.11 0.14 0.11 0.00 0.00 0.01 -0.39 6 1 -0.09 0.21 -0.06 0.26 -0.15 -0.02 -0.01 0.01 -0.56 7 1 0.09 0.21 -0.06 0.26 0.15 0.02 -0.01 -0.01 0.56 8 1 -0.33 -0.05 -0.11 0.14 -0.11 0.00 0.00 -0.01 0.39 9 6 0.13 0.01 -0.02 -0.05 0.16 0.00 0.00 0.00 0.08 10 6 -0.13 0.01 -0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 11 6 0.15 -0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 -0.01 -0.49 0.13 -0.01 0.01 0.00 -0.06 13 1 0.21 -0.22 0.05 -0.03 -0.11 0.00 0.00 0.00 -0.10 14 6 -0.15 -0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.21 -0.22 0.05 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.01 -0.06 -0.01 -0.49 -0.13 0.01 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 951.6256 954.1161 958.9381 Red. masses -- 1.5680 1.5644 1.4499 Frc consts -- 0.8366 0.8391 0.7856 IR Inten -- 5.9669 2.6818 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 1 0.08 0.05 0.01 0.08 0.16 0.03 0.00 0.02 -0.42 6 1 0.05 -0.07 0.00 0.11 -0.08 -0.03 0.01 -0.02 0.54 7 1 0.05 0.07 0.00 -0.11 -0.08 -0.03 -0.01 -0.02 0.54 8 1 0.08 -0.05 -0.01 -0.08 0.16 0.03 0.00 0.02 -0.42 9 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 10 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.43 -0.04 0.01 -0.43 0.04 -0.01 -0.02 0.00 -0.02 13 1 -0.27 0.45 -0.01 0.25 -0.42 0.01 0.01 -0.02 -0.10 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 -0.27 -0.45 0.01 -0.25 -0.42 0.01 -0.01 -0.02 -0.10 16 1 0.43 0.04 -0.01 0.43 0.04 -0.01 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7756 1029.1138 1036.7147 Red. masses -- 1.6672 1.3927 1.3614 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.0766 187.7798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 -0.01 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.00 0.01 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 7 1 0.00 -0.01 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.01 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 10 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.01 0.00 -0.49 -0.01 0.00 0.49 13 1 0.00 0.00 -0.07 0.02 0.00 -0.49 -0.01 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 0.07 0.02 0.00 0.49 0.01 0.00 0.49 16 1 0.00 0.00 0.05 0.01 0.00 0.49 0.01 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1087 1163.6267 1194.5479 Red. masses -- 1.8775 1.4185 1.0637 Frc consts -- 1.3363 1.1317 0.8943 IR Inten -- 3.3471 16.1192 3.3824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.03 0.34 0.01 0.26 0.50 0.01 0.29 0.56 0.01 6 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.00 7 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 0.00 8 1 0.03 -0.34 -0.01 -0.26 0.50 0.01 0.29 -0.56 -0.01 9 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 10 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.9424 1314.9731 1330.2004 Red. masses -- 1.3563 1.2496 1.1723 Frc consts -- 1.2847 1.2730 1.2221 IR Inten -- 0.0121 7.4089 33.1532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 4 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 5 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 6 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 7 1 0.67 0.04 0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.00 0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 9 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 10 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.14 0.02 -0.01 0.43 0.01 0.01 -0.44 -0.02 -0.01 13 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 -0.01 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.01 16 1 0.14 0.02 -0.01 -0.43 0.01 0.01 -0.44 0.02 0.01 28 29 30 A A A Frequencies -- 1354.6550 1378.1308 1415.1163 Red. masses -- 1.5173 1.7722 6.0202 Frc consts -- 1.6405 1.9831 7.1030 IR Inten -- 2.0672 4.0614 23.3314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 0.00 3 6 0.08 0.05 0.00 -0.07 0.01 0.00 -0.19 -0.13 0.00 4 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 