Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5512. 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 23-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3 \xylylene_PM6_2.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 -3.98309 -0.65312 -0.36681 C -3.19188 -1.10973 0.6229 C -1.91309 -0.46347 0.96656 C -1.52432 0.73484 0.17601 C -2.44562 1.16484 -0.89038 C -3.59816 0.51693 -1.14711 H -1.41762 -1.82101 2.54138 H -4.92718 -1.13244 -0.61853 H -3.46693 -1.98215 1.215 C -1.15009 -0.95614 1.95624 C -0.38904 1.41532 0.40467 H -2.14514 2.0413 -1.46414 H -4.27725 0.8373 -1.93482 H 0.56265 1.15921 -0.0523 H -0.32659 2.26869 1.06091 H -0.19988 -0.51937 2.2493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4581 estimate D2E/DX2 ! ! R3 R(1,8) 1.0883 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.0897 estimate D2E/DX2 ! ! R6 R(3,4) 1.4873 estimate D2E/DX2 ! ! R7 R(3,10) 1.3433 estimate D2E/DX2 ! ! R8 R(4,5) 1.4734 estimate D2E/DX2 ! ! R9 R(4,11) 1.3432 estimate D2E/DX2 ! ! R10 R(5,6) 1.3469 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.0779 estimate D2E/DX2 ! ! R14 R(10,16) 1.0861 estimate D2E/DX2 ! ! R15 R(11,14) 1.0863 estimate D2E/DX2 ! ! R16 R(11,15) 1.0783 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6771 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0222 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3006 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1765 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4957 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3278 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1469 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.2614 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.5917 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1549 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.5899 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.2551 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1839 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3183 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.4978 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6586 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3129 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0285 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.5898 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.2486 estimate D2E/DX2 ! ! A21 A(7,10,16) 113.1614 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.3263 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.6055 estimate D2E/DX2 ! ! A24 A(14,11,15) 113.068 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0409 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9363 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9998 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.023 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.164 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.881 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7972 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.1578 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3942 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.6062 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5841 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.4155 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.5369 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.3705 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.4635 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.6291 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.2155 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.954 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.784 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -0.0464 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.3652 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.7154 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.5444 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.375 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 87.29 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -92.5452 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -92.8054 estimate D2E/DX2 ! ! D28 D(5,4,11,15) 87.3594 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0109 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.942 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.9261 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.0268 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 -3.983090 -0.653123 -0.366812 2 6 0 -3.191876 -1.109731 0.622903 3 6 0 -1.913092 -0.463469 0.966557 4 6 0 -1.524324 0.734837 0.176012 5 6 0 -2.445622 1.164839 -0.890385 6 6 0 -3.598159 0.516932 -1.147107 7 1 0 -1.417620 -1.821012 2.541378 8 1 0 -4.927180 -1.132444 -0.618527 9 1 0 -3.466930 -1.982154 1.215000 10 6 0 -1.150095 -0.956137 1.956240 11 6 0 -0.389043 1.415319 0.404666 12 1 0 -2.145141 2.041300 -1.464144 13 1 0 -4.277252 0.837302 -1.934819 14 1 0 0.562654 1.159212 -0.052295 15 1 0 -0.326587 2.268691 1.060913 16 1 0 -0.199880 -0.519371 2.249301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346866 0.000000 3 C 2.469561 1.473445 0.000000 4 C 2.875173 2.526435 1.487293 0.000000 5 C 2.437811 2.832068 2.526501 1.473395 0.000000 6 C 1.458102 2.438040 2.875450 2.469599 1.346860 7 H 4.050083 2.708219 2.137400 3.484064 4.663592 8 H 1.088308 2.133763 3.470553 3.962001 3.392572 9 H 2.129525 1.089658 2.186902 3.497893 3.921643 10 C 3.676173 2.443409 1.343265 2.483677 3.778915 11 C 4.217914 3.778807 2.483605 1.343206 2.443238 12 H 3.441236 3.921788 3.498002 2.186863 1.089803 13 H 2.183241 3.392775 3.962226 3.470550 2.133774 14 H 4.903801 4.438524 3.130571 2.141891 3.122843 15 H 4.893404 4.451457 3.160791 2.137833 3.084859 16 H 4.601588 3.456260 2.140947 2.761470 4.211596 6 7 8 9 10 6 C 0.000000 7 H 4.881153 0.000000 8 H 2.183148 4.772435 0.000000 9 H 3.441251 2.446409 2.493222 0.000000 10 C 4.218260 1.077944 4.574590 2.640051 0.000000 11 C 3.676074 4.012150 5.304027 4.655411 2.934346 12 H 2.129664 5.611679 4.304353 5.011299 4.655510 13 H 1.088252 5.939736 2.456609 4.304337 5.304326 14 H 4.350115 4.419317 5.975833 5.264197 3.382666 15 H 4.318239 4.484171 5.962691 5.287265 3.446634 16 H 4.915059 1.806230 5.563061 3.726006 1.086074 11 12 13 14 15 11 C 0.000000 12 H 2.639732 0.000000 13 H 4.574435 2.493399 0.000000 14 H 1.086339 3.178608 5.203096 0.000000 15 H 1.078334 3.120057 5.160526 1.805804 0.000000 16 H 2.679829 4.912306 5.997698 2.948974 3.033415 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 1.865494 0.687753 0.002963 2 6 0 0.722640 1.400442 0.005618 3 6 0 -0.603082 0.757426 -0.000074 4 6 0 -0.636107 -0.729500 0.000112 5 6 0 0.659613 -1.430900 -0.006314 6 6 0 1.833155 -0.769970 -0.004887 7 1 0 -1.713327 2.583852 -0.001972 8 1 0 2.843409 1.165328 0.007178 9 1 0 0.731240 2.490044 0.012503 10 6 0 -1.718467 1.505924 -0.005140 11 6 0 -1.783583 -1.427671 0.007651 12 1 0 0.619489 -2.519954 -0.010951 13 1 0 2.788770 -1.290622 -0.008711 14 1 0 -2.321730 -1.701215 -0.895512 15 1 0 -2.266805 -1.771981 0.908068 16 1 0 -2.719024 1.083527 -0.010178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2156253 2.3402998 1.3665328 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 186.4976449165 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) = 0.167909919860 A.U. after 20 cycles NFock= 19 Conv=0.60D-08 -V/T= 1.0068 ********************************************************************** 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 -- -1.08884 -1.00760 -0.98392 -0.89933 -0.82918 Alpha occ. eigenvalues -- -0.76030 -0.71724 -0.62539 -0.58988 -0.58495 Alpha occ. eigenvalues -- -0.53681 -0.52741 -0.51677 -0.49459 -0.46755 Alpha occ. eigenvalues -- -0.45644 -0.43189 -0.39733 -0.35730 -0.28254 Alpha virt. eigenvalues -- -0.04901 0.02160 0.03657 0.09008 0.14177 Alpha virt. eigenvalues -- 0.14960 0.15433 0.16992 0.19048 0.19743 Alpha virt. eigenvalues -- 0.20053 0.21319 0.21703 0.21930 0.22129 Alpha virt. eigenvalues -- 0.22590 0.22780 0.23018 0.23630 0.25685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166365 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142176 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.012132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.770328 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221003 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.098752 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850217 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851094 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.295747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.597725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836089 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854903 0.000000 0.000000 0.000000 14 H 0.000000 0.809441 0.000000 0.000000 15 H 0.000000 0.000000 0.809603 0.000000 16 H 0.000000 0.000000 0.000000 0.834699 Mulliken charges: 1 1 C -0.166365 2 C -0.142176 3 C -0.012132 4 C 0.229672 5 C -0.221003 6 C -0.098752 7 H 0.150273 8 H 0.149783 9 H 0.148906 10 C -0.295747 11 C -0.597725 12 H 0.163911 13 H 0.145097 14 H 0.190559 15 H 0.190397 16 H 0.165301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016581 2 C 0.006730 3 C -0.012132 4 C 0.229672 5 C -0.057092 6 C 0.046345 10 C 0.019827 11 C -0.216769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7330 Y= 0.8471 Z= -0.0591 Tot= 1.1218 N-N= 1.864976449165D+02 E-N=-3.228230564244D+02 KE=-2.472588986384D+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 -0.001353072 0.004424989 -0.002801860 2 6 0.002837048 0.001467079 0.003243543 3 6 0.005536411 -0.009963987 -0.026248994 4 6 -0.043833299 -0.023207328 -0.010580574 5 6 -0.003462886 0.015454468 0.024334801 6 6 -0.005434660 -0.006603424 0.002089453 7 1 -0.001373019 0.000251606 0.001880161 8 1 -0.000061626 -0.000272259 -0.000110698 9 1 0.000429995 -0.001028767 -0.000612245 10 6 0.006216238 0.002006446 0.004444747 11 6 0.042273154 0.017945830 0.007148116 12 1 0.001290961 -0.000133880 0.000121140 13 1 0.001098862 -0.001536731 -0.002454072 14 1 0.002045304 -0.014915204 0.023792675 15 1 -0.005145926 0.016413212 -0.022731929 16 1 -0.001063484 -0.000302050 -0.001514266 ------------------------------------------------------------------- Cartesian Forces: Max 0.043833299 RMS 0.013079306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044356576 RMS 0.008045887 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 --- 0.01035 0.01454 0.01592 0.01770 0.01851 Eigenvalues --- 0.01996 0.02075 0.02181 0.02432 0.02839 Eigenvalues --- 0.02839 0.02840 0.02840 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32877 0.34042 0.34835 0.34852 Eigenvalues --- 0.35009 0.35015 0.35063 0.35239 0.35270 Eigenvalues --- 0.36196 0.36244 0.36633 0.53103 0.54814 Eigenvalues --- 0.56480 0.56493 RFO step: Lambda=-3.89791804D-02 EMin= 1.03530899D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05732628 RMS(Int)= 0.03724432 Iteration 2 RMS(Cart)= 0.04418078 RMS(Int)= 0.00314402 Iteration 3 RMS(Cart)= 0.00328662 RMS(Int)= 0.00007297 Iteration 4 RMS(Cart)= 0.00001395 RMS(Int)= 0.00007179 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 0.00178 0.00000 0.00322 0.00322 2.54843 R2 2.75541 -0.00376 0.00000 -0.00848 -0.00849 2.74692 R3 2.05660 0.00020 0.00000 0.00051 0.00051 2.05712 R4 2.78441 -0.00254 0.00000 -0.00681 -0.00679 2.77761 R5 2.05916 0.00038 0.00000 0.00099 0.00099 2.06014 R6 2.81058 -0.00795 0.00000 -0.02184 -0.02183 2.78875 R7 2.53840 0.00497 0.00000 0.00824 0.00824 2.54664 R8 2.78431 -0.00885 0.00000 -0.02288 -0.02288 2.76143 R9 2.53829 0.04436 0.00000 0.07345 0.07345 2.61174 R10 2.54520 0.00646 0.00000 0.01108 0.01106 2.55625 R11 2.05943 0.00018 0.00000 0.00048 0.00048 2.05991 R12 2.05650 0.00064 0.00000 0.00164 0.00164 2.05814 R13 2.03702 0.00116 0.00000 0.00289 0.00289 2.03991 R14 2.05238 -0.00146 0.00000 -0.00373 -0.00373 2.04865 R15 2.05288 -0.00470 0.00000 -0.01201 -0.01201 2.04087 R16 2.03776 -0.00114 0.00000 -0.00285 -0.00285 2.03491 A1 2.10621 -0.00173 0.00000 -0.00487 -0.00490 2.10131 A2 2.12969 0.00077 0.00000 0.00195 0.00195 2.13164 A3 2.04728 0.00096 0.00000 0.00292 0.00292 2.05020 A4 2.13238 -0.00141 0.00000 -0.00518 -0.00521 2.12717 A5 2.12050 0.00065 0.00000 0.00230 0.00225 2.12275 A6 2.03030 0.00076 0.00000 0.00289 0.00284 2.03315 A7 2.04460 0.00305 0.00000 0.00924 0.00918 2.05378 A8 2.09896 0.00336 0.00000 0.01229 0.01219 2.11114 A9 2.13963 -0.00641 0.00000 -0.02152 -0.02161 2.11802 A10 2.04474 0.00066 0.00000 0.00096 0.00096 2.04570 A11 2.13960 -0.00343 0.00000 -0.01120 -0.01121 2.12839 A12 2.09885 0.00277 0.00000 0.01024 0.01024 2.10909 A13 2.13251 -0.00029 0.00000 -0.00084 -0.00106 2.13145 A14 2.03014 -0.00102 0.00000 -0.00542 -0.00560 2.02454 A15 2.12054 0.00131 0.00000 0.00631 0.00612 2.12666 A16 2.10589 -0.00028 0.00000 0.00073 0.00066 2.10655 A17 2.04750 0.00023 0.00000 0.00008 0.00008 2.04757 A18 2.12980 0.00005 0.00000 -0.00080 -0.00081 2.12899 A19 2.15705 0.00045 0.00000 0.00226 0.00222 2.15927 A20 2.15109 -0.00122 0.00000 -0.00613 -0.00617 2.14493 A21 1.97504 0.00076 0.00000 0.00384 0.00380 1.97884 A22 2.15245 0.00072 0.00000 0.00364 0.00364 2.15609 A23 2.15732 0.00053 0.00000 0.00266 0.00266 2.15998 A24 1.97341 -0.00125 0.00000 -0.00630 -0.00630 1.96711 D1 -0.00071 -0.00059 0.00000 -0.00917 -0.00916 -0.00987 D2 3.14048 0.00048 0.00000 0.00806 0.00803 -3.13467 D3 3.14159 -0.00119 0.00000 -0.01821 -0.01818 3.12341 D4 -0.00040 -0.00012 0.00000 -0.00098 -0.00099 -0.00139 D5 -0.00286 -0.00069 0.00000 -0.01158 -0.01154 -0.01440 D6 3.13952 -0.00146 0.00000 -0.02430 -0.02430 3.11522 D7 3.13805 -0.00011 0.00000 -0.00296 -0.00293 3.13512 D8 -0.00275 -0.00089 0.00000 -0.01568 -0.01569 -0.01844 D9 0.00688 0.00073 0.00000 0.01065 0.01075 0.01763 D10 -3.13472 -0.00056 0.00000 -0.01252 -0.01274 3.13573 D11 -3.13433 -0.00028 0.00000 -0.00575 -0.00561 -3.13994 D12 0.00725 -0.00158 0.00000 -0.02891 -0.02910 -0.02184 D13 -0.00937 0.00030 0.00000 0.00684 0.00684 -0.00253 D14 3.13061 0.00013 0.00000 0.00461 0.00463 3.13523 D15 3.13223 0.00162 0.00000 0.03059 0.03042 -3.12053 D16 -0.01098 0.00146 0.00000 0.02835 0.02822 0.01724 D17 -0.00376 -0.00104 0.00000 -0.01333 -0.01338 -0.01714 D18 3.14079 0.00011 0.00000 0.00372 0.00366 -3.13873 D19 3.13782 -0.00241 0.00000 -0.03779 -0.03774 3.10008 D20 -0.00081 -0.00126 0.00000 -0.02075 -0.02070 -0.02151 D21 0.00637 -0.00158 0.00000 -0.02754 -0.02755 -0.02117 D22 -3.13663 0.00050 0.00000 0.00869 0.00859 -3.12804 D23 -3.13364 -0.00141 0.00000 -0.02534 -0.02534 3.12420 D24 0.00654 0.00067 0.00000 0.01089 0.01079 0.01734 D25 1.52350 -0.02371 0.00000 -0.35196 -0.35197 1.17153 D26 -1.61522 -0.02407 0.00000 -0.35742 -0.35743 -1.97265 D27 -1.61976 -0.02388 0.00000 -0.35428 -0.35427 -1.97403 D28 1.52471 -0.02425 0.00000 -0.35973 -0.35973 1.16498 D29 -0.00019 0.00180 0.00000 0.03029 0.03035 0.03016 D30 3.14058 0.00261 0.00000 0.04363 0.04371 -3.09890 D31 -3.14030 -0.00039 0.00000 -0.00778 -0.00788 3.13500 D32 0.00047 0.00042 0.00000 0.00556 0.00548 0.00595 Item Value Threshold Converged? Maximum Force 0.044357 0.000450 NO RMS Force 0.008046 0.000300 NO Maximum Displacement 0.517082 0.001800 NO RMS Displacement 0.097784 0.001200 NO Predicted change in Energy=-2.973331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.997619 -0.656601 -0.370261 2 6 0 -3.196237 -1.122856 0.609043 3 6 0 -1.918955 -0.475650 0.940906 4 6 0 -1.542408 0.729485 0.176921 5 6 0 -2.471667 1.183655 -0.855340 6 6 0 -3.620832 0.524613 -1.129037 7 1 0 -1.391095 -1.808634 2.534920 8 1 0 -4.936395 -1.142305 -0.630635 9 1 0 -3.456036 -2.010465 1.186232 10 6 0 -1.135538 -0.953381 1.927882 11 6 0 -0.365501 1.411829 0.420693 12 1 0 -2.167916 2.067577 -1.416267 13 1 0 -4.292675 0.842652 -1.925066 14 1 0 0.613791 1.002433 0.221332 15 1 0 -0.324656 2.408215 0.827019 16 1 0 -0.189496 -0.499577 2.200538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348571 0.000000 3 C 2.464294 1.469849 0.000000 4 C 2.872056 2.520525 1.475741 0.000000 5 C 2.439339 2.826555 2.507047 1.461285 0.000000 6 C 1.453608 2.432151 2.860346 2.463199 1.352711 7 H 4.069548 2.727239 2.143913 3.467723 4.649225 8 H 1.088579 2.136663 3.466860 3.959153 3.396390 9 H 2.132822 1.090180 2.185969 3.491133 3.916555 10 C 3.682532 2.452455 1.347624 2.462407 3.754795 11 C 4.253974 3.804362 2.499283 1.382073 2.473107 12 H 3.444283 3.916399 3.476528 2.172555 1.090056 13 H 2.179963 3.389264 3.947944 3.463398 2.139314 14 H 4.936343 4.379896 3.019490 2.173860 3.272937 15 H 4.931251 4.556529 3.297186 2.173403 2.989906 16 H 4.597332 3.458586 2.139690 2.726901 4.168928 6 7 8 9 10 6 C 0.000000 7 H 4.882658 0.000000 8 H 2.181221 4.799363 0.000000 9 H 3.437186 2.474606 2.499234 0.000000 10 C 4.207839 1.079473 4.585653 2.655594 0.000000 11 C 3.712950 3.986625 5.340596 4.674350 2.908401 12 H 2.138739 5.589306 4.311036 5.006264 4.623346 13 H 1.089120 5.944742 2.455603 4.303536 5.295135 14 H 4.470330 4.156243 6.010850 5.154811 3.130124 15 H 4.270702 4.672904 5.999924 5.427643 3.629016 16 H 4.889694 1.808115 5.564323 3.739235 1.084101 11 12 13 14 15 11 C 0.000000 12 H 2.655772 0.000000 13 H 4.609690 2.504778 0.000000 14 H 1.079984 3.399141 5.357795 0.000000 15 H 1.076825 2.923350 5.076429 1.795484 0.000000 16 H 2.617690 4.856511 5.971454 2.611237 3.218707 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 1.892214 0.644067 -0.000494 2 6 0 0.765074 1.384416 0.008586 3 6 0 -0.568986 0.767493 -0.003574 4 6 0 -0.642524 -0.706415 -0.003292 5 6 0 0.622108 -1.438519 0.005815 6 6 0 1.818583 -0.807640 -0.010534 7 1 0 -1.673959 2.603930 0.050265 8 1 0 2.882207 1.096677 -0.008312 9 1 0 0.796909 2.474131 0.009778 10 6 0 -1.683336 1.525156 0.012579 11 6 0 -1.850236 -1.378388 -0.006768 12 1 0 0.544899 -2.525757 -0.007415 13 1 0 2.759254 -1.355598 -0.043135 14 1 0 -2.539200 -1.362953 -0.838305 15 1 0 -2.205403 -1.975021 0.816298 16 1 0 -2.682091 1.103573 0.006913 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2538180 2.3176862 1.3637032 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 186.4480883903 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.004984 -0.001938 0.012419 Ang= -1.55 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) = 0.135192984778 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350314 0.000552106 0.000260240 2 6 0.000515106 -0.000770356 0.000558341 3 6 0.010366322 -0.010994770 -0.010763484 4 6 0.010496469 0.008091405 0.001919137 5 6 -0.007714671 0.011554265 0.012561419 6 6 0.001362667 0.000941902 -0.000097484 7 1 -0.000328119 0.000543775 -0.000060918 8 1 -0.000089240 0.000008027 0.000369163 9 1 0.000254988 -0.000152647 -0.000408984 10 6 0.000332658 0.001267549 0.001825705 11 6 -0.008975561 -0.008177453 -0.003631595 12 1 -0.000599775 0.000162280 -0.000349530 13 1 0.001114265 -0.000430067 -0.000855746 14 1 -0.002383150 -0.009122287 0.020298816 15 1 -0.002971858 0.007558795 -0.021208277 16 1 -0.001029787 -0.001032523 -0.000416804 ------------------------------------------------------------------- Cartesian Forces: Max 0.021208277 RMS 0.006562035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019169171 RMS 0.005025014 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.27D-02 DEPred=-2.97D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-01 DXNew= 5.0454D-01 2.1749D+00 Trust test= 1.10D+00 RLast= 7.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01366 0.01467 0.01596 0.01770 Eigenvalues --- 0.01853 0.02026 0.02076 0.02184 0.02446 Eigenvalues --- 0.02840 0.02840 0.02857 0.15989 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16152 0.21999 0.22424 0.24523 0.24997 Eigenvalues --- 0.25339 0.33020 0.34026 0.34835 0.34853 Eigenvalues --- 0.35009 0.35013 0.35020 0.35191 0.35269 Eigenvalues --- 0.36190 0.36249 0.36750 0.53107 0.54823 Eigenvalues --- 0.56465 0.77906 RFO step: Lambda=-2.35631081D-02 EMin= 1.02985236D-02 Quartic linear search produced a step of 1.47677. Iteration 1 RMS(Cart)= 0.05772559 RMS(Int)= 0.12365890 Iteration 2 RMS(Cart)= 0.05639959 RMS(Int)= 0.07671460 Iteration 3 RMS(Cart)= 0.05657131 RMS(Int)= 0.02986985 Iteration 4 RMS(Cart)= 0.03551615 RMS(Int)= 0.00204437 Iteration 5 RMS(Cart)= 0.00212487 RMS(Int)= 0.00013685 Iteration 6 RMS(Cart)= 0.00000594 RMS(Int)= 0.00013674 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54843 0.00091 0.00476 0.00014 0.00490 2.55333 R2 2.74692 0.00109 -0.01254 0.01399 0.00140 2.74832 R3 2.05712 -0.00001 0.00076 -0.00060 0.00016 2.05727 R4 2.77761 -0.00044 -0.01003 0.00489 -0.00510 2.77251 R5 2.06014 -0.00015 0.00146 -0.00182 -0.00037 2.05978 R6 2.78875 0.00062 -0.03224 0.02566 -0.00654 2.78221 R7 2.54664 0.00012 0.01217 -0.00771 0.00446 2.55110 R8 2.76143 -0.00131 -0.03379 0.01593 -0.01787 2.74356 R9 2.61174 -0.01781 0.10847 -0.13289 -0.02442 2.58732 R10 2.55625 -0.00197 0.01633 -0.01791 -0.00162 2.55463 R11 2.05991 0.00014 0.00070 0.00030 0.00100 2.06091 R12 2.05814 -0.00019 0.00242 -0.00267 -0.00024 2.05790 R13 2.03991 -0.00039 0.00427 -0.00493 -0.00066 2.03925 R14 2.04865 -0.00144 -0.00551 -0.00387 -0.00938 2.03927 R15 2.04087 -0.00245 -0.01774 -0.00091 -0.01864 2.02223 R16 2.03491 -0.00112 -0.00421 -0.00295 -0.00716 2.02775 A1 2.10131 0.00063 -0.00723 0.01084 0.00350 2.10481 A2 2.13164 -0.00057 0.00288 -0.00759 -0.00469 2.12695 A3 2.05020 -0.00006 0.00432 -0.00317 0.00117 2.05138 A4 2.12717 -0.00046 -0.00769 0.00284 -0.00491 2.12226 A5 2.12275 0.00022 0.00333 -0.00101 0.00226 2.12501 A6 2.03315 0.00024 0.00420 -0.00151 0.00263 2.03578 A7 2.05378 -0.00166 0.01356 -0.02097 -0.00757 2.04621 A8 2.11114 -0.00014 0.01800 -0.01405 0.00371 2.11485 A9 2.11802 0.00178 -0.03192 0.03524 0.00310 2.12112 A10 2.04570 0.00258 0.00142 0.01776 0.01915 2.06485 A11 2.12839 -0.00061 -0.01655 0.00731 -0.00924 2.11915 A12 2.10909 -0.00197 0.01512 -0.02503 -0.00991 2.09918 A13 2.13145 -0.00117 -0.00157 -0.00930 -0.01142 2.12002 A14 2.02454 0.00128 -0.00827 0.01904 0.01038 2.03491 A15 2.12666 -0.00013 0.00904 -0.00911 -0.00049 2.12617 A16 2.10655 0.00007 0.00098 -0.00065 0.00014 2.10669 A17 2.04757 0.00052 0.00012 0.00594 0.00606 2.05364 A18 2.12899 -0.00059 -0.00119 -0.00522 -0.00640 2.12259 A19 2.15927 -0.00055 0.00328 -0.00831 -0.00509 2.15418 A20 2.14493 0.00057 -0.00911 0.01302 0.00385 2.14878 A21 1.97884 -0.00002 0.00561 -0.00433 0.00122 1.98006 A22 2.15609 -0.00105 0.00538 -0.01542 -0.01006 2.14603 A23 2.15998 -0.00182 0.00393 -0.02281 -0.01889 2.14109 A24 1.96711 0.00287 -0.00930 0.03822 0.02890 1.99601 D1 -0.00987 -0.00006 -0.01353 0.01317 -0.00029 -0.01016 D2 -3.13467 0.00007 0.01186 -0.01055 0.00140 -3.13327 D3 3.12341 -0.00016 -0.02685 0.02398 -0.00289 3.12052 D4 -0.00139 -0.00004 -0.00146 0.00025 -0.00120 -0.00259 D5 -0.01440 -0.00032 -0.01704 0.00532 -0.01177 -0.02617 D6 3.11522 -0.00063 -0.03588 0.01169 -0.02436 3.09085 D7 3.13512 -0.00022 -0.00433 -0.00497 -0.00925 3.12587 D8 -0.01844 -0.00053 -0.02317 0.00140 -0.02184 -0.04028 D9 0.01763 -0.00004 0.01588 -0.02252 -0.00634 0.01129 D10 3.13573 -0.00058 -0.01881 -0.01150 -0.03045 3.10527 D11 -3.13994 -0.00016 -0.00828 0.00006 -0.00795 3.13530 D12 -0.02184 -0.00070 -0.04297 0.01108 -0.03206 -0.05390 D13 -0.00253 0.00042 0.01010 0.01335 0.02357 0.02104 D14 3.13523 0.00057 0.00683 0.02527 0.03224 -3.11571 D15 -3.12053 0.00100 0.04493 0.00298 0.04777 -3.07276 D16 0.01724 0.00114 0.04167 0.01491 0.05644 0.07367 D17 -0.01714 -0.00006 -0.01976 0.01882 -0.00096 -0.01810 D18 -3.13873 -0.00003 0.00541 -0.00562 -0.00023 -3.13896 D19 3.10008 -0.00068 -0.05573 0.02946 -0.02625 3.07383 D20 -0.02151 -0.00065 -0.03056 0.00502 -0.02553 -0.04703 D21 -0.02117 -0.00080 -0.04068 0.00442 -0.03632 -0.05750 D22 -3.12804 0.00001 0.01268 -0.01555 -0.00306 -3.13110 D23 3.12420 -0.00094 -0.03743 -0.00744 -0.04489 3.07931 D24 0.01734 -0.00014 0.01594 -0.02741 -0.01163 0.00571 D25 1.17153 -0.01893 -0.51978 -0.20205 -0.72176 0.44977 D26 -1.97265 -0.01917 -0.52784 -0.20314 -0.73090 -2.70354 D27 -1.97403 -0.01877 -0.52318 -0.18960 -0.71286 -2.68689 D28 1.16498 -0.01901 -0.53123 -0.19069 -0.72200 0.44298 D29 0.03016 0.00073 0.04482 -0.01447 0.03023 0.06039 D30 -3.09890 0.00104 0.06455 -0.02121 0.04324 -3.05566 D31 3.13500 -0.00010 -0.01164 0.00722 -0.00458 3.13043 D32 0.00595 0.00022 0.00810 0.00047 0.00843 0.01438 Item Value Threshold Converged? Maximum Force 0.019169 0.000450 NO RMS Force 0.005025 0.000300 NO Maximum Displacement 1.150347 0.001800 NO RMS Displacement 0.194278 0.001200 NO Predicted change in Energy=-4.124464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.987734 -0.652637 -0.371682 2 6 0 -3.170395 -1.146381 0.584256 3 6 0 -1.901003 -0.493241 0.922762 4 6 0 -1.557863 0.734938 0.186933 5 6 0 -2.500217 1.232887 -0.798878 6 6 0 -3.635711 0.560557 -1.092354 7 1 0 -1.362008 -1.831775 2.506976 8 1 0 -4.921288 -1.144346 -0.639798 9 1 0 -3.411862 -2.058129 1.130590 10 6 0 -1.110638 -0.970211 1.907788 11 6 0 -0.380921 1.397018 0.412829 12 1 0 -2.213430 2.138546 -1.334518 13 1 0 -4.304886 0.889349 -1.886082 14 1 0 0.496794 0.912853 0.787467 15 1 0 -0.259332 2.445242 0.218282 16 1 0 -0.172741 -0.513681 2.184311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351164 0.000000 3 C 2.460780 1.467151 0.000000 4 C 2.853365 2.509479 1.472282 0.000000 5 C 2.439346 2.832511 2.510502 1.451829 0.000000 6 C 1.454349 2.437453 2.860139 2.446310 1.351852 7 H 4.070807 2.727064 2.142877 3.465397 4.649338 8 H 1.088662 2.136338 3.462319 3.940535 3.396782 9 H 2.136318 1.089987 2.185122 3.482674 3.922337 10 C 3.684361 2.454663 1.349983 2.463511 3.756410 11 C 4.222043 3.778814 2.478661 1.369150 2.446751 12 H 3.444693 3.922782 3.481268 2.171335 1.090584 13 H 2.184425 3.396150 3.947127 3.444904 2.134680 14 H 4.889312 4.210702 2.782955 2.148001 3.406021 15 H 4.883226 4.637670 3.438904 2.147628 2.743353 16 H 4.594190 3.456358 2.139816 2.732605 4.167380 6 7 8 9 10 6 C 0.000000 7 H 4.883457 0.000000 8 H 2.182707 4.800335 0.000000 9 H 3.442253 2.479430 2.499528 0.000000 10 C 4.209525 1.079122 4.587109 2.661434 0.000000 11 C 3.682242 3.971535 5.308624 4.651862 2.893296 12 H 2.138124 5.589762 4.311903 5.012491 4.625264 13 H 1.088991 5.946763 2.463552 4.311082 5.296662 14 H 4.553617 3.734279 5.968648 4.921590 2.717515 15 H 4.082859 4.974625 5.946030 5.572351 3.904418 16 H 4.886991 1.804395 5.560758 3.739993 1.079137 11 12 13 14 15 11 C 0.000000 12 H 2.638404 0.000000 13 H 4.576049 2.497779 0.000000 14 H 1.070117 3.653827 5.495865 0.000000 15 H 1.073036 2.514706 4.818263 1.801087 0.000000 16 H 2.613858 4.856014 5.967512 2.105813 3.553589 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 1.862188 0.704492 -0.010536 2 6 0 0.710609 1.411241 -0.006607 3 6 0 -0.598203 0.748264 -0.009059 4 6 0 -0.607855 -0.723966 -0.001224 5 6 0 0.665401 -1.420599 0.035234 6 6 0 1.838319 -0.749649 -0.004668 7 1 0 -1.770174 2.539313 0.093626 8 1 0 2.835536 1.191797 -0.028221 9 1 0 0.706421 2.501154 -0.018592 10 6 0 -1.743144 1.462025 0.036844 11 6 0 -1.780378 -1.430187 -0.033057 12 1 0 0.625911 -2.510456 0.029970 13 1 0 2.792845 -1.271216 -0.057095 14 1 0 -2.683838 -1.039923 -0.453300 15 1 0 -1.866569 -2.427604 0.353129 16 1 0 -2.721751 1.007207 0.038910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2672118 