Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3184. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3diene.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 -2.71873 -1.13955 -0.45112 C -1.56561 -1.55529 0.12463 C -0.58463 -0.60643 0.64635 C -0.88537 0.81546 0.5138 C -2.13039 1.1974 -0.14339 C -3.01054 0.27163 -0.59292 H 0.88962 -2.0956 1.12547 H -3.45783 -1.84889 -0.82398 H -1.33703 -2.61444 0.23611 C 0.6316 -1.0444 1.10564 C 0.04291 1.76569 0.85107 H -2.32779 2.26491 -0.24802 H -3.94752 0.55303 -1.06823 H -0.06655 2.80518 0.56461 H 1.24719 -0.46885 1.78915 H 0.86727 1.59267 1.53324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,8) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,9) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.3719 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,11) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0877 estimate D2E/DX2 ! ! R13 R(7,10) 1.0826 estimate D2E/DX2 ! ! R14 R(10,15) 1.0851 estimate D2E/DX2 ! ! R15 R(11,14) 1.0838 estimate D2E/DX2 ! ! R16 R(11,16) 1.0839 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8244 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5296 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.646 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6094 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3785 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0024 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5123 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4944 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6114 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.1583 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9029 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4923 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6885 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9992 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3092 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1829 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9394 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8776 estimate D2E/DX2 ! ! A19 A(3,10,7) 121.8319 estimate D2E/DX2 ! ! A20 A(3,10,15) 122.9924 estimate D2E/DX2 ! ! A21 A(7,10,15) 111.6102 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.1096 estimate D2E/DX2 ! ! A23 A(4,11,16) 124.0098 estimate D2E/DX2 ! ! A24 A(14,11,16) 113.3442 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.1536 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9856 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.8966 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0646 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2781 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6104 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7702 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.3413 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.5746 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -173.5937 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.4554 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 7.5255 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8083 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -173.1771 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 172.1279 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.2408 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -1.9256 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -158.8318 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -174.6539 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 28.4399 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.6941 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -178.9456 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 174.0954 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -6.5443 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 166.3711 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -22.5943 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -5.8199 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 165.2147 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -1.171 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 178.945 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.4961 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.3879 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 -2.718729 -1.139552 -0.451121 2 6 0 -1.565609 -1.555285 0.124634 3 6 0 -0.584630 -0.606431 0.646346 4 6 0 -0.885372 0.815462 0.513798 5 6 0 -2.130389 1.197397 -0.143388 6 6 0 -3.010543 0.271633 -0.592920 7 1 0 0.889624 -2.095604 1.125469 8 1 0 -3.457825 -1.848893 -0.823981 9 1 0 -1.337029 -2.614436 0.236106 10 6 0 0.631600 -1.044396 1.105641 11 6 0 0.042906 1.765686 0.851070 12 1 0 -2.327787 2.264908 -0.248018 13 1 0 -3.947519 0.553027 -1.068229 14 1 0 -0.066546 2.805175 0.564607 15 1 0 1.247194 -0.468849 1.789145 16 1 0 0.867274 1.592674 1.533241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848569 2.496921 1.459382 0.000000 5 C 2.429439 2.822777 2.503367 1.458710 0.000000 6 C 1.448001 2.437283 2.862137 2.457016 1.354175 7 H 4.052145 2.705880 2.149563 3.463966 4.644818 8 H 1.090162 2.136951 3.458442 3.937760 3.391928 9 H 2.134633 1.089255 2.183228 3.470635 3.911970 10 C 3.695574 2.459900 1.371853 2.471953 3.770185 11 C 4.214586 3.760835 2.462245 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180727 3.397263 3.948814 3.456650 2.138342 14 H 4.860725 4.631887 3.451688 2.152212 2.710287 15 H 4.604039 3.444242 2.163446 2.797106 4.233099 16 H 4.925664 4.220514 2.780408 2.171426 3.457356 6 7 8 9 10 6 C 0.000000 7 H 4.875241 0.000000 8 H 2.179468 4.770905 0.000000 9 H 3.437634 2.453189 2.491509 0.000000 10 C 4.228741 1.082593 4.592826 2.663948 0.000000 11 C 3.693352 3.962548 5.303404 4.633343 2.882348 12 H 2.135008 5.590373 4.304890 5.002397 4.641321 13 H 1.087670 5.935108 2.463468 4.306828 5.314678 14 H 4.052878 5.024586 5.923622 5.576219 3.949598 15 H 4.934660 1.792946 5.556091 3.700498 1.085075 16 H 4.615536 3.710818 6.008940 4.923544 2.681888 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 H 2.706186 4.940035 6.016133 3.734252 0.000000 16 H 1.083916 3.719301 5.570525 1.811196 2.111801 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844894 -0.738249 -0.007786 2 6 0 -0.672987 -1.416801 0.006872 3 6 0 0.612699 -0.723846 0.047505 4 6 0 0.591992 0.735343 0.058980 5 6 0 -0.702619 1.405817 0.011202 6 6 0 -1.863962 0.709626 -0.008527 7 1 0 1.799013 -2.503823 -0.164541 8 1 0 -2.803765 -1.256770 -0.020218 9 1 0 -0.648115 -2.505771 0.007793 10 6 0 1.785692 -1.425434 -0.070156 11 6 0 1.752897 1.456602 -0.043307 12 1 0 -0.695387 2.496400 0.002818 13 1 0 -2.831309 1.206534 -0.027139 14 1 0 1.753925 2.519770 -0.253664 15 1 0 2.740309 -1.042733 0.275725 16 1 0 2.732420 1.068046 0.210529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2816351 2.3349963 1.3669700 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 186.7725469086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.984146270172E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.08975 -1.00569 -0.98154 -0.89208 -0.83469 Alpha occ. eigenvalues -- -0.76621 -0.71658 -0.62536 -0.59931 -0.58451 Alpha occ. eigenvalues -- -0.52425 -0.52180 -0.49975 -0.49477 -0.47954 Alpha occ. eigenvalues -- -0.44758 -0.42726 -0.39183 -0.38801 -0.30904 Alpha virt. eigenvalues -- -0.03069 0.03834 0.03881 0.09692 0.14727 Alpha virt. eigenvalues -- 0.14911 0.16397 0.17291 0.18942 0.19722 Alpha virt. eigenvalues -- 0.19862 0.21269 0.21638 0.22031 0.22198 Alpha virt. eigenvalues -- 0.22484 0.22692 0.22954 0.23026 0.24106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135956 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940840 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.950200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166152 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139618 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848770 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.350100 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848994 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853364 0.000000 0.000000 