Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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 01-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30412 0.84824 0.53042 C -1.35646 -0.67877 0.55862 C -0.05513 -1.45477 0.31626 C 1.10642 -0.7838 0.08379 C 1.15957 0.76686 0.05515 C 0.04697 1.52388 0.26125 H -0.06058 -2.52467 0.32999 H 2.00531 -1.33963 -0.08339 H 2.09419 1.25331 -0.13127 H 0.11479 2.59142 0.2355 C -2.52162 -1.33045 0.79156 H -2.54228 -2.40012 0.80823 H -3.42093 -0.77532 0.95882 C -2.42165 1.5863 0.73769 H -3.35663 1.10057 0.92418 H -2.36901 2.65476 0.71487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 estimate D2E/DX2 ! ! R2 R(1,6) 1.5344 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(2,3) 1.5344 estimate D2E/DX2 ! ! R5 R(2,11) 1.3552 estimate D2E/DX2 ! ! R6 R(3,4) 1.3614 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5518 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.3614 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.2546 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.8727 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.8727 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.2546 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.8727 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.8727 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0871 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.9564 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.9564 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.6583 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1709 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.1709 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6583 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.1709 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1709 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0871 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9564 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9564 estimate D2E/DX2 ! ! A19 A(2,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(2,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.9999 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 0.0001 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 0.0001 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D11 D(6,1,14,15) -180.0 estimate D2E/DX2 ! ! D12 D(6,1,14,16) -0.0001 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 179.9999 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 179.9998 estimate D2E/DX2 ! ! D16 D(11,2,3,7) -0.0001 estimate D2E/DX2 ! ! D17 D(1,2,11,12) -179.9999 estimate D2E/DX2 ! ! D18 D(1,2,11,13) 0.0002 estimate D2E/DX2 ! ! D19 D(3,2,11,12) 0.0001 estimate D2E/DX2 ! ! D20 D(3,2,11,13) -179.9998 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -179.9998 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -179.9998 estimate D2E/DX2 ! ! D24 D(7,3,4,8) 0.0001 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0003 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 179.9998 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 179.9998 estimate D2E/DX2 ! ! D28 D(8,4,5,9) -0.0002 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0002 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.9999 estimate D2E/DX2 ! ! D31 D(9,5,6,1) -179.9998 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304116 0.848243 0.530417 2 6 0 -1.356458 -0.678768 0.558620 3 6 0 -0.055127 -1.454771 0.316263 4 6 0 1.106419 -0.783799 0.083787 5 6 0 1.159572 0.766858 0.055150 6 6 0 0.046973 1.523881 0.261249 7 1 0 -0.060579 -2.524669 0.329989 8 1 0 2.005311 -1.339628 -0.083389 9 1 0 2.094191 1.253308 -0.131271 10 1 0 0.114786 2.591419 0.235497 11 6 0 -2.521625 -1.330451 0.791564 12 1 0 -2.542278 -2.400122 0.808226 13 1 0 -3.420931 -0.775317 0.958821 14 6 0 -2.421646 1.586301 0.737695 15 1 0 -3.356629 1.100575 0.924181 16 1 0 -2.369011 2.654762 0.714866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528168 0.000000 3 C 2.628633 1.534399 0.000000 4 C 2.945118 2.510431 1.361410 0.000000 5 C 2.510431 2.945118 2.545448 1.551832 0.000000 6 C 1.534399 2.628633 2.980909 2.545448 1.361410 7 H 3.600429 2.266920 1.070000 2.110243 3.521143 8 H 4.014455 3.485743 2.101995 1.070000 2.274148 9 H 3.485743 4.014455 3.486194 2.274148 1.070000 10 H 2.266920 3.600429 4.050561 3.521143 2.110243 11 C 2.509429 1.355200 2.514951 3.736640 4.300258 12 H 3.487420 2.105120 2.705853 4.055897 4.929561 13 H 2.701922 2.105120 3.493304 4.611145 4.916902 14 C 1.355200 2.509429 3.876356 4.300258 3.736640 15 H 2.105120 2.701922 4.218919 4.916902 4.611145 16 H 2.105120 3.487420 4.732991 4.929561 4.055897 6 7 8 9 10 6 C 0.000000 7 H 4.050561 0.000000 8 H 3.486194 2.417251 0.000000 9 H 2.101995 4.373660 2.594901 0.000000 10 H 1.070000 5.119965 4.373660 2.417251 0.000000 11 C 3.876356 2.774159 4.610724 5.369655 4.758249 12 H 4.732991 2.530426 4.753966 5.977211 5.683616 13 H 4.218919 3.840264 5.554165 5.976637 4.935525 14 C 2.514951 4.758249 5.369655 4.610724 2.774159 15 H 3.493304 4.935525 5.976637 5.554165 3.840264 16 H 2.705853 5.683616 5.977211 4.753966 2.530426 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.918962 3.988871 2.573850 0.000000 15 H 2.573850 3.596038 1.877313 1.070000 0.000000 16 H 3.988871 5.058714 3.596038 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634861 0.764084 -0.000001 2 6 0 0.634861 -0.764084 -0.000001 3 6 0 -0.716718 -1.490454 -0.000001 4 6 0 -1.875542 -0.775916 0.000001 5 6 0 -1.875542 0.775916 -0.000001 6 6 0 -0.716719 1.490454 0.000001 7 1 0 -0.748495 -2.559982 -0.000002 8 1 0 -2.809834 -1.297451 0.000004 9 1 0 -2.809834 1.297451 -0.000003 10 1 0 -0.748495 2.559982 0.000001 11 6 0 1.798042 -1.459481 0.000000 12 1 0 1.781745 -2.529357 -0.000001 13 1 0 2.732730 -0.938656 0.000004 14 6 0 1.798042 1.459481 0.000000 15 1 0 2.732730 0.938656 -0.000001 16 1 0 1.781745 2.529357 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0783537 2.2716085 1.3070774 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 184.5882127513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106221784839 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.05539 -0.99740 -0.97446 -0.90370 -0.81476 Alpha occ. eigenvalues -- -0.75535 -0.70920 -0.61731 -0.60627 -0.59408 Alpha occ. eigenvalues -- -0.53098 -0.51161 -0.51062 -0.48573 -0.47440 Alpha occ. eigenvalues -- -0.44410 -0.42502 -0.39193 -0.39105 -0.32196 Alpha virt. eigenvalues -- -0.02026 0.03803 0.03848 0.09017 0.13422 Alpha virt. eigenvalues -- 0.13597 0.14119 0.15605 0.18869 0.19569 Alpha virt. eigenvalues -- 0.20047 0.21160 0.21687 0.22220 0.22310 Alpha virt. eigenvalues -- 0.22688 0.22837 0.23255 0.23389 0.24587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130118 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171477 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850269 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850269 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.371866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841312 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.839418 0.000000 0.000000 0.000000 14 C 0.000000 4.371866 0.000000 0.000000 15 H 0.000000 0.000000 0.839418 0.000000 16 H 0.000000 0.000000 0.000000 0.841312 Mulliken charges: 1 1 C 0.062851 2 C 0.062851 3 C -0.171477 4 C -0.130118 5 C -0.130118 6 C -0.171477 7 H 0.149731 8 H 0.141609 9 H 0.141609 10 H 0.149731 11 C -0.371866 12 H 0.158688 13 H 0.160582 14 C -0.371866 15 H 0.160582 16 H 0.158688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062851 2 C 0.062851 3 C -0.021746 4 C 0.011491 5 C 0.011491 6 C -0.021746 11 C -0.052596 14 C -0.052596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5157 Y= 0.0000 Z= 0.0000 Tot= 0.5157 N-N= 1.845882127513D+02 E-N=-3.192808740011D+02 KE=-2.465247719058D+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 0.021363718 -0.002486368 -0.004100455 2 6 0.021478659 0.000865252 -0.004162038 3 6 -0.009670505 0.051592496 0.001258256 4 6 -0.026797970 0.043552158 0.004664494 5 6 -0.029710461 -0.041413934 0.006233288 6 6 -0.013177720 -0.050727945 0.003148262 7 1 -0.007034502 -0.005683789 0.001427053 8 1 0.009198167 0.003858321 -0.001823675 9 1 0.008910159 -0.004543523 -0.001668574 10 1 -0.006627127 0.006200736 0.001207598 11 6 0.031266100 0.011649185 -0.006181776 12 1 -0.006930822 -0.003848451 0.001385286 13 1 -0.008153079 -0.004077609 0.001624368 14 6 0.030387571 -0.013982099 -0.005708158 15 1 -0.007852802 0.004683258 0.001462451 16 1 -0.006649384 0.004362312 0.001233619 ------------------------------------------------------------------- Cartesian Forces: Max 0.051592496 RMS 0.017513812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064877032 RMS 0.013385296 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 --- 0.00345 0.00781 0.00868 0.01201 0.01269 Eigenvalues --- 0.01418 0.01455 0.01686 0.02045 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22407 0.24454 0.25000 Eigenvalues --- 0.25000 0.27218 0.28470 0.28829 0.29368 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.50449 0.51801 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.89441776D-02 EMin= 3.44526488D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.05529992 RMS(Int)= 0.00054572 Iteration 2 RMS(Cart)= 0.00067191 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88782 -0.03310 0.00000 -0.08311 -0.08321 2.80461 R2 2.89959 -0.04645 0.00000 -0.11966 -0.11971 2.77989 R3 2.56096 -0.01625 0.00000 -0.02393 -0.02393 2.53703 R4 2.89959 -0.04645 0.00000 -0.11966 -0.11971 2.77989 R5 2.56096 -0.01625 0.00000 -0.02393 -0.02393 2.53703 R6 2.57269 -0.02619 