2.3464791 1.3685954 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 186.8962192544 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.005336 -0.002122 -0.017570 Ang= -2.12 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) = 0.956376820922E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0039 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 0.001444361 -0.003010774 0.003008842 2 6 -0.003515705 -0.001254887 -0.003502248 3 6 0.006508095 -0.009040503 0.006048976 4 6 0.030347152 0.014582449 0.008816923 5 6 -0.011380748 0.003905173 -0.005025731 6 6 0.002344411 0.003390665 -0.001751237 7 1 0.000402713 -0.000294902 -0.000776014 8 1 -0.000173385 0.000328739 0.000317551 9 1 -0.000246262 0.000294104 -0.000207579 10 6 -0.005555731 0.000218841 -0.002948539 11 6 -0.022271804 -0.010367348 -0.006993428 12 1 -0.001351869 0.000555542 0.000159336 13 1 -0.000664426 0.000205236 0.000857604 14 1 0.000742343 0.000674646 0.009663924 15 1 0.003009322 0.000307321 -0.008433293 16 1 0.000361533 -0.000494303 0.000764914 ------------------------------------------------------------------- Cartesian Forces: Max 0.030347152 RMS 0.007189151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021409487 RMS 0.003984454 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.96D-02 DEPred=-4.12D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 8.4853D-01 4.3542D+00 Trust test= 9.59D-01 RLast= 1.45D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.01432 0.01497 0.01635 0.01769 Eigenvalues --- 0.01852 0.02053 0.02075 0.02184 0.02457 Eigenvalues --- 0.02840 0.02841 0.02863 0.15972 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16015 Eigenvalues --- 0.16176 0.21993 0.22467 0.24609 0.24990 Eigenvalues --- 0.25370 0.33342 0.34221 0.34835 0.34853 Eigenvalues --- 0.35009 0.35017 0.35165 0.35265 0.35442 Eigenvalues --- 0.36226 0.36250 0.36891 0.53124 0.54824 Eigenvalues --- 0.56524 0.77183 RFO step: Lambda=-4.46393572D-03 EMin= 1.03591179D-02 Quartic linear search produced a step of 0.51534. Iteration 1 RMS(Cart)= 0.06790040 RMS(Int)= 0.05372977 Iteration 2 RMS(Cart)= 0.05687413 RMS(Int)= 0.00813636 Iteration 3 RMS(Cart)= 0.00925788 RMS(Int)= 0.00021812 Iteration 4 RMS(Cart)= 0.00015431 RMS(Int)= 0.00016337 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55333 -0.00263 0.00253 -0.00844 -0.00598 2.54735 R2 2.74832 0.00198 0.00072 0.00328 0.00397 2.75230 R3 2.05727 -0.00008 0.00008 -0.00022 -0.00014 2.05714 R4 2.77251 0.00343 -0.00263 0.01393 0.01127 2.78378 R5 2.05978 -0.00030 -0.00019 -0.00082 -0.00101 2.05877 R6 2.78221 0.01061 -0.00337 0.04325 0.03991 2.82212 R7 2.55110 -0.00476 0.00230 -0.01136 -0.00906 2.54204 R8 2.74356 0.01245 -0.00921 0.05206 0.04291 2.78646 R9 2.58732 -0.02141 -0.01259 -0.02518 -0.03776 2.54956 R10 2.55463 -0.00247 -0.00084 -0.00265 -0.00345 2.55118 R11 2.06091 0.00003 0.00051 -0.00006 0.00045 2.06136 R12 2.05790 -0.00015 -0.00013 -0.00005 -0.00018 2.05772 R13 2.03925 -0.00029 -0.00034 -0.00004 -0.00038 2.03886 R14 2.03927 0.00030 -0.00483 0.00318 -0.00165 2.03762 R15 2.02223 0.00369 -0.00961 0.01783 0.00822 2.03045 R16 2.02775 0.00217 -0.00369 0.01033 0.00664 2.03439 A1 2.10481 0.00184 0.00180 0.00431 0.00595 2.11076 A2 2.12695 -0.00087 -0.00242 -0.00071 -0.00310 2.12385 A3 2.05138 -0.00097 0.00060 -0.00344 -0.00282 2.04856 A4 2.12226 0.00215 -0.00253 0.01170 0.00891 2.13117 A5 2.12501 -0.00137 0.00116 -0.00838 -0.00728 2.11773 A6 2.03578 -0.00077 0.00136 -0.00285 -0.00155 2.03422 A7 2.04621 -0.00161 -0.00390 -0.00170 -0.00580 2.04041 A8 2.11485 -0.00414 0.00191 -0.02219 -0.02043 2.09442 A9 2.12112 0.00578 0.00160 0.02561 0.02707 2.14818 A10 2.06485 -0.00384 0.00987 -0.02520 -0.01528 2.04957 A11 2.11915 0.00506 -0.00476 0.02753 0.02273 2.14188 A12 2.09918 -0.00122 -0.00511 -0.00232 -0.00746 2.09172 A13 2.12002 0.00090 -0.00589 0.01172 0.00541 2.12543 A14 2.03491 0.00065 0.00535 0.00203 0.00688 2.04180 A15 2.12617 -0.00149 -0.00025 -0.00959 -0.01035 2.11582 A16 2.10669 0.00059 0.00007 0.00111 0.00109 2.10778 A17 2.05364 -0.00070 0.00312 -0.00617 -0.00310 2.05054 A18 2.12259 0.00012 -0.00330 0.00562 0.00226 2.12485 A19 2.15418 -0.00074 -0.00262 -0.00404 -0.00675 2.14743 A20 2.14878 0.00132 0.00199 0.00879 0.01069 2.15947 A21 1.98006 -0.00057 0.00063 -0.00432 -0.00378 1.97628 A22 2.14603 0.00075 -0.00518 0.01168 0.00649 2.15252 A23 2.14109 -0.00017 -0.00974 0.00620 -0.00355 2.13754 A24 1.99601 -0.00058 0.01489 -0.01777 -0.00289 1.99311 D1 -0.01016 0.00041 -0.00015 0.01946 0.01937 0.00921 D2 -3.13327 -0.00022 0.00072 -0.01212 -0.01138 3.13853 D3 3.12052 0.00080 -0.00149 0.03728 0.03584 -3.12683 D4 -0.00259 0.00017 -0.00062 0.00571 0.00508 0.00249 D5 -0.02617 0.00022 -0.00607 0.02143 0.01546 -0.01071 D6 3.09085 0.00064 -0.01256 0.04722 0.03458 3.12543 D7 3.12587 -0.00015 -0.00477 0.00434 -0.00031 3.12556 D8 -0.04028 0.00027 -0.01126 0.03014 0.01881 -0.02148 D9 0.01129 -0.00081 -0.00327 -0.03774 -0.04091 -0.02962 D10 3.10527 -0.00017 -0.01569 0.00337 -0.01274 3.09254 D11 3.13530 -0.00022 -0.00410 -0.00777 -0.01161 3.12369 D12 -0.05390 0.00042 -0.01652 0.03335 0.01657 -0.03734 D13 0.02104 0.00037 0.01215 0.01650 0.02856 0.04960 D14 -3.11571 0.00048 0.01661 0.01423 0.03079 -3.08492 D15 -3.07276 0.00002 0.02462 -0.02338 0.00086 -3.07190 D16 0.07367 0.00013 0.02908 -0.02565 0.00309 0.07676 D17 -0.01810 0.00052 -0.00049 0.01158 0.01111 -0.00698 D18 -3.13896 -0.00019 -0.00012 -0.01495 -0.01504 3.12919 D19 3.07383 0.00097 -0.01353 0.05365 0.04009 3.11392 D20 -0.04703 0.00026 -0.01316 0.02712 0.01394 -0.03309 D21 -0.05750 0.00028 -0.01872 0.02262 0.00373 -0.05376 D22 -3.13110 -0.00064 -0.00158 -0.04499 -0.04686 3.10522 D23 3.07931 0.00018 -0.02313 0.02495 0.00166 3.08097 D24 0.00571 -0.00073 -0.00599 -0.04267 -0.04894 -0.04323 D25 0.44977 -0.00767 -0.37195 -0.05638 -0.42831 0.02146 D26 -2.70354 -0.00747 -0.37666 -0.04417 -0.42081 -3.12435 D27 -2.68689 -0.00755 -0.36736 -0.05863 -0.42601 -3.11289 D28 0.44298 -0.00735 -0.37207 -0.04642 -0.41851 0.02447 D29 0.06039 -0.00055 0.01558 -0.04198 -0.02641 0.03398 D30 -3.05566 -0.00098 0.02228 -0.06863 -0.04627 -3.10193 D31 3.13043 0.00050 -0.00236 0.02969 0.02703 -3.12573 D32 0.01438 0.00007 0.00434 0.00304 0.00716 0.02154 Item Value Threshold Converged? Maximum Force 0.021409 0.000450 NO RMS Force 0.003984 0.000300 NO Maximum Displacement 0.666779 0.001800 NO RMS Displacement 0.124867 0.001200 NO Predicted change in Energy=-9.126416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.972320 -0.655426 -0.372329 2 6 0 -3.145620 -1.159918 0.565308 3 6 0 -1.883279 -0.496594 0.934850 4 6 0 -1.533213 0.751368 0.193033 5 6 0 -2.506102 1.248565 -0.797184 6 6 0 -3.642962 0.576192 -1.076526 7 1 0 -1.383495 -1.894595 2.468464 8 1 0 -4.910155 -1.144141 -0.630495 9 1 0 -3.386867 -2.079125 1.098007 10 6 0 -1.117558 -1.006733 1.916154 11 6 0 -0.376834 1.417518 0.391227 12 1 0 -2.259149 2.179369 -1.309545 13 1 0 -4.343401 0.924813 -1.833855 14 1 0 0.381807 1.091721 1.078834 15 1 0 -0.135349 2.325371 -0.134563 16 1 0 -0.178738 -0.577394 2.227502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348001 0.000000 3 C 2.469420 1.473114 0.000000 4 C 2.871924 2.528134 1.493401 0.000000 5 C 2.440385 2.840098 2.536421 1.474533 0.000000 6 C 1.456452 2.440706 2.879754 2.468503 1.350026 7 H 4.038275 2.695708 2.134517 3.493011 4.669493 8 H 1.088589 2.131614 3.468660 3.959153 3.395924 9 H 2.128747 1.089454 2.189018 3.502385 3.929506 10 C 3.675628 2.441575 1.345187 2.496564 3.791652 11 C 4.219910 3.786775 2.495743 1.349167 2.444309 12 H 3.442295 3.930871 3.512744 2.196341 1.090823 13 H 2.184243 3.396582 3.967156 3.469224 2.134285 14 H 4.910888 4.216199 2.770215 2.137238 3.447327 15 H 4.864568 4.658196 3.487461 2.130452 2.686828 16 H 4.599617 3.450307 2.140780 2.781955 4.230777 6 7 8 9 10 6 C 0.000000 7 H 4.876160 0.000000 8 H 2.182720 4.754373 0.000000 9 H 3.441640 2.434277 2.486428 0.000000 10 C 4.223677 1.078920 4.570350 2.639915 0.000000 11 C 3.678277 4.037125 5.306319 4.667585 2.958221 12 H 2.130590 5.624705 4.305190 5.020242 4.675427 13 H 1.088898 5.934649 2.459646 4.305162 5.310321 14 H 4.594574 3.737037 5.993809 4.925194 2.711588 15 H 4.031162 5.112898 5.923025 5.611700 4.033992 16 H 4.924247 1.801255 5.556587 3.717936 1.078264 11 12 13 14 15 11 C 0.000000 12 H 2.648802 0.000000 13 H 4.574648 2.488557 0.000000 14 H 1.074469 3.723168 5.553306 0.000000 15 H 1.076552 2.431548 4.749406 1.806010 0.000000 16 H 2.718607 4.943537 6.007967 2.102283 3.742630 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 1.842153 0.737695 -0.018097 2 6 0 0.680650 1.421704 -0.030337 3 6 0 -0.627213 0.744344 -0.003071 4 6 0 -0.614950 -0.749004 -0.000254 5 6 0 0.698741 -1.417465 0.040021 6 6 0 1.853335 -0.718411 0.011610 7 1 0 -1.766671 2.548056 0.063442 8 1 0 2.804969 1.245599 -0.024749 9 1 0 0.664691 2.510869 -0.049700 10 6 0 -1.759431 1.469405 0.040495 11 6 0 -1.743225 -1.487657 -0.040721 12 1 0 0.698466 -2.507656 0.077163 13 1 0 2.822993 -1.213805 0.004674 14 1 0 -2.727248 -1.059852 -0.096990 15 1 0 -1.730370 -2.563985 -0.022876 16 1 0 -2.747186 1.037109 0.051162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1953022 2.3565373 1.3570180 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 186.5314614397 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000068 -0.000322 -0.008805 Ang= -1.01 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) = 0.875350184589E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.000518486 -0.001315492 0.000987359 2 6 -0.000894593 0.001650937 -0.000711094 3 6 0.001048573 0.003202070 -0.000685294 4 6 0.004214737 0.000577969 0.002200574 5 6 -0.002381129 -0.003675510 -0.000009281 6 6 0.003189559 0.002569865 0.000232464 7 1 0.000440676 -0.000468461 0.000123090 8 1 -0.000089534 -0.000106948 -0.000480246 9 1 0.000284967 -0.000265187 0.000098202 10 6 -0.001374381 0.001189718 -0.003110909 11 6 -0.008937544 -0.004730408 -0.002041666 12 1 0.000571128 -0.000750052 0.000789802 13 1 -0.000435184 0.000158693 0.000670023 14 1 0.001955655 0.000228221 0.001531369 15 1 0.001666405 0.001163647 -0.000216708 16 1 0.000222180 0.000570938 0.000622313 ------------------------------------------------------------------- Cartesian Forces: Max 0.008937544 RMS 0.002098436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006311136 RMS 0.001309061 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.10D-03 DEPred=-9.13D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 1.4270D+00 2.5860D+00 Trust test= 8.88D-01 RLast= 8.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01039 0.01456 0.01547 0.01736 0.01818 Eigenvalues --- 0.01876 0.02047 0.02073 0.02183 0.02463 Eigenvalues --- 0.02840 0.02845 0.02869 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16189 0.22000 0.22413 0.24546 0.24998 Eigenvalues --- 0.25573 0.33728 0.34582 0.34838 0.34854 Eigenvalues --- 0.35009 0.35017 0.35176 0.35265 0.35590 Eigenvalues --- 0.36183 0.36250 0.37258 0.53178 0.54823 Eigenvalues --- 0.56439 0.74994 RFO step: Lambda=-4.26943678D-04 EMin= 1.03912328D-02 Quartic linear search produced a step of 0.02768. Iteration 1 RMS(Cart)= 0.01419464 RMS(Int)= 0.00015481 Iteration 2 RMS(Cart)= 0.00016673 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54735 -0.00141 -0.00017 -0.00238 -0.00255 2.54481 R2 2.75230 0.00019 0.00011 0.00048 0.00058 2.75287 R3 2.05714 0.00024 0.00000 0.00071 0.00071 2.05784 R4 2.78378 -0.00026 0.00031 -0.00059 -0.00027 2.78351 R5 2.05877 0.00021 -0.00003 0.00063 0.00061 2.05938 R6 2.82212 -0.00551 0.00110 -0.01710 -0.01598 2.80614 R7 2.54204 -0.00262 -0.00025 -0.00467 -0.00492 2.53712 R8 2.78646 -0.00205 0.00119 -0.00638 -0.00520 2.78127 R9 2.54956 -0.00631 -0.00105 -0.00981 -0.01085 2.53870 R10 2.55118 -0.00341 -0.00010 -0.00614 -0.00625 2.54493 R11 2.06136 -0.00088 0.00001 -0.00259 -0.00258 2.05878 R12 2.05772 -0.00014 0.00000 -0.00035 -0.00036 2.05736 R13 2.03886 0.00034 -0.00001 0.00104 0.00103 2.03989 R14 2.03762 0.00060 -0.00005 0.00171 0.00166 2.03929 R15 2.03045 0.00229 0.00023 0.00658 0.00680 2.03726 R16 2.03439 0.00146 0.00018 0.00418 0.00436 2.03875 A1 2.11076 -0.00110 0.00016 -0.00435 -0.00422 2.10654 A2 2.12385 0.00082 -0.00009 0.00391 0.00384 2.12769 A3 2.04856 0.00028 -0.00008 0.00045 0.00039 2.04895 A4 2.13117 -0.00022 0.00025 -0.00010 0.00013 2.13130 A5 2.11773 0.00039 -0.00020 0.00187 0.00166 2.11939 A6 2.03422 -0.00017 -0.00004 -0.00167 -0.00173 2.03250 A7 2.04041 0.00078 -0.00016 0.00361 0.00343 2.04384 A8 2.09442 0.00098 -0.00057 0.00419 0.00357 2.09799 A9 2.14818 -0.00176 0.00075 -0.00754 -0.00684 2.14134 A10 2.04957 -0.00032 -0.00042 -0.00229 -0.00271 2.04685 A11 2.14188 -0.00076 0.00063 -0.00277 -0.00214 2.13974 A12 2.09172 0.00107 -0.00021 0.00506 0.00485 2.09657 A13 2.12543 0.00120 0.00015 0.00496 0.00505 2.13048 A14 2.04180 -0.00148 0.00019 -0.00812 -0.00797 2.03383 A15 2.11582 0.00028 -0.00029 0.00338 0.00306 2.11888 A16 2.10778 -0.00033 0.00003 -0.00153 -0.00154 2.10624 A17 2.05054 -0.00010 -0.00009 -0.00098 -0.00105 2.04948 A18 2.12485 0.00043 0.00006 0.00253 0.00261 2.12746 A19 2.14743 0.00052 -0.00019 0.00336 0.00317 2.15060 A20 2.15947 -0.00022 0.00030 -0.00152 -0.00123 2.15824 A21 1.97628 -0.00029 -0.00010 -0.00181 -0.00193 1.97435 A22 2.15252 0.00027 0.00018 0.00197 0.00214 2.15466 A23 2.13754 0.00130 -0.00010 0.00852 0.00842 2.14596 A24 1.99311 -0.00157 -0.00008 -0.01047 -0.01055 1.98256 D1 0.00921 -0.00007 0.00054 -0.00462 -0.00410 0.00511 D2 3.13853 0.00006 -0.00032 0.00578 0.00548 -3.13917 D3 -3.12683 -0.00006 0.00099 -0.00733 -0.00637 -3.13320 D4 0.00249 