0.000000 14 H 0.000000 0.847917 0.000000 0.000000 15 H 0.000000 0.000000 0.842376 0.000000 16 H 0.000000 0.000000 0.000000 0.842007 Mulliken charges: 1 1 C -0.135956 2 C -0.171564 3 C 0.059160 4 C 0.049800 5 C -0.166152 6 C -0.139618 7 H 0.150922 8 H 0.145924 9 H 0.151230 10 C -0.358986 11 C -0.350100 12 H 0.151006 13 H 0.146636 14 H 0.152083 15 H 0.157624 16 H 0.157993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009967 2 C -0.020334 3 C 0.059160 4 C 0.049800 5 C -0.015146 6 C 0.007018 10 C -0.050440 11 C -0.040025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3062 Y= 0.0265 Z= 0.3416 Tot= 0.4595 N-N= 1.867725469086D+02 E-N=-3.234040091351D+02 KE=-2.478509797055D+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 0.004590505 -0.008822750 0.002294104 2 6 -0.008149383 -0.002337586 -0.005619696 3 6 0.035715635 -0.017869609 0.006819798 4 6 0.028226916 0.031095685 0.003978035 5 6 -0.009660288 -0.000534411 -0.005988183 6 6 0.003198559 0.009050045 0.001491552 7 1 0.001883805 0.002284671 -0.004819899 8 1 0.000285977 0.000360869 0.000252217 9 1 0.000105243 -0.000138589 -0.000163701 10 6 -0.036599352 -0.002557278 0.017816633 11 6 -0.025351343 -0.008849830 0.004119335 12 1 -0.000002385 -0.000337991 0.000286096 13 1 -0.000295531 0.000031013 -0.000109199 14 1 -0.000166694 -0.002383483 0.002096283 15 1 0.004716702 0.003235759 -0.013526173 16 1 0.001501632 -0.002226514 -0.008927202 ------------------------------------------------------------------- Cartesian Forces: Max 0.036599352 RMS 0.011725329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027719020 RMS 0.006107850 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 --- 0.01308 0.01574 0.01689 0.01832 0.01903 Eigenvalues --- 0.02026 0.02087 0.02187 0.02389 0.02461 Eigenvalues --- 0.02478 0.02543 0.02892 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.22425 0.24363 0.24698 Eigenvalues --- 0.24838 0.34739 0.34794 0.34899 0.35083 Eigenvalues --- 0.35342 0.35388 0.35495 0.35525 0.35542 Eigenvalues --- 0.35683 0.37006 0.38077 0.50622 0.50873 Eigenvalues --- 0.51675 0.53325 RFO step: Lambda=-1.58119423D-02 EMin= 1.30788385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04336924 RMS(Int)= 0.01336632 Iteration 2 RMS(Cart)= 0.01302460 RMS(Int)= 0.00376579 Iteration 3 RMS(Cart)= 0.00048345 RMS(Int)= 0.00373564 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00373564 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00373564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00500 0.00000 -0.00937 -0.00946 2.54972 R2 2.73632 0.00695 0.00000 0.01630 0.01617 2.75249 R3 2.06011 -0.00051 0.00000 -0.00142 -0.00142 2.05869 R4 2.76109 0.00642 0.00000 0.01721 0.01724 2.77833 R5 2.05839 0.00014 0.00000 0.00038 0.00038 2.05878 R6 2.75783 0.01904 0.00000 0.05036 0.05049 2.80833 R7 2.59243 -0.02772 0.00000 -0.05310 -0.05310 2.53933 R8 2.75656 0.00733 0.00000 0.01947 0.01956 2.77612 R9 2.58994 -0.02627 0.00000 -0.05007 -0.05007 2.53987 R10 2.55902 -0.00433 0.00000 -0.00813 -0.00817 2.55085 R11 2.06101 -0.00036 0.00000 -0.00099 -0.00099 2.06002 R12 2.05540 0.00031 0.00000 0.00085 0.00085 2.05624 R13 2.04580 -0.00186 0.00000 -0.00499 -0.00499 2.04082 R14 2.05049 -0.00413 0.00000 -0.01117 -0.01117 2.03933 R15 2.04805 -0.00282 0.00000 -0.00761 -0.00761 2.04044 R16 2.04830 -0.00412 0.00000 -0.01111 -0.01111 2.03720 A1 2.10878 0.00124 0.00000 0.00170 0.00157 2.11035 A2 2.12109 -0.00059 0.00000 -0.00064 -0.00061 2.12048 A3 2.05331 -0.00066 0.00000 -0.00104 -0.00101 2.05230 A4 2.12249 0.00113 0.00000 0.00377 0.00383 2.12631 A5 2.11845 -0.00059 0.00000 -0.00202 -0.00205 2.11641 A6 2.04208 -0.00054 0.00000 -0.00176 -0.00179 2.04029 A7 2.05098 -0.00201 0.00000 -0.00475 -0.00469 2.04628 A8 2.10302 -0.00377 0.00000 -0.01380 -0.01419 2.08884 A9 2.12252 0.00592 0.00000 0.02286 0.02250 2.14502 A10 2.06225 -0.00389 0.00000 -0.01082 -0.01116 2.05109 A11 2.11015 0.00805 0.00000 0.03200 0.03121 2.14136 A12 2.10299 -0.00390 0.00000 -0.01325 -0.01414 2.08884 A13 2.12386 0.00079 0.00000 0.00249 0.00267 2.12653 A14 2.04202 -0.00045 0.00000 -0.00157 -0.00166 2.04036 A15 2.11724 -0.00034 0.00000 -0.00094 -0.00103 2.11622 A16 2.09759 0.00277 0.00000 0.00823 0.00816 2.10575 A17 2.05843 -0.00143 0.00000 -0.00440 -0.00439 2.05404 A18 2.12717 -0.00133 0.00000 -0.00381 -0.00381 2.12336 A19 2.12637 0.00152 0.00000 0.03672 0.01865 2.14501 A20 2.14662 0.00290 0.00000 0.04453 0.02645 2.17308 A21 1.94797 0.00083 0.00000 0.03477 0.01669 1.96465 A22 2.13121 0.00098 0.00000 0.00987 0.00733 2.13855 A23 2.16438 -0.00066 0.00000 0.00053 -0.00201 2.16237 A24 1.97823 0.00038 0.00000 0.00648 0.00394 1.98217 D1 0.02013 -0.00056 0.00000 -0.01192 -0.01175 0.00838 D2 3.14134 -0.00056 0.00000 -0.01248 -0.01241 3.12893 D3 -3.12233 -0.00009 0.00000 -0.00003 0.00008 -3.12226 D4 -0.00113 -0.00009 0.00000 -0.00060 -0.00058 -0.00171 D5 -0.00485 0.00004 0.00000 0.00250 0.00258 -0.00227 D6 3.13479 0.00051 0.00000 0.01367 0.01360 -3.13480 D7 3.13758 -0.00041 0.00000 -0.00894 -0.00880 3.12878 D8 -0.00596 0.00005 0.00000 0.00223 0.00222 -0.00374 D9 -0.01003 0.00032 0.00000 0.00343 0.00319 -0.00684 D10 -3.02978 -0.00137 0.00000 -0.03749 -0.03732 -3.06711 D11 -3.13209 0.00032 0.00000 0.00397 0.00382 -3.12827 D12 0.13135 -0.00137 0.00000 -0.03694 -0.03669 0.09466 D13 -0.01411 0.00047 0.00000 0.01375 0.01370 -0.00041 D14 -3.02251 -0.00142 0.00000 -0.05257 -0.05330 -3.07581 D15 3.00420 0.00145 0.00000 0.05240 0.05282 3.05702 D16 -0.00420 -0.00044 0.00000 -0.01392 -0.01417 -0.01838 D17 -0.03361 0.00509 0.00000 0.11214 0.11250 0.07890 D18 -2.77214 -0.01138 0.00000 -0.25602 -0.25612 -3.02826 D19 -3.04829 0.00393 0.00000 0.07162 0.07172 -2.97657 D20 0.49637 -0.01254 0.00000 -0.29654 -0.29690 0.19947 D21 0.02957 -0.00102 0.00000 -0.02356 -0.02325 0.00632 D22 -3.12319 -0.00110 0.00000 -0.02530 -0.02491 3.13509 D23 3.03854 0.00182 0.00000 0.04607 0.04525 3.08379 D24 -0.11422 0.00173 0.00000 0.04433 0.04359 -0.07063 D25 2.90372 0.00224 0.00000 0.06630 0.06656 2.97029 D26 -0.39434 0.00805 0.00000 0.20696 0.20725 -0.18709 D27 -0.10158 0.00028 0.00000 -0.00186 -0.00216 -0.10373 D28 2.88354 0.00608 0.00000 0.13880 0.13854 3.02208 D29 -0.02044 0.00068 0.00000 0.01537 0.01522 -0.00522 D30 3.12318 0.00020 0.00000 0.00376 0.00376 3.12694 D31 3.13280 0.00077 0.00000 0.01719 0.01695 -3.13344 D32 -0.00677 0.00028 0.00000 0.00558 0.00549 -0.00128 Item Value Threshold Converged? Maximum Force 0.027719 0.000450 NO RMS Force 0.006108 0.000300 NO Maximum Displacement 0.233615 0.001800 NO RMS Displacement 0.052307 0.001200 NO Predicted change in Energy=-1.020035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704808 -1.142855 -0.454991 2 6 0 -1.568072 -1.563188 0.137993 3 6 0 -0.572978 -0.617775 0.664823 4 6 0 -0.863388 0.831538 0.511025 5 6 0 -2.118699 1.205408 -0.154219 6 6 0 -2.988431 0.277707 -0.607022 7 1 0 0.856702 -2.125445 1.145907 8 1 0 -3.446797 -1.848173 -0.827548 9 1 0 -1.355651 -2.624145 0.265139 10 6 0 0.583017 -1.081012 1.169564 11 6 0 0.002362 1.789083 0.885236 12 1 0 -2.324602 2.271044 -0.256101 13 1 0 -3.923714 0.557973 -1.087332 14 1 0 -0.139083 2.829824 0.634793 15 1 0 1.321814 -0.470434 1.665521 16 1 0 0.888947 1.602965 1.469612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349251 0.000000 3 C 2.464628 1.470227 0.000000 4 C 2.867446 2.523975 1.486102 0.000000 5 C 2.438919 2.837905 2.526673 1.469059 0.000000 6 C 1.456555 2.441590 2.872959 2.464259 1.349850 7 H 4.026501 2.685433 2.132720 3.479301 4.651658 8 H 1.089412 2.131454 3.464085 3.955583 3.397289 9 H 2.129091 1.089458 2.190399 3.499219 3.927287 10 C 3.667805 2.433889 1.343755 2.486686 3.778808 11 C 4.209660 3.776553 2.484464 1.344041 2.433114 12 H 3.440759 3.927975 3.501651 2.189933 1.090118 13 H 2.185956 3.398499 3.959780 3.463406 2.132593 14 H 4.853118 4.646222 3.474925 2.129103 2.679580 15 H 4.600261 3.446577 2.147869 2.793403 4.237574 16 H 4.915150 4.223112 2.777876 2.141183 3.441048 6 7 8 9 10 6 C 0.000000 7 H 4.861373 0.000000 8 H 2.185885 4.742521 0.000000 9 H 3.442002 2.432892 2.483745 0.000000 10 C 4.213979 1.079955 4.562499 2.637742 0.000000 11 C 3.668234 4.015143 5.297165 4.658895 2.942014 12 H 2.130073 5.604947 4.307415 5.017313 