0.00000 -0.03977 -0.03971 2.53298 R7 2.02201 0.00574 0.00000 0.01188 0.01188 2.03389 R8 2.93254 -0.06488 0.00000 -0.17717 -0.17707 2.75547 R9 2.02201 0.00601 0.00000 0.01244 0.01244 2.03445 R10 2.57269 -0.02619 0.00000 -0.03977 -0.03971 2.53298 R11 2.02201 0.00601 0.00000 0.01244 0.01244 2.03445 R12 2.02201 0.00574 0.00000 0.01188 0.01188 2.03389 R13 2.02201 0.00400 0.00000 0.00829 0.00829 2.03030 R14 2.02201 0.00499 0.00000 0.01034 0.01034 2.03234 R15 2.02201 0.00499 0.00000 0.01034 0.01034 2.03234 R16 2.02201 0.00400 0.00000 0.00829 0.00829 2.03030 A1 2.06393 -0.00455 0.00000 -0.01179 -0.01196 2.05198 A2 2.10963 0.00908 0.00000 0.02594 0.02602 2.13565 A3 2.10963 -0.00452 0.00000 -0.01415 -0.01407 2.09556 A4 2.06393 -0.00455 0.00000 -0.01179 -0.01196 2.05198 A5 2.10963 0.00908 0.00000 0.02594 0.02602 2.13565 A6 2.10963 -0.00452 0.00000 -0.01415 -0.01407 2.09556 A7 2.09592 0.00638 0.00000 0.02040 0.02041 2.11632 A8 2.09363 -0.01040 0.00000 -0.04108 -0.04108 2.05255 A9 2.09363 0.00403 0.00000 0.02068 0.02068 2.11431 A10 2.12334 -0.00182 0.00000 -0.00861 -0.00845 2.11489 A11 2.07992 0.00917 0.00000 0.03966 0.03958 2.11950 A12 2.07992 -0.00735 0.00000 -0.03105 -0.03113 2.04880 A13 2.12334 -0.00182 0.00000 -0.00861 -0.00845 2.11489 A14 2.07992 -0.00735 0.00000 -0.03105 -0.03113 2.04880 A15 2.07992 0.00917 0.00000 0.03966 0.03958 2.11950 A16 2.09592 0.00638 0.00000 0.02040 0.02041 2.11632 A17 2.09363 -0.01040 0.00000 -0.04108 -0.04108 2.05255 A18 2.09363 0.00403 0.00000 0.02068 0.02068 2.11431 A19 2.09440 0.00415 0.00000 0.01779 0.01779 2.11218 A20 2.09440 0.00581 0.00000 0.02486 0.02486 2.11926 A21 2.09440 -0.00996 0.00000 -0.04265 -0.04265 2.05175 A22 2.09440 0.00581 0.00000 0.02486 0.02486 2.11926 A23 2.09440 0.00415 0.00000 0.01779 0.01779 2.11218 A24 2.09440 -0.00996 0.00000 -0.04265 -0.04265 2.05175 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.064877 0.000450 NO RMS Force 0.013385 0.000300 NO Maximum Displacement 0.139411 0.001800 NO RMS Displacement 0.055615 0.001200 NO Predicted change in Energy=-2.079660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285555 0.825512 0.527098 2 6 0 -1.336388 -0.657499 0.554488 3 6 0 -0.080171 -1.386240 0.320292 4 6 0 1.068908 -0.735504 0.090466 5 6 0 1.118851 0.721523 0.063558 6 6 0 0.017302 1.457420 0.267771 7 1 0 -0.116427 -2.461735 0.340039 8 1 0 1.989919 -1.265855 -0.081286 9 1 0 2.073788 1.180890 -0.126470 10 1 0 0.054774 2.532870 0.247791 11 6 0 -2.473714 -1.333500 0.782338 12 1 0 -2.485763 -2.407713 0.797391 13 1 0 -3.404210 -0.823011 0.956155 14 6 0 -2.373651 1.585721 0.728424 15 1 0 -3.336687 1.146881 0.919777 16 1 0 -2.312123 2.658062 0.703831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484135 0.000000 3 C 2.527364 1.471052 0.000000 4 C 2.858481 2.450888 1.340395 0.000000 5 C 2.450888 2.858481 2.438490 1.458132 0.000000 6 C 1.471052 2.527364 2.845815 2.438490 1.340395 7 H 3.493973 2.188507 1.076287 2.108833 3.425710 8 H 3.933533 3.440730 2.112115 1.076584 2.174721 9 H 3.440731 3.933533 3.380723 2.174721 1.076584 10 H 2.188507 3.493973 3.922103 3.425710 2.108833 11 C 2.477540 1.342536 2.438302 3.658751 4.200749 12 H 3.459380 2.107917 2.656672 3.991455 4.829480 13 H 2.718532 2.112964 3.430858 4.556957 4.862139 14 C 1.342536 2.477540 3.776133 4.200749 3.658751 15 H 2.112964 2.718532 4.169050 4.862139 4.556957 16 H 2.107917 3.459380 4.635201 4.829480 3.991455 6 7 8 9 10 6 C 0.000000 7 H 3.922103 0.000000 8 H 3.380723 2.458523 0.000000 9 H 2.112115 4.275908 2.448599 0.000000 10 H 1.076287 4.998390 4.275908 2.458523 0.000000 11 C 3.776133 2.650537 4.546916 5.275212 4.650571 12 H 4.635201 2.413679 4.701877 5.875466 5.582629 13 H 4.169050 3.724854 5.510810 5.932635 4.871168 14 C 2.438302 4.650571 5.275212 4.546916 2.650537 15 H 3.430858 4.871168 5.932635 5.510810 3.724854 16 H 2.656672 5.582629 5.875466 4.701877 2.413679 11 12 13 14 15 11 C 0.000000 12 H 1.074386 0.000000 13 H 1.075469 1.838487 0.000000 14 C 2.921433 3.995603 2.629810 0.000000 15 H 2.629810 3.657074 1.971384 1.075469 0.000000 16 H 3.995603 5.069614 3.657074 1.074386 1.838487 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615320 0.742068 0.000000 2 6 0 0.615320 -0.742068 -0.000001 3 6 0 -0.688693 -1.422908 -0.000001 4 6 0 -1.835533 -0.729066 0.000001 5 6 0 -1.835533 0.729066 0.000000 6 6 0 -0.688693 1.422908 0.000001 7 1 0 -0.689312 -2.499195 -0.000002 8 1 0 -2.791449 -1.224300 0.000003 9 1 0 -2.791449 1.224300 -0.000002 10 1 0 -0.689312 2.499195 0.000001 11 6 0 1.749316 -1.460716 0.000001 12 1 0 1.724104 -2.534807 -0.000001 13 1 0 2.714192 -0.985692 0.000003 14 6 0 1.749316 1.460716 0.000000 15 1 0 2.714192 0.985692 -0.000001 16 1 0 1.724104 2.534807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2335183 2.3811355 1.3713125 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2414733616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.889278737087E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001559515 -0.000177825 -0.000299530 2 6 0.001567692 0.000059494 -0.000303692 3 6 -0.004719772 0.003903972 0.000866095 4 6 0.004283449 0.005062698 -0.000887869 5 6 0.003925699 -0.005373324 -0.000695286 6 6 -0.004974810 -0.003537139 0.001003644 7 1 -0.002025503 -0.007054294 0.000475049 8 1 0.006635772 -0.002548733 -0.001252477 9 1 0.006793067 0.002040598 -0.001337313 10 1 -0.001537272 0.007189108 0.000212023 11 6 0.004254965 0.001572900 -0.000841137 12 1 -0.005409815 -0.002669320 0.001077299 13 1 -0.004765371 -0.003537365 0.000963092 14 6 0.004136271 -0.001890416 -0.000777070 15 1 -0.004510849 0.003888369 0.000825883 16 1 -0.005213040 0.003071277 0.000971289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189108 RMS 0.003456666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011332717 RMS 0.003487564 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-02 DEPred=-2.08D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.32D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00791 0.00888 0.01219 0.01292 Eigenvalues --- 0.01461 0.01495 0.01717 0.02062 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15019 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16144 0.22000 0.22185 0.24431 0.24951 Eigenvalues --- 0.25000 0.27391 0.28417 0.29337 0.33274 Eigenvalues --- 0.37202 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38596 0.50258 0.53249 Eigenvalues --- 0.53930 0.63464 RFO step: Lambda=-2.70589153D-03 EMin= 3.43937979D-03 Quartic linear search produced a step of -0.01309. Iteration 1 RMS(Cart)= 0.02201133 RMS(Int)= 0.00020592 Iteration 2 RMS(Cart)= 0.00023261 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80461 0.00447 0.00109 0.00583 0.00691 2.81152 R2 2.77989 0.00366 0.00157 0.00060 0.00217 2.78205 R3 2.53703 0.00755 0.00031 0.01155 0.01186 2.54889 R4 2.77989 0.00366 0.00157 0.00060 0.00217 2.78205 R5 2.53703 0.00755 0.00031 0.01155 0.01186 2.54889 R6 2.53298 0.01133 0.00052 0.01782 0.01835 2.55132 R7 2.03389 0.00713 -0.00016 0.01983 0.01968 2.05357 R8 2.75547 0.00074 0.00232 -0.01267 -0.01034 2.74513 R9 2.03445 0.00713 -0.00016 0.01990 0.01974 2.05419 R10 2.53298 0.01133 0.00052 0.01782 0.01835 2.55132 R11 2.03445 0.00713 -0.00016 0.01990 0.01974 2.05419 R12 2.03389 0.00713 -0.00016 0.01983 0.01968 2.05357 R13 2.03030 0.00274 -0.00011 0.00798 0.00787 2.03817 R14 2.03234 0.00260 -0.00014 0.00779 0.00765 2.04000 R15 2.03234 0.00260 -0.00014 0.00779 0.00765 2.04000 R16 2.03030 0.00274 -0.00011 0.00798 0.00787 2.03817 A1 2.05198 -0.00082 0.00016 -0.00674 -0.00660 2.04537 A2 2.13565 0.00158 -0.00034 0.00981 0.00948 2.14513 A3 2.09556 -0.00076 0.00018 -0.00307 -0.00288 2.09268 A4 2.05198 -0.00082 0.00016 -0.00674 -0.00660 2.04537 A5 2.13565 0.00158 -0.00034 0.00981 0.00948 2.14513 A6 2.09556 -0.00076 0.00018 -0.00307 -0.00288 2.09268 A7 2.11632 0.00282 -0.00027 0.01427 0.01400 2.13032 A8 2.05255 -0.00326 0.00054 -0.02133 -0.02080 2.03175 A9 2.11431 0.00044 -0.00027 0.00707 0.00680 2.12111 A10 2.11489 -0.00200 0.00011 -0.00753 -0.00740 2.10749 A11 2.11950 0.00213 -0.00052 0.01402 0.01349 2.13299 A12 2.04880 -0.00013 0.00041 -0.00649 -0.00609 2.04270 A13 2.11489 -0.00200 0.00011 -0.00753 -0.00740 2.10749 A14 2.04880 -0.00013 0.00041 -0.00649 -0.00609 2.04270 A15 2.11950 0.00213 -0.00052 0.01402 0.01349 2.13299 A16 2.11632 0.00282 -0.00027 0.01427 0.01400 2.13032 A17 2.05255 -0.00326 0.00054 -0.02133 -0.02080 2.03175 A18 2.11431 0.00044 -0.00027 0.00707 0.00680 2.12111 A19 2.11218 0.00374 -0.00023 0.02440 0.02417 2.13635 A20 2.11926 0.00364 -0.00033 0.02445 0.02412 2.14338 A21 2.05175 -0.00738 0.00056 -0.04885 -0.04829 2.00346 A22 2.11926 0.00364 -0.00033 0.02445 0.02412 2.14338 A23 2.11218 0.00374 -0.00023 0.02440 0.02417 2.13635 A24 2.05175 -0.00738 0.00056 -0.04885 -0.04829 2.00346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011333 0.000450 NO RMS Force 0.003488 0.000300 NO Maximum Displacement 0.090064 0.001800 NO RMS Displacement 0.022045 0.001200 NO Predicted change in Energy=-1.363080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287411 0.827412 0.527434 2 6 0 -1.338370 -0.659253 0.554891 3 6 0 -0.076491 -1.380101 0.319508 4 6 0 1.085659 -0.733401 0.087205 5 6 0 1.135414 0.718159 0.060395 6 6 0 0.020552 1.451019 0.267219 7 1 0 -0.128229 -2.465328 0.342362 8 1 0 2.018780 -1.263124 -0.086895 9 1 0 2.102386 1.175984 -0.131942 10 1 0 0.043249 2.537345 0.249965 11 6 0 -2.474618 -1.349430 0.782701 12 1 0 -2.502269 -2.427476 0.800814 13 1 0 -3.424923 -0.869225 0.960707 14 6 0 -2.373462 1.601678 0.728199 15 1 0 -3.354182 1.194541 0.922595 16 1 0 -2.327232 2.679021 0.706504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487791 