5 1 0.15 0.32 0.01 0.12 0.12 0.00 0.24 0.36 0.01 6 1 0.20 0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 7 1 -0.20 0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 8 1 -0.15 0.32 0.01 0.12 -0.12 0.00 0.24 -0.36 -0.01 9 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 10 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 12 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 0.23 0.02 0.00 13 1 0.15 -0.41 0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 14 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 15 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 -0.34 0.04 0.01 -0.34 0.04 0.01 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.4997 1748.5467 1748.8060 Red. masses -- 10.1086 9.5051 9.6916 Frc consts -- 17.5277 17.1223 17.4634 IR Inten -- 0.3126 0.9645 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 0.19 0.09 0.00 -0.20 -0.15 0.00 2 6 0.40 0.18 0.00 -0.18 -0.08 0.00 0.16 0.11 0.00 3 6 0.40 -0.18 0.00 0.24 -0.13 0.00 -0.03 -0.02 0.00 4 6 -0.31 0.30 0.01 -0.27 0.17 0.00 0.00 0.04 0.00 5 1 -0.22 -0.05 0.00 0.01 -0.18 0.00 -0.09 0.08 0.00 6 1 -0.04 0.17 0.01 0.01 -0.07 0.00 0.12 0.11 0.00 7 1 -0.04 -0.16 -0.01 0.08 -0.13 0.00 0.09 -0.02 0.00 8 1 -0.22 0.05 0.00 -0.07 -0.18 0.00 -0.06 0.07 0.00 9 6 -0.14 0.08 0.00 0.43 -0.29 0.01 0.21 -0.21 0.01 10 6 -0.14 -0.08 0.00 -0.15 -0.05 0.00 0.46 0.35 -0.01 11 6 0.07 -0.06 0.00 -0.38 0.23 -0.01 -0.18 0.12 -0.01 12 1 0.01 -0.06 0.00 0.02 0.23 0.00 -0.03 0.11 0.00 13 1 0.03 0.01 0.00 -0.22 -0.12 -0.01 -0.10 -0.05 0.00 14 6 0.07 0.06 0.00 0.14 0.07 0.00 -0.40 -0.26 0.01 15 1 0.03 -0.01 0.00 0.08 -0.05 0.00 -0.23 0.12 0.00 16 1 0.01 0.06 0.00 -0.04 0.08 0.00 -0.01 -0.24 0.00 34 35 36 A A A Frequencies -- 1765.8587 2727.1363 2727.1648 Red. masses -- 9.7993 1.0949 1.0949 Frc consts -- 18.0036 4.7976 4.7979 IR Inten -- 0.0329 40.0907 40.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.34 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.19 -0.01 -0.01 0.01 0.00 0.03 -0.02 0.00 6 1 0.11 -0.15 -0.01 0.00 -0.02 0.00 0.00 0.11 0.00 7 1 -0.10 -0.15 -0.01 0.00 -0.11 0.00 0.00 0.01 0.00 8 1 -0.03 -0.19 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 9 6 -0.30 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.19 -0.12 0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 12 1 -0.02 -0.12 0.00 -0.05 0.66 0.00 0.00 0.00 0.00 13 1 0.10 0.05 0.00 0.69 0.25 0.02 0.01 0.00 0.00 14 6 -0.19 -0.12 0.01 0.00 0.00 0.00 -0.05 0.07 0.00 15 1 -0.10 0.05 0.00 0.00 0.00 0.00 0.69 -0.25 -0.02 16 1 0.02 -0.13 0.00 0.00 0.01 0.00 -0.05 -0.66 0.00 37 38 39 A A A Frequencies -- 2744.9641 2748.5796 2755.5955 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8019 IR Inten -- 96.6829 39.1531 98.5870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 4 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 5 1 0.39 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.25 -0.01 6 1 0.01 0.54 0.01 0.01 0.61 0.01 -0.01 -0.44 -0.01 7 1 -0.01 0.54 0.01 0.01 -0.60 -0.01 0.01 -0.44 -0.01 8 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.49 -0.25 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4131 2782.0443 2788.8621 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8636 4.8080 4.8324 IR Inten -- 190.0520 238.8081 115.7575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.54 -0.27 -0.01 -0.03 0.02 0.00 -0.06 0.03 0.00 6 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 7 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 -0.07 0.00 8 1 0.54 0.27 0.01 0.03 0.02 0.00 -0.06 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 13 1 0.07 0.03 0.00 -0.43 -0.19 -0.01 0.42 0.18 0.01 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 -0.01 0.42 -0.18 -0.01 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 560.92646 766.031941326.46506 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00017 