0.00007 0.00014 0.00307 0.00321 0.00571 D5 -0.01071 0.00030 0.00043 0.01622 0.01662 0.00591 D6 3.12543 0.00037 0.00096 0.01894 0.01988 -3.13787 D7 3.12556 0.00030 -0.00001 0.01883 0.01880 -3.13882 D8 -0.02148 0.00036 0.00052 0.02155 0.02206 0.00058 D9 -0.02962 -0.00011 -0.00113 -0.00396 -0.00509 -0.03471 D10 3.09254 0.00012 -0.00035 0.01062 0.01033 3.10286 D11 3.12369 -0.00024 -0.00032 -0.01391 -0.01425 3.10944 D12 -0.03734 -0.00001 0.00046 0.00066 0.00117 -0.03617 D13 0.04960 0.00002 0.00079 0.00168 0.00250 0.05210 D14 -3.08492 0.00007 0.00085 0.00201 0.00288 -3.08204 D15 -3.07190 -0.00025 0.00002 -0.01354 -0.01347 -3.08537 D16 0.07676 -0.00021 0.00009 -0.01320 -0.01308 0.06368 D17 -0.00698 0.00020 0.00031 0.00337 0.00369 -0.00330 D18 3.12919 0.00040 -0.00042 0.01117 0.01077 3.13995 D19 3.11392 0.00048 0.00111 0.01903 0.02013 3.13405 D20 -0.03309 0.00068 0.00039 0.02683 0.02721 -0.00589 D21 -0.05376 0.00019 0.00010 0.00954 0.00965 -0.04411 D22 3.10522 -0.00006 -0.00130 -0.00458 -0.00585 3.09937 D23 3.08097 0.00014 0.00005 0.00918 0.00924 3.09022 D24 -0.04323 -0.00011 -0.00135 -0.00493 -0.00626 -0.04949 D25 0.02146 -0.00036 -0.01186 -0.01582 -0.02767 -0.00621 D26 -3.12435 -0.00024 -0.01165 -0.01160 -0.02324 3.13559 D27 -3.11289 -0.00031 -0.01179 -0.01545 -0.02724 -3.14014 D28 0.02447 -0.00019 -0.01158 -0.01123 -0.02282 0.00166 D29 0.03398 -0.00037 -0.00073 -0.01847 -0.01923 0.01475 D30 -3.10193 -0.00044 -0.00128 -0.02130 -0.02262 -3.12455 D31 -3.12573 -0.00013 0.00075 -0.00387 -0.00309 -3.12882 D32 0.02154 -0.00019 0.00020 -0.00670 -0.00648 0.01506 Item Value Threshold Converged? Maximum Force 0.006311 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.050432 0.001800 NO RMS Displacement 0.014191 0.001200 NO Predicted change in Energy=-2.219473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974796 -0.656539 -0.373626 2 6 0 -3.148754 -1.156439 0.565113 3 6 0 -1.888814 -0.489127 0.935094 4 6 0 -1.535462 0.748064 0.193773 5 6 0 -2.504460 1.239473 -0.799056 6 6 0 -3.645095 0.578035 -1.073102 7 1 0 -1.367354 -1.892213 2.456668 8 1 0 -4.909253 -1.148639 -0.639088 9 1 0 -3.382428 -2.080110 1.094109 10 6 0 -1.115521 -0.997481 1.907785 11 6 0 -0.382274 1.407456 0.394141 12 1 0 -2.251814 2.169834 -1.306522 13 1 0 -4.352498 0.935903 -1.819290 14 1 0 0.365095 1.095031 1.105521 15 1 0 -0.117352 2.303627 -0.144962 16 1 0 -0.182455 -0.555884 2.222323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346653 0.000000 3 C 2.468217 1.472970 0.000000 4 C 2.871446 2.523438 1.484943 0.000000 5 C 2.436748 2.831337 2.524748 1.471784 0.000000 6 C 1.456758 2.436905 2.873362 2.466664 1.346718 7 H 4.041808 2.700506 2.134423 3.481382 4.658348 8 H 1.088964 2.132959 3.469302 3.958990 3.392889 9 H 2.128779 1.089774 2.188012 3.495777 3.921037 10 C 3.673763 2.441736 1.342585 2.482160 3.776255 11 C 4.213758 3.775739 2.481798 1.343424 2.440412 12 H 3.439092 3.920665 3.496668 2.187573 1.089461 13 H 2.183685 3.392974 3.960692 3.467477 2.132670 14 H 4.908211 4.208123 2.760201 2.136303 3.447118 15 H 4.867725 4.654639 3.479091 2.132031 2.694169 16 H 4.596839 3.450499 2.138475 2.765126 4.212332 6 7 8 9 10 6 C 0.000000 7 H 4.873347 0.000000 8 H 2.183545 4.762526 0.000000 9 H 3.439700 2.439754 2.490543 0.000000 10 C 4.215055 1.079463 4.571850 2.640649 0.000000 11 C 3.672430 4.014003 5.300445 4.653386 2.934705 12 H 2.128272 5.607504 4.303454 5.010324 4.653474 13 H 1.088708 5.932382 2.459303 4.304099 5.301612 14 H 4.592963 3.708181 5.991366 4.911780 2.685974 15 H 4.035354 5.092746 5.926603 5.604746 4.013406 16 H 4.912787 1.801299 5.557126 3.719672 1.079144 11 12 13 14 15 11 C 0.000000 12 H 2.639821 0.000000 13 H 4.569937 2.489657 0.000000 14 H 1.078069 3.717710 5.552975 0.000000 15 H 1.078860 2.433732 4.755051 1.804763 0.000000 16 H 2.690145 4.915743 5.995776 2.067021 3.712827 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 1.846422 0.730877 -0.019695 2 6 0 0.687349 1.416403 -0.028618 3 6 0 -0.621667 0.741777 0.002990 4 6 0 -0.617730 -0.743157 -0.000220 5 6 0 0.691715 -1.414249 0.033481 6 6 0 1.848819 -0.725448 0.015776 7 1 0 -1.765685 2.543175 0.047147 8 1 0 2.812425 1.233306 -0.035388 9 1 0 0.671543 2.505685 -0.057311 10 6 0 -1.753025 1.463828 0.037708 11 6 0 -1.746937 -1.469824 -0.040639 12 1 0 0.679708 -2.502966 0.071886 13 1 0 2.815977 -1.225252 0.025059 14 1 0 -2.732951 -1.034779 -0.067937 15 1 0 -1.750608 -2.548648 -0.048635 16 1 0 -2.740088 1.028236 0.060484 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2260126 2.3580930 1.3629727 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 186.7689595980 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000068 0.000013 0.001961 Ang= -0.22 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) = 0.873319512233E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 -0.000580187 -0.000865696 0.000123115 2 6 -0.000277595 -0.000265972 0.000202231 3 6 -0.001109365 -0.000625278 -0.000224066 4 6 0.000669538 0.000668703 -0.000246457 5 6 -0.000706179 0.000159145 -0.000579943 6 6 -0.000175973 0.000697500 -0.000672738 7 1 0.000322748 -0.000197502 0.000103351 8 1 0.000109382 0.000008613 -0.000202771 9 1 0.000057420 -0.000041766 0.000226378 10 6 0.000120800 -0.000970131 0.000902733 11 6 -0.000764184 0.000478288 -0.000580557 12 1 0.000405007 0.000118190 -0.000255124 13 1 -0.000311496 0.000068401 0.000220640 14 1 0.001129470 0.000186088 0.000297420 15 1 0.000792165 0.000466648 0.000282857 16 1 0.000318448 0.000114770 0.000402931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129470 RMS 0.000498469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355648 RMS 0.000534007 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 Update second derivatives using D2CorX and points 4 5 DE= -2.03D-04 DEPred=-2.22D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 2.4000D+00 2.7405D-01 Trust test= 9.15D-01 RLast= 9.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01039 0.01453 0.01484 0.01726 0.01830 Eigenvalues --- 0.01886 0.02049 0.02075 0.02165 0.02440 Eigenvalues --- 0.02755 0.02843 0.02854 0.14575 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16031 Eigenvalues --- 0.16062 0.22002 0.22230 0.24281 0.25000 Eigenvalues --- 0.25820 0.33817 0.34015 0.34796 0.34859 Eigenvalues --- 0.35004 0.35017 0.35090 0.35273 0.35860 Eigenvalues --- 0.36094 0.36246 0.43573 0.53123 0.55148 Eigenvalues --- 0.60304 0.80788 RFO step: Lambda=-6.18586688D-05 EMin= 1.03897964D-02 Quartic linear search produced a step of -0.07409. Iteration 1 RMS(Cart)= 0.00460432 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54481 0.00054 0.00019 0.00039 0.00057 2.54538 R2 2.75287 0.00103 -0.00004 0.00267 0.00263 2.75550 R3 2.05784 -0.00005 -0.00005 0.00002 -0.00003 2.05781 R4 2.78351 0.00055 0.00002 0.00128 0.00131 2.78482 R5 2.05938 0.00013 -0.00004 0.00048 0.00044 2.05981 R6 2.80614 0.00236 0.00118 0.00284 0.00403 2.81016 R7 2.53712 0.00186 0.00036 0.00206 0.00242 2.53954 R8 2.78127 0.00127 0.00038 0.00195 0.00233 2.78360 R9 2.53870 0.00155 0.00080 0.00015 0.00095 2.53966 R10 2.54493 0.00066 0.00046 -0.00024 0.00022 2.54515 R11 2.05878 0.00031 0.00019 0.00028 0.00048 2.05926 R12 2.05736 0.00007 0.00003 0.00011 0.00014 2.05750 R13 2.03989 0.00014 -0.00008 0.00056 0.00049 2.04037 R14 2.03929 0.00044 -0.00012 0.00153 0.00140 2.04069 R15 2.03726 0.00093 -0.00050 0.00382 0.00332 2.04057 R16 2.03875 0.00044 -0.00032 0.00198 0.00166 2.04041 A1 2.10654 0.00007 0.00031 -0.00079 -0.00048 2.10606 A2 2.12769 0.00009 -0.00028 0.00148 0.00120 2.12889 A3 2.04895 -0.00016 -0.00003 -0.00069 -0.00071 2.04823 A4 2.13130 0.00018 -0.00001 0.00057 0.00056 2.13186 A5 2.11939 0.00008 -0.00012 0.00107 0.00095 2.12034 A6 2.03250 -0.00026 0.00013 -0.00164 -0.00151 2.03099 A7 2.04384 0.00002 -0.00025 0.00077 0.00052 2.04436 A8 2.09799 -0.00052 -0.00026 -0.00104 -0.00130 2.09669 A9 2.14134 0.00050 0.00051 0.00028 0.00079 2.14214 A10 2.04685 -0.00053 0.00020 -0.00228 -0.00208 2.04477 A11 2.13974 0.00071 0.00016 0.00195 0.00211 2.14184 A12 2.09657 -0.00017 -0.00036 0.00034 -0.00002 2.09655 A13 2.13048 0.00021 -0.00037 0.00193 0.00155 2.13203 A14 2.03383 -0.00033 0.00059 -0.00346 -0.00286 2.03096 A15 2.11888 0.00012 -0.00023 0.00154 0.00132 2.12019 A16 2.10624 0.00005 0.00011 -0.00019 -0.00008 2.10616 A17 2.04948 -0.00020 0.00008 -0.00128 -0.00119 2.04829 A18 2.12746 0.00015 -0.00019 0.00147 0.00128 2.12874 A19 2.15060 0.00027 -0.00023 0.00225 0.00202 2.15261 A20 2.15824 0.00010 0.00009 0.00024 0.00033 2.15857 A21 1.97435 -0.00036 0.00014 -0.00249 -0.00235 1.97200 A22 2.15466 0.00039 -0.00016 0.00261 0.00245 2.15711 A23 2.14596 0.00067 -0.00062 0.00561 0.00499 2.15095 A24 1.98256 -0.00106 0.00078 -0.00822 -0.00744 1.97512 D1 0.00511 -0.00005 0.00030 -0.00309 -0.00279 0.00233 D2 -3.13917 -0.00009 -0.00041 -0.00175 -0.00216 -3.14132 D3 -3.13320 -0.00003 0.00047 -0.00394 -0.00347 -3.13666 D4 0.00571 -0.00007 -0.00024 -0.00260 -0.00284 0.00287 D5 0.00591 0.00013 -0.00123 0.00883 0.00760 0.01351 D6 -3.13787 0.00015 -0.00147 0.00993 0.00845 -3.12942 D7 -3.13882 0.00011 -0.00139 0.00965 0.00825 -3.13056 D8 0.00058 0.00013 -0.00163 0.01074 0.00911 0.00969 D9 -0.03471 -0.00002 0.00038 -0.00156 -0.00118 -0.03589 D10 3.10286 -0.00002 -0.00077 0.00129 0.00052 3.10338 D11 3.10944 0.00002 0.00106 -0.00284 -0.00178 3.10766 D12 -0.03617 0.00002 -0.00009 0.00001 -0.00008 -0.03625 D13 0.05210 0.00001 -0.00019 0.00084 0.00065 0.05275 D14 -3.08204 0.00001 -0.00021 -0.00013 -0.00034 -3.08238 D15 -3.08537 0.00001 0.00100 -0.00208 -0.00109 -3.08646 D16 0.06368 0.00000 0.00097 -0.00305 -0.00208 0.06160 D17 -0.00330 0.00017 -0.00027 0.00632 0.00604 0.00275 D18 3.13995 0.00015 -0.00080 0.00749 0.00669 -3.13654 D19 3.13405 0.00017 -0.00149 0.00933 0.00784 -3.14130 D20 -0.00589 0.00015 -0.00202 0.01050 0.00849 0.00260 D21 -0.04411 0.00006 -0.00071 0.00477 0.00406 -0.04006 D22 3.09937 0.00010 0.00043 0.00319 0.00362 3.10299 D23 3.09022 0.00007 -0.00068 0.00572 0.00503 3.09525 D24 -0.04949 0.00011 0.00046 0.00414 0.00460 -0.04489 D25 -0.00621 0.00016 0.00205 0.00188 0.00393 -0.00228 D26 3.13559 0.00010 0.00172 0.00070 0.00242 3.13801 D27 -3.14014 0.00016 0.00202 0.00090 0.00292 -3.13722 D28 0.00166 0.00009 0.00169 -0.00028 0.00141 0.00306 D29 0.01475 -0.00011 0.00142 -0.00956 -0.00813 0.00662 D30 -3.12455 -0.00014 0.00168 -0.01070 -0.00902 -3.13357 D31 -3.12882 -0.00016 0.00023 -0.00790 -0.00768 -3.13650 D32 0.01506 -0.00018 0.00048 -0.00905 -0.00857 0.00649 Item Value Threshold Converged? Maximum Force 0.002356 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.015248 0.001800 NO RMS Displacement 0.004604 0.001200 NO Predicted change in Energy=-3.218900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976069 -0.657995 -0.374437 2 6 0 -3.149922 -1.157123 0.565055 3 6 0 -1.889692 -0.489287 0.935854 4 6 0 -1.534070 0.748745 0.192750 5 6 0 -2.504405 1.238236 -0.801549 6 6 0 -3.647500 0.579445 -1.072275 7 1 0 -1.365673 -1.897496 2.455359 8 1 0 -4.908888 -1.151433 -0.643085 9 1 0 -3.382211 -2.081054 1.094687 10 6 0 -1.117083 -0.999453 1.909909 11 6 0 -0.381301 1.410070 0.392537 12 1 0 -2.248054 2.166390 -1.311731 13 1 0 -4.359133 0.940191 -1.813143 14 1 0 0.370284 1.099502 1.102950 15 1 0 -0.113166 2.307648 -0.144392 16 1 0 -0.186352 -0.555395 2.230392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346957 0.000000 3 C 2.469473 1.473661 0.000000 4 C 2.874713 2.526246 1.487075 0.000000 5 C 2.438014 2.832321 2.526019 1.473017 0.000000 6 C 1.458148 2.438053 2.874832 2.468914 1.346835 7 H 4.044536 2.702766 2.136947 3.485735 4.662292 8 H 1.088946 2.133916 3.470884 3.962158 3.393695 9 H 2.129809 1.090007 2.187822 3.498124 3.922236 10 C 3.675410 2.442525 1.343867 2.485701 3.779407 11 C 4.217523 3.779617 2.485557 1.343928 2.441913 12 H 3.441179 3.921917 3.497525 2.186997 1.089712 13 H 2.184219 3.393633 3.962137 3.470048 2.133581 14 H 4.915512 4.215867 2.767609 2.139640 3.451115 15 H 4.875447 4.661528 3.485085 2.136074 2.700652 16 H 4.599741 3.452270 2.140459 2.769316 4.217007 6 7 8 9 10 6 C 0.000000 7 H 4.877107 0.000000 8 H 2.184318 4.765642 0.000000 9 H 3.441563 2.439580 2.492948 0.000000 10 C 4.217743 1.079720 4.573693 2.639177 0.000000 11 C 3.674734 4.020475 5.304042 4.656868 2.941019 12 H 2.129362 5.611126 4.305238 5.011780 4.656246 13 H 1.088781 5.935770 2.458893 4.305550 5.304170 14 H 4.598331 3.718139 5.998750 4.919067 2.696118 15 H 4.042174 5.100070 5.934045 5.610943 4.020562 16 H 4.916809 1.800734 5.560079 3.719002 1.079887 11 12 13 14 15 11 C 0.000000 12 H 2.638431 0.000000 13 H 4.572631 2.492314 0.000000 14 H 1.079823 3.718148 5.558449 0.000000 15 H 1.079739 2.437290 4.762657 1.802554 0.000000 16 H 2.697920 4.919895 5.999921 2.078378 3.720480 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 1.848567 0.729338 -0.020690 2 6 0 0.689921 1.416189 -0.028902 3 6 0 -0.620746 0.743306 0.003615 4 6 0 -0.619948 -0.743762 -0.001025 5 6 0 0.690590 -1.415490 0.031413 6 6 0 1.848841 -0.728285 0.018418 7 1 0 -1.762994 2.548951 0.041843 8 1 0 2.815629 1.229552 -0.040236 9 1 0 0.674148 2.505687 -0.058245 10 6 0 -1.751099 1.469302 0.038414 11 6 0 -1.749643 -1.470661 -0.040388 12 1 0 0.675472 -2.504570 0.065293 13 1 0 2.815931 -1.228188 0.035080 14 1 0 -2.738256 -1.037278 -0.069431 15 1 0 -1.758786 -2.550339 -0.047314 16 1 0 -2.740048 1.036558 0.067877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180859 2.3554915 1.3606979 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 186.6708756629 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000004 0.000682 Ang= 0.08 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) = 0.872946985932E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-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 0.000015110 -0.000112990 0.000197111 2 6 0.000033232 0.000112063 -0.000129307 3 6 0.000035248 -0.000420991 0.000234227 4 6 0.000474568 0.000158011 0.000112026 5 6 -0.000283995 0.000003318 -0.000027241 6 6 0.000027279 -0.000005562 -0.000091776 7 1 0.000093368 0.000082192 -0.000053190 8 1 0.000158302 0.000059476 -0.000066275 9 1 0.000009571 0.000059664 0.000060976 10 6 -0.000400937 0.000038415 -0.000178113 11 6 -0.000556462 -0.000090304 -0.000191375 12 1 0.000136501 0.000064879 -0.000178684 13 1 -0.000074358 -0.000007167 0.000140488 14 1 0.000168653 0.000138022 -0.000098545 15 1 0.000168750 -0.000057993 0.000246635 16 1 -0.000004829 -0.000021032 0.000023042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556462 RMS 0.000177183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368355 RMS 0.000105140 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 4 5 6 DE= -3.73D-05 DEPred=-3.22D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 2.4000D+00 9.9883D-02 Trust test= 1.16D+00 RLast= 3.