0.000000 3 C 2.526395 1.472198 0.000000 4 C 2.874266 2.469847 1.350103 0.000000 5 C 2.469847 2.874266 2.436914 1.452661 0.000000 6 C 1.472198 2.526395 2.833265 2.436914 1.350103 7 H 3.495725 2.184380 1.086700 2.130305 3.436698 8 H 3.959626 3.470880 2.137523 1.087029 2.174284 9 H 3.470880 3.959626 3.388936 2.174284 1.087029 10 H 2.184380 3.495725 3.919893 3.436698 2.130305 11 C 2.492641 1.348815 2.442642 3.679508 4.222439 12 H 3.484955 2.131138 2.685712 4.031421 4.865797 13 H 2.763196 2.135995 3.447336 4.596390 4.911927 14 C 1.348815 2.492641 3.786042 4.222439 3.679508 15 H 2.135995 2.763196 4.211384 4.911927 4.596390 16 H 2.131138 3.484955 4.657475 4.865797 4.031421 6 7 8 9 10 6 C 0.000000 7 H 3.919893 0.000000 8 H 3.388936 2.497840 0.000000 9 H 2.137523 4.296483 2.440957 0.000000 10 H 1.086700 5.006464 4.296483 2.497840 0.000000 11 C 3.786042 2.635274 4.577584 5.306906 4.661596 12 H 4.657475 2.418197 4.752223 5.920963 5.606473 13 H 4.211384 3.714578 5.557565 5.993989 4.913052 14 C 2.442642 4.661596 5.306906 4.577584 2.635274 15 H 3.447336 4.913052 5.993989 5.557565 3.714578 16 H 2.685712 5.606473 5.920963 4.752223 2.418197 11 12 13 14 15 11 C 0.000000 12 H 1.078553 0.000000 13 H 1.079520 1.817967 0.000000 14 C 2.953344 4.031867 2.695364 0.000000 15 H 2.695364 3.722847 2.065329 1.079520 0.000000 16 H 4.031867 5.110366 3.722847 1.078553 1.817967 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620524 0.743896 0.000000 2 6 0 0.620524 -0.743896 0.000000 3 6 0 -0.688976 -1.416633 -0.000001 4 6 0 -1.849261 -0.726330 0.000000 5 6 0 -1.849261 0.726330 0.000000 6 6 0 -0.688976 1.416633 0.000000 7 1 0 -0.674178 -2.503232 -0.000002 8 1 0 -2.817481 -1.220478 0.000000 9 1 0 -2.817481 1.220478 0.000000 10 1 0 -0.674178 2.503232 0.000001 11 6 0 1.752928 -1.476672 0.000001 12 1 0 1.743461 -2.555183 0.000000 13 1 0 2.736910 -1.032664 0.000002 14 6 0 1.752928 1.476672 -0.000001 15 1 0 2.736910 1.032664 -0.000002 16 1 0 1.743461 2.555183 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111466 2.3554256 1.3587566 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 186.6506051471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875347065854E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004288778 0.001705040 0.000808884 2 6 -0.004394411 -0.001376475 0.000865760 3 6 0.003412029 0.002917036 -0.000694061 4 6 -0.003632822 -0.004498212 0.000755447 5 6 -0.003315418 0.004761127 0.000584538 6 6 0.003203449 -0.003167361 -0.000581811 7 1 0.000114771 -0.001528565 -0.000004106 8 1 0.000422351 -0.001213671 -0.000067236 9 1 0.000504342 0.001178606 -0.000111467 10 1 0.000219139 0.001515931 -0.000060280 11 6 0.006562129 0.004776107 -0.001324989 12 1 -0.001921693 -0.000106212 0.000372689 13 1 -0.000654192 -0.001649297 0.000145986 14 6 0.006218114 -0.005259700 -0.001139716 15 1 -0.000539575 0.001694468 0.000084235 16 1 -0.001909435 0.000251178 0.000366127 ------------------------------------------------------------------- Cartesian Forces: Max 0.006562129 RMS 0.002543262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039830 RMS 0.001330569 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-03 DEPred=-1.36D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2987D-01 Trust test= 1.02D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00795 0.00897 0.01228 0.01299 Eigenvalues --- 0.01474 0.01512 0.01732 0.02066 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.10939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16583 0.22000 0.22212 0.24425 0.25000 Eigenvalues --- 0.25197 0.28411 0.28431 0.29544 0.34133 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.39091 0.50228 0.53269 Eigenvalues --- 0.53930 0.75284 RFO step: Lambda=-4.09163171D-04 EMin= 3.43598777D-03 Quartic linear search produced a step of 0.03953. Iteration 1 RMS(Cart)= 0.00604666 RMS(Int)= 0.00004397 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81152 -0.00152 0.00027 -0.00563 -0.00536 2.80616 R2 2.78205 0.00047 0.00009 0.00014 0.00023 2.78228 R3 2.54889 -0.00504 0.00047 -0.00875 -0.00828 2.54061 R4 2.78205 0.00047 0.00009 0.00014 0.00023 2.78228 R5 2.54889 -0.00504 0.00047 -0.00875 -0.00828 2.54061 R6 2.55132 -0.00347 0.00073 -0.00549 -0.00476 2.54656 R7 2.05357 0.00152 0.00078 0.00661 0.00739 2.06095 R8 2.74513 0.00420 -0.00041 0.01164 0.01123 2.75636 R9 2.05419 0.00096 0.00078 0.00507 0.00585 2.06004 R10 2.55132 -0.00347 0.00073 -0.00549 -0.00476 2.54656 R11 2.05419 0.00096 0.00078 0.00507 0.00585 2.06004 R12 2.05357 0.00152 0.00078 0.00661 0.00739 2.06095 R13 2.03817 0.00016 0.00031 0.00145 0.00177 2.03993 R14 2.04000 -0.00013 0.00030 0.00064 0.00094 2.04094 R15 2.04000 -0.00013 0.00030 0.00064 0.00094 2.04094 R16 2.03817 0.00016 0.00031 0.00145 0.00177 2.03993 A1 2.04537 0.00019 -0.00026 0.00036 0.00010 2.04547 A2 2.14513 -0.00093 0.00037 -0.00264 -0.00227 2.14286 A3 2.09268 0.00074 -0.00011 0.00228 0.00217 2.09485 A4 2.04537 0.00019 -0.00026 0.00036 0.00010 2.04547 A5 2.14513 -0.00093 0.00037 -0.00264 -0.00227 2.14286 A6 2.09268 0.00074 -0.00011 0.00228 0.00217 2.09485 A7 2.13032 -0.00001 0.00055 0.00186 0.00241 2.13274 A8 2.03175 0.00020 -0.00082 -0.00169 -0.00251 2.02924 A9 2.12111 -0.00019 0.00027 -0.00017 0.00010 2.12121 A10 2.10749 -0.00018 -0.00029 -0.00222 -0.00251 2.10498 A11 2.13299 -0.00078 0.00053 -0.00290 -0.00236 2.13063 A12 2.04270 0.00096 -0.00024 0.00512 0.00488 2.04758 A13 2.10749 -0.00018 -0.00029 -0.00222 -0.00251 2.10498 A14 2.04270 0.00096 -0.00024 0.00512 0.00488 2.04758 A15 2.13299 -0.00078 0.00053 -0.00290 -0.00236 2.13063 A16 2.13032 -0.00001 0.00055 0.00186 0.00241 2.13274 A17 2.03175 0.00020 -0.00082 -0.00169 -0.00251 2.02924 A18 2.12111 -0.00019 0.00027 -0.00017 0.00010 2.12121 A19 2.13635 0.00145 0.00096 0.01234 0.01329 2.14964 A20 2.14338 0.00109 0.00095 0.01011 0.01107 2.15445 A21 2.00346 -0.00253 -0.00191 -0.02245 -0.02436 1.97909 A22 2.14338 0.00109 0.00095 0.01011 0.01107 2.15445 A23 2.13635 0.00145 0.00096 0.01234 0.01329 2.14964 A24 2.00346 -0.00253 -0.00191 -0.02245 -0.02436 1.97909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.023478 0.001800 NO RMS Displacement 0.006060 0.001200 NO Predicted change in Energy=-2.064323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285211 0.825909 0.527027 2 6 0 -1.336073 -0.657921 0.554432 3 6 0 -0.074164 -1.378959 0.319044 4 6 0 1.087413 -0.736441 0.086902 5 6 0 1.137372 0.721059 0.059983 6 6 0 0.022795 1.449704 0.266801 7 1 0 -0.128882 -2.467941 0.342519 8 1 0 2.020649 -1.272308 -0.087147 9 1 0 2.104879 1.185003 -0.132531 10 1 0 0.042776 2.540000 0.250026 11 6 0 -2.470163 -1.343233 0.781767 12 1 0 -2.514322 -2.421606 0.803074 13 1 0 -3.425002 -0.871335 0.960748 14 6 0 -2.369443 1.595161 0.727499 15 1 0 -3.354116 1.196651 0.922557 16 1 0 -2.339655 2.674077 0.708963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484954 0.000000 3 C 2.524150 1.472317 0.000000 4 C 2.874716 2.469419 1.347583 0.000000 5 C 2.469419 2.874716 2.438238 1.458604 0.000000 6 C 1.472317 2.524150 2.830806 2.438238 1.347583 7 H 3.495796 2.185953 1.090608 2.131385 3.442810 8 H 3.963386 3.472272 2.136494 1.090126 2.185254 9 H 3.472272 3.963386 3.395003 2.185254 1.090126 10 H 2.185953 3.495796 3.921311 3.442810 2.131385 11 C 2.484790 1.344431 2.440533 3.675239 4.218600 12 H 3.483284 2.135575 2.697363 4.040442 4.874771 13 H 2.765403 2.138753 3.449287 4.598226 4.915521 14 C 1.344431 2.484790 3.778959 4.218600 3.675239 15 H 2.138753 2.765403 4.213797 4.915521 4.598226 16 H 2.135575 3.483284 4.659570 4.874771 4.040442 6 7 8 9 10 6 C 0.000000 7 H 3.921311 0.000000 8 H 3.395003 2.496924 0.000000 9 H 2.136494 4.308057 2.459173 0.000000 10 H 1.090608 5.011735 4.308057 2.496924 0.000000 11 C 3.778959 2.634294 4.574651 5.306499 4.655869 12 H 4.659570 2.429935 4.762283 5.934644 5.609113 13 H 4.213797 3.714265 5.560033 6.000280 4.916077 14 C 2.440533 4.655869 5.306499 4.574651 2.634294 15 H 3.449287 4.916077 6.000280 5.560033 3.714265 16 H 2.697363 5.609113 5.934644 4.762283 2.429935 11 12 13 14 15 11 C 0.000000 12 H 1.079487 0.000000 13 H 1.080018 1.804866 0.000000 14 C 2.940620 4.020089 2.692993 0.000000 15 H 2.692993 3.716358 2.069553 1.080018 0.000000 16 H 4.020089 5.099545 3.716358 1.079487 1.804866 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620166 0.742477 0.000000 2 6 0 0.620166 -0.742477 0.000000 3 6 0 -0.689371 -1.415403 -0.000001 4 6 0 -1.849218 -0.729302 0.000000 5 6 0 -1.849218 0.729302 0.000000 6 6 0 -0.689371 1.415403 0.000000 7 1 0 -0.671671 -2.505868 -0.000001 8 1 0 -2.817769 -1.229586 0.000000 9 1 0 -2.817769 1.229586 0.000001 10 1 0 -0.671671 2.505868 0.000001 11 6 0 1.750544 -1.470310 0.000001 12 1 0 1.757867 -2.549772 0.000001 13 1 0 2.738850 -1.034776 0.000002 14 6 0 1.750544 1.470310 -0.000001 15 1 0 2.738850 1.034776 -0.000001 16 1 0 1.757867 2.549772 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2204692 2.3563450 1.3607297 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 186.6884969286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873108507214E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000909522 0.001495057 0.000158089 2 6 -0.001009530 -0.001422443 0.000211949 3 6 0.001569597 -0.000293940 -0.000299915 4 6 -0.000266262 -0.000276094 0.000054760 5 6 -0.000246678 0.000295504 0.000044157 6 6 0.001585661 0.000174549 -0.000308538 7 1 0.000231894 0.000261278 -0.000047917 8 1 -0.000775606 0.000340105 0.000145898 9 1 -0.000796882 -0.000280604 0.000157361 10 1 0.000213402 -0.000278128 -0.000037965 11 6 0.000841869 0.000601095 -0.000169862 12 1 -0.000480084 0.000087122 0.000091776 13 1 -0.000152513 -0.000482631 0.000035212 14 6 0.000798535 -0.000663166 -0.000146507 15 1 -0.000119076 0.000492908 0.000017185 16 1 -0.000484805 -0.000050611 0.000094319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585661 RMS 0.000589605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537989 RMS 0.000383995 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-04 DEPred=-2.06D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.4853D-01 1.4770D-01 Trust test= 1.08D+00 RLast= 4.