Z 0.00000 -0.00017 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) 0.15441 0.11307 0.06530 Rotational constants (GHZ): 3.21743 2.35596 1.36056 Zero-point vibrational energy 325797.6 (Joules/Mol) 77.86750 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.18 279.78 484.79 555.91 590.01 (Kelvin) 604.27 682.32 796.84 829.19 856.02 1018.15 1158.75 1176.57 1204.05 1288.81 1369.18 1372.76 1379.70 1415.43 1480.66 1491.60 1581.37 1674.20 1718.69 1824.28 1891.95 1913.86 1949.04 1982.82 2036.03 2468.22 2515.77 2516.14 2540.67 3923.74 3923.78 3949.39 3954.59 3964.68 3977.37 4002.74 4012.55 Zero-point correction= 0.124090 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091113 Sum of electronic and zero-point Energies= 0.211381 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.178404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 86.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 18.723 Vibration 1 0.593 1.987 8.342 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.014 Vibration 5 0.774 1.448 0.926 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.307 0.726 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.123319D-41 -41.908970 -96.498969 Total V=0 0.147311D+16 15.168236 34.926154 Vib (Bot) 0.109361D-54 -54.961138 -126.552696 Vib (Bot) 1 0.244824D+02 1.388853 3.197953 Vib (Bot) 2 0.102754D+01 0.011797 0.027164 Vib (Bot) 3 0.552139D+00 -0.257952 -0.593956 Vib (Bot) 4 0.465856D+00 -0.331748 -0.763879 Vib (Bot) 5 0.431413D+00 -0.365107 -0.840690 Vib (Bot) 6 0.418088D+00 -0.378732 -0.872064 Vib (Bot) 7 0.354401D+00 -0.450504 -1.037325 Vib (Bot) 8 0.282317D+00 -0.549263 -1.264725 Vib (Bot) 9 0.265384D+00 -0.576125 -1.326577 Vib (Bot) 10 0.252272D+00 -0.598132 -1.377249 Vib (V=0) 0.130638D+03 2.116068 4.872427 Vib (V=0) 1 0.249875D+02 1.397722 3.218375 Vib (V=0) 2 0.164273D+01 0.215566 0.496359 Vib (V=0) 3 0.124489D+01 0.095130 0.219045 Vib (V=0) 4 0.118339D+01 0.073128 0.168383 Vib (V=0) 5 0.116039D+01 0.064605 0.148757 Vib (V=0) 6 0.115176D+01 0.061364 0.141295 Vib (V=0) 7 0.111286D+01 0.046441 0.106935 Vib (V=0) 8 0.107420D+01 0.031084 0.071574 Vib (V=0) 9 0.106606D+01 0.027783 0.063974 Vib (V=0) 10 0.106004D+01 0.025321 0.058303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270253D+06 5.431771 12.507114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062151 0.000059041 -0.000002937 2 6 -0.000147544 -0.000038735 0.000006834 3 6 -0.000113858 0.000017818 0.000002180 4 6 0.000048334 -0.000047287 -0.000001929 5 1 0.000001031 -0.000004687 0.000017788 6 1 0.000025066 -0.000007837 -0.000006915 7 1 0.000027992 0.000013143 0.000012532 8 1 0.000001785 0.000007215 -0.000021158 9 6 0.000045639 -0.000082654 0.000004797 10 6 -0.000002568 0.000043406 0.000003368 11 6 -0.000020607 0.000027451 0.000009563 12 1 0.000001271 -0.000020596 -0.000008119 13 1 0.000007351 0.000004195 -0.000008301 14 6 0.000044514 0.000013836 -0.000022439 15 1 0.000017479 -0.000006609 0.000016914 16 1 0.000001965 0.000022299 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147544 RMS 0.000037580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072708 RMS 0.000020126 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00004 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02311 0.02338 0.02894 Eigenvalues --- 0.03046 0.04437 0.04448 0.08569 0.08591 Eigenvalues --- 0.10410 0.10596 0.10774 0.10934 0.11208 Eigenvalues --- 0.11222 0.14610 0.14736 0.15347 0.16550 Eigenvalues --- 0.18508 0.26235 0.26377 0.26903 0.26948 Eigenvalues --- 0.27527 0.27965 0.28032 0.28090 0.37885 Eigenvalues --- 0.38730 0.39901 0.42607 0.66316 0.71770 Eigenvalues --- 0.75025 0.76611 Angle between quadratic step and forces= 87.