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01038 0.01348 0.01535 0.01718 0.01832 Eigenvalues --- 0.01861 0.01970 0.02053 0.02088 0.02437 Eigenvalues --- 0.02766 0.02844 0.02851 0.12984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16043 Eigenvalues --- 0.16064 0.22002 0.22365 0.24292 0.25004 Eigenvalues --- 0.25813 0.33709 0.34671 0.34854 0.34861 Eigenvalues --- 0.35003 0.35033 0.35238 0.35292 0.35971 Eigenvalues --- 0.36207 0.36598 0.42172 0.53252 0.55204 Eigenvalues --- 0.62471 0.83329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.94154198D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18763 -0.18763 Iteration 1 RMS(Cart)= 0.00212465 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54538 -0.00020 0.00011 -0.00061 -0.00050 2.54488 R2 2.75550 -0.00002 0.00049 -0.00037 0.00012 2.75562 R3 2.05781 -0.00015 -0.00001 -0.00048 -0.00048 2.05733 R4 2.78482 -0.00022 0.00024 -0.00094 -0.00069 2.78413 R5 2.05981 -0.00002 0.00008 -0.00010 -0.00002 2.05980 R6 2.81016 0.00025 0.00076 -0.00011 0.00065 2.81081 R7 2.53954 -0.00037 0.00045 -0.00117 -0.00071 2.53883 R8 2.78360 0.00024 0.00044 0.00036 0.00079 2.78439 R9 2.53966 -0.00020 0.00018 -0.00069 -0.00051 2.53915 R10 2.54515 0.00000 0.00004 -0.00020 -0.00016 2.54499 R11 2.05926 0.00017 0.00009 0.00046 0.00054 2.05980 R12 2.05750 -0.00005 0.00003 -0.00019 -0.00017 2.05733 R13 2.04037 -0.00012 0.00009 -0.00040 -0.00031 2.04007 R14 2.04069 -0.00001 0.00026 -0.00008 0.00018 2.04087 R15 2.04057 0.00001 0.00062 -0.00005 0.00057 2.04114 R16 2.04041 -0.00013 0.00031 -0.00046 -0.00015 2.04026 A1 2.10606 0.00008 -0.00009 0.00016 0.00007 2.10613 A2 2.12889 0.00002 0.00022 0.00033 0.00056 2.12944 A3 2.04823 -0.00010 -0.00013 -0.00049 -0.00062 2.04761 A4 2.13186 0.00005 0.00010 0.00005 0.00015 2.13200 A5 2.12034 0.00002 0.00018 0.00027 0.00045 2.12079 A6 2.03099 -0.00007 -0.00028 -0.00031 -0.00060 2.03039 A7 2.04436 0.00002 0.00010 0.00021 0.00031 2.04466 A8 2.09669 -0.00012 -0.00024 -0.00025 -0.00049 2.09620 A9 2.14214 0.00009 0.00015 0.00003 0.00018 2.14232 A10 2.04477 -0.00010 -0.00039 -0.00022 -0.00061 2.04416 A11 2.14184 0.00011 0.00040 0.00015 0.00054 2.14239 A12 2.09655 -0.00001 0.00000 0.00008 0.00007 2.09662 A13 2.13203 -0.00007 0.00029 -0.00020 0.00009 2.13212 A14 2.03096 0.00001 -0.00054 -0.00012 -0.00066 2.03031 A15 2.12019 0.00006 0.00025 0.00032 0.00057 2.12076 A16 2.10616 0.00001 -0.00002 0.00001 -0.00001 2.10615 A17 2.04829 -0.00008 -0.00022 -0.00053 -0.00076 2.04753 A18 2.12874 0.00007 0.00024 0.00053 0.00077 2.12951 A19 2.15261 0.00006 0.00038 0.00037 0.00075 2.15336 A20 2.15857 0.00000 0.00006 -0.00010 -0.00004 2.15853 A21 1.97200 -0.00006 -0.00044 -0.00027 -0.00071 1.97129 A22 2.15711 0.00013 0.00046 0.00081 0.00127 2.15838 A23 2.15095 0.00021 0.00094 0.00140 0.00233 2.15328 A24 1.97512 -0.00034 -0.00140 -0.00220 -0.00360 1.97152 D1 0.00233 0.00000 -0.00052 0.00022 -0.00030 0.00203 D2 -3.14132 -0.00004 -0.00040 -0.00135 -0.00176 3.14010 D3 -3.13666 -0.00002 -0.00065 -0.00126 -0.00192 -3.13858 D4 0.00287 -0.00006 -0.00053 -0.00284 -0.00337 -0.00050 D5 0.01351 0.00002 0.00143 0.00051 0.00193 0.01545 D6 -3.12942 0.00004 0.00159 0.00151 0.00310 -3.12632 D7 -3.13056 0.00003 0.00155 0.00193 0.00348 -3.12709 D8 0.00969 0.00006 0.00171 0.00293 0.00464 0.01433 D9 -0.03589 -0.00001 -0.00022 -0.00037 -0.00059 -0.03648 D10 3.10338 -0.00004 0.00010 -0.00262 -0.00252 3.10086 D11 3.10766 0.00003 -0.00033 0.00113 0.00079 3.10845 D12 -0.03625 0.00000 -0.00002 -0.00112 -0.00114 -0.03739 D13 0.05275 0.00000 0.00012 -0.00016 -0.00004 0.05271 D14 -3.08238 -0.00002 -0.00006 -0.00174 -0.00180 -3.08418 D15 -3.08646 0.00003 -0.00020 0.00215 0.00195 -3.08451 D16 0.06160 0.00001 -0.00039 0.00057 0.00018 0.06178 D17 0.00275 0.00005 0.00113 0.00207 0.00321 0.00595 D18 -3.13654 0.00002 0.00126 0.00128 0.00254 -3.13400 D19 -3.14130 0.00002 0.00147 -0.00030 0.00117 -3.14013 D20 0.00260 -0.00001 0.00159 -0.00109 0.00050 0.00309 D21 -0.04006 0.00001 0.00076 0.00089 0.00165 -0.03840 D22 3.10299 0.00006 0.00068 0.00299 0.00367 3.10666 D23 3.09525 0.00003 0.00094 0.00243 0.00337 3.09862 D24 -0.04489 0.00007 0.00086 0.00453 0.00539 -0.03950 D25 -0.00228 0.00007 0.00074 0.00281 0.00355 0.00128 D26 3.13801 0.00007 0.00045 0.00311 0.00357 3.14158 D27 -3.13722 0.00005 0.00055 0.00119 0.00174 -3.13548 D28 0.00306 0.00005 0.00026 0.00149 0.00176 0.00482 D29 0.00662 -0.00002 -0.00153 -0.00107 -0.00259 0.00402 D30 -3.13357 -0.00005 -0.00169 -0.00212 -0.00381 -3.13739 D31 -3.13650 -0.00006 -0.00144 -0.00327 -0.00472 -3.14122 D32 0.00649 -0.00009 -0.00161 -0.00433 -0.00593 0.00056 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.007103 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-3.666795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976061 -0.658157 -0.374116 2 6 0 -3.149472 -1.157541 0.564469 3 6 0 -1.889319 -0.490121 0.934828 4 6 0 -1.533182 0.748155 0.191690 5 6 0 -2.504217 1.237608 -0.802566 6 6 0 -3.648238 0.579842 -1.071451 7 1 0 -1.366143 -1.897938 2.454909 8 1 0 -4.908066 -1.151906 -0.643983 9 1 0 -3.381623 -2.080950 1.095051 10 6 0 -1.118300 -0.999550 1.910008 11 6 0 -0.381443 1.410461 0.392350 12 1 0 -2.245757 2.164109 -1.315300 13 1 0 -4.362222 0.941688 -1.809384 14 1 0 0.372025 1.100149 1.101336 15 1 0 -0.112771 2.309814 -0.141176 16 1 0 -0.188447 -0.554673 2.232218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346691 0.000000 3 C 2.469021 1.473296 0.000000 4 C 2.874979 2.526466 1.487418 0.000000 5 C 2.437995 2.832292 2.526200 1.473437 0.000000 6 C 1.458213 2.437930 2.874678 2.469274 1.346752 7 H 4.043774 2.702261 2.136893 3.485953 4.662404 8 H 1.088691 2.133786 3.470365 3.962123 3.393142 9 H 2.129824 1.089998 2.187095 3.498090 3.922196 10 C 3.674312 2.441536 1.343490 2.485804 3.779379 11 C 4.217574 3.779715 2.485998 1.343658 2.442104 12 H 3.441651 3.922192 3.497865 2.187169 1.090000 13 H 2.183717 3.393038 3.961821 3.470622 2.133878 14 H 4.916752 4.217385 2.769542 2.140367 3.452029 15 H 4.877306 4.662835 3.486192 2.137088 2.702975 16 H 4.598881 3.451450 2.140176 2.769373 4.217224 6 7 8 9 10 6 C 0.000000 7 H 4.876738 0.000000 8 H 2.183769 4.764967 0.000000 9 H 3.441603 2.438210 2.493470 0.000000 10 C 4.217128 1.079557 4.572571 2.637463 0.000000 11 C 3.674860 4.021106 5.303775 4.656697 2.941836 12 H 2.129863 5.611455 4.305172 5.012037 4.656449 13 H 1.088692 5.934995 2.457487 4.305074 5.303331 14 H 4.599374 3.720473 5.999771 4.920296 2.698844 15 H 4.044470 5.100566 5.935585 5.611814 4.021236 16 H 4.916453 1.800256 5.559139 3.717398 1.079982 11 12 13 14 15 11 C 0.000000 12 H 2.638129 0.000000 13 H 4.573181 2.493562 0.000000 14 H 1.080124 3.718189 5.559721 0.000000 15 H 1.079662 2.439145 4.765765 1.800598 0.000000 16 H 2.698910 4.920283 5.999503 2.081216 3.720754 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 1.848725 0.728403 -0.020451 2 6 0 0.690636 1.415660 -0.029585 3 6 0 -0.620140 0.743772 0.002540 4 6 0 -0.620741 -0.743639 -0.002187 5 6 0 0.689941 -1.415994 0.030524 6 6 0 1.848395 -0.729257 0.019705 7 1 0 -1.760827 2.550316 0.041796 8 1 0 2.816072 1.227451 -0.041470 9 1 0 0.674918 2.505173 -0.058079 10 6 0 -1.749303 1.470823 0.039318 11 6 0 -1.750553 -1.469948 -0.039831 12 1 0 0.673767 -2.505455 0.060773 13 1 0 2.815560 -1.228683 0.040060 14 1 0 -2.739764 -1.037298 -0.070555 15 1 0 -1.762743 -2.549534 -0.043643 16 1 0 -2.738738 1.039104 0.070916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172402 2.3559189 1.3606943 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 186.6702089356 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000005 0.000319 Ang= 0.04 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) = 0.872909805629E-01 A.U. after 11 cycles NFock= 10 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 -0.000067642 0.000016784 -0.000034601 2 6 -0.000018779 -0.000074899 -0.000000237 3 6 0.000045182 0.000051346 -0.000003677 4 6 0.000053092 0.000072230 0.000022529 5 6 0.000053889 0.000026040 -0.000023656 6 6 0.000005185 0.000013211 -0.000005533 7 1 0.000008889 0.000034106 0.000008160 8 1 0.000004342 0.000002367 -0.000009472 9 1 -0.000019386 -0.000022639 -0.000008882 10 6 0.000077932 -0.000021768 0.000098275 11 6 -0.000077559 -0.000034915 0.000005421 12 1 -0.000007494 0.000000167 -0.000028655 13 1 -0.000001181 0.000011316 0.000016369 14 1 -0.000050896 0.000041121 -0.000080894 15 1 -0.000010228 -0.000078767 0.000057365 16 1 0.000004653 -0.000035700 -0.000012512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098275 RMS 0.000040476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157345 RMS 0.000038947 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.72D-06 DEPred=-3.67D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.4000D+00 5.1522D-02 Trust test= 1.01D+00 RLast= 1.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01035 0.01249 0.01528 0.01704 0.01814 Eigenvalues --- 0.01839 0.01992 0.02057 0.02088 0.02433 Eigenvalues --- 0.02840 0.02847 0.02864 0.12709 0.15999 Eigenvalues --- 0.16000 0.16000 0.16007 0.16027 0.16036 Eigenvalues --- 0.16087 0.22003 0.22376 0.24520 0.25034 Eigenvalues --- 0.25897 0.34160 0.34640 0.34854 0.34890 Eigenvalues --- 0.35014 0.35108 0.35272 0.35471 0.36118 Eigenvalues --- 0.36256 0.36710 0.42353 0.53402 0.55172 Eigenvalues --- 0.63563 0.83830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.82641375D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99191 0.02387 -0.01578 Iteration 1 RMS(Cart)= 0.00042969 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54488 0.00009 0.00001 0.00013 0.00014 2.54502 R2 2.75562 0.00003 0.00004 0.00003 0.00007 2.75570 R3 2.05733 0.00000 0.00000 -0.00003 -0.00003 2.05730 R4 2.78413 0.00012 0.00003 0.00029 0.00032 2.78445 R5 2.05980 0.00002 0.00001 0.00005 0.00006 2.05985 R6 2.81081 0.00003 0.00006 0.00003 0.00009 2.81090 R7 2.53883 0.00013 0.00004 0.00016 0.00020 2.53903 R8 2.78439 0.00000 0.00003 -0.00001 0.00002 2.78441 R9 2.53915 -0.00016 0.00002 -0.00024 -0.00022 2.53893 R10 2.54499 0.00000 0.00000 -0.00002 -0.00001 2.54498 R11 2.05980 0.00001 0.00000 0.00005 0.00006 2.05986 R12 2.05733 -0.00001 0.00000 -0.00003 -0.00002 2.05731 R13 2.04007 -0.00003 0.00001 -0.00009 -0.00008 2.03999 R14 2.04087 -0.00001 0.00002 -0.00004 -0.00002 2.04085 R15 2.04114 -0.00010 0.00005 -0.00028 -0.00024 2.04090 R16 2.04026 -0.00010 0.00003 -0.00028 -0.00026 2.04001 A1 2.10613 0.00001 -0.00001 0.00005 0.00004 2.10617 A2 2.12944 0.00000 0.00001 0.00005 0.00006 2.12950 A3 2.04761 -0.00001 -0.00001 -0.00009 -0.00010 2.04751 A4 2.13200 -0.00002 0.00001 -0.00006 -0.00005 2.13195 A5 2.12079 -0.00001 0.00001 -0.00010 -0.00009 2.12070 A6 2.03039 0.00003 -0.00002 0.00016 0.00014 2.03053 A7 2.04466 -0.00005 0.00001 -0.00016 -0.00015 2.04452 A8 2.09620 0.00006 -0.00002 0.00024 0.00022 2.09641 A9 2.14232 -0.00001 0.00001 -0.00008 -0.00007 2.14225 A10 2.04416 0.00007 -0.00003 0.00022 0.00020 2.04436 A11 2.14239 -0.00002 0.00003 -0.00010 -0.00007 2.14232 A12 2.09662 -0.00004 0.00000 -0.00013 -0.00013 2.09649 A13 2.13212 -0.00002 0.00002 -0.00011 -0.00008 2.13203 A14 2.03031 0.00003 -0.00004 0.00016 0.00012 2.03043 A15 2.12076 -0.00001 0.00002 -0.00006 -0.00004 2.12072 A16 2.10615 0.00002 0.00000 0.00006 0.00006 2.10620 A17 2.04753 0.00000 -0.00001 -0.00003 -0.00004 2.04749 A18 2.12951 -0.00001 0.00001 -0.00003 -0.00002 2.12949 A19 2.15336 0.00001 0.00003 0.00008 0.00010 2.15346 A20 2.15853 0.00001 0.00001 0.00007 0.00008 2.15860 A21 1.97129 -0.00002 -0.00003 -0.00015 -0.00018 1.97112 A22 2.15838 0.00002 0.00003 0.00018 0.00021 2.15859 A23 2.15328 0.00001 0.00006 0.00013 0.00019 2.15347 A24 1.97152 -0.00003 -0.00009 -0.00031 -0.00040 1.97112 D1 0.00203 0.00001 -0.00004 0.00049 0.00045 0.00248 D2 3.14010 0.00001 -0.00002 0.00035 0.00033 3.14043 D3 -3.13858 0.00000 -0.00004 -0.00007 -0.00011 -3.13869 D4 -0.00050 0.00000 -0.00002 -0.00021 -0.00023 -0.00074 D5 0.01545 0.00000 0.00010 0.00011 0.00021 0.01566 D6 -3.12632 0.00000 0.00011 0.00003 0.00014 -3.12618 D7 -3.12709 0.00001 0.00010 0.00065 0.00075 -3.12634 D8 0.01433 0.00001 0.00011 0.00057 0.00067 0.01500 D9 -0.03648 -0.00001 -0.00001 -0.00043 -0.00045 -0.03693 D10 3.10086 -0.00001 0.00003 -0.00048 -0.00045 3.10041 D11 3.10845 -0.00001 -0.00003 -0.00029 -0.00033 3.10813 D12 -0.03739 0.00000 0.00001 -0.00034 -0.00033 -0.03772 D13 0.05271 0.00000 0.00001 -0.00017 -0.00016 0.05255 D14 -3.08418 0.00000 0.00001 -0.00013 -0.00012 -3.08430 D15 -3.08451 0.00000 -0.00003 -0.00012 -0.00016 -3.08467 D16 0.06178 0.00000 -0.00003 -0.00008 -0.00011 0.06167 D17 0.00595 -0.00002 0.00007 -0.00055 -0.00048 0.00547 D18 -3.13400 -0.00003 0.00009 -0.00086 -0.00077 -3.13477 D19 -3.14013 -0.00002 0.00011 -0.00060 -0.00049 -3.14062 D20 0.00309 -0.00002 0.00013 -0.00091 -0.00078 0.00231 D21 -0.03840 0.00001 0.00005 0.00077 0.00082 -0.03758 D22 3.10666 0.00001 0.00003 0.00064 0.00067 3.10733 D23 3.09862 0.00001 0.00005 0.00072 0.00078 3.09940 D24 -0.03950 0.00000 0.00003 0.00060 0.00062 -0.03887 D25 0.00128 0.00001 0.00003 0.00047 0.00050 0.00178 D26 3.14158 0.00000 0.00001 0.00018 0.00019 -3.14142 D27 -3.13548 0.00001 0.00003 0.00051 0.00055 -3.13494 D28 0.00482 0.00000 0.00001 0.00022 0.00023 0.00505 D29 0.00402 -0.00002 -0.00011 -0.00076 -0.00087 0.00316 D30 -3.13739 -0.00001 -0.00011 -0.00067 -0.00078 -3.13817 D31 -3.14122 -0.00001 -0.00008 -0.00062 -0.00071 3.14126 D32 0.00056 -0.00001 -0.00009 -0.00054 -0.00062 -0.00007 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-2.100766D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4733 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3437 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0801 -DE/DX = -0.0001 ! ! R16 R(11,15) 1.0797 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.6724 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0082 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3195 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1549 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5123 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3326 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1507 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.1032 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 122.7457 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1219 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 122.7498 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1277 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1612 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3279 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5105 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6734 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3148 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0118 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3786 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6746 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9468 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6662 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.3739 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1161 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9146 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8274 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0288 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.885 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.1249 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.1689 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.8212 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.0904 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.6662 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.1013 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1421 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 3.0202 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.7106 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.7295 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 3.5397 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.3412 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.5652 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9163 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.1773 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -2.2003 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 177.9986 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 177.538 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -2.2631 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0731 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -180.0009 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.6499 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 0.2761 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.2306 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.759 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0215 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976061 -0.658157 -0.374116 2 6 0 -3.149472 -1.157541 0.564469 3 6 0 -1.889319 -0.490121 0.934828 4 6 0 -1.533182 0.748155 0.191690 5 6 0 -2.504217 1.237608 -0.802566 6 6 0 -3.648238 0.579842 -1.071451 7 1 0 -1.366143 -1.897938 2.454909 8 1 0 -4.908066 -1.151906 -0.643983 9 1 0 -3.381623 -2.080950 1.095051 10 6 0 -1.118300 -0.999550 1.910008 11 6 0 -0.381443 1.410461 0.392350 12 1 0 -2.245757 2.164109 -1.315300 13 1 0 -4.362222 0.941688 -1.809384 14 1 0 0.372025 1.100149 1.101336 15 1 0 -0.112771 2.309814 -0.141176 16 1 0 -0.188447 -0.554673 2.232218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346691 0.000000 3 C 2.469021 1.473296 0.000000 4 C 2.874979 2.526466 1.487418 0.000000 5 C 2.437995 2.832292 2.526200 1.473437 0.000000 6 C 1.458213 2.437930 2.874678 2.469274 1.346752 7 H 4.043774 2.702261 2.136893 3.485953 4.662404 8 H 1.088691 2.133786 3.470365 3.962123 3.393142 9 H 2.129824 1.089998 2.187095 3.498090 3.922196 10 C 3.674312 2.441536 1.343490 2.485804 3.779379 11 C 4.217574 3.779715 2.485998 1.343658 2.442104 12 H 3.441651 3.922192 3.497865 2.187169 1.090000 13 H 2.183717 3.393038 3.961821 3.470622 2.133878 14 H 4.916752 4.217385 2.769542 2.140367 3.452029 15 H 4.877306 4.662835 3.486192 2.137088 2.702975 16 H 4.598881 3.451450 2.140176 2.769373 4.217224 6 7 8 9 10 6 C 0.000000 7 H 4.876738 0.000000 8 H 2.183769 4.764967 0.000000 9 H 3.441603 2.438210 2.493470 0.000000 10 C 4.217128 1.079557 4.572571 2.637463 0.000000 11 C 3.674860 4.021106 5.303775 4.656697 2.941836 12 H 2.129863 5.611455 4.305172 5.012037 4.656449 13 H 1.088692 5.934995 2.457487 4.305074 5.303331 14 H 4.599374 3.720473 5.999771 4.920296 2.698844 15 H 4.044470 5.100566 5.935585 5.611814 4.021236 16 H 4.916453 1.800256 5.559139 3.717398 1.079982 11 12 13 14 15 11 C 0.000000 12 H 2.638129 0.000000 13 H 4.573181 2.493562 0.000000 14 H 1.080124 3.718189 5.559721 0.000000 15 H 1.079662 2.439145 4.765765 1.800598 0.000000 16 H 2.698910 4.920283 5.999503 2.081216 3.720754 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 1.848725 0.728403 -0.020451 2 6 0 0.690636 1.415660 -0.029585 3 6 0 -0.620140 0.743772 0.002540 4 6 0 -0.620741 -0.743639 -0.002187 5 6 0 0.689941 -1.415994 0.030524 6 6 0 1.848395 -0.729257 0.019705 7 1 0 -1.760827 2.550316 0.041796 8 1 0 2.816072 1.227451 -0.041470 9 1 0 0.674918 2.505173 -0.058079 10 6 0 -1.749303 1.470823 0.039318 11 6 0 -1.750553 -1.469948 -0.039831 12 1 0 0.673767 -2.505455 0.060773 13 1 0 2.815560 -1.228683 0.040060 14 1 0 -2.739764 -1.037298 -0.070555 15 1 0 -1.762743 -2.549534 -0.043643 16 1 0 -2.738738 1.039104 0.070916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172402 2.3559189 1.3606943 ********************************************************************** 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 -- -1.08638 -1.00937 -0.98689 -0.89957 -0.83289 Alpha occ. eigenvalues -- -0.76408 -0.71661 -0.62558 -0.60215 -0.58936 Alpha occ. eigenvalues -- -0.52464 -0.52043 -0.50352 -0.48938 -0.48379 Alpha occ. eigenvalues -- -0.44510 -0.42337 -0.39630 -0.39484 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04201 0.04229 0.09822 0.14375 Alpha virt. eigenvalues -- 0.14649 0.15762 0.17105 0.19251 0.20048 Alpha virt. eigenvalues -- 0.20139 0.21487 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23028 0.23121 0.24278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937943 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853866 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849246 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366040 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365996 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853864 0.000000 0.000000 0.000000 14 H 0.000000 0.841751 0.000000 0.000000 15 H 0.000000 0.000000 0.843574 0.000000 16 H 0.000000 0.000000 0.000000 0.841771 Mulliken charges: 1 1 C -0.138149 2 C -0.169438 3 C 0.062057 4 C 0.062051 5 C -0.169436 6 C -0.138131 7 H 0.156416 8 H 0.146134 9 H 0.150754 10 C -0.366040 11 C -0.365996 12 H 0.150737 13 H 0.146136 14 H 0.158249 15 H 0.156426 16 H 0.158229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007985 2 C -0.018684 3 C 0.062057 4 C 0.062051 5 C -0.018699 6 C 0.008005 10 C -0.051396 11 C -0.051320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0001 Z= 0.0006 Tot= 0.2470 N-N= 1.866702089356D+02 E-N=-3.231376604047D+02 KE=-2.480821469025D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8|IA2514|23-Jan-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.9760607902,-0.6581570232,-0.3741163668|C,-3.149471 5858,-1.1575411003,0.5644687269|C,-1.8893189558,-0.4901205331,0.934827 8866|C,-1.5331822757,0.7481549342,0.1916900498|C,-2.5042168099,1.23760 84898,-0.8025659274|C,-3.64823791,0.5798423187,-1.0714514219|H,-1.3661 428896,-1.8979384226,2.454908571|H,-4.9080656301,-1.1519056855,-0.6439 832544|H,-3.3816231422,-2.0809502842,1.0950510105|C,-1.1182999036,-0.9 995504445,1.9100083084|C,-0.3814429198,1.4104614497,0.3923502905|H,-2. 2457572161,2.1641088943,-1.3153004612|H,-4.3622219157,0.9416884935,-1. 8093838487|H,0.3720251376,1.1001494193,1.1013360516|H,-0.1127711819,2. 3098135593,-0.1411762817|H,-0.1884470614,-0.5546727353,2.2322181866||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.087291|RMSD=4.065e-009|RMSF=4.0 48e-005|Dipole=-0.0827963,-0.0065195,-0.050419|PG=C01 [X(C8H8)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 15:23:23 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9760607902,-0.6581570232,-0.3741163668 C,0,-3.1494715858,-1.1575411003,0.5644687269 C,0,-1.8893189558,-0.4901205331,0.9348278866 C,0,-1.5331822757,0.7481549342,0.1916900498 C,0,-2.5042168099,1.2376084898,-0.8025659274 C,0,-3.64823791,0.5798423187,-1.0714514219 H,0,-1.3661428896,-1.8979384226,2.454908571 H,0,-4.9080656301,-1.1519056855,-0.6439832544 H,0,-3.3816231422,-2.0809502842,1.0950510105 C,0,-1.1182999036,-0.9995504445,1.9100083084 C,0,-0.3814429198,1.4104614497,0.3923502905 H,0,-2.2457572161,2.1641088943,-1.3153004612 H,0,-4.3622219157,0.9416884935,-1.8093838487 H,0,0.3720251376,1.1001494193,1.1013360516 H,0,-0.1127711819,2.3098135593,-0.1411762817 H,0,-0.1884470614,-0.5546727353,2.2322181866 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4733 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3437 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6724 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0082 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3195 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1549 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5123 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3326 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1507 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1032 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7457 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1219 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7498 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1277 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1612 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3279 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5105 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6734 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3148 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0118 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3786 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6746 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9468 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6662 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.3739 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9599 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1161 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9146 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8274 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0288 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.885 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.1249 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.1689 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.8212 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.0904 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.6662 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.1013 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1421 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 3.0202 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.7106 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.7295 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 3.5397 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.3412 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.5652 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9163 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.1773 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.2003 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 177.9986 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 177.538 