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00793 0.00897 0.01227 0.01297 Eigenvalues --- 0.01471 0.01513 0.01733 0.02064 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08807 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16070 Eigenvalues --- 0.16469 0.22000 0.22420 0.24427 0.25000 Eigenvalues --- 0.25169 0.28410 0.28912 0.31306 0.35617 Eigenvalues --- 0.36740 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37315 0.39395 0.50221 0.53930 Eigenvalues --- 0.54426 0.74817 RFO step: Lambda=-3.86259734D-05 EMin= 3.43607438D-03 Quartic linear search produced a step of 0.09255. Iteration 1 RMS(Cart)= 0.00276374 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80616 0.00154 -0.00050 0.00573 0.00524 2.81140 R2 2.78228 0.00082 0.00002 0.00275 0.00277 2.78505 R3 2.54061 -0.00029 -0.00077 -0.00037 -0.00114 2.53947 R4 2.78228 0.00082 0.00002 0.00275 0.00277 2.78505 R5 2.54061 -0.00029 -0.00077 -0.00037 -0.00114 2.53947 R6 2.54656 -0.00108 -0.00044 -0.00203 -0.00247 2.54409 R7 2.06095 -0.00027 0.00068 -0.00040 0.00029 2.06124 R8 2.75636 -0.00035 0.00104 -0.00264 -0.00160 2.75476 R9 2.06004 -0.00085 0.00054 -0.00207 -0.00153 2.05851 R10 2.54656 -0.00108 -0.00044 -0.00203 -0.00247 2.54409 R11 2.06004 -0.00085 0.00054 -0.00207 -0.00153 2.05851 R12 2.06095 -0.00027 0.00068 -0.00040 0.00029 2.06124 R13 2.03993 -0.00007 0.00016 -0.00001 0.00015 2.04009 R14 2.04094 -0.00007 0.00009 -0.00002 0.00007 2.04101 R15 2.04094 -0.00007 0.00009 -0.00002 0.00007 2.04101 R16 2.03993 -0.00007 0.00016 -0.00001 0.00015 2.04009 A1 2.04547 -0.00036 0.00001 -0.00133 -0.00132 2.04416 A2 2.14286 0.00010 -0.00021 0.00056 0.00035 2.14321 A3 2.09485 0.00026 0.00020 0.00077 0.00097 2.09582 A4 2.04547 -0.00036 0.00001 -0.00133 -0.00132 2.04416 A5 2.14286 0.00010 -0.00021 0.00056 0.00035 2.14321 A6 2.09485 0.00026 0.00020 0.00077 0.00097 2.09582 A7 2.13274 -0.00008 0.00022 -0.00013 0.00009 2.13282 A8 2.02924 0.00027 -0.00023 0.00120 0.00097 2.03022 A9 2.12121 -0.00019 0.00001 -0.00107 -0.00106 2.12014 A10 2.10498 0.00045 -0.00023 0.00146 0.00123 2.10620 A11 2.13063 -0.00032 -0.00022 -0.00098 -0.00120 2.12943 A12 2.04758 -0.00013 0.00045 -0.00048 -0.00002 2.04755 A13 2.10498 0.00045 -0.00023 0.00146 0.00123 2.10620 A14 2.04758 -0.00013 0.00045 -0.00048 -0.00002 2.04755 A15 2.13063 -0.00032 -0.00022 -0.00098 -0.00120 2.12943 A16 2.13274 -0.00008 0.00022 -0.00013 0.00009 2.13282 A17 2.02924 0.00027 -0.00023 0.00120 0.00097 2.03022 A18 2.12121 -0.00019 0.00001 -0.00107 -0.00106 2.12014 A19 2.14964 0.00033 0.00123 0.00271 0.00394 2.15358 A20 2.15445 0.00035 0.00102 0.00290 0.00393 2.15837 A21 1.97909 -0.00068 -0.00225 -0.00561 -0.00787 1.97123 A22 2.15445 0.00035 0.00102 0.00290 0.00393 2.15837 A23 2.14964 0.00033 0.00123 0.00271 0.00394 2.15358 A24 1.97909 -0.00068 -0.00225 -0.00561 -0.00787 1.97123 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.010802 0.001800 NO RMS Displacement 0.002764 0.001200 NO Predicted change in Energy=-2.094116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285546 0.827309 0.527075 2 6 0 -1.336503 -0.659291 0.554530 3 6 0 -0.072408 -1.379357 0.318710 4 6 0 1.087262 -0.736012 0.086926 5 6 0 1.137192 0.720642 0.060022 6 6 0 0.024573 1.449968 0.266454 7 1 0 -0.124686 -2.468621 0.341716 8 1 0 2.019817 -1.271456 -0.086995 9 1 0 2.103990 1.184217 -0.132351 10 1 0 0.047008 2.540362 0.249203 11 6 0 -2.469851 -1.344698 0.781724 12 1 0 -2.517817 -2.422975 0.803766 13 1 0 -3.426685 -0.876938 0.961140 14 6 0 -2.369031 1.596598 0.727403 15 1 0 -3.355412 1.202367 0.922740 16 1 0 -2.343048 2.675707 0.709601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487727 0.000000 3 C 2.526756 1.473785 0.000000 4 C 2.875399 2.469651 1.346273 0.000000 5 C 2.469651 2.875399 2.437221 1.457757 0.000000 6 C 1.473785 2.526756 2.831469 2.437221 1.346273 7 H 3.499301 2.188027 1.090760 2.129711 3.441378 8 H 3.963246 3.471481 2.133927 1.089315 2.183826 9 H 3.471481 3.963246 3.392945 2.183826 1.089315 10 H 2.188027 3.499301 3.922153 3.441378 2.129711 11 C 2.486974 1.343829 2.441990 3.675091 4.218678 12 H 3.487032 2.137335 2.702674 4.044292 4.877968 13 H 2.770802 2.140459 3.452002 4.599982 4.918663 14 C 1.343829 2.486974 3.781246 4.218678 3.675091 15 H 2.140459 2.770802 4.219984 4.918663 4.599982 16 H 2.137335 3.487032 4.663919 4.877968 4.044292 6 7 8 9 10 6 C 0.000000 7 H 3.922153 0.000000 8 H 3.392945 2.493168 0.000000 9 H 2.133927 4.305224 2.457533 0.000000 10 H 1.090760 5.012778 4.305224 2.493168 0.000000 11 C 3.781246 2.637539 4.573527 5.305748 4.659597 12 H 4.663919 2.437756 4.765456 5.937108 5.614319 13 H 4.219984 3.717572 5.560451 6.002703 4.924565 14 C 2.441990 4.659597 5.305748 4.573527 2.637539 15 H 3.452002 4.924565 6.002703 5.560451 3.717572 16 H 2.702674 5.614319 5.937108 4.765456 2.437756 11 12 13 14 15 11 C 0.000000 12 H 1.079568 0.000000 13 H 1.080056 1.800289 0.000000 14 C 2.943525 4.023051 2.700305 0.000000 15 H 2.700305 3.722745 2.080881 1.080056 0.000000 16 H 4.023051 5.102545 3.722745 1.079568 1.800289 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620844 0.743863 0.000000 2 6 0 0.620844 -0.743863 0.000000 3 6 0 -0.690884 -1.415735 -0.000001 4 6 0 -1.848762 -0.728878 -0.000001 5 6 0 -1.848762 0.728878 0.000000 6 6 0 -0.690884 1.415735 0.000001 7 1 0 -0.675678 -2.506389 -0.000001 8 1 0 -2.816605 -1.228767 -0.000001 9 1 0 -2.816605 1.228767 0.000001 10 1 0 -0.675678 2.506389 0.000001 11 6 0 1.750463 -1.471763 0.000001 12 1 0 1.761665 -2.551273 0.000000 13 1 0 2.740656 -1.040440 0.000001 14 6 0 1.750463 1.471763 -0.000001 15 1 0 2.740656 1.040440 -0.000002 16 1 0 1.761665 2.551273 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163698 2.3556052 1.3597508 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 186.6515056665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872928372063E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030034 0.000084238 0.000004820 2 6 -0.000035716 -0.000081749 0.000007922 3 6 -0.000673015 -0.000586716 0.000137027 4 6 0.000657454 -0.000194984 -0.000124792 5 6 0.000669107 0.000144788 -0.000131032 6 6 -0.000631105 0.000636062 0.000114423 7 1 -0.000022326 0.000342062 0.000000261 8 1 -0.000242062 0.000134057 0.000045206 9 1 -0.000250614 -0.000115414 0.000049811 10 1 -0.000045687 -0.000339489 0.000012855 11 6 0.000234993 0.000306729 -0.000049041 12 1 0.000020443 0.000063696 -0.000004720 13 1 0.000058699 -0.000027773 -0.000011032 14 6 0.000213382 -0.000323695 -0.000037406 15 1 0.000060450 0.000023265 -0.000011969 16 1 0.000016031 -0.000065076 -0.000002333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673015 RMS 0.000263508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515211 RMS 0.000164977 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.80D-05 DEPred=-2.09D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8964D-02 Trust test= 8.60D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00344 0.00794 0.00897 0.01228 0.01298 Eigenvalues --- 0.01470 0.01512 0.01732 0.02064 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08264 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16523 0.22000 0.22144 0.24425 0.24936 Eigenvalues --- 0.25000 0.28410 0.28998 0.32736 0.35077 Eigenvalues --- 0.37199 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37414 0.40638 0.50226 0.53930 Eigenvalues --- 0.60336 0.74491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.80574354D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87811 0.12189 Iteration 1 RMS(Cart)= 0.00086595 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81140 -0.00029 -0.00064 0.00019 -0.00045 2.81095 R2 2.78505 -0.00025 -0.00034 -0.00021 -0.00055 2.78450 R3 2.53947 -0.00045 0.00014 -0.00078 -0.00064 2.53883 R4 2.78505 -0.00025 -0.00034 -0.00021 -0.00055 2.78450 R5 2.53947 -0.00045 0.00014 -0.00078 -0.00064 2.53883 R6 2.54409 0.00052 0.00030 0.00053 0.00084 2.54492 R7 2.06124 -0.00034 -0.00004 -0.00086 -0.00090 2.06034 R8 2.75476 0.00034 0.00020 0.00075 0.00095 2.75571 R9 2.05851 -0.00028 0.00019 -0.00104 -0.00085 2.05766 R10 2.54409 0.00052 0.00030 0.00053 0.00084 2.54492 R11 2.05851 -0.00028 0.00019 -0.00104 -0.00085 2.05766 R12 2.06124 -0.00034 -0.00004 -0.00086 -0.00090 2.06034 R13 2.04009 -0.00006 -0.00002 -0.00015 -0.00017 2.03992 R14 2.04101 -0.00007 -0.00001 -0.00016 -0.00017 2.04085 R15 2.04101 -0.00007 -0.00001 -0.00016 -0.00017 2.04085 R16 2.04009 -0.00006 -0.00002 -0.00015 -0.00017 2.03992 A1 2.04416 0.00020 0.00016 0.00035 0.00051 2.04467 A2 2.14321 -0.00025 -0.00004 -0.00072 -0.00077 2.14244 A3 2.09582 0.00005 -0.00012 0.00037 0.00025 2.09607 A4 2.04416 0.00020 0.00016 0.00035 0.00051 2.04467 A5 2.14321 -0.00025 -0.00004 -0.00072 -0.00077 2.14244 A6 2.09582 0.00005 -0.00012 0.00037 0.00025 2.09607 A7 2.13282 -0.00012 -0.00001 -0.00045 -0.00046 2.13236 A8 2.03022 0.00002 -0.00012 0.00022 0.00010 2.03032 A9 2.12014 0.00010 0.00013 0.00023 0.00036 2.12051 A10 2.10620 -0.00009 -0.00015 0.00010 -0.00005 2.10616 A11 2.12943 0.00004 0.00015 -0.00013 0.00002 2.12944 A12 2.04755 0.00005 0.00000 0.00003 0.00003 2.04759 A13 2.10620 -0.00009 -0.00015 0.00010 -0.00005 2.10616 A14 2.04755 0.00005 0.00000 0.00003 0.00003 2.04759 A15 2.12943 