4.660799 13 H 1.088118 5.919498 2.466673 4.306971 5.300045 14 H 4.021716 5.080110 5.912958 5.600220 4.012736 15 H 4.929745 1.795937 5.554566 3.710574 1.079166 16 H 4.593777 3.742575 5.998831 4.935326 2.717969 11 12 13 14 15 11 C 0.000000 12 H 2.636228 0.000000 13 H 4.562974 2.486507 0.000000 14 H 1.079755 2.425370 4.738191 0.000000 15 H 2.730424 4.950220 6.012602 3.753442 0.000000 16 H 1.078039 3.708276 5.549025 1.805256 2.127144 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841131 -0.734855 -0.008485 2 6 0 -0.679775 -1.421398 0.011277 3 6 0 0.623030 -0.740598 0.039153 4 6 0 0.614253 0.745475 0.035787 5 6 0 -0.692237 1.416471 0.004409 6 6 0 -1.849400 0.721668 -0.013393 7 1 0 1.757222 -2.533940 -0.175389 8 1 0 -2.803787 -1.244860 -0.011149 9 1 0 -0.667139 -2.510672 0.026835 10 6 0 1.753412 -1.463997 -0.028724 11 6 0 1.740025 1.477954 -0.014809 12 1 0 -0.687135 2.506569 0.008531 13 1 0 -2.815744 1.221755 -0.023055 14 1 0 1.731150 2.546102 -0.172453 15 1 0 2.746798 -1.058101 0.085430 16 1 0 2.729578 1.068831 0.109970 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2107708 2.3659467 1.3631596 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 186.7283492886 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000020 -0.000252 0.002449 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891253625348E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.001069454 -0.002107646 0.000968692 2 6 -0.004669968 0.001027293 -0.001608338 3 6 0.003129557 0.000348912 -0.002227101 4 6 0.003108794 0.000352602 0.000134512 5 6 -0.004463651 -0.003023563 -0.002772324 6 6 0.001660880 0.002536725 0.001192961 7 1 -0.000706830 -0.000506342 0.002000024 8 1 -0.000037827 0.000637300 -0.000434613 9 1 0.000617291 0.000021669 -0.000073510 10 6 -0.000905252 -0.001203955 0.003926600 11 6 -0.001708702 0.000634974 0.001801643 12 1 0.000499007 -0.000109089 0.000141308 13 1 -0.000212934 -0.000503366 -0.000362306 14 1 -0.000355585 0.000890469 0.002778720 15 1 0.000893808 0.001296947 -0.003151199 16 1 0.002081958 -0.000292931 -0.002315067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669968 RMS 0.001857217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003548285 RMS 0.001214655 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= -9.29D-03 DEPred=-1.02D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 5.0454D-01 1.5473D+00 Trust test= 9.11D-01 RLast= 5.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01308 0.01528 0.01677 0.01827 0.01864 Eigenvalues --- 0.02024 0.02087 0.02179 0.02186 0.02391 Eigenvalues --- 0.02470 0.02478 0.03575 0.15974 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16072 0.21987 0.22371 0.24393 0.24891 Eigenvalues --- 0.25267 0.34226 0.34742 0.34798 0.34899 Eigenvalues --- 0.35085 0.35392 0.35486 0.35535 0.35565 Eigenvalues --- 0.35690 0.37114 0.37961 0.50183 0.50936 Eigenvalues --- 0.51733 0.53458 RFO step: Lambda=-2.37082256D-03 EMin= 1.30813231D-02 Quartic linear search produced a step of 0.20299. Iteration 1 RMS(Cart)= 0.05081398 RMS(Int)= 0.00303906 Iteration 2 RMS(Cart)= 0.00333056 RMS(Int)= 0.00081770 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00081765 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54972 -0.00187 -0.00192 -0.00328 -0.00531 2.54441 R2 2.75249 -0.00003 0.00328 -0.00173 0.00130 2.75379 R3 2.05869 -0.00024 -0.00029 -0.00068 -0.00096 2.05773 R4 2.77833 0.00244 0.00350 0.00627 0.00990 2.78823 R5 2.05878 0.00009 0.00008 0.00027 0.00035 2.05913 R6 2.80833 0.00033 0.01025 -0.00358 0.00691 2.81524 R7 2.53933 0.00057 -0.01078 0.00620 -0.00458 2.53475 R8 2.77612 0.00300 0.00397 0.00778 0.01185 2.78797 R9 2.53987 0.00152 -0.01016 0.00813 -0.00203 2.53784 R10 2.55085 -0.00234 -0.00166 -0.00441 -0.00621 2.54464 R11 2.06002 -0.00021 -0.00020 -0.00064 -0.00084 2.05919 R12 2.05624 0.00021 0.00017 0.00064 0.00081 2.05705 R13 2.04082 0.00027 -0.00101 0.00135 0.00034 2.04116 R14 2.03933 -0.00010 -0.00227 0.00071 -0.00156 2.03777 R15 2.04044 0.00026 -0.00154 0.00158 0.00004 2.04048 R16 2.03720 0.00051 -0.00225 0.00274 0.00048 2.03768 A1 2.11035 -0.00037 0.00032 -0.00306 -0.00287 2.10749 A2 2.12048 0.00084 -0.00012 0.00635 0.00628 2.12676 A3 2.05230 -0.00047 -0.00021 -0.00327 -0.00342 2.04888 A4 2.12631 0.00106 0.00078 0.00466 0.00565 2.13197 A5 2.11641 -0.00001 -0.00042 0.00160 0.00101 2.11742 A6 2.04029 -0.00104 -0.00036 -0.00595 -0.00649 2.03380 A7 2.04628 -0.00063 -0.00095 -0.00115 -0.00252 2.04377 A8 2.08884 0.00139 -0.00288 0.00996 0.00569 2.09452 A9 2.14502 -0.00066 0.00457 -0.00331 -0.00013 2.14489 A10 2.05109 -0.00147 -0.00226 -0.00521 -0.00757 2.04353 A11 2.14136 -0.00008 0.00634 -0.00219 0.00313 2.14450 A12 2.08884 0.00161 -0.00287 0.01020 0.00631 2.09516 A13 2.12653 0.00112 0.00054 0.00512 0.00584 2.13237 A14 2.04036 -0.00104 -0.00034 -0.00604 -0.00647 2.03390 A15 2.11622 -0.00008 -0.00021 0.00098 0.00067 2.11689 A16 2.10575 0.00029 0.00166 -0.00018 0.00131 2.10706 A17 2.05404 -0.00074 -0.00089 -0.00425 -0.00507 2.04896 A18 2.12336 0.00045 -0.00077 0.00442 0.00372 2.12708 A19 2.14501 0.00095 0.00379 0.00662 0.00674 2.15175 A20 2.17308 -0.00146 0.00537 -0.01186 -0.01016 2.16291 A21 1.96465 0.00053 0.00339 0.00415 0.00387 1.96852 A22 2.13855 0.00151 0.00149 0.01055 0.01150 2.15005 A23 2.16237 -0.00050 -0.00041 -0.00322 -0.00416 2.15821 A24 1.98217 -0.00100 0.00080 -0.00751 -0.00725 1.97492 D1 0.00838 -0.00046 -0.00239 -0.01942 -0.02179 -0.01340 D2 3.12893 -0.00012 -0.00252 -0.00099 -0.00346 3.12547 D3 -3.12226 -0.00046 0.00002 -0.02168 -0.02167 3.13926 D4 -0.00171 -0.00012 -0.00012 -0.00325 -0.00335 -0.00506 D5 -0.00227 -0.00001 0.00052 -0.00154 -0.00100 -0.00328 D6 -3.13480 0.00006 0.00276 0.00037 0.00310 -3.13169 D7 3.12878 -0.00001 -0.00179 0.00070 -0.00106 3.12773 D8 -0.00374 0.00006 0.00045 0.00261 0.00305 -0.00069 D9 -0.00684 0.00055 0.00065 0.02672 0.02734 0.02050 D10 -3.06711 -0.00079 -0.00758 -0.04648 -0.05405 -3.12115 D11 -3.12827 0.00021 0.00078 0.00897 0.00977 -3.11850 D12 0.09466 -0.00112 -0.00745 -0.06422 -0.07162 0.02304 D13 -0.00041 -0.00018 0.00278 -0.01401 -0.01121 -0.01162 D14 -3.07581 -0.00133 -0.01082 -0.06354 -0.07428 3.13310 D15 3.05702 0.00131 0.01072 0.06241 0.07301 3.13003 D16 -0.01838 0.00016 -0.00288 0.01288 0.00994 -0.00844 D17 0.07890 -0.00114 0.02284 -0.06701 -0.04405 0.03485 D18 -3.02826 -0.00212 -0.05199 -0.02482 -0.07670 -3.10495 D19 -2.97657 -0.00256 0.01456 -0.14468 -0.13024 -3.10680 D20 0.19947 -0.00355 -0.06027 -0.10250 -0.16289 0.03658 D21 0.00632 -0.00028 -0.00472 -0.00562 -0.01022 -0.00390 D22 3.13509 -0.00017 -0.00506 -0.00010 -0.00503 3.13005 D23 3.08379 0.00077 0.00919 0.04189 0.05087 3.13465 D24 -0.07063 0.00088 0.00885 0.04741 0.05605 -0.01457 D25 2.97029 0.00281 0.01351 0.11866 0.13238 3.10267 D26 -0.18709 0.00314 0.04207 0.10407 0.14635 -0.04074 D27 -0.10373 0.00175 -0.00044 0.06867 0.06803 -0.03571 D28 3.02208 0.00208 0.02812 0.05408 0.08199 3.10407 D29 -0.00522 0.00039 0.00309 0.01403 0.01709 0.01187 D30 3.12694 0.00031 0.00076 0.01200 0.01275 3.13969 D31 -3.13344 0.00028 0.00344 0.00832 0.01171 -3.12173 D32 -0.00128 0.00020 0.00111 0.00628 0.00737 0.00609 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.233437 0.001800 NO RMS Displacement 0.050690 0.001200 NO Predicted change in Energy=-1.600926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.707685 -1.145596 -0.458306 2 6 0 -1.569572 -1.563224 0.127520 3 6 0 -0.549732 -0.619450 0.623730 4 6 0 -0.840667 0.834046 0.475092 5 6 0 -2.116185 1.201387 -0.168887 6 6 0 -2.988071 0.276074 -0.612561 7 1 0 0.810972 -2.134996 1.262292 8 1 0 -3.456150 -1.846488 -0.824721 9 1 0 -1.357325 -2.623623 0.261030 10 6 0 0.579544 -1.083201 1.179463 11 6 0 0.001237 1.792542 0.894661 12 1 0 -2.324916 2.266739 -0.262955 13 1 0 -3.928698 0.552681 -1.085470 14 1 0 -0.188216 2.846788 0.758322 15 1 0 1.350758 -0.452141 1.591551 16 1 0 0.931326 1.590979 1.401639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346442 0.000000 3 C 2.470707 1.475468 0.000000 4 C 2.876799 2.529627 1.489761 0.000000 5 C 2.437614 2.833675 2.529321 1.475328 0.000000 6 C 1.457243 2.437802 2.876783 2.470965 1.346565 7 H 4.039841 2.698447 2.134515 3.487522 4.663472 8 H 1.088903 2.132177 3.471440 