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01696797 RMS(Int)= 0.00006641 Iteration 2 RMS(Cart)= 0.00011443 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00007 0.00000 -0.00016 -0.00015 2.54500 R2 2.75555 0.00002 0.00000 0.00002 0.00004 2.75559 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.05985 -0.00001 0.00000 0.00001 0.00001 2.05986 R5 2.78424 0.00005 0.00000 0.00012 0.00011 2.78435 R6 2.54512 -0.00005 0.00000 -0.00013 -0.00012 2.54500 R7 2.05987 -0.00001 0.00000 -0.00001 -0.00001 2.05986 R8 2.78426 0.00003 0.00000 0.00010 0.00009 2.78435 R9 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R10 2.81069 0.00006 0.00000 0.00019 0.00018 2.81087 R11 2.53903 -0.00002 0.00000 -0.00001 -0.00001 2.53902 R12 2.53891 0.00007 0.00000 0.00011 0.00011 2.53902 R13 2.03989 0.00002 0.00000 0.00007 0.00007 2.03996 R14 2.04077 0.00001 0.00000 0.00005 0.00005 2.04082 R15 2.04075 0.00002 0.00000 0.00007 0.00007 2.04082 R16 2.03989 0.00002 0.00000 0.00006 0.00006 2.03996 A1 2.10622 0.00001 0.00000 0.00001 -0.00001 2.10622 A2 2.12937 0.00000 0.00000 0.00005 0.00006 2.12943 A3 2.04759 -0.00001 0.00000 -0.00006 -0.00005 2.04754 A4 2.12038 0.00002 0.00000 0.00012 0.00013 2.12051 A5 2.13192 0.00002 0.00000 0.00028 0.00024 2.13216 A6 2.03089 -0.00003 0.00000 -0.00039 -0.00037 2.03051 A7 2.12035 0.00002 0.00000 0.00014 0.00016 2.12051 A8 2.13194 0.00001 0.00000 0.00026 0.00022 2.13216 A9 2.03089 -0.00003 0.00000 -0.00039 -0.00037 2.03051 A10 2.10622 0.00001 0.00000 0.00001 0.00000 2.10622 A11 2.04761 -0.00001 0.00000 -0.00007 -0.00006 2.04754 A12 2.12936 0.00000 0.00000 0.00006 0.00007 2.12942 A13 2.04459 -0.00002 0.00000 0.00017 0.00011 2.04471 A14 2.09627 0.00001 0.00000 -0.00016 -0.00013 2.09614 A15 2.14231 0.00000 0.00000 -0.00001 0.00002 2.14234 A16 2.04464 -0.00003 0.00000 0.00013 0.00007 2.04471 A17 2.09621 0.00003 0.00000 -0.00010 -0.00007 2.09614 A18 2.14233 0.00000 0.00000 -0.00002 0.00001 2.14233 A19 2.15339 0.00000 0.00000 0.00004 0.00004 2.15342 A20 2.15867 0.00000 0.00000 0.00000 -0.00001 2.15867 A21 1.97113 0.00000 0.00000 -0.00003 -0.00003 1.97110 A22 2.15868 0.00000 0.00000 -0.00001 -0.00001 2.15867 A23 2.15340 0.00000 0.00000 0.00002 0.00002 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 3.14116 0.00000 0.00000 0.00011 0.00011 3.14127 D2 0.00264 0.00000 0.00000 -0.00149 -0.00149 0.00114 D3 0.00022 -0.00001 0.00000 -0.00038 -0.00038 -0.00016 D4 -3.13830 0.00000 0.00000 -0.00198 -0.00198 -3.14028 D5 0.01281 0.00001 0.00000 -0.00616 -0.00616 0.00665 D6 -3.12922 0.00001 0.00000 -0.00588 -0.00588 -3.13510 D7 -3.12941 0.00001 0.00000 -0.00569 -0.00569 -3.13510 D8 0.01174 0.00001 0.00000 -0.00541 -0.00541 0.00634 D9 -0.03196 0.00000 0.00000 0.01628 0.01629 -0.01567 D10 3.10587 0.00000 0.00000 0.01822 0.01823 3.12410 D11 3.11256 0.00000 0.00000 0.01476 0.01476 3.12732 D12 -0.03280 0.00000 0.00000 0.01670 0.01670 -0.01610 D13 -3.14153 -0.00001 0.00000 -0.00038 -0.00038 3.14127 D14 0.00051 -0.00001 0.00000 -0.00067 -0.00067 -0.00016 D15 0.00321 -0.00001 0.00000 -0.00207 -0.00207 0.00115 D16 -3.13792 -0.00001 0.00000 -0.00236 -0.00236 -3.14028 D17 -0.03251 0.00000 0.00000 0.01684 0.01684 -0.01567 D18 3.10486 0.00001 0.00000 0.01923 0.01923 3.12410 D19 3.11208 0.00000 0.00000 0.01524 0.01524 3.12732 D20 -0.03372 0.00001 0.00000 0.01763 0.01763 -0.01610 D21 0.04522 0.00000 0.00000 -0.02310 -0.02310 0.02212 D22 -3.09250 0.00000 0.00000 -0.02510 -0.02509 -3.11759 D23 -3.09204 0.00000 0.00000 -0.02556 -0.02556 -3.11759 D24 0.05343 0.00000 0.00000 -0.02755 -0.02755 0.02587 D25 0.00441 0.00000 0.00000 -0.00234 -0.00234 0.00207 D26 -3.13565 -0.00001 0.00000 -0.00327 -0.00327 -3.13892 D27 3.14154 0.00001 0.00000 0.00019 0.00019 -3.14145 D28 0.00149 0.00000 0.00000 -0.00074 -0.00074 0.00075 D29 -3.13541 -0.00002 0.00000 -0.00350 -0.00350 -3.13892 D30 0.00463 0.00000 0.00000 -0.00256 -0.00256 0.00207 D31 0.00220 -0.00001 0.00000 -0.00145 -0.00145 0.00075 D32 -3.14095 0.00000 0.00000 -0.00050 -0.00050 -3.14145 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:14:29 2017.