0.00004 0.00015 -0.00013 0.00002 2.12944 A16 2.13282 -0.00012 -0.00001 -0.00045 -0.00046 2.13236 A17 2.03022 0.00002 -0.00012 0.00022 0.00010 2.03032 A18 2.12014 0.00010 0.00013 0.00023 0.00036 2.12051 A19 2.15358 -0.00002 -0.00048 0.00040 -0.00008 2.15350 A20 2.15837 0.00001 -0.00048 0.00062 0.00015 2.15852 A21 1.97123 0.00001 0.00096 -0.00102 -0.00007 1.97116 A22 2.15837 0.00001 -0.00048 0.00062 0.00015 2.15852 A23 2.15358 -0.00002 -0.00048 0.00040 -0.00008 2.15350 A24 1.97123 0.00001 0.00096 -0.00102 -0.00007 1.97116 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.003333 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-2.059158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285102 0.827174 0.526991 2 6 0 -1.336051 -0.659191 0.554443 3 6 0 -0.072566 -1.379773 0.318745 4 6 0 1.087515 -0.736272 0.086880 5 6 0 1.137463 0.720883 0.059967 6 6 0 0.024445 1.450395 0.266474 7 1 0 -0.125260 -2.468541 0.341826 8 1 0 2.019668 -1.271526 -0.086966 9 1 0 2.103847 1.184297 -0.132324 10 1 0 0.046429 2.540325 0.249315 11 6 0 -2.469631 -1.343540 0.781668 12 1 0 -2.518320 -2.421692 0.803848 13 1 0 -3.426104 -0.875214 0.961007 14 6 0 -2.368891 1.595426 0.727390 15 1 0 -3.354950 1.200604 0.922672 16 1 0 -2.343638 2.674465 0.709729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487491 0.000000 3 C 2.526703 1.473495 0.000000 4 C 2.875305 2.469459 1.346716 0.000000 5 C 2.469459 2.875305 2.438009 1.458259 0.000000 6 C 1.473495 2.526703 2.832313 2.438009 1.346716 7 H 3.498750 2.187456 1.090286 2.129924 3.441850 8 H 3.962700 3.470909 2.133955 1.088866 2.183934 9 H 3.470909 3.962700 3.393331 2.183934 1.088866 10 H 2.187456 3.498750 3.922518 3.441850 2.129924 11 C 2.485954 1.343492 2.441625 3.674887 4.218272 12 H 3.486059 2.136908 2.702339 4.044346 4.877897 13 H 2.769546 2.140160 3.451565 4.599583 4.917879 14 C 1.343492 2.485954 3.780465 4.218272 3.674887 15 H 2.140160 2.769546 4.218663 4.917879 4.599583 16 H 2.136908 3.486059 4.663420 4.877897 4.044346 6 7 8 9 10 6 C 0.000000 7 H 3.922518 0.000000 8 H 3.393331 2.493477 0.000000 9 H 2.133955 4.305457 2.457684 0.000000 10 H 1.090286 5.012661 4.305457 2.493477 0.000000 11 C 3.780465 2.637264 4.573130 5.304908 4.658150 12 H 4.663420 2.437703 4.765477 5.936666 5.613115 13 H 4.218663 3.717209 5.559834 6.001443 4.922489 14 C 2.441625 4.658150 5.304908 4.573130 2.637264 15 H 3.451565 4.922489 6.001443 5.559834 3.717209 16 H 2.702339 5.613115 5.936666 4.765477 2.437703 11 12 13 14 15 11 C 0.000000 12 H 1.079479 0.000000 13 H 1.079969 1.800101 0.000000 14 C 2.941193 4.020624 2.697469 0.000000 15 H 2.697469 3.719556 2.077390 1.079969 0.000000 16 H 4.020624 5.100018 3.719556 1.079479 1.800101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620523 0.743745 0.000000 2 6 0 0.620523 -0.743745 0.000000 3 6 0 -0.690603 -1.416157 -0.000001 4 6 0 -1.848893 -0.729129 0.000000 5 6 0 -1.848893 0.729129 0.000000 6 6 0 -0.690603 1.416157 0.000001 7 1 0 -0.674954 -2.506330 -0.000001 8 1 0 -2.816320 -1.228842 -0.000001 9 1 0 -2.816320 1.228842 0.000001 10 1 0 -0.674954 2.506330 0.000001 11 6 0 1.750415 -1.470597 0.000001 12 1 0 1.762357 -2.550009 0.000001 13 1 0 2.740261 -1.038695 0.000002 14 6 0 1.750415 1.470597 -0.000001 15 1 0 2.740261 1.038695 -0.000001 16 1 0 1.762357 2.550009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177954 2.3557808 1.3600640 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 186.6645919914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906236701E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159293 -0.000058682 -0.000030097 2 6 0.000162892 0.000046491 -0.000032069 3 6 -0.000052334 -0.000118561 0.000011541 4 6 0.000072169 0.000020780 -0.000014195 5 6 0.000070557 -0.000026181 -0.000013340 6 6 -0.000044082 0.000122209 0.000007089 7 1 0.000013559 0.000125949 -0.000004113 8 1 -0.000080419 0.000051223 0.000014937 9 1 -0.000083717 -0.000045012 0.000016718 10 1 0.000004900 -0.000126647 0.000000551 11 6 -0.000100774 -0.000019734 0.000019699 12 1 -0.000003238 -0.000010629 0.000000761 13 1 -0.000008944 -0.000010527 0.000001863 14 6 -0.000099160 0.000027299 0.000018839 15 1 -0.000008201 0.000011176 0.000001458 16 1 -0.000002503 0.000010847 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162892 RMS 0.000060938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126516 RMS 0.000036071 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.21D-06 DEPred=-2.06D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-03 DXNew= 8.4853D-01 9.3378D-03 Trust test= 1.07D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00344 0.00794 0.00897 0.01228 0.01297 Eigenvalues --- 0.01470 0.01512 0.01732 0.02064 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08723 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.16551 0.20978 0.22000 0.24301 0.24425 Eigenvalues --- 0.25000 0.28411 0.28474 0.30262 0.34628 Eigenvalues --- 0.37085 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37370 0.38276 0.50226 0.53930 Eigenvalues --- 0.69489 0.76671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.56680031D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09533 -0.08591 -0.00942 Iteration 1 RMS(Cart)= 0.00015577 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81095 -0.00002 0.00001 -0.00008 -0.00008 2.81087 R2 2.78450 -0.00005 -0.00003 -0.00014 -0.00017 2.78433 R3 2.53883 0.00012 -0.00007 0.00027 0.00020 2.53903 R4 2.78450 -0.00005 -0.00003 -0.00014 -0.00017 2.78433 R5 2.53883 0.00012 -0.00007 0.00027 0.00020 2.53903 R6 2.54492 -0.00001 0.00006 -0.00002 0.00003 2.54496 R7 2.06034 -0.00013 -0.00008 -0.00035 -0.00044 2.05991 R8 2.75571 -0.00006 0.00008 -0.00016 -0.00009 2.75562 R9 2.05766 -0.00010 -0.00010 -0.00025 -0.00035 2.05731 R10 2.54492 -0.00001 0.00006 -0.00002 0.00003 2.54496 R11 2.05766 -0.00010 -0.00010 -0.00025 -0.00035 2.05731 R12 2.06034 -0.00013 -0.00008 -0.00035 -0.00044 2.05991 R13 2.03992 0.00001 -0.00001 0.00003 0.00001 2.03993 R14 2.04085 0.00000 -0.00002 0.00001 -0.00001 2.04084 R15 2.04085 0.00000 -0.00002 0.00001 -0.00001 2.04084 R16 2.03992 0.00001 -0.00001 0.00003 0.00001 2.03993 A1 2.04467 0.00001 0.00004 0.00005 0.00008 2.04476 A2 2.14244 -0.00002 -0.00007 -0.00010 -0.00017 2.14227 A3 2.09607 0.00001 0.00003 0.00005 0.00009 2.09616 A4 2.04467 0.00001 0.00004 0.00005 0.00008 2.04476 A5 2.14244 -0.00002 -0.00007 -0.00010 -0.00017 2.14227 A6 2.09607 0.00001 0.00003 0.00005 0.00009 2.09616 A7 2.13236 -0.00002 -0.00004 -0.00010 -0.00014 2.13222 A8 2.03032 0.00002 0.00002 0.00012 0.00014 2.03046 A9 2.12051 0.00000 0.00002 -0.00003 0.00000 2.12051 A10 2.10616 0.00001 0.00001 0.00005 0.00005 2.10621 A11 2.12944 0.00000 -0.00001 -0.00002 -0.00003 2.12941 A12 2.04759 -0.00001 0.00000 -0.00003 -0.00003 2.04756 A13 2.10616 0.00001 0.00001 0.00005 0.00005 2.10621 A14 2.04759 -0.00001 0.00000 -0.00003 -0.00003 2.04756 A15 2.12944 0.00000 -0.00001 -0.00002 -0.00003 2.12941 A16 2.13236 -0.00002 -0.00004 -0.00010 -0.00014 2.13222 A17 2.03032 0.00002 0.00002 0.00012 0.00014 2.03046 A18 2.12051 0.00000 0.00002 -0.00003 0.00000 2.12051 A19 2.15350 -0.00001 0.00003 -0.00009 -0.00006 2.15345 A20 2.15852 0.00002 0.00005 0.00004 0.00010 2.15861 A21 1.97116 -0.00001 -0.00008 0.00004 -0.00004 1.97113 A22 2.15852 0.00002 0.00005 0.00004 0.00010 2.15861 A23 2.15350 -0.00001 0.00003 -0.00009 -0.00006 2.15345 A24 1.97116 -0.00001 -0.00008 0.00004 -0.00004 1.97113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.378809D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0903 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4583 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0889 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0889 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0903 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.151 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7529 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0961 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.151 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7529 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1751 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3286 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4962 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6738 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0081 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3181 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6738 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3181 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0081 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1751 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3286 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4962 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3867 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6739 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9393 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.6739 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.3867 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9999 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) -180.0 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -180.0 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -180.0 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285102 0.827174 0.526991 2 6 0 -1.336051 -0.659191 0.554443 3 6 0 -0.072566 -1.379773 0.318745 4 6 0 1.087515 -0.736272 0.086880 5 6 0 1.137463 0.720883 0.059967 6 6 0 0.024445 1.450395 0.266474 7 1 0 -0.125260 -2.468541 0.341826 8 1 0 2.019668 -1.271526 -0.086966 9 1 0 2.103847 1.184297 -0.132324 10 1 0 0.046429 