3.964281 3.393400 9 H 2.127318 1.089642 2.190997 3.502604 3.923187 10 C 3.673153 2.440431 1.341330 2.487765 3.782108 11 C 4.219175 3.783796 2.488911 1.342965 2.442146 12 H 3.439288 3.923217 3.502510 2.190962 1.089675 13 H 2.183656 3.393210 3.963921 3.471377 2.132170 14 H 4.875145 4.664146 3.487638 2.134723 2.698912 15 H 4.599320 3.450538 2.139282 2.775446 4.225279 16 H 4.918398 4.222187 2.772124 2.138082 3.450457 6 7 8 9 10 6 C 0.000000 7 H 4.874532 0.000000 8 H 2.183891 4.758906 0.000000 9 H 3.439584 2.437784 2.487541 0.000000 10 C 4.217446 1.080136 4.570140 2.639674 0.000000 11 C 3.675236 4.026956 5.305878 4.663657 2.947108 12 H 2.127145 5.615643 4.302779 5.012627 4.662462 13 H 1.088546 5.932964 2.459127 4.302782 5.303798 14 H 4.040678 5.105932 5.933992 5.616005 4.026366 15 H 4.920756 1.797716 5.557781 3.717436 1.078343 16 H 4.598658 3.730522 6.001900 4.929684 2.706353 11 12 13 14 15 11 C 0.000000 12 H 2.641198 0.000000 13 H 4.571933 2.487297 0.000000 14 H 1.079776 2.438227 4.759591 0.000000 15 H 2.710251 4.933769 6.004062 3.734386 0.000000 16 H 1.078294 3.718956 5.557302 1.801191 2.094356 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848400 -0.727887 -0.001171 2 6 0 -0.691483 -1.416583 0.010991 3 6 0 0.622247 -0.745013 0.000418 4 6 0 0.622897 0.744746 0.002614 5 6 0 -0.690331 1.417070 -0.000098 6 6 0 -1.847993 0.729336 -0.008826 7 1 0 1.755140 -2.553541 -0.043571 8 1 0 -2.815345 -1.228579 0.004557 9 1 0 -0.681014 -2.505977 0.031802 10 6 0 1.748179 -1.473934 -0.010508 11 6 0 1.751169 1.473140 0.003339 12 1 0 -0.679421 2.506614 0.012787 13 1 0 -2.814304 1.230510 -0.009027 14 1 0 1.757997 2.552372 -0.030237 15 1 0 2.739572 -1.050430 0.014171 16 1 0 2.739653 1.043779 0.038958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2105519 2.3568031 1.3591799 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 186.6346315652 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000003 0.000015 0.002289 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874306943001E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316475 -0.000545016 0.000142163 2 6 0.001129672 0.001007459 -0.000361037 3 6 -0.003720049 0.001367473 -0.000751246 4 6 -0.001607439 -0.001504063 -0.000466374 5 6 0.001257696 -0.000479754 0.000151465 6 6 -0.000321781 0.000373869 0.000379928 7 1 -0.000257439 0.000035909 0.000598878 8 1 -0.000079863 0.000149004 -0.000136643 9 1 0.000540286 -0.000015761 -0.000001683 10 6 0.001582672 -0.001381112 0.000967689 11 6 -0.000569604 0.000147858 -0.000046509 12 1 0.000580817 0.000224287 -0.000134153 13 1 -0.000099043 -0.000136105 -0.000258414 14 1 -0.000068746 0.000058555 0.000774137 15 1 0.000842204 0.000670131 -0.000501867 16 1 0.001107092 0.000027267 -0.000356334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720049 RMS 0.000874795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499301 RMS 0.000558652 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.69D-03 DEPred=-1.60D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0826D+00 Trust test= 1.06D+00 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01308 0.01503 0.01674 0.01786 0.01834 Eigenvalues --- 0.02031 0.02050 0.02092 0.02188 0.02410 Eigenvalues --- 0.02469 0.02477 0.03555 0.15873 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16012 Eigenvalues --- 0.16057 0.21988 0.22412 0.24435 0.24995 Eigenvalues --- 0.25215 0.34740 0.34791 0.34895 0.35068 Eigenvalues --- 0.35267 0.35406 0.35483 0.35551 0.35582 Eigenvalues --- 0.35701 0.37317 0.37966 0.50278 0.50976 Eigenvalues --- 0.51729 0.53428 RFO step: Lambda=-1.93331224D-04 EMin= 1.30824026D-02 Quartic linear search produced a step of 0.19327. Iteration 1 RMS(Cart)= 0.01599694 RMS(Int)= 0.00027413 Iteration 2 RMS(Cart)= 0.00028186 RMS(Int)= 0.00005488 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54441 0.00039 -0.00103 0.00146 0.00042 2.54483 R2 2.75379 0.00040 0.00025 0.00156 0.00177 2.75556 R3 2.05773 0.00000 -0.00019 0.00011 -0.00007 2.05765 R4 2.78823 -0.00134 0.00191 -0.00539 -0.00345 2.78478 R5 2.05913 0.00012 0.00007 0.00038 0.00044 2.05957 R6 2.81524 -0.00172 0.00134 -0.00594 -0.00456 2.81068 R7 2.53475 0.00250 -0.00089 0.00571 0.00483 2.53957 R8 2.78797 -0.00145 0.00229 -0.00594 -0.00363 2.78433 R9 2.53784 0.00058 -0.00039 0.00092 0.00053 2.53836 R10 2.54464 0.00029 -0.00120 0.00134 0.00012 2.54476 R11 2.05919 0.00012 -0.00016 0.00050 0.00033 2.05952 R12 2.05705 0.00016 0.00016 0.00047 0.00063 2.05768 R13 2.04116 -0.00004 0.00007 -0.00025 -0.00019 2.04097 R14 2.03777 0.00080 -0.00030 0.00274 0.00244 2.04021 R15 2.04048 -0.00003 0.00001 -0.00020 -0.00019 2.04029 R16 2.03768 0.00078 0.00009 0.00242 0.00251 2.04020 A1 2.10749 -0.00041 -0.00055 -0.00100 -0.00159 2.10590 A2 2.12676 0.00041 0.00121 0.00151 0.00272 2.12948 A3 2.04888 0.00000 -0.00066 -0.00041 -0.00108 2.04781 A4 2.13197 -0.00001 0.00109 -0.00049 0.00064 2.13260 A5 2.11742 0.00048 0.00020 0.00337 0.00353 2.12095 A6 2.03380 -0.00048 -0.00125 -0.00288 -0.00417 2.02963 A7 2.04377 0.00034 -0.00049 0.00135 0.00076 2.04453 A8 2.09452 0.00036 0.00110 0.00128 0.00213 2.09666 A9 2.14489 -0.00070 -0.00002 -0.00263 -0.00291 2.14199 A10 2.04353 0.00049 -0.00146 0.00246 0.00099 2.04451 A11 2.14450 -0.00068 0.00061 -0.00282 -0.00237 2.14212 A12 2.09516 0.00019 0.00122 0.00033 0.00139 2.09655 A13 2.13237 -0.00005 0.00113 -0.00085 0.00031 2.13268 A14 2.03390 -0.00049 -0.00125 -0.00293 -0.00421 2.02969 A15 2.11689 0.00053 0.00013 0.00382 0.00392 2.12082 A16 2.10706 -0.00036 0.00025 -0.00115 -0.00095 2.10611 A17 2.04896 -0.00001 -0.00098 -0.00021 -0.00122 2.04775 A18 2.12708 0.00037 0.00072 0.00155 0.00225 2.12932 A19 2.15175 0.00022 0.00130 0.00080 0.00206 2.15381 A20 2.16291 -0.00033 -0.00196 -0.00114 -0.00315 2.15976 A21 1.96852 0.00011 0.00075 0.00035 0.00105 1.96957 A22 2.15005 0.00028 0.00222 0.00077 0.00298 2.15303 A23 2.15821 0.00007 -0.00080 0.00093 0.00012 2.15833 A24 1.97492 -0.00035 -0.00140 -0.00170 -0.00311 1.97181 D1 -0.01340 0.00016 -0.00421 0.01294 0.00873 -0.00468 D2 3.12547 0.00017 -0.00067 0.01143 0.01077 3.13624 D3 3.13926 -0.00001 -0.00419 0.00164 -0.00257 3.13669 D4 -0.00506 0.00001 -0.00065 0.00012 -0.00053 -0.00558 D5 -0.00328 0.00003 -0.00019 0.00175 0.00155 -0.00172 D6 -3.13169 -0.00022 0.00060 -0.01430 -0.01368 3.13781 D7 3.12773 0.00019 -0.00020 0.01258 0.01236 3.14009 D8 -0.00069 -0.00005 0.00059 -0.00347 -0.00288 -0.00357 D9 0.02050 -0.00020 0.00528 -0.01665 -0.01137 0.00913 D10 -3.12115 -0.00003 -0.01045 0.00480 -0.00565 -3.12680 D11 -3.11850 -0.00022 0.00189 -0.01522 -0.01333 -3.13182 D12 0.02304 -0.00005 -0.01384 0.00623 -0.00760 0.01543 D13 -0.01162 0.00007 -0.00217 0.00646 0.00429 -0.00733 D14 3.13310 0.00012 -0.01436 0.01725 0.00293 3.13603 D15 3.13003 -0.00010 0.01411 -0.01566 -0.00159 3.12844 D16 -0.00844 -0.00005 0.00192 -0.00488 -0.00295 -0.01139 D17 0.03485 -0.00064 -0.00851 -0.02597 -0.03447 0.00038 D18 -3.10495 -0.00081 -0.01482 -0.03187 -0.04667 3.13156 D19 -3.10680 -0.00047 -0.02517 -0.00323 -0.02842 -3.13522 D20 0.03658 -0.00063 -0.03148 -0.00912 -0.04062 -0.00404 D21 -0.00390 0.00010 -0.00198 0.00737 0.00542 0.00151 D22 3.13005 0.00022 -0.00097 0.01374 0.01277 -3.14036 D23 3.13465 0.00004 0.00983 -0.00310 0.00673 3.14139 D24 -0.01457 0.00016 0.01083 0.00327 0.01409 -0.00049 D25 3.10267 0.00058 0.02559 0.01060 0.03621 3.13888 D26 -0.04074 0.00068 0.02828 0.01458 0.04289 0.00215 D27 -0.03571 0.00064 0.01315 0.02169 0.03481 -0.00089 D28 3.10407 0.00074 0.01585 0.02567 0.04149 -3.13763 D29 0.01187 -0.00016 0.00330 -0.01197 -0.00867 0.00320 D30 3.13969 0.00010 0.00246 0.00479 0.00727 -3.13623 D31 -3.12173 -0.00028 0.00226 -0.01862 -0.01637 -3.13810 D32 0.00609 -0.00003 0.00142 -0.00185 -0.00043 0.00566 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.064623 0.001800 NO RMS Displacement 0.015988 0.001200 NO Predicted change in Energy=-1.431881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711375 -1.146414 -0.455859 2 6 0 -1.570270 -1.562616 0.125659 3 6 0 -0.555109 -0.619241 0.626766 4 6 0 -0.844369 0.831923 0.476265 5 6 0 -2.116514 1.200310 -0.169384 6 6 0 -2.992105 0.276308 -0.608660 7 1 0 0.800793 -2.131240 1.294646 8 1 0 -3.457493 -1.846115 -0.829156 9 1 