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -2.2631 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.0731 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 179.9991 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -179.6499 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 0.2761 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.2306 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.759 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9785 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0319 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 -3.976061 -0.658157 -0.374116 2 6 0 -3.149472 -1.157541 0.564469 3 6 0 -1.889319 -0.490121 0.934828 4 6 0 -1.533182 0.748155 0.191690 5 6 0 -2.504217 1.237608 -0.802566 6 6 0 -3.648238 0.579842 -1.071451 7 1 0 -1.366143 -1.897938 2.454909 8 1 0 -4.908066 -1.151906 -0.643983 9 1 0 -3.381623 -2.080950 1.095051 10 6 0 -1.118300 -0.999550 1.910008 11 6 0 -0.381443 1.410461 0.392350 12 1 0 -2.245757 2.164109 -1.315300 13 1 0 -4.362222 0.941688 -1.809384 14 1 0 0.372025 1.100149 1.101336 15 1 0 -0.112771 2.309814 -0.141176 16 1 0 -0.188447 -0.554673 2.232218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346691 0.000000 3 C 2.469021 1.473296 0.000000 4 C 2.874979 2.526466 1.487418 0.000000 5 C 2.437995 2.832292 2.526200 1.473437 0.000000 6 C 1.458213 2.437930 2.874678 2.469274 1.346752 7 H 4.043774 2.702261 2.136893 3.485953 4.662404 8 H 1.088691 2.133786 3.470365 3.962123 3.393142 9 H 2.129824 1.089998 2.187095 3.498090 3.922196 10 C 3.674312 2.441536 1.343490 2.485804 3.779379 11 C 4.217574 3.779715 2.485998 1.343658 2.442104 12 H 3.441651 3.922192 3.497865 2.187169 1.090000 13 H 2.183717 3.393038 3.961821 3.470622 2.133878 14 H 4.916752 4.217385 2.769542 2.140367 3.452029 15 H 4.877306 4.662835 3.486192 2.137088 2.702975 16 H 4.598881 3.451450 2.140176 2.769373 4.217224 6 7 8 9 10 6 C 0.000000 7 H 4.876738 0.000000 8 H 2.183769 4.764967 0.000000 9 H 3.441603 2.438210 2.493470 0.000000 10 C 4.217128 1.079557 4.572571 2.637463 0.000000 11 C 3.674860 4.021106 5.303775 4.656697 2.941836 12 H 2.129863 5.611455 4.305172 5.012037 4.656449 13 H 1.088692 5.934995 2.457487 4.305074 5.303331 14 H 4.599374 3.720473 5.999771 4.920296 2.698844 15 H 4.044470 5.100566 5.935585 5.611814 4.021236 16 H 4.916453 1.800256 5.559139 3.717398 1.079982 11 12 13 14 15 11 C 0.000000 12 H 2.638129 0.000000 13 H 4.573181 2.493562 0.000000 14 H 1.080124 3.718189 5.559721 0.000000 15 H 1.079662 2.439145 4.765765 1.800598 0.000000 16 H 2.698910 4.920283 5.999503 2.081216 3.720754 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 1.848725 0.728403 -0.020451 2 6 0 0.690636 1.415660 -0.029585 3 6 0 -0.620140 0.743772 0.002540 4 6 0 -0.620741 -0.743639 -0.002187 5 6 0 0.689941 -1.415994 0.030524 6 6 0 1.848395 -0.729257 0.019705 7 1 0 -1.760827 2.550316 0.041796 8 1 0 2.816072 1.227451 -0.041470 9 1 0 0.674918 2.505173 -0.058079 10 6 0 -1.749303 1.470823 0.039318 11 6 0 -1.750553 -1.469948 -0.039831 12 1 0 0.673767 -2.505455 0.060773 13 1 0 2.815560 -1.228683 0.040060 14 1 0 -2.739764 -1.037298 -0.070555 15 1 0 -1.762743 -2.549534 -0.043643 16 1 0 -2.738738 1.039104 0.070916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2172402 2.3559189 1.3606943 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 186.6702089356 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\xylylene_PM6_2.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) = 0.872909805617E-01 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.18D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.96D-08 Max=2.96D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.10D-09 Max=6.63D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00937 -0.98689 -0.89957 -0.83289 Alpha occ. eigenvalues -- -0.76408 -0.71661 -0.62558 -0.60215 -0.58936 Alpha occ. eigenvalues -- -0.52464 -0.52043 -0.50352 -0.48938 -0.48379 Alpha occ. eigenvalues -- -0.44510 -0.42337 -0.39630 -0.39484 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04201 0.04229 0.09822 0.14375 Alpha virt. eigenvalues -- 0.14649 0.15762 0.17105 0.19251 0.20048 Alpha virt. eigenvalues -- 0.20139 0.21487 0.21791 0.22061 0.22225 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23028 0.23121 0.24278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937943 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853866 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849246 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366040 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365996 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853864 0.000000 0.000000 0.000000 14 H 0.000000 0.841751 0.000000 0.000000 15 H 0.000000 0.000000 0.843574 0.000000 16 H 0.000000 0.000000 0.000000 0.841771 Mulliken charges: 1 1 C -0.138149 2 C -0.169438 3 C 0.062057 4 C 0.062051 5 C -0.169436 6 C -0.138131 7 H 0.156416 8 H 0.146134 9 H 0.150754 10 C -0.366040 11 C -0.365996 12 H 0.150737 13 H 0.146136 14 H 0.158249 15 H 0.156426 16 H 0.158229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007985 2 C -0.018684 3 C 0.062057 4 C 0.062051 5 C -0.018699 6 C 0.008005 10 C -0.051396 11 C -0.051320 APT charges: 1 1 C -0.153209 2 C -0.193648 3 C 0.072169 4 C 0.072162 5 C -0.193653 6 C -0.153186 7 H 0.221108 8 H 0.178355 9 H 0.172906 10 C -0.463338 11 C -0.463274 12 H 0.172884 13 H 0.178356 14 H 0.165599 15 H 0.221117 16 H 0.165603 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025146 2 C -0.020742 3 C 0.072169 4 C 0.072162 5 C -0.020769 6 C 0.025170 10 C -0.076626 11 C -0.076558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0001 Z= 0.0006 Tot= 0.2470 N-N= 1.866702089356D+02 E-N=-3.231376604018D+02 KE=-2.480821469084D+01 Exact polarizability: 107.286 0.008 101.836 -0.010 0.761 13.116 Approx polarizability: 84.729 0.000 65.435 -0.011 0.235 8.481 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 --- -5.2715 -2.2199 -0.6539 0.0266 0.0635 0.2245 Low frequencies --- 10.8262 194.3284 337.0484 Diagonal vibrational polarizability: 2.8054963 2.6630434 10.7950924 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 -- 9.6035 194.3284 337.0483 Red. masses -- 3.1298 3.1748 2.5186 Frc consts -- 0.0002 0.0706 0.1686 IR Inten -- 0.0004 0.8154 0.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.01 -0.16 -0.02 0.00 0.01 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 -0.01 -0.16 -0.02 0.00 -0.01 7 1 -0.01 0.00 -0.25 -0.02 0.00 -0.22 0.36 0.24 0.00 8 1 0.00 0.01 0.24 0.00 -0.01 -0.34 -0.03 0.01 0.02 9 1 0.01 0.01 0.35 0.00 0.01 0.40 -0.02 -0.03 0.00 10 6 -0.01 0.00 -0.23 -0.01 0.00 -0.13 0.09 0.23 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 -0.01 -0.35 0.00 0.01 0.40 -0.02 0.03 0.00 13 1 0.00 -0.01 -0.24 0.00 -0.01 -0.34 -0.03 -0.01 -0.02 14 1 -0.01 0.00 0.40 0.02 0.00 -0.28 -0.01 -0.49 -0.01 15 1 -0.01 0.00 0.25 0.02 0.00 -0.22 0.36 -0.24 0.00 16 1 -0.01 0.00 -0.41 -0.02 0.00 -0.28 -0.01 0.49 0.01 4 5 6 A A A Frequencies -- 386.4469 409.9354 420.1647 Red. masses -- 2.0962 2.2903 2.9328 Frc consts -- 0.1844 0.2268 0.3050 IR Inten -- 0.0013 9.0188 2.3262 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 -0.02 -0.11 0.07 0.02 -0.02 3 6 0.00 0.00 -0.10 -0.01 -0.02 0.20 -0.02 0.18 0.03 4 6 0.00 0.00 0.10 0.01 -0.02 0.20 0.02 0.18 0.03 5 6 0.00 0.00 0.09 0.02 -0.02 -0.11 -0.07 0.02 -0.02 6 6 0.00 -0.01 -0.17 0.01 0.01 0.04 0.00 -0.12 0.01 7 1 -0.01 -0.01 -0.13 0.05 0.02 -0.47 -0.47 -0.05 -0.05 8 1 0.00 0.02 0.58 -0.02 0.03 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 -0.04 -0.02 -0.44 0.21 0.02 -0.09 10 6 0.00 -0.01 0.03 0.01 0.02 -0.06 -0.17 -0.03 0.00 11 6 0.00 0.01 -0.03 -0.01 0.02 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.04 -0.03 -0.44 -0.21 0.02 -0.09 13 1 0.00 -0.02 -0.58 0.02 0.03 -0.02 -0.04 -0.18 0.00 14 1 0.01 0.01 -0.30 0.01 0.07 0.12 0.06 -0.31 0.03 15 1 -0.01 0.01 0.12 -0.05 0.03 -0.47 0.47 -0.05 -0.06 16 1 0.01 -0.01 0.30 -0.01 0.08 0.12 -0.06 -0.31 0.02 7 8 9 A A A Frequencies -- 474.5379 553.7545 576.9446 Red. masses -- 4.6538 6.7425 1.0724 Frc consts -- 0.6174 1.2182 0.2103 IR Inten -- 0.5316 0.8545 12.2798 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 -0.28 0.02 -0.01 0.00 0.00 0.01 2 6 0.17 0.11 -0.02 -0.05 0.35 0.00 0.00 0.00 -0.02 3 6 0.19 -0.01 0.04 0.16 0.02 -0.01 0.00 0.00 0.05 4 6 -0.19 -0.01 0.04 0.16 -0.02 0.01 0.00 0.00 0.05 5 6 -0.17 0.11 -0.02 -0.05 -0.35 0.00 0.00 0.00 -0.02 6 6 -0.17 0.11 0.00 -0.28 -0.02 0.01 0.00 0.00 0.01 7 1 -0.13 -0.18 -0.09 0.16 -0.02 -0.06 0.01 0.00 0.44 8 1 0.24 -0.04 -0.01 -0.15 -0.20 -0.02 0.00 0.00 -0.11 9 1 0.08 0.10 -0.07 -0.04 0.33 0.04 0.00 -0.01 -0.25 10 6 0.11 -0.17 -0.01 0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 -0.17 -0.01 0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 0.10 -0.07 -0.04 -0.33 -0.04 0.00 -0.01 -0.24 13 1 -0.24 -0.04 -0.01 -0.15 0.20 0.02 0.00 0.00 -0.11 14 1 -0.20 -0.40 0.02 0.17 0.03 -0.06 0.02 0.00 -0.48 15 1 0.13 -0.18 -0.09 0.16 0.02 0.06 -0.01 0.00 0.43 16 1 0.20 -0.40 0.02 0.17 -0.03 0.05 -0.02 0.00 -0.49 10 11 12 A A A Frequencies -- 595.6396 707.6882 805.3357 Red. masses -- 1.1218 2.6634 1.2747 Frc consts -- 0.2345 0.7859 0.4871 IR Inten -- 0.0214 0.0200 72.2802 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 -0.02 -0.01 0.05 2 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 0.01 0.07 3 6 0.00 0.00 0.03 0.01 0.00 0.26 0.01 0.00 -0.06 4 6 0.00 0.00 -0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 5 6 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 0.01 0.07 6 6 -0.01 0.00 -0.04 0.00 0.00 -0.07 0.02 -0.01 0.05 7 1 0.02 0.00 0.45 -0.01 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 -0.02 -0.02 -0.59 9 1 0.00 0.00 -0.20 -0.01 -0.01 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 12 1 0.00 0.00 0.21 -0.01 0.01 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.02 -0.02 -0.59 14 1 -0.01 0.00 0.49 0.00 -0.01 -0.08 -0.02 -0.01 0.16 15 1 0.02 0.00 -0.46 -0.01 0.00 0.43 0.00 0.00 -0.06 16 1 -0.01 0.00 -0.47 0.00 0.01 0.08 0.02 -0.01 0.16 13 14 15 A A A Frequencies -- 817.7941 836.8724 895.7344 Red. masses -- 5.7459 3.4507 1.5252 Frc consts -- 2.2641 1.4239 0.7210 IR Inten -- 2.6555 0.7484 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.16 0.01 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.22 0.02 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 -0.02 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 -0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.22 0.02 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.16 0.01 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.01 0.06 -0.01 -0.49 0.13 0.01 -0.01 0.00 -0.06 8 1 0.33 0.05 -0.13 0.14 -0.11 0.00 0.00 0.01 0.39 9 1 -0.09 -0.21 -0.07 0.26 0.15 -0.02 0.01 0.01 0.56 10 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 -0.21 -0.07 0.26 -0.15 0.02 0.01 -0.02 -0.56 13 1 -0.33 0.05 -0.13 0.14 0.11 0.00 0.00 -0.01 -0.39 14 1 0.21 0.22 0.06 -0.03 0.11 0.00 0.00 0.00 0.10 15 1 0.02 0.06 -0.01 -0.49 -0.13 -0.01 -0.01 0.00 0.06 16 1 -0.21 0.22 0.05 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.9458 954.3638 958.8945 Red. masses -- 1.5669 1.5638 1.4500 Frc consts -- 0.8366 0.8392 0.7855 IR Inten -- 5.9611 2.6786 0.0449 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.08 2 6 0.05 0.08 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.11 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 -0.07 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.08 7 1 0.44 -0.04 -0.01 -0.41 0.04 0.01 0.02 0.00 -0.02 8 1 0.08 -0.06 0.01 -0.08 0.16 -0.03 0.00 -0.02 -0.42 9 1 0.06 0.07 0.00 -0.11 -0.08 0.03 0.01 0.02 0.54 10 6 -0.09 -0.09 0.00 0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.08 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 -0.07 0.00 0.11 -0.09 0.03 -0.01 0.02 0.54 13 1 0.08 0.05 -0.01 0.08 0.17 -0.03 0.00 -0.02 -0.42 14 1 -0.26 -0.43 -0.01 -0.26 -0.43 -0.01 0.02 0.02 -0.10 15 1 0.41 0.04 0.01 0.44 0.04 0.01 -0.02 0.00 -0.02 16 1 -0.28 0.46 0.01 0.24 -0.40 -0.01 -0.02 0.02 -0.10 19 20 21 A A A Frequencies -- 983.7498 1029.4207 1037.0308 Red. masses -- 1.6672 1.3923 1.3612 Frc consts -- 0.9506 0.8693 0.8625 IR Inten -- 0.0001 0.1736 187.6351 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 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 -0.01 0.00 -0.50 -0.01 0.00 -0.48 8 1 0.00 0.01 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 -0.01 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.01 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 -0.02 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.01 0.00 -0.07 -0.02 0.00 0.48 0.02 0.00 -0.50 15 1 0.00 0.00 -0.05 -0.01 0.00 0.48 0.02 0.00 -0.50 16 1 0.00 0.00 0.07 -0.02 0.00 -0.50 -0.02 0.00 -0.48 22 23 24 A A A Frequencies -- 1099.0947 1163.6056 1194.4987 Red. masses -- 1.8778 1.4181 1.0637 Frc consts -- 1.3365 1.1313 0.8943 IR Inten -- 3.3485 16.1357 3.