2.540325 0.249315 11 6 0 -2.469631 -1.343540 0.781668 12 1 0 -2.518320 -2.421692 0.803848 13 1 0 -3.426104 -0.875214 0.961007 14 6 0 -2.368891 1.595426 0.727390 15 1 0 -3.354950 1.200604 0.922672 16 1 0 -2.343638 2.674465 0.709729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487491 0.000000 3 C 2.526703 1.473495 0.000000 4 C 2.875305 2.469459 1.346716 0.000000 5 C 2.469459 2.875305 2.438009 1.458259 0.000000 6 C 1.473495 2.526703 2.832313 2.438009 1.346716 7 H 3.498750 2.187456 1.090286 2.129924 3.441850 8 H 3.962700 3.470909 2.133955 1.088866 2.183934 9 H 3.470909 3.962700 3.393331 2.183934 1.088866 10 H 2.187456 3.498750 3.922518 3.441850 2.129924 11 C 2.485954 1.343492 2.441625 3.674887 4.218272 12 H 3.486059 2.136908 2.702339 4.044346 4.877897 13 H 2.769546 2.140160 3.451565 4.599583 4.917879 14 C 1.343492 2.485954 3.780465 4.218272 3.674887 15 H 2.140160 2.769546 4.218663 4.917879 4.599583 16 H 2.136908 3.486059 4.663420 4.877897 4.044346 6 7 8 9 10 6 C 0.000000 7 H 3.922518 0.000000 8 H 3.393331 2.493477 0.000000 9 H 2.133955 4.305457 2.457684 0.000000 10 H 1.090286 5.012661 4.305457 2.493477 0.000000 11 C 3.780465 2.637264 4.573130 5.304908 4.658150 12 H 4.663420 2.437703 4.765477 5.936666 5.613115 13 H 4.218663 3.717209 5.559834 6.001443 4.922489 14 C 2.441625 4.658150 5.304908 4.573130 2.637264 15 H 3.451565 4.922489 6.001443 5.559834 3.717209 16 H 2.702339 5.613115 5.936666 4.765477 2.437703 11 12 13 14 15 11 C 0.000000 12 H 1.079479 0.000000 13 H 1.079969 1.800101 0.000000 14 C 2.941193 4.020624 2.697469 0.000000 15 H 2.697469 3.719556 2.077390 1.079969 0.000000 16 H 4.020624 5.100018 3.719556 1.079479 1.800101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620523 0.743745 0.000000 2 6 0 0.620523 -0.743745 0.000000 3 6 0 -0.690603 -1.416157 -0.000001 4 6 0 -1.848893 -0.729129 0.000000 5 6 0 -1.848893 0.729129 0.000000 6 6 0 -0.690603 1.416157 0.000001 7 1 0 -0.674954 -2.506330 -0.000001 8 1 0 -2.816320 -1.228842 -0.000001 9 1 0 -2.816320 1.228842 0.000001 10 1 0 -0.674954 2.506330 0.000001 11 6 0 1.750415 -1.470597 0.000001 12 1 0 1.762357 -2.550009 0.000001 13 1 0 2.740261 -1.038695 0.000002 14 6 0 1.750415 1.470597 -0.000001 15 1 0 2.740261 1.038695 -0.000001 16 1 0 1.762357 2.550009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177954 2.3557808 1.3600640 ********************************************************************** 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 -- -1.08628 -1.00941 -0.98688 -0.89955 -0.83289 Alpha occ. eigenvalues -- -0.76408 -0.71654 -0.62559 -0.60219 -0.58931 Alpha occ. eigenvalues -- -0.52458 -0.52045 -0.50335 -0.48948 -0.48378 Alpha occ. eigenvalues -- -0.44507 -0.42331 -0.39636 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02499 0.04202 0.04231 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14642 0.15760 0.17105 0.19251 0.20050 Alpha virt. eigenvalues -- 0.20134 0.21487 0.21789 0.22056 0.22224 Alpha virt. eigenvalues -- 0.22518 0.22714 0.23027 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169470 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849242 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849242 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843583 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841791 0.000000 0.000000 0.000000 14 C 0.000000 4.366050 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.843583 Mulliken charges: 1 1 C 0.062139 2 C 0.062139 3 C -0.169470 4 C -0.138153 5 C -0.138153 6 C -0.169470 7 H 0.150758 8 H 0.146150 9 H 0.146150 10 H 0.150758 11 C -0.366050 12 H 0.156417 13 H 0.158209 14 C -0.366050 15 H 0.158209 16 H 0.156417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062139 2 C 0.062139 3 C -0.018713 4 C 0.007997 5 C 0.007997 6 C -0.018713 11 C -0.051423 14 C -0.051423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2472 Y= 0.0000 Z= 0.0000 Tot= 0.2472 N-N= 1.866645919914D+02 E-N=-3.231272885269D+02 KE=-2.480785999751D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8|ZL8215|01-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.2851021918,0.8271739069,0.5269910683|C,-1.33605070 95,-0.6591906974,0.5544425731|C,-0.0725656275,-1.3797731893,0.31874514 72|C,1.0875154773,-0.7362722312,0.0868800123|C,1.137462605,0.720882535 9,0.0599671682|C,0.0244445735,1.4503953623,0.2664738052|H,-0.125260480 2,-2.4685405594,0.3418260213|H,2.0196684396,-1.2715260066,-0.086965843 |H,2.1038470265,1.1842974937,-0.1323239065|H,0.0464292673,2.540324774, 0.2493153918|C,-2.4696311459,-1.3435400841,0.7816676217|H,-2.518320362 ,-2.4216919175,0.8038475637|H,-3.4261042532,-0.8752137235,0.9610067103 |C,-2.3688910959,1.5954263929,0.7273897727|H,-3.3549503279,1.200603567 6,0.9226716757|H,-2.3436376754,2.6744650057,0.7097290179||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=7.640e-009|RMSF=6.094e-005|Di pole=0.0954388,-0.0036113,-0.0184058|PG=C01 [X(C8H8)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 11:00:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2851021918,0.8271739069,0.5269910683 C,0,-1.3360507095,-0.6591906974,0.5544425731 C,0,-0.0725656275,-1.3797731893,0.3187451472 C,0,1.0875154773,-0.7362722312,0.0868800123 C,0,1.137462605,0.7208825359,0.0599671682 C,0,0.0244445735,1.4503953623,0.2664738052 H,0,-0.1252604802,-2.4685405594,0.3418260213 H,0,2.0196684396,-1.2715260066,-0.086965843 H,0,2.1038470265,1.1842974937,-0.1323239065 H,0,0.0464292673,2.540324774,0.2493153918 C,0,-2.4696311459,-1.3435400841,0.7816676217 H,0,-2.518320362,-2.4216919175,0.8038475637 H,0,-3.4261042532,-0.8752137235,0.9610067103 C,0,-2.3688910959,1.5954263929,0.7273897727 H,0,-3.3549503279,1.2006035676,0.9226716757 H,0,-2.3436376754,2.6744650057,0.7097290179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4735 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4583 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.151 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.7529 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.0961 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.151 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7529 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0961 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1751 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.3286 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4962 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6738 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0081 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3181 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6738 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3181 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0081 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1751 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.3286 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4962 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.3867 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.6739 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9393 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 123.6739 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 123.3867 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9393 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -180.0 calculate D2E/DX2 analytically ! ! D11 D(6,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,13) -180.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -180.0 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285102 0.827174 0.526991 2 6 0 -1.336051 -0.659191 0.554443 3 6 0 -0.072566 -1.379773 0.318745 4 6 0 1.087515 -0.736272 0.086880 5 6 0 1.137463 0.720883 0.059967 6 6 0 0.024445 1.450395 0.266474 7 1 0 -0.125260 -2.468541 0.341826 8 1 0 2.019668 -1.271526 -0.086966 9 1 0 2.103847 1.184297 -0.132324 10 1 0 0.046429 2.540325 0.249315 11 6 0 -2.469631 -1.343540 0.781668 12 1 0 -2.518320 -2.421692 0.803848 13 1 0 -3.426104 -0.875214 0.961007 14 6 0 -2.368891 1.595426 0.727390 15 1 0 -3.354950 1.200604 0.922672 16 1 0 -2.343638 2.674465 0.709729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487491 0.000000 3 C 2.526703 1.473495 0.000000 4 C 2.875305 2.469459 1.346716 0.000000 5 C 2.469459 2.875305 2.438009 1.458259 0.000000 6 C 1.473495 2.526703 2.832313 2.438009 1.346716 7 H 3.498750 2.187456 1.090286 2.129924 3.441850 8 H 3.962700 3.470909 2.133955 1.088866 2.183934 9 H 3.470909 3.962700 3.393331 2.183934 1.088866 10 H 2.187456 3.498750 3.922518 3.441850 2.129924 11 C 2.485954 1.343492 2.441625 3.674887 4.218272 12 H 3.486059 2.136908 2.702339 4.044346 4.877897 13 H 2.769546 2.140160 3.451565 4.599583 4.917879 14 C 1.343492 2.485954 3.780465 4.218272 3.674887 15 H 2.140160 2.769546 4.218663 4.917879 4.599583 16 H 2.136908 3.486059 4.663420 4.877897 4.044346 6 7 8 9 10 6 C 0.000000 7 H 3.922518 0.000000 8 H 3.393331 2.493477 0.000000 9 H 2.133955 4.305457 2.457684 0.000000 10 H 1.090286 5.012661 4.305457 2.493477 0.000000 11 C 3.780465 2.637264 4.573130 5.304908 4.658150 12 H 4.663420 2.437703 4.765477 5.936666 5.613115 13 H 4.218663 3.717209 5.559834 6.001443 4.922489 14 C 2.441625 4.658150 5.304908 4.573130 2.637264 15 H 3.451565 4.922489 6.001443 5.559834 3.717209 16 H 2.702339 5.613115 5.936666 4.765477 2.437703 11 12 13 14 15 11 C 0.000000 12 H 1.079479 0.000000 13 H 1.079969 1.800101 0.000000 14 C 2.941193 4.020624 2.697469 0.000000 15 H 2.697469 3.719556 2.077390 1.079969 0.000000 16 H 4.020624 5.100018 3.719556 1.079479 1.800101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620523 0.743745 0.000000 2 6 0 0.620523 -0.743745 0.000000 3 6 0 -0.690603 -1.416157 -0.000001 4 6 0 -1.848893 -0.729129 0.000000 5 6 0 -1.848893 0.729129 0.000000 6 6 0 -0.690603 1.416157 0.000001 7 1 0 -0.674954 -2.506330 -0.000001 8 1 0 -2.816320 -1.228842 -0.000001 9 1 0 -2.816320 1.228842 0.000001 10 1 0 -0.674954 2.506330 0.000001 11 6 0 1.750415 -1.470597 0.000001 12 1 0 1.762357 -2.550009 0.000001 13 1 0 2.740261 -1.038695 0.000002 14 6 0 1.750415 1.470597 -0.000001 15 1 0 2.740261 1.038695 -0.000001 16 1 0 1.762357 2.550009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177954 2.3557808 1.3600640 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 186.6645919914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\xylylene_mini_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906236696E-01 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08628 -1.00941 -0.98688 -0.89955 -0.83289 Alpha occ. eigenvalues -- -0.76408 -0.71654 -0.62559 -0.60219 -0.58931 Alpha occ. eigenvalues -- -0.52458 -0.52045 -0.50335 -0.48948 -0.48378 Alpha occ. eigenvalues -- -0.44507 -0.42331 -0.39636 -0.39492 -0.31572 Alpha virt. eigenvalues -- -0.02499 0.04202 0.04231 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14642 0.15760 0.17105 0.19251 0.20050 Alpha virt. eigenvalues -- 0.20134 0.21487 0.21789 0.22056 0.22224 Alpha virt. eigenvalues -- 0.22518 0.22714 0.23027 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169470 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169470 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849242 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853850 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849242 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843583 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841791 0.000000 0.000000 0.000000 14 C 0.000000 4.366050 0.000000 0.000000 15 H 0.000000 0.000000 0.841791 0.000000 16 H 0.000000 0.000000 0.000000 0.843583 Mulliken charges: 1 1 C 0.062139 2 C 0.062139 3 C -0.169470 4 C -0.138153 5 C -0.138153 6 C -0.169470 7 H 0.150758 8 H 0.146150 9 H 0.146150 10 H 0.150758 11 C -0.366050 12 H 0.156417 13 H 0.158209 14 C -0.366050 15 H 0.158209 16 H 0.156417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062139 2 C 0.062139 3 C -0.018713 4 C 0.007997 5 C 0.007997 6 C -0.018713 11 C -0.051423 14 C -0.051423 APT charges: 1 1 C 0.072362 2 C 0.072362 3 C -0.193766 4 C -0.153124 5 C -0.153124 6 C -0.193766 7 H 0.172878 8 H 0.178367 9 H 0.178367 10 H 0.172878 11 C -0.463440 12 H 0.221136 13 H 0.165563 14 C -0.463440 15 H 0.165563 16 H 0.221136 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072362 2 C 0.072362 3 C -0.020887 4 C 0.025243 5 C 0.025243 6 C -0.020887 11 C -0.076741 14 C -0.076741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2472 Y= 0.0000 Z= 0.0000 Tot= 0.2472 N-N= 1.866645919914D+02 E-N=-3.231272885310D+02 KE=-2.480785999219D+01 Exact polarizability: 107.313 0.000 101.888 0.000 0.000 13.023 Approx polarizability: 84.756 0.000 65.476 0.000 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2370 -0.1489 -0.1008 -0.0031 2.7422 3.8955 Low frequencies --- 10.3165 194.4509 336.9583 Diagonal vibrational polarizability: 2.6912306 2.6606449 10.7908182 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 -- 7.1443 194.4507 336.9583 Red. masses -- 3.1309 3.1768 2.5155 Frc consts -- 0.0001 0.0708 0.1683 IR Inten -- 0.0000 0.8248 0.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 0.00 13 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.5681 411.0936 419.8065 Red. masses -- 2.0956 2.2752 2.9196 Frc consts -- 0.1845 0.2265 0.3032 IR Inten -- 0.0000 9.2681 2.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 13 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5236 553.9796 576.5945 Red. masses -- 4.7328 6.8556 1.0738 Frc consts -- 0.6252 1.2396 0.2103 IR Inten -- 0.4060 0.8626 12.2530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 7 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 11 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 12 1 -0.12 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 13 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 14 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 15 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.12 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 595.0687 707.8708 806.0828 Red. masses -- 1.1190 2.6719 1.2624 Frc consts -- 0.2335 0.7888 0.4833 IR Inten -- 0.0000 0.0000 73.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.27 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.27 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 9 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6135 836.6103 896.3075 Red. masses -- 5.9984 3.4529 1.5230 Frc consts -- 2.3626 1.4239 0.7209 IR Inten -- 1.9316 0.7502 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 6 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 7 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 8 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 10 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 11 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 13 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 14 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 15 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.02 0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4476 954.1263 959.4233 Red. masses -- 1.5682 1.5652 1.4486 Frc consts -- 0.8364 0.8395 0.7856 IR Inten -- 5.9352 2.6784 0.0335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 2 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 3 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 0.11 4 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 5 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 6 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 0.11 7 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 -0.54 8 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 0.42 9 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 0.42 10 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 -0.54 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 -0.01 12 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 0.02 13 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 0.10 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 -0.01 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 984.1676 1029.1894 1036.7797 Red. masses -- 1.6654 1.3927 1.3614 Frc consts -- 0.9504 0.8692 0.8622 IR Inten -- 0.0000 0.0000 188.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1885 1163.7186 1194.7771 Red. masses -- 1.8802 1.4211 1.0641 Frc consts -- 1.3384 1.1339 0.8950 IR Inten -- 3.3383 16.1355 3.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 4 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 8 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 9 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 10 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -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 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 13 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 14 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 15 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 16 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.2196 1315.0236 1330.1203 Red. masses -- 1.3566 1.2486 1.1716 Frc consts -- 1.2856 1.2722 1.2213 IR Inten -- 0.0095 7.4235 33.1639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 2 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 3 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 4 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 5 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 6 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 7 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 8 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 9 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 10 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 13 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 14 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6515 1378.1818 1414.7102 Red. masses -- 1.5145 1.7713 5.9960 Frc consts -- 1.6374 1.9822 7.0704 IR Inten -- 2.0624 4.0927 23.3565 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 4 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 7 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 9 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 10 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 13 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 14 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.9038 1748.9804 1748.9821 Red. masses -- 10.1070 9.7337 9.4645 Frc consts -- 17.5331 17.5427 17.0576 IR Inten -- 0.3048 1.3463 0.8884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 2 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 3 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 4 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 5 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 6 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 7 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 -0.03 0.11 0.00 8 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 9 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 10 1 -0.04 0.17 0.00 0.11 0.07 0.00 0.03 0.11 0.00 11 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 12 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 13 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 14 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 16 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.2470 2726.9992 2727.0627 Red. masses -- 9.7936 1.0956 1.0941 Frc consts -- 18.0010 4.8004 4.7940 IR Inten -- 0.0335 43.1803 36.5951 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 8 1 -0.03 -0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 9 1 0.03 -0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 10 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 11 6 0.19 -0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 13 1 0.10 0.05 0.00 0.49 0.18 0.00 -0.49 -0.18 0.00 14 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 -0.10 0.05 0.00 0.49 -0.18 0.00 0.49 -0.18 0.00 16 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.2753 2747.8534 2754.9524 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7482 4.7570 4.7997 IR Inten -- 99.1184 38.0344 97.