0 -1.348425 -2.622228 0.251506 10 6 0 0.577031 -1.080337 1.185047 11 6 0 -0.001085 1.788303 0.898775 12 1 0 -2.313838 2.267071 -0.273607 13 1 0 -3.929177 0.552062 -1.089817 14 1 0 -0.199684 2.844221 0.792520 15 1 0 1.362355 -0.442911 1.562622 16 1 0 0.945884 1.583421 1.375077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346666 0.000000 3 C 2.469711 1.473640 0.000000 4 C 2.875480 2.526593 1.487347 0.000000 5 C 2.437835 2.831817 2.526382 1.473405 0.000000 6 C 1.458182 2.437720 2.875280 2.469522 1.346626 7 H 4.045921 2.704035 2.137913 3.486638 4.664042 8 H 1.088863 2.133929 3.471132 3.962881 3.393262 9 H 2.129795 1.089877 2.186808 3.497964 3.921594 10 C 3.675670 2.442498 1.343885 2.485858 3.780346 11 C 4.218207 3.780040 2.485397 1.343244 2.441667 12 H 3.441385 3.921582 3.497798 2.186617 1.089852 13 H 2.183979 3.393182 3.962694 3.470875 2.133815 14 H 4.877726 4.662984 3.485595 2.136581 2.702210 15 H 4.600484 3.452374 2.140931 2.770380 4.219306 16 H 4.917303 4.217774 2.768514 2.139537 3.451147 6 7 8 9 10 6 C 0.000000 7 H 4.879030 0.000000 8 H 2.184006 4.767057 0.000000 9 H 3.441377 2.438924 2.493662 0.000000 10 C 4.218601 1.080036 4.573927 2.637481 0.000000 11 C 3.674872 4.020266 5.304855 4.656937 2.940283 12 H 2.129658 5.612974 4.305215 5.011288 4.657244 13 H 1.088879 5.937877 2.457983 4.305293 5.305246 14 H 4.044144 5.099833 5.936531 5.611984 4.019890 15 H 4.918644 1.799338 5.560622 3.717092 1.079633 16 H 4.599077 3.718363 6.000840 4.920747 2.695880 11 12 13 14 15 11 C 0.000000 12 H 2.636764 0.000000 13 H 4.573040 2.493346 0.000000 14 H 1.079673 2.437083 4.765113 0.000000 15 H 2.697772 4.922411 6.002142 3.719981 0.000000 16 H 1.079625 3.716358 5.559282 1.800365 2.077172 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848903 -0.729777 0.000864 2 6 0 -0.690307 -1.416159 0.007415 3 6 0 0.620770 -0.743350 0.002952 4 6 0 0.620180 0.743997 0.002842 5 6 0 -0.691228 1.415641 -0.002403 6 6 0 -1.849280 0.728392 -0.005219 7 1 0 1.764721 -2.549392 -0.013170 8 1 0 -2.816084 -1.229961 -0.000342 9 1 0 -0.673628 -2.505866 0.016985 10 6 0 1.751564 -1.469451 -0.007386 11 6 0 1.749804 1.470804 0.005270 12 1 0 -0.675500 2.505379 -0.003621 13 1 0 -2.816744 1.227984 -0.014044 14 1 0 1.761159 2.550415 0.002772 15 1 0 2.741191 -1.038077 -0.020143 16 1 0 2.739288 1.038935 0.005544 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2190188 2.3552160 1.3601189 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 186.6680472547 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000002 -0.000444 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872976642931E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 -0.000056968 -0.000008973 -0.000081898 2 6 0.000151692 0.000032496 0.000397699 3 6 0.000339421 -0.000243025 -0.000023637 4 6 -0.000329118 -0.000364239 -0.000029389 5 6 0.000048361 0.000123788 0.000139944 6 6 -0.000043434 -0.000060852 -0.000300133 7 1 -0.000260426 0.000233877 0.000152376 8 1 0.000023415 0.000070936 0.000105697 9 1 0.000024962 -0.000099962 -0.000126519 10 6 -0.000073692 -0.000315717 -0.000724922 11 6 0.000209086 0.000412989 -0.000238237 12 1 -0.000046313 0.000101440 -0.000093721 13 1 0.000007678 -0.000039567 0.000176381 14 1 0.000011013 -0.000046995 0.000127401 15 1 -0.000104080 0.000167464 0.000287004 16 1 0.000098402 0.000036341 0.000231955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724922 RMS 0.000208726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524511 RMS 0.000133911 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.33D-04 DEPred=-1.43D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5432D-01 Trust test= 9.29D-01 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01308 0.01369 0.01674 0.01823 0.01859 Eigenvalues --- 0.02037 0.02074 0.02108 0.02194 0.02422 Eigenvalues --- 0.02469 0.02479 0.03808 0.15832 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16097 0.21990 0.22430 0.24440 0.24997 Eigenvalues --- 0.25307 0.34723 0.34790 0.34891 0.35015 Eigenvalues --- 0.35183 0.35374 0.35491 0.35539 0.35597 Eigenvalues --- 0.35765 0.37274 0.37973 0.50250 0.51598 Eigenvalues --- 0.51728 0.53449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.46109629D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93924 0.06076 Iteration 1 RMS(Cart)= 0.00302551 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54483 0.00007 -0.00003 0.00016 0.00013 2.54496 R2 2.75556 0.00002 -0.00011 0.00033 0.00022 2.75578 R3 2.05765 -0.00010 0.00000 -0.00027 -0.00027 2.05739 R4 2.78478 -0.00018 0.00021 -0.00084 -0.00063 2.78415 R5 2.05957 0.00009 -0.00003 0.00028 0.00025 2.05982 R6 2.81068 0.00015 0.00028 0.00022 0.00050 2.81118 R7 2.53957 -0.00052 -0.00029 -0.00083 -0.00113 2.53845 R8 2.78433 0.00007 0.00022 -0.00021 0.00002 2.78435 R9 2.53836 0.00052 -0.00003 0.00067 0.00064 2.53900 R10 2.54476 0.00012 -0.00001 0.00026 0.00026 2.54501 R11 2.05952 0.00012 -0.00002 0.00036 0.00034 2.05986 R12 2.05768 -0.00009 -0.00004 -0.00020 -0.00024 2.05745 R13 2.04097 -0.00027 0.00001 -0.00077 -0.00076 2.04022 R14 2.04021 0.00012 -0.00015 0.00051 0.00036 2.04057 R15 2.04029 -0.00006 0.00001 -0.00024 -0.00023 2.04006 R16 2.04020 0.00018 -0.00015 0.00064 0.00049 2.04068 A1 2.10590 0.00007 0.00010 0.00017 0.00027 2.10616 A2 2.12948 -0.00002 -0.00017 0.00009 -0.00007 2.12941 A3 2.04781 -0.00004 0.00007 -0.00026 -0.00019 2.04761 A4 2.13260 -0.00007 -0.00004 -0.00034 -0.00038 2.13222 A5 2.12095 -0.00002 -0.00021 0.00015 -0.00007 2.12089 A6 2.02963 0.00009 0.00025 0.00019 0.00045 2.03008 A7 2.04453 0.00008 -0.00005 0.00038 0.00033 2.04486 A8 2.09666 -0.00016 -0.00013 -0.00056 -0.00070 2.09596 A9 2.14199 0.00008 0.00018 0.00021 0.00038 2.14237 A10 2.04451 0.00000 -0.00006 0.00014 0.00009 2.04460 A11 2.14212 0.00007 0.00014 0.00021 0.00035 2.14248 A12 2.09655 -0.00007 -0.00008 -0.00035 -0.00044 2.09611 A13 2.13268 -0.00010 -0.00002 -0.00041 -0.00043 2.13225 A14 2.02969 0.00011 0.00026 0.00023 0.00048 2.03017 A15 2.12082 -0.00001 -0.00024 0.00019 -0.00005 2.12076 A16 2.10611 0.00002 0.00006 0.00006 0.00012 2.10623 A17 2.04775 -0.00003 0.00007 -0.00024 -0.00017 2.04758 A18 2.12932 0.00001 -0.00014 0.00018 0.00005 2.12937 A19 2.15381 -0.00007 -0.00013 -0.00028 -0.00043 2.15339 A20 2.15976 -0.00008 0.00019 -0.00055 -0.00037 2.15939 A21 1.96957 0.00015 -0.00006 0.00092 0.00084 1.97041 A22 2.15303 0.00003 -0.00018 0.00033 0.00014 2.15317 A23 2.15833 0.00006 -0.00001 0.00039 0.00038 2.15871 A24 1.97181 -0.00009 0.00019 -0.00070 -0.00051 1.97130 D1 -0.00468 0.00001 -0.00053 0.00159 0.00106 -0.00362 D2 3.13624 0.00004 -0.00065 0.00287 0.00221 3.13845 D3 3.13669 0.00005 0.00016 0.00179 0.00194 3.13863 D4 -0.00558 0.00007 0.00003 0.00307 0.00310 -0.00248 D5 -0.00172 -0.00003 -0.00009 -0.00108 -0.00118 -0.00290 D6 3.13781 0.00007 0.00083 0.00149 0.00232 3.14012 D7 3.14009 -0.00006 -0.00075 -0.00128 -0.00203 3.13806 D8 -0.00357 0.00003 0.00017 0.00129 0.00147 -0.00210 D9 0.00913 0.00002 0.00069 -0.00022 0.00047 0.00959 D10 -3.12680 -0.00008 0.00034 -0.00514 -0.00480 -3.13160 D11 -3.13182 0.00000 0.00081 -0.00144 -0.00063 -3.13246 D12 0.01543 -0.00011 0.00046 -0.00636 -0.00590 0.00953 D13 -0.00733 -0.00005 -0.00026 -0.00156 -0.00182 -0.00915 D14 3.13603 -0.00008 -0.00018 -0.00399 -0.00417 3.13186 D15 3.12844 0.00006 0.00010 0.00350 0.00359 3.13203 D16 -0.01139 0.00003 0.00018 0.00107 0.00124 -0.01014 D17 0.00038 -0.00016 0.00209 -0.00559 -0.00349 -0.00311 D18 3.13156 0.00031 0.00284 0.00562 0.00846 3.14002 D19 -3.13522 -0.00027 0.00173 -0.01079 -0.00906 3.13890 D20 -0.00404 0.00020 0.00247 0.00042 0.00289 -0.00115 D21 0.00151 0.00003 -0.00033 0.00211 0.00178 0.00329 D22 -3.14036 0.00001 -0.00078 0.00182 0.00105 -3.13932 D23 3.14139 0.00006 -0.00041 0.00447 0.00406 -3.13774 D24 -0.00049 0.00005 -0.00086 0.00419 0.00333 0.00284 D25 3.13888 0.00011 -0.00220 0.00715 0.00495 -3.13935 D26 0.00215 -0.00012 -0.00261 0.00090 -0.00171 0.00044 D27 -0.00089 0.00008 -0.00212 0.00465 0.00254 0.00164 D28 -3.13763 -0.00016 -0.00252 -0.00160 -0.00412 3.14144 D29 0.00320 0.00000 0.00053 -0.00083 -0.00030 0.00290 D30 -3.13623 -0.00009 -0.00044 -0.00352 -0.00396 -3.14020 D31 -3.13810 0.00002 0.00099 -0.00053 0.00047 -3.13763 D32 0.00566 -0.00008 0.00003 -0.00322 -0.00319 0.00246 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.008437 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-6.865438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711186 -1.146522 -0.455104 2 6 0 -1.568762 -1.562911 0.123846 3 6 0 -0.552843 -0.619468 0.622301 4 6 0 -0.842592 0.831984 0.472886 5 6 0 -2.115323 1.200608 -0.171490 6 6 0 -2.991789 0.276257 -0.608695 7 1 0 0.797010 -2.131622 1.298438 8 1 0 -3.458941 -1.846072 -0.824981 9 1 0 -1.346362 -2.622714 0.248260 10 6 0 0.577399 -1.080913 1.182699 11 6 0 -0.000454 1.788867 0.897607 12 1 0 -2.312913 2.267470 -0.276028 13 1 0 -3.930959 0.551671 -1.085655 14 1 0 -0.201570 2.844649 0.796072 15 1 0 1.360332 -0.443406 1.565609 16 1 0 0.945573 1.584638 1.376635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.469216 1.473307 0.000000 4 C 2.875290 2.526791 1.487613 0.000000 5 C 2.438137 2.832488 2.526682 1.473414 0.000000 6 C 1.458297 2.438065 2.875088 2.469352 1.346761 7 H 4.043855 2.701847 2.136791 3.486085 4.663274 8 H 1.088723 2.133830 3.470531 3.962540 3.393320 9 H 2.129930 1.090010 2.186910 3.498454 3.922407 10 C 3.674438 2.441209 1.343289 2.485837 3.780201 11 C 4.218341 3.780570 2.486163 1.343581 2.441656 12 H 3.441807 3.922433 3.498464 2.187084 1.090030 13 H 2.183873 3.393276 3.962366 3.470682 2.133859 14 H 4.877813 4.663442 3.486215 2.136862 2.702129 15 H 4.599446 3.451313 2.140343 2.770115 4.219060 16 H 4.917966 4.218818 2.769901 2.140277 3.451558 6 7 8 9 10 6 C 0.000000 7 H 4.877503 0.000000 8 H 2.183870 4.764826 0.000000 9 H 3.441777 2.436820 2.493593 0.000000 10 C 4.217832 1.079635 4.572559 2.636510 0.000000 11 C 3.674918 4.020802 5.304830 4.657807 2.941230 12 H 2.129899 5.612715 4.305341 5.012284 4.657624 13 H 1.088753 5.936131 2.457625 4.305367 5.304343 14 H 4.044173 5.100275 5.936425 5.612727 4.020735 15 H 4.917974 1.799662 5.559477 3.716314 1.079824 16 H 4.599589 3.720049 6.001385 4.922195 2.697837 11 12 13 14 15 11 C 0.000000 12 H 2.637033 0.000000 13 H 4.573057 2.493499 0.000000 14 H 1.079552 2.437274 4.765185 0.000000 15 H 2.698334 4.922723 6.001428 3.720622 0.000000 16 H 1.079882 3.716892 5.559718 1.800172 2.078628 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848938 -0.728844 0.002328 2 6 0 -0.690770 -1.416101 0.006474 3 6 0 0.620231 -0.743892 -0.000274 4 6 0 0.620646 0.743720 0.000684 5 6 0 -0.690259 1.416369 -0.003696 6 6 0 -1.848659 0.729437 -0.004639 7 1 0 1.761397 -2.550431 -0.005736 8 1 0 -2.816321 -1.228326 0.004601 9 1 0 -0.674933 -2.505966 0.014609 10 6 0 1.749785 -1.470860 -0.007396 11 6 0 1.750781 1.470339 0.005957 12 1 0 -0.674224 2.506280 -0.005161 13 1 0 -2.815892 1.229260 -0.009168 14 1 0 1.762622 2.549823 0.008721 15 1 0 2.739937 -1.040075 -0.013985 16 1 0 2.740518 1.038420 0.009491 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175480 2.3560928 1.3601445 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 186.6677782255 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000302 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872917388763E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000014866 0.000051750 -0.000042873 2 6 -0.000054875 -0.000023534 -0.000029233 3 6 -0.000228871 0.000291380 -0.000077354 4 6 0.000012581 -0.000106409 -0.000030174 5 6 -0.000016313 -0.000014190 0.000029213 6 6 -0.000014864 -0.000033958 0.000034843 7 1 0.000019101 0.000028149 -0.000079444 8 1 -0.000004754 0.000023893 0.000035173 9 1 -0.000015078 -0.000030024 -0.000075490 10 6 0.000261494 -0.000225684 0.000269329 11 6 -0.000089930 -0.000000280 0.000084860 12 1 0.000002154 -0.000005994 -0.000085105 13 1 0.000027068 -0.000018163 0.000025398 14 1 0.000053325 -0.000015397 -0.000053401 15 1 0.000032835 0.000077751 -0.000007990 16 1 0.000030992 0.000000708 0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291380 RMS 0.000092991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380751 RMS 0.000059312 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 2 3 4 5 DE= -5.93D-06 DEPred=-6.87D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.4270D+00 6.1217D-02 Trust test= 8.63D-01 RLast= 2.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01286 0.01310 0.01674 0.01833 0.01887 Eigenvalues --- 0.02036 0.02083 0.02154 0.02210 0.02280 Eigenvalues --- 0.02469 0.02508 0.04470 0.15691 0.15912 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16076 0.21985 0.22361 0.24472 0.25001 Eigenvalues --- 0.25434 0.34397 0.34765 0.34847 0.34937 Eigenvalues --- 0.35156 0.35279 0.35462 0.35553 0.35640 Eigenvalues --- 0.35764 0.37350 0.38291 0.49752 0.51717 Eigenvalues --- 0.53217 0.55278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.12879220D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86897 0.12223 0.00880 Iteration 1 RMS(Cart)= 0.00099195 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54496 0.00000 -0.00002 0.00004 0.00002 2.54498 R2 2.75578 -0.00009 -0.00004 -0.00020 -0.00024 2.75554 R3 2.05739 -0.00002 0.00004 -0.00012 -0.00008 2.05730 R4 2.78415 0.00013 0.00011 0.00014 0.00025 2.78440 R5 2.05982 0.00002 -0.00004 0.00010 0.00006 2.05989 R6 2.81118 -0.00010 -0.00003 -0.00022 -0.00025 2.81093 R7 2.53845 0.00038 0.00010 0.00052 0.00062 2.53907 R8 2.78435 0.00002 0.00003 0.00002 0.00005 2.78440 R9 2.53900 0.00000 -0.00009 0.00026 0.00017 2.53917 R10 2.54501 -0.00004 -0.00003 0.00000 -0.00003 2.54498 R11 2.05986 0.00000 -0.00005 0.00008 0.00004 2.05989 R12 2.05745 -0.00004 0.00003 -0.00015 -0.00013 2.05732 R13 2.04022 -0.00003 0.00010 -0.00024 -0.00014 2.04008 R14 2.04057 0.00007 -0.00007 0.00027 0.00020 2.04078 R15 2.04006 -0.00002 0.00003 -0.00008 -0.00005 2.04001 R16 2.04068 0.00003 -0.00009 0.00021 0.00012 2.04081 A1 2.10616 0.00001 -0.00002 0.00009 0.00007 2.10624 A2 2.12941 0.00001 -0.00001 0.00004 0.00002 2.12943 A3 2.04761 -0.00002 0.00003 -0.00013 -0.00009 2.04752 A4 2.13222 -0.00001 0.00004 -0.00009 -0.00005 2.13217 A5 2.12089 -0.00005 -0.00002 -0.00030 -0.00032 2.12057 A6 2.03008 0.00006 -0.00002 0.00039 0.00037 2.03045 A7 2.04486 -0.00004 -0.00005 -0.00004 -0.00009 2.04476 A8 2.09596 0.00007 0.00007 0.00013 0.00020 2.09616 A9 2.14237 -0.00003 -0.00002 -0.00008 -0.00011 2.14226 A10 2.04460 0.00003 -0.00002 0.00014 0.00012 2.04472 A11 2.14248 -0.00005 -0.00003 -0.00016 -0.00019 2.14229 A12 2.09611 0.00002 0.00004 0.00003 0.00007 2.09618 A13 2.13225 0.00000 0.00005 -0.00010 -0.00005 2.13220 A14 2.03017 0.00004 -0.00003 0.00031 0.00028 2.03046 A15 2.12076 -0.00004 -0.00003 -0.00020 -0.00023 2.12053 A16 2.10623 0.00001 -0.00001 0.00002 0.00002 2.10625 A17 2.04758 -0.00001 0.00003 -0.00009 -0.00006 2.04752 A18 2.12937 0.00000 -0.00003 0.00007 0.00004 2.12941 A19 2.15339 0.00002 0.00004 0.00001 0.00005 2.15344 A20 2.15939 -0.00006 0.00008 -0.00043 -0.00035 2.15904 A21 1.97041 0.00004 -0.00012 0.00042 0.00030 1.97071 A22 2.15317 0.00002 -0.00004 0.00017 0.00012 2.15329 A23 2.15871 -0.00001 -0.00005 0.00007 0.00001 2.15873 A24 1.97130 -0.00002 0.00009 -0.00023 -0.00013 1.97117 D1 -0.00362 0.00003 -0.00022 0.00153 0.00132 -0.00230 D2 3.13845 0.00003 -0.00038 0.00193 0.00155 3.14000 D3 3.13863 0.00003 -0.00023 0.00135 0.00112 3.13975 D4 -0.00248 0.00003 -0.00040 0.00175 0.00135 -0.00113 D5 -0.00290 0.00001 0.00014 0.00007 0.00021 -0.00269 D6 3.14012 -0.00001 -0.00018 -0.00033 -0.00051 3.13961 D7 3.13806 0.00001 0.00016 0.00025 0.00040 3.13847 D8 -0.00210 -0.00001 -0.00017 -0.00015 -0.00032 -0.00242 D9 0.00959 -0.00004 0.00004 -0.00151 -0.00147 0.00812 D10 -3.13160 -0.00001 0.00068 -0.00159 -0.00091 -3.13251 D11 -3.13246 -0.00004 0.00020 -0.00189 -0.00169 -3.13415 D12 0.00953 -0.00001 0.00084 -0.00197 -0.00113 0.00841 D13 -0.00915 0.00001 0.00020 -0.00001 0.00019 -0.00896 D14 3.13186 0.00003 0.00052 0.00002 0.00055 3.13241 D15 3.13203 -0.00002 -0.00046 0.00007 -0.00039 3.13164 D16 -0.01014 0.00000 -0.00014 0.00011 -0.00003 -0.01017 D17 -0.00311 0.00005 0.00076 0.00059 0.00135 -0.00176 D18 3.14002 -0.00003 -0.00070 0.00097 0.00028 3.14029 D19 3.13890 0.00008 0.00144 0.00051 0.00194 3.14085 D20 -0.00115 0.00000 -0.00002 0.00089 0.00087 -0.00028 D21 0.00329 0.00003 -0.00028 0.00156 0.00128 0.00457 D22 -3.13932 0.00004 -0.00025 0.00196 0.00171 -3.13760 D23 -3.13774 0.00001 -0.00059 0.00153 0.00094 -3.13680 D24 0.00284 0.00002 -0.00056 0.00193 0.00137 0.00421 D25 -3.13935 -0.00007 -0.00097 -0.00111 -0.00208 -3.14143 D26 0.00044 0.00000 -0.00015 -0.00041 -0.00057 -0.00012 D27 0.00164 -0.00005 -0.00064 -0.00107 -0.00171 -0.00007 D28 3.14144 0.00002 0.00018 -0.00037 -0.00020 3.14124 D29 0.00290 -0.00004 0.00012 -0.00164 -0.00153 0.00137 D30 -3.14020 -0.00001 0.00046 -0.00123 -0.00077 -3.14097 D31 -3.13763 -0.00005 0.00008 -0.00206 -0.00198 -3.13961 D32 0.00246 -0.00003 0.00042 -0.00165 -0.00122 0.00124 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003937 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-8.047989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711523 -1.146434 -0.454732 2 6 0 -1.568714 -1.562948 0.123395 3 6 0 -0.553047 -0.619455 0.622657 4 6 0 -0.842836 0.831847 0.473188 5 6 0 -2.115291 1.200556 -0.171741 6 6 0 -2.992177 0.276229 -0.608099 7 1 0 0.798068 -2.131391 1.297598 8 1 0 -3.459502 -1.845858 -0.824263 9 1 0 -1.345969 -2.622904 0.246176 10 6 0 0.577500 -1.080799 1.183315 11 6 0 -0.000579 1.788676 0.898083 12 1 0 -2.312340 2.267378 -0.277897 13 1 0 -3.931413 0.551587 -1.084808 14 1 0 -0.200601 2.844486 0.794976 15 1 0 1.359841 -0.442770 1.566870 16 1 0 0.945205 1.584317 1.377683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.469310 1.473439 0.000000 4 C 2.875174 2.526717 1.487480 0.000000 5 C 2.438019 2.832456 2.526681 1.473439 0.000000 6 C 1.458169 2.438011 2.875129 2.469324 1.346743 7 H 4.044506 2.702506 2.137056 3.486115 4.663528 8 H 1.088679 2.133816 3.470609 3.962377 3.393129 9 H 2.129783 1.090045 2.187298 3.498569 3.922417 10 C 3.674939 2.441748 1.343619 2.485931 3.780461 11 C 4.218316 3.780552 2.485996 1.343671 2.441806 12 H 3.441617 3.922425 3.498559 2.187309 1.090049 13 H 2.183667 3.393134 3.962340 3.470621 2.133811 14 H 4.877903 4.663500 3.486086 2.136990 2.702422 15 H 4.599785 3.451790 2.140536 2.769941 4.218985 16 H 4.917967 4.218804 2.769735 2.140423 3.451757 6 7 8 9 10 6 C 0.000000 7 H 4.877937 0.000000 8 H 2.183660 4.765577 0.000000 9 H 3.441621 2.438025 2.493324 0.000000 10 C 4.218208 1.079562 4.573081 2.637433 0.000000 11 C 3.675015 4.020495 5.304758 4.658014 2.940990 12 H 2.129762 5.613020 4.305021 5.012323 4.657962 13 H 1.088687 5.936516 2.457301 4.305047 5.304655 14 H 4.044435 5.099933 5.936472 5.612967 4.020462 15 H 4.918079 1.799872 5.559878 3.717341 1.079932 16 H 4.599717 3.719483 6.001343 4.922448 2.697375 11 12 13 14 15 11 C 0.000000 12 H 2.637484 0.000000 13 H 4.573150 2.493279 0.000000 14 H 1.079525 2.437940 4.765494 0.000000 15 H 2.697660 4.922701 6.001459 3.719792 0.000000 16 H 1.079948 3.717408 5.559838 1.800124 2.077690 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848904 -0.729051 0.002654 2 6 0 -0.690660 -1.416209 0.005884 3 6 0 0.620361 -0.743743 -0.000067 4 6 0 0.620411 0.743737 0.000831 5 6 0 -0.690601 1.416229 -0.004155 6 6 0 -1.848864 0.729102 -0.004118 7 1 0 1.762486 -2.549984 -0.007149 8 1 0 -2.816211 -1.228581 0.005365 9 1 0 -0.675066 -2.506123 0.012425 10 6 0 1.750451 -1.470489 -0.007100 11 6 0 1.750580 1.470471 0.006172 12 1 0 -0.675010 2.506162 -0.007331 13 1 0 -2.816150 1.228681 -0.008385 14 1 0 1.762495 2.549929 0.007020 15 1 0 2.740403 -1.038964 -0.012872 16 1 0 2.740406 1.038597 0.010315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179283 2.3556901 1.3600771 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 186.6651957153 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907395425E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005282 -0.000011396 0.000003405 2 6 0.000031619 0.000004658 0.000002141 3 6 0.000035036 0.000011820 0.000030859 4 6 0.000063268 0.000043138 0.000009263 5 6 0.000026400 0.000017312 0.000023563 6 6 -0.000012147 0.000010317 0.000009328 7 1 -0.000008562 0.000020280 -0.000034856 8 1 -0.000009514 -0.000005392 0.000011883 9 1 0.000006068 0.000006689 -0.000027684 10 6 -0.000047831 -0.000045313 0.000040511 11 6 -0.000087639 -0.000057554 -0.000027487 12 1 0.000013787 -0.000010178 -0.000028928 13 1 -0.000005422 0.000001904 0.000006422 14 1 0.000010931 -0.000012618 -0.000004236 15 1 -0.000012011 0.000029550 -0.000017920 16 1 -0.000009266 -0.000003219 0.000003736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087639 RMS 0.000026944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115003 RMS 0.000020003 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 2 3 4 5 6 DE= -9.99D-07 DEPred=-8.05D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.82D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00953 0.01309 0.01661 0.01692 0.01837 Eigenvalues --- 0.02046 0.02071 0.02111 0.02190 0.02220 Eigenvalues --- 0.02470 0.02573 0.04234 0.15270 0.15890 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16024 Eigenvalues --- 0.16224 0.21988 0.22384 0.24452 0.25001 Eigenvalues --- 0.25535 0.34421 0.34754 0.34836 0.34929 Eigenvalues --- 0.35146 0.35455 0.35491 0.35568 0.35711 Eigenvalues --- 0.35771 0.37387 0.38629 0.51689 0.51832 Eigenvalues --- 0.53132 0.63500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.05081726D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38727 -0.34541 -0.03866 -0.00320 Iteration 1 RMS(Cart)= 0.00095424 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00000 0.00002 0.00000 0.00001 2.54499 R2 2.75554 0.00001 -0.00008 0.00008 0.00000 2.75554 R3 2.05730 0.00001 -0.00004 0.00003 -0.00001 2.05729 R4 2.78440 -0.00002 0.00006 -0.00012 -0.00006 2.78433 R5 2.05989 -0.00001 0.00004 -0.00004 0.00000 2.05988 R6 2.81093 -0.00002 -0.00009 -0.00007 -0.00016 2.81077 R7 2.53907 -0.00006 0.00021 -0.00027 -0.00006 2.53901 R8 2.78440 -0.00003 0.00001 -0.00009 -0.00008 2.78431 R9 2.53917 -0.00012 0.00009 -0.00029 -0.00019 2.53898 R10 2.54498 0.00000 0.00000 0.00002 0.00002 2.54499 R11 2.05989 -0.00001 0.00003 -0.00004 -0.00001 2.05988 R12 2.05732 0.00000 -0.00006 0.00002 -0.00003 2.05729 R13 2.04008 -0.00003 -0.00009 -0.00008 -0.00017 2.03991 R14 2.04078 0.00000 0.00010 -0.00002 0.00008 2.04086 R15 2.04001 -0.00001 -0.00003 -0.00004 -0.00007 2.03993 R16 2.04081 -0.00001 0.00008 -0.00003 0.00005 2.04085 A1 2.10624 0.00000 0.00003 -0.00002 0.00001 2.10625 A2 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A3 2.04752 0.00000 -0.00005 0.00003 -0.00001 2.04751 A4 2.13217 0.00000 -0.00003 0.00000 -0.00003 2.13214 A5 2.12057 0.00000 -0.00011 0.00000 -0.00012 2.12045 A6 2.03045 0.00001 0.00015 0.00000 0.00014 2.03059 A7 2.04476 0.00000 -0.00002 0.00003 0.00001 2.04477 A8 2.09616 -0.00001 0.00006 -0.00007 -0.00001 2.09615 A9 2.14226 0.00000 -0.00004 0.00004 0.00000 2.14226 A10 2.04472 0.00001 0.00005 0.00004 0.00009 2.04480 A11 2.14229 0.00000 -0.00007 0.00002 -0.00004 2.14224 A12 2.09618 -0.00001 0.00001 -0.00006 -0.00004 2.09614 A13 2.13220 0.00000 -0.00004 -0.00002 -0.00005 2.13214 A14 2.03046 0.00001 0.00012 0.00000 0.00012 2.03057 A15 2.12053 0.00000 -0.00008 0.00002 -0.00006 2.12047 A16 2.10625 -0.00001 0.00001 -0.00003 -0.00002 2.10623 A17 2.04752 0.00000 -0.00003 0.00003 -0.00001 2.04751 A18 2.12941 0.00000 0.00003 0.00000 0.00003 2.12944 A19 2.15344 0.00000 0.00001 -0.00001 0.00000 2.15343 A20 2.15904 -0.00004 -0.00016 -0.00028 -0.00044 2.15859 A21 1.97071 0.00004 0.00016 0.00029 0.00045 1.97116 A22 2.15329 0.00001 0.00006 0.00008 0.00014 2.15344 A23 2.15873 -0.00001 0.00002 -0.00008 -0.00006 2.15867 A24 1.97117 0.00000 -0.00008 0.00000 -0.00008 1.97108 D1 -0.00230 0.00002 0.00058 0.00102 0.00160 -0.00070 D2 3.14000 0.00001 0.00073 0.00075 0.00147 3.14147 D3 3.13975 0.00002 0.00051 0.00071 0.00121 3.14096 D4 -0.00113 0.00001 0.00065 0.00043 0.00108 -0.00005 D5 -0.00269 0.00000 0.00004 0.00007 0.00010 -0.00259 D6 3.13961 0.00000 -0.00014 -0.00040 -0.00054 3.13907 D7 3.13847 0.00000 0.00011 0.00037 0.00048 3.13894 D8 -0.00242 0.00000 -0.00007 -0.00010 -0.00017 -0.00259 D9 0.00812 -0.00002 -0.00059 -0.00116 -0.00175 0.00637 D10 -3.13251 -0.00001 -0.00057 -0.00109 -0.00167 -3.13418 D11 -3.13415 -0.00002 -0.00072 -0.00090 -0.00162 -3.13577 D12 0.00841 -0.00001 -0.00071 -0.00083 -0.00154 0.00687 D13 -0.00896 0.00001 0.00001 0.00028 0.00029 -0.00867 D14 3.13241 0.00000 0.00005 -0.00013 -0.00008 3.13233 D15 3.13164 