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 0.01 0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 -0.01 0.04 0.00 0.00 8 1 0.03 -0.34 0.01 -0.26 0.50 -0.01 -0.29 0.56 -0.01 9 1 0.58 -0.06 -0.01 0.31 -0.05 0.00 0.30 0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 0.01 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.34 -0.01 0.26 0.50 -0.01 -0.29 -0.56 0.01 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 -0.01 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 -- 1267.9940 1315.0213 1330.3524 Red. masses -- 1.3563 1.2512 1.1730 Frc consts -- 1.2849 1.2748 1.2231 IR Inten -- 0.0131 7.3809 33.0989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.14 -0.02 -0.01 0.43 0.01 -0.01 0.44 0.02 -0.01 8 1 0.00 -0.04 0.00 0.17 -0.33 0.01 0.06 -0.04 0.00 9 1 -0.67 -0.04 0.01 0.16 -0.02 0.00 0.21 0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.67 -0.04 0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 0.01 0.06 0.04 0.00 14 1 0.04 0.08 0.00 -0.14 -0.34 -0.01 0.18 0.46 0.01 15 1 -0.14 -0.02 -0.01 -0.43 0.01 -0.01 0.44 -0.02 0.01 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 -0.01 28 29 30 A A A Frequencies -- 1354.7080 1378.1284 1414.9833 Red. masses -- 1.5149 1.7701 6.0185 Frc consts -- 1.6381 1.9807 7.0998 IR Inten -- 2.0898 4.0812 23.3070 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 -0.01 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.01 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 -0.01 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.01 7 1 0.34 0.04 -0.01 -0.34 -0.04 0.01 0.23 0.02 -0.01 8 1 -0.15 0.32 -0.01 0.12 -0.12 0.00 0.24 -0.36 0.01 9 1 -0.20 0.03 0.00 0.53 0.03 -0.01 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.01 0.08 0.06 0.00 13 1 0.15 0.32 -0.01 0.12 0.12 0.00 0.24 0.36 -0.01 14 1 -0.15 -0.41 -0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 -0.34 0.04 -0.01 -0.34 0.04 -0.01 0.23 -0.02 0.01 16 1 0.15 -0.41 -0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.9095 1748.4188 1749.0550 Red. masses -- 10.1068 9.5937 9.6038 Frc consts -- 17.5328 17.2793 17.3101 IR Inten -- 0.3082 1.1053 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 -0.01 0.10 -0.03 0.00 -0.25 0.18 0.00 2 6 0.40 -0.18 0.00 -0.11 0.03 0.00 0.21 -0.13 0.00 3 6 -0.14 0.08 0.00 0.01 -0.07 0.00 0.48 -0.35 -0.01 4 6 -0.14 -0.08 0.00 0.48 0.34 0.02 0.04 0.09 0.00 5 6 0.40 0.18 0.00 0.21 0.13 0.00 -0.10 -0.03 0.00 6 6 -0.31 -0.30 0.01 -0.25 -0.18 0.00 0.10 0.02 0.00 7 1 0.01 -0.06 0.00 -0.04 0.01 0.00 0.01 0.25 0.00 8 1 -0.22 0.05 0.00 -0.03 0.14 0.00 -0.09 -0.13 0.00 9 1 -0.04 -0.16 0.01 0.05 0.03 0.00 0.10 -0.13 0.00 10 6 0.07 -0.06 0.00 -0.01 0.02 0.00 -0.42 0.27 0.01 11 6 0.07 0.06 0.00 -0.42 -0.27 -0.01 -0.03 -0.03 0.00 12 1 -0.04 0.17 -0.01 0.10 0.13 0.00 0.06 -0.02 0.00 13 1 -0.22 -0.05 0.00 -0.09 0.14 0.00 -0.03 -0.13 0.00 14 1 0.03 -0.01 0.00 -0.24 0.13 -0.01 -0.02 0.00 0.00 15 1 0.01 0.06 0.00 0.01 -0.25 0.00 -0.04 -0.02 0.00 16 1 0.03 0.01 0.00 0.00 0.00 0.00 -0.24 -0.13 0.01 34 35 36 A A A Frequencies -- 1766.1181 2726.5812 2726.9827 Red. masses -- 9.7948 1.0949 1.0949 Frc consts -- 18.0005 4.7959 4.7973 IR Inten -- 0.0373 40.3820 40.3509 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 -0.35 0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.30 -0.12 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.29 -0.11 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.13 0.00 0.00 -0.01 0.00 -0.05 0.66 0.00 8 1 0.04 0.20 -0.01 -0.01 -0.01 0.00 0.03 0.02 0.00 9 1 0.11 0.15 -0.01 0.00 0.02 0.00 0.00 -0.11 0.00 10 6 -0.19 0.12 0.01 0.00 0.00 0.00 -0.05 -0.07 0.00 11 6 0.18 0.12 0.01 -0.05 0.07 0.00 0.00 0.00 0.00 12 1 -0.10 0.15 -0.01 0.00 0.11 0.00 0.00 -0.01 0.00 13 1 -0.04 0.20 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.00 14 1 0.10 -0.04 0.00 0.69 -0.25 0.02 0.01 0.00 0.00 15 1 -0.02 0.12 0.00 -0.05 -0.66 0.00 0.00 -0.01 0.00 16 1 -0.10 -0.05 0.00 0.00 -0.01 0.00 0.69 0.25 -0.02 37 38 39 A A A Frequencies -- 2745.0378 2748.6712 2755.6425 Red. masses -- 1.0700 1.0692 1.0734 Frc consts -- 4.7504 4.7596 4.8022 IR Inten -- 95.1962 39.8119 99.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.40 -0.20 0.01 -0.32 -0.16 0.01 0.48 0.24 -0.01 9 1 -0.01 0.54 -0.01 -0.01 0.61 -0.02 -0.01 0.45 -0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.54 -0.02 -0.01 -0.60 0.02 0.01 0.44 -0.01 13 1 0.40 -0.20 0.01 -0.32 0.16 -0.01 -0.49 0.25 -0.01 14 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 15 1 0.01 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4393 2781.5158 2788.3724 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8638 4.8062 4.8308 IR Inten -- 190.3521 238.8827 115.1982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.06 0.00 -0.01 0.50 0.00 -0.01 0.54 0.00 8 1 0.54 0.27 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 -0.01 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.03 0.03 0.00 12 1 -0.01 -0.35 0.01 0.00 0.03 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 0.01 -0.04 0.02 0.00 0.06 -0.03 0.00 14 1 0.07 -0.03 0.00 0.45 -0.20 0.01 -0.41 0.18 -0.01 15 1 0.00 0.06 0.00 0.01 0.54 0.00 -0.01 -0.50 0.00 16 1 0.07 0.03 0.00 -0.42 -0.18 0.01 -0.44 -0.19 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.95941 766.045551326.33849 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 -0.00021 Z 0.00000 0.00021 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15440 0.11307 0.06530 Rotational constants (GHZ): 3.21724 2.35592 1.36069 Zero-point vibrational energy 325817.1 (Joules/Mol) 77.87215 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.82 279.59 484.94 556.01 589.80 (Kelvin) 604.52 682.75 796.73 830.09 856.99 1018.20 1158.70 1176.62 1204.07 1288.76 1369.64 1373.11 1379.63 1415.39 1481.10 1492.05 1581.35 1674.17 1718.62 1824.36 1892.02 1914.08 1949.12 1982.82 2035.84 2468.81 2515.58 2516.50 2541.05 3922.94 3923.51 3949.49 3954.72 3964.75 3977.41 4001.98 4011.84 Zero-point correction= 0.124097 (Hartree/Particle) Thermal correction to Energy= 0.131222 Thermal correction to Enthalpy= 0.132166 Thermal correction to Gibbs Free Energy= 0.091237 Sum of electronic and zero-point Energies= 0.211388 Sum of electronic and thermal Energies= 0.218513 Sum of electronic and thermal Enthalpies= 0.219457 Sum of electronic and thermal Free Energies= 0.178528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.343 27.501 86.141 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.565 21.539 18.469 Vibration 1 0.593 1.987 8.091 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.602 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.774 1.449 0.927 Vibration 6 0.783 1.426 0.891 Vibration 7 0.831 1.307 0.725 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.081 0.491 Vibration 10 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.108084D-41 -41.966238 -96.630834 Total V=0 0.130131D+16 15.114379 34.802145 Vib (Bot) 0.958513D-55 -55.018402 -126.684552 Vib (Bot) 1 0.215762D+02 1.333974 3.071589 Vib (Bot) 2 0.102827D+01 0.012107 0.027878 Vib (Bot) 3 0.551940D+00 -0.258108 -0.594316 Vib (Bot) 4 0.465747D+00 -0.331850 -0.764113 Vib (Bot) 5 0.431606D+00 -0.364912 -0.840241 Vib (Bot) 6 0.417854D+00 -0.378976 -0.872624 Vib (Bot) 7 0.354088D+00 -0.450889 -1.038211 Vib (Bot) 8 0.282375D+00 -0.549174 -1.264519 Vib (Bot) 9 0.264927D+00 -0.576874 -1.328301 Vib (Bot) 10 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.115403D+03 2.062216 4.748427 Vib (V=0) 1 0.220820D+02 1.344038 3.094761 Vib (V=0) 2 0.164339D+01 0.215741 0.496761 Vib (V=0) 3 0.124474D+01 0.095079 0.218927 Vib (V=0) 4 0.118332D+01 0.073101 0.168320 Vib (V=0) 5 0.116052D+01 0.064652 0.148866 Vib (V=0) 6 0.115161D+01 0.061307 0.141165 Vib (V=0) 7 0.111268D+01 0.046371 0.106773 Vib (V=0) 8 0.107423D+01 0.031096 0.071601 Vib (V=0) 9 0.106585D+01 0.027696 0.063773 Vib (V=0) 10 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270251D+06 5.431767 12.507105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067643 0.000016783 -0.000034601 2 6 -0.000018779 -0.000074899 -0.000000237 3 6 0.000045183 0.000051346 -0.000003677 4 6 0.000053092 0.000072230 0.000022529 5 6 0.000053889 0.000026040 -0.000023656 6 6 0.000005185 0.000013211 -0.000005533 7 1 0.000008889 0.000034106 0.000008160 8 1 0.000004342 0.000002367 -0.000009472 9 1 -0.000019386 -0.000022639 -0.000008882 10 6 0.000077932 -0.000021768 0.000098275 11 6 -0.000077559 -0.000034915 0.000005421 12 1 -0.000007494 0.000000167 -0.000028655 13 1 -0.000001181 0.000011316 0.000016369 14 1 -0.000050896 0.000041121 -0.000080894 15 1 -0.000010228 -0.000078767 0.000057365 16 1 0.000004653 -0.000035700 -0.000012512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098275 RMS 0.000040476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157345 RMS 0.000038947 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 --- 0.00005 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02120 0.02311 0.02338 0.02894 Eigenvalues --- 0.03046 0.04438 0.04449 0.08568 0.08591 Eigenvalues --- 0.10410 0.10597 0.10774 0.10934 0.11209 Eigenvalues --- 0.11223 0.14611 0.14735 0.15345 0.16549 Eigenvalues --- 0.18498 0.26236 0.26377 0.26895 0.26942 Eigenvalues --- 0.27528 0.27956 0.28031 0.28081 0.37876 Eigenvalues --- 0.38733 0.39902 0.42597 0.66347 0.71801 Eigenvalues --- 0.75018 0.76605 Angle between quadratic step and forces= 88.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01851730 RMS(Int)= 0.00007908 Iteration 2 RMS(Cart)= 0.00013590 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54488 0.00009 0.00000 0.00011 0.00012 2.54500 R2 2.75562 0.00003 0.00000 -0.00005 -0.00003 2.75559 R3 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R4 2.78413 0.00012 0.00000 0.00023 0.00022 2.78435 R5 2.05980 0.00002 0.00000 0.00006 0.00006 2.05986 R6 2.81081 0.00003 0.00000 0.00007 0.00005 2.81087 R7 2.53883 0.00013 0.00000 0.00019 0.00019 2.53902 R8 2.78439 0.00000 0.00000 -0.00004 -0.00005 2.78435 R9 2.53915 -0.00016 0.00000 -0.00013 -0.00013 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00001 2.54500 R11 2.05980 0.00001 0.00000 0.00006 0.00006 2.05986 R12 2.05733 -0.00001 0.00000 -0.00001 -0.00001 2.05732 R13 2.04007 -0.00003 0.00000 -0.00011 -0.00011 2.03996 R14 2.04087 -0.00001 0.00000 -0.00005 -0.00005 2.04082 R15 2.04114 -0.00010 0.00000 -0.00032 -0.00032 2.04082 R16 2.04026 -0.00010 0.00000 -0.00031 -0.00031 2.03996 A1 2.10613 0.00001 0.00000 0.00010 0.00008 2.10621 A2 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12943 A3 2.04761 -0.00001 0.00000 -0.00007 -0.00007 2.04754 A4 2.13200 -0.00002 0.00000 0.00018 0.00013 2.13214 A5 2.12079 -0.00001 0.00000 -0.00028 -0.00026 2.12052 A6 2.03039 0.00003 0.00000 0.00011 0.00013 2.03052 A7 2.04466 -0.00005 0.00000 0.00009 0.00001 2.04468 A8 2.09620 0.00006 0.00000 -0.00007 -0.00003 2.09616 A9 2.14232 -0.00001 0.00000 -0.00001 0.00002 2.14234 A10 2.04416 0.00007 0.00000 0.00059 0.00051 2.04468 A11 2.14239 -0.00002 0.00000 -0.00008 -0.00005 2.14234 A12 2.09662 -0.00004 0.00000 -0.00049 -0.00046 2.09617 A13 2.13212 -0.00002 0.00000 0.00007 0.00003 2.13214 A14 2.03031 0.00003 0.00000 0.00019 0.00022 2.03052 A15 2.12076 -0.00001 0.00000 -0.00026 -0.00024 2.12052 A16 2.10615 0.00002 0.00000 0.00008 0.00006 2.10621 A17 2.04753 0.00000 0.00000 0.00001 0.00002 2.04754 A18 2.12951 -0.00001 0.00000 -0.00009 -0.00008 2.12943 A19 2.15336 0.00001 0.00000 0.00006 0.00006 2.15342 A20 2.15853 0.00001 0.00000 0.00014 0.00014 2.15867 A21 1.97129 -0.00002 0.00000 -0.00020 -0.00020 1.97110 A22 2.15838 0.00002 0.00000 0.00028 0.00028 2.15867 A23 2.15328 0.00001 0.00000 0.00014 0.00014 2.15342 A24 1.97152 -0.00003 0.00000 -0.00042 -0.00042 1.97110 D1 0.00203 0.00001 0.00000 -0.00061 -0.00061 0.00142 D2 3.14010 0.00001 0.00000 0.00109 0.00109 3.14119 D3 -3.13858 0.00000 0.00000 -0.00139 -0.00139 -3.13997 D4 -0.00050 0.00000 0.00000 0.00030 0.00030 -0.00020 D5 0.01545 0.00000 0.00000 -0.00723 -0.00723 0.00821 D6 -3.12632 0.00000 0.00000 -0.00725 -0.00725 -3.13357 D7 -3.12709 0.00001 0.00000 -0.00648 -0.00648 -3.13357 D8 0.01433 0.00001 0.00000 -0.00651 -0.00650 0.00783 D9 -0.03648 -0.00001 0.00000 0.01712 0.01712 -0.01937 D10 3.10086 -0.00001 0.00000 0.01911 0.01911 3.11997 D11 3.10845 -0.00001 0.00000 0.01551 0.01550 3.12396 D12 -0.03739 0.00000 0.00000 0.01750 0.01750 -0.01989 D13 0.05271 0.00000 0.00000 -0.02537 -0.02537 0.02734 D14 -3.08418 0.00000 0.00000 -0.02775 -0.02775 -3.11193 D15 -3.08451 0.00000 0.00000 -0.02742 -0.02742 -3.11194 D16 0.06178 0.00000 0.00000 -0.02980 -0.02980 0.03198 D17 0.00595 -0.00002 0.00000 -0.00339 -0.00339 0.00256 D18 -3.13400 -0.00003 0.00000 -0.00428 -0.00428 -3.13828 D19 -3.14013 -0.00002 0.00000 -0.00128 -0.00128 -3.14141 D20 0.00309 -0.00002 0.00000 -0.00217 -0.00217 0.00093 D21 -0.03840 0.00001 0.00000 0.01903 0.01903 -0.01937 D22 3.10666 0.00001 0.00000 0.01729 0.01729 3.12395 D23 3.09862 0.00001 0.00000 0.02134 0.02134 3.11996 D24 -0.03950 0.00000 0.00000 0.01960 0.01960 -0.01990 D25 0.00128 0.00001 0.00000 -0.00035 -0.00035 0.00093 D26 3.14158 0.00000 0.00000 0.00019 0.00019 -3.14142 D27 -3.13548 0.00001 0.00000 -0.00280 -0.00280 -3.13828 D28 0.00482 0.00000 0.00000 -0.00226 -0.00226 0.00256 D29 0.00402 -0.00002 0.00000 -0.00261 -0.00260 0.00142 D30 -3.13739 -0.00001 0.00000 -0.00258 -0.00258 -3.13997 D31 -3.14122 -0.00001 0.00000 -0.00077 -0.00077 3.14119 D32 0.00056 -0.00001 0.00000 -0.00075 -0.00075 -0.00020 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.045146 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-4.104571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8|IA2514|23-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.9760607902,-0.6581570232,-0.3741163668|C,-3.1 494715858,-1.1575411003,0.5644687269|C,-1.8893189558,-0.4901205331,0.9 348278866|C,-1.5331822757,0.7481549342,0.1916900498|C,-2.5042168099,1. 2376084898,-0.8025659274|C,-3.64823791,0.5798423187,-1.0714514219|H,-1 .3661428896,-1.8979384226,2.454908571|H,-4.9080656301,-1.1519056855,-0 .6439832544|H,-3.3816231422,-2.0809502842,1.0950510105|C,-1.1182999036 ,-0.9995504445,1.9100083084|C,-0.3814429198,1.4104614497,0.3923502905| H,-2.2457572161,2.1641088943,-1.3153004612|H,-4.3622219157,0.941688493 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 15:23:26 2017.