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 1 -0.01 0.54 0.00 -0.01 0.61 0.00 -0.01 0.44 0.00 8 1 -0.39 -0.20 0.00 -0.31 -0.16 0.00 0.49 0.25 0.00 9 1 0.39 -0.20 0.00 -0.31 0.16 0.00 -0.49 0.25 0.00 10 1 0.01 0.54 0.00 -0.01 -0.61 0.00 0.01 0.44 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2763.8120 2781.9500 2788.7024 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8616 4.8078 4.8319 IR Inten -- 190.3479 238.4425 116.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 9 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 10 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.06 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 13 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.86264 766.090461326.95310 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.11306 0.06527 Rotational constants (GHZ): 3.21780 2.35578 1.36006 Zero-point vibrational energy 325797.7 (Joules/Mol) 77.86751 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.28 279.77 484.81 556.18 591.47 (Kelvin) 604.01 681.29 797.05 829.59 856.17 1018.47 1159.77 1176.36 1203.69 1289.58 1368.92 1372.77 1380.39 1416.00 1480.77 1491.69 1581.49 1674.33 1719.02 1824.68 1892.02 1913.74 1949.04 1982.89 2035.45 2468.80 2516.39 2516.39 2541.23 3923.54 3923.63 3948.40 3953.54 3963.76 3976.50 4002.60 4012.32 Zero-point correction= 0.124090 (Hartree/Particle) Thermal correction to Energy= 0.131220 Thermal correction to Enthalpy= 0.132164 Thermal correction to Gibbs Free Energy= 0.090957 Sum of electronic and zero-point Energies= 0.211380 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.342 27.501 86.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.539 19.056 Vibration 1 0.593 1.987 8.679 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.013 Vibration 5 0.775 1.446 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.145542D-41 -41.837011 -96.333279 Total V=0 0.173862D+16 15.240204 35.091867 Vib (Bot) 0.129047D-54 -54.889251 -126.387172 Vib (Bot) 1 0.290041D+02 1.462459 3.367436 Vib (Bot) 2 0.102758D+01 0.011814 0.027203 Vib (Bot) 3 0.552118D+00 -0.257968 -0.593993 Vib (Bot) 4 0.465561D+00 -0.332024 -0.764513 Vib (Bot) 5 0.430017D+00 -0.366514 -0.843930 Vib (Bot) 6 0.418325D+00 -0.378487 -0.871498 Vib (Bot) 7 0.355152D+00 -0.449586 -1.035210 Vib (Bot) 8 0.282199D+00 -0.549445 -1.265143 Vib (Bot) 9 0.265180D+00 -0.576459 -1.327345 Vib (Bot) 10 0.252200D+00 -0.598254 -1.377531 Vib (V=0) 0.154157D+03 2.187965 5.037975 Vib (V=0) 1 0.295084D+02 1.469945 3.384674 Vib (V=0) 2 0.164277D+01 0.215576 0.496381 Vib (V=0) 3 0.124487D+01 0.095125 0.219033 Vib (V=0) 4 0.118319D+01 0.073054 0.168213 Vib (V=0) 5 0.115948D+01 0.064264 0.147972 Vib (V=0) 6 0.115192D+01 0.061421 0.141427 Vib (V=0) 7 0.111330D+01 0.046611 0.107326 Vib (V=0) 8 0.107414D+01 0.031061 0.071520 Vib (V=0) 9 0.106597D+01 0.027744 0.063884 Vib (V=0) 10 0.106000D+01 0.025308 0.058273 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270298D+06 5.431842 12.507280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159292 -0.000058681 -0.000030097 2 6 0.000162891 0.000046490 -0.000032069 3 6 -0.000052334 -0.000118560 0.000011540 4 6 0.000072170 0.000020780 -0.000014195 5 6 0.000070558 -0.000026181 -0.000013340 6 6 -0.000044082 0.000122209 0.000007089 7 1 0.000013559 0.000125949 -0.000004113 8 1 -0.000080419 0.000051222 0.000014937 9 1 -0.000083716 -0.000045011 0.000016719 10 1 0.000004900 -0.000126647 0.000000551 11 6 -0.000100774 -0.000019733 0.000019699 12 1 -0.000003238 -0.000010629 0.000000761 13 1 -0.000008944 -0.000010527 0.000001863 14 6 -0.000099160 0.000027298 0.000018839 15 1 -0.000008201 0.000011176 0.000001458 16 1 -0.000002503 0.000010847 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162891 RMS 0.000060938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126516 RMS 0.000036070 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02893 Eigenvalues --- 0.03045 0.04438 0.04449 0.08569 0.08590 Eigenvalues --- 0.10409 0.10592 0.10776 0.10933 0.11209 Eigenvalues --- 0.11225 0.14607 0.14735 0.15349 0.16556 Eigenvalues --- 0.18509 0.26222 0.26366 0.26902 0.26947 Eigenvalues --- 0.27516 0.27962 0.28021 0.28086 0.37875 Eigenvalues --- 0.38712 0.39891 0.42598 0.66348 0.71797 Eigenvalues --- 0.75051 0.76631 Angle between quadratic step and forces= 26.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012948 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81095 -0.00002 0.00000 -0.00006 -0.00006 2.81089 R2 2.78450 -0.00005 0.00000 -0.00015 -0.00015 2.78435 R3 2.53883 0.00012 0.00000 0.00019 0.00019 2.53902 R4 2.78450 -0.00005 0.00000 -0.00015 -0.00015 2.78435 R5 2.53883 0.00012 0.00000 0.00019 0.00019 2.53902 R6 2.54492 -0.00001 0.00000 0.00006 0.00006 2.54499 R7 2.06034 -0.00013 0.00000 -0.00048 -0.00048 2.05986 R8 2.75571 -0.00006 0.00000 -0.00014 -0.00014 2.75557 R9 2.05766 -0.00010 0.00000 -0.00034 -0.00034 2.05732 R10 2.54492 -0.00001 0.00000 0.00006 0.00006 2.54499 R11 2.05766 -0.00010 0.00000 -0.00034 -0.00034 2.05732 R12 2.06034 -0.00013 0.00000 -0.00048 -0.00048 2.05986 R13 2.03992 0.00001 0.00000 0.00004 0.00004 2.03996 R14 2.04085 0.00000 0.00000 -0.00002 -0.00002 2.04082 R15 2.04085 0.00000 0.00000 -0.00002 -0.00002 2.04082 R16 2.03992 0.00001 0.00000 0.00004 0.00004 2.03996 A1 2.04467 0.00001 0.00000 0.00009 0.00009 2.04476 A2 2.14244 -0.00002 0.00000 -0.00014 -0.00014 2.14230 A3 2.09607 0.00001 0.00000 0.00005 0.00005 2.09612 A4 2.04467 0.00001 0.00000 0.00009 0.00009 2.04476 A5 2.14244 -0.00002 0.00000 -0.00014 -0.00014 2.14230 A6 2.09607 0.00001 0.00000 0.00005 0.00005 2.09612 A7 2.13236 -0.00002 0.00000 -0.00017 -0.00017 2.13219 A8 2.03032 0.00002 0.00000 0.00018 0.00018 2.03050 A9 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A10 2.10616 0.00001 0.00000 0.00008 0.00008 2.10623 A11 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A12 2.04759 -0.00001 0.00000 -0.00005 -0.00005 2.04754 A13 2.10616 0.00001 0.00000 0.00008 0.00008 2.10623 A14 2.04759 -0.00001 0.00000 -0.00005 -0.00005 2.04754 A15 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A16 2.13236 -0.00002 0.00000 -0.00017 -0.00017 2.13219 A17 2.03032 0.00002 0.00000 0.00018 0.00018 2.03050 A18 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A19 2.15350 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A20 2.15852 0.00002 0.00000 0.00015 0.00015 2.15867 A21 1.97116 -0.00001 0.00000 -0.00007 -0.00007 1.97110 A22 2.15852 0.00002 0.00000 0.00015 0.00015 2.15867 A23 2.15350 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A24 1.97116 -0.00001 0.00000 -0.00007 -0.00007 1.97110 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D14 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.442421D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0903 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4583 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0889 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0889 -DE/DX = -0.0001 ! ! R12 R(6,10) 1.0903 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.151 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7529 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0961 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.151 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7529 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1751 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3286 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4962 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6738 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0081 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3181 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6738 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3181 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0081 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1751 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3286 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4962 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3867 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6739 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9393 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.6739 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.3867 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9393 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9999 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -180.0 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) -180.0 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -180.0 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) -180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -180.0 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! 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For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 11:01:06 2017.