0.00000 0.00000 0.00021 0.00020 3.13185 D16 -0.01017 0.00000 0.00003 -0.00020 -0.00017 -0.01034 D17 -0.00176 0.00002 0.00027 0.00057 0.00084 -0.00092 D18 3.14029 -0.00001 0.00031 -0.00018 0.00013 3.14043 D19 3.14085 0.00003 0.00028 0.00064 0.00092 -3.14142 D20 -0.00028 -0.00001 0.00033 -0.00010 0.00022 -0.00006 D21 0.00457 0.00001 0.00059 0.00076 0.00135 0.00592 D22 -3.13760 0.00001 0.00075 0.00072 0.00147 -3.13614 D23 -3.13680 0.00001 0.00055 0.00115 0.00171 -3.13509 D24 0.00421 0.00001 0.00071 0.00111 0.00182 0.00603 D25 -3.14143 -0.00001 -0.00048 0.00026 -0.00022 3.14153 D26 -0.00012 -0.00001 -0.00015 -0.00029 -0.00044 -0.00057 D27 -0.00007 -0.00001 -0.00045 -0.00015 -0.00060 -0.00067 D28 3.14124 -0.00001 -0.00012 -0.00071 -0.00082 3.14042 D29 0.00137 -0.00002 -0.00063 -0.00097 -0.00160 -0.00023 D30 -3.14097 -0.00001 -0.00044 -0.00048 -0.00092 3.14130 D31 -3.13961 -0.00002 -0.00080 -0.00092 -0.00172 -3.14133 D32 0.00124 -0.00001 -0.00061 -0.00043 -0.00104 0.00020 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003807 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-2.370442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711759 -1.146412 -0.454142 2 6 0 -1.568346 -1.562948 0.122789 3 6 0 -0.552970 -0.619444 0.622525 4 6 0 -0.842683 0.831769 0.472879 5 6 0 -2.114920 1.200560 -0.172332 6 6 0 -2.992451 0.276251 -0.607453 7 1 0 0.798176 -2.131260 1.297325 8 1 0 -3.460056 -1.845821 -0.823043 9 1 0 -1.345073 -2.622946 0.244229 10 6 0 0.577311 -1.080756 1.183663 11 6 0 -0.000720 1.788504 0.898240 12 1 0 -2.311309 2.267356 -0.279912 13 1 0 -3.931942 0.551597 -1.083630 14 1 0 -0.200429 2.844313 0.794921 15 1 0 1.359182 -0.442299 1.567591 16 1 0 0.944610 1.584054 1.378751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469266 1.473405 0.000000 4 C 2.875068 2.526623 1.487396 0.000000 5 C 2.438015 2.832458 2.526638 1.473395 0.000000 6 C 1.458171 2.438028 2.875097 2.469255 1.346751 7 H 4.044405 2.702396 2.136947 3.485925 4.663374 8 H 1.088672 2.133818 3.470563 3.962265 3.393118 9 H 2.129719 1.090043 2.187362 3.498533 3.922421 10 C 3.674874 2.441682 1.343585 2.485830 3.780375 11 C 4.218104 3.780345 2.485803 1.343568 2.441648 12 H 3.441588 3.922422 3.498537 2.187342 1.090043 13 H 2.183652 3.393130 3.962291 3.470553 2.133820 14 H 4.877789 4.663358 3.485917 2.136945 2.702365 15 H 4.599537 3.451627 2.140294 2.769450 4.218496 16 H 4.917721 4.218532 2.769482 2.140317 3.451616 6 7 8 9 10 6 C 0.000000 7 H 4.877822 0.000000 8 H 2.183648 4.765499 0.000000 9 H 3.441592 2.438090 2.493220 0.000000 10 C 4.218147 1.079472 4.573021 2.637507 0.000000 11 C 3.674844 4.020206 5.304539 4.657886 2.940789 12 H 2.129727 5.612878 4.304978 5.012323 4.657900 13 H 1.088670 5.936387 2.457273 4.304976 5.304579 14 H 4.044376 5.099603 5.936356 5.612877 4.020219 15 H 4.917707 1.800100 5.559681 3.717459 1.079977 16 H 4.599544 3.719090 6.001085 4.922259 2.697069 11 12 13 14 15 11 C 0.000000 12 H 2.637453 0.000000 13 H 4.572992 2.493240 0.000000 14 H 1.079486 2.438023 4.765468 0.000000 15 H 2.697007 4.922194 6.001066 3.719035 0.000000 16 H 1.079972 3.717401 5.559681 1.800063 2.076930 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848829 -0.729102 0.003214 2 6 0 -0.690557 -1.416232 0.005126 3 6 0 0.620391 -0.743693 -0.000219 4 6 0 0.620351 0.743703 0.000516 5 6 0 -0.690602 1.416209 -0.004845 6 6 0 -1.848857 0.729054 -0.003461 7 1 0 1.762582 -2.549763 -0.007442 8 1 0 -2.816115 -1.228657 0.006593 9 1 0 -0.675054 -2.506152 0.010210 10 6 0 1.750496 -1.470359 -0.006683 11 6 0 1.750418 1.470401 0.006454 12 1 0 -0.675106 2.506132 -0.009568 13 1 0 -2.816155 1.228577 -0.007159 14 1 0 1.762470 2.549820 0.006993 15 1 0 2.740277 -1.038322 -0.011872 16 1 0 2.740243 1.038475 0.011635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181721 2.3558274 1.3601658 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 186.6688739696 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905021070E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000764 -0.000008303 0.000008935 2 6 -0.000013112 -0.000009626 -0.000000320 3 6 0.000010100 -0.000038200 -0.000017318 4 6 -0.000011397 0.000019528 -0.000005059 5 6 -0.000015961 0.000005870 -0.000014474 6 6 0.000003788 0.000007397 -0.000003325 7 1 0.000003555 -0.000011296 0.000004671 8 1 -0.000004373 -0.000008098 -0.000002960 9 1 0.000006822 0.000008509 -0.000001136 10 6 0.000008788 0.000007088 0.000011750 11 6 0.000016376 0.000027527 0.000032849 12 1 0.000005994 -0.000005455 0.000002571 13 1 -0.000009753 0.000005132 -0.000000544 14 1 0.000001328 0.000007702 -0.000005318 15 1 -0.000001706 -0.000009464 -0.000001110 16 1 -0.000001213 0.000001689 -0.000009212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038200 RMS 0.000011729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053545 RMS 0.000010560 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.37D-07 DEPred=-2.37D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.34D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00778 0.01309 0.01679 0.01704 0.01844 Eigenvalues --- 0.02058 0.02074 0.02143 0.02202 0.02227 Eigenvalues --- 0.02470 0.02592 0.04241 0.15560 0.15920 Eigenvalues --- 0.15998 0.16000 0.16002 0.16011 0.16036 Eigenvalues --- 0.16326 0.21992 0.22493 0.24462 0.25001 Eigenvalues --- 0.25703 0.34740 0.34823 0.34917 0.35115 Eigenvalues --- 0.35134 0.35476 0.35501 0.35616 0.35747 Eigenvalues --- 0.36168 0.37396 0.39499 0.51712 0.53019 Eigenvalues --- 0.53302 0.63490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.43347337D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93084 0.14708 -0.05838 -0.01786 -0.00168 Iteration 1 RMS(Cart)= 0.00017816 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54500 R2 2.75554 0.00002 -0.00001 0.00005 0.00004 2.75558 R3 2.05729 0.00001 -0.00001 0.00003 0.00002 2.05731 R4 2.78433 0.00001 0.00001 0.00001 0.00001 2.78435 R5 2.05988 -0.00001 0.00001 -0.00003 -0.00002 2.05987 R6 2.81077 0.00005 -0.00001 0.00013 0.00012 2.81089 R7 2.53901 0.00002 0.00004 0.00000 0.00004 2.53904 R8 2.78431 0.00002 0.00000 0.00003 0.00004 2.78435 R9 2.53898 0.00004 0.00004 0.00002 0.00006 2.53904 R10 2.54499 0.00001 0.00000 0.00001 0.00001 2.54500 R11 2.05988 -0.00001 0.00001 -0.00003 -0.00002 2.05987 R12 2.05729 0.00001 -0.00001 0.00003 0.00002 2.05731 R13 2.03991 0.00001 -0.00001 0.00003 0.00001 2.03992 R14 2.04086 -0.00001 0.00002 -0.00003 -0.00001 2.04085 R15 2.03993 0.00001 0.00000 0.00002 0.00001 2.03995 R16 2.04085 -0.00001 0.00002 -0.00003 -0.00001 2.04085 A1 2.10625 0.00000 0.00001 -0.00002 -0.00001 2.10624 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04751 0.00000 -0.00001 0.00003 0.00002 2.04752 A4 2.13214 0.00001 -0.00001 0.00004 0.00003 2.13217 A5 2.12045 0.00000 -0.00001 0.00003 0.00002 2.12047 A6 2.03059 -0.00001 0.00002 -0.00007 -0.00005 2.03054 A7 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 A8 2.09615 -0.00001 0.00001 -0.00005 -0.00004 2.09611 A9 2.14226 0.00002 -0.00001 0.00006 0.00005 2.14232 A10 2.04480 -0.00001 0.00001 -0.00004 -0.00003 2.04477 A11 2.14224 0.00002 -0.00001 0.00007 0.00006 2.14231 A12 2.09614 -0.00001 0.00000 -0.00003 -0.00003 2.09611 A13 2.13214 0.00001 -0.00001 0.00003 0.00003 2.13217 A14 2.03057 -0.00001 0.00002 -0.00006 -0.00004 2.03053 A15 2.12047 0.00000 -0.00001 0.00002 0.00001 2.12048 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04751 0.00000 -0.00001 0.00002 0.00001 2.04753 A18 2.12944 0.00000 0.00001 -0.00002 -0.00001 2.12943 A19 2.15343 0.00000 0.00000 0.00000 0.00000 2.15343 A20 2.15859 0.00001 -0.00001 0.00001 0.00000 2.15859 A21 1.97116 -0.00001 0.00001 -0.00001 0.00001 1.97116 A22 2.15344 0.00000 0.00001 0.00001 0.00002 2.15345 A23 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A24 1.97108 0.00000 -0.00002 0.00000 -0.00002 1.97106 D1 -0.00070 0.00000 0.00003 0.00022 0.00024 -0.00045 D2 3.14147 0.00000 0.00008 0.00017 0.00025 -3.14147 D3 3.14096 0.00000 0.00004 0.00007 0.00011 3.14107 D4 -0.00005 0.00000 0.00009 0.00002 0.00011 0.00006 D5 -0.00259 0.00000 -0.00001 -0.00005 -0.00006 -0.00265 D6 3.13907 0.00000 0.00002 -0.00007 -0.00005 3.13902 D7 3.13894 0.00000 -0.00002 0.00009 0.00007 3.13901 D8 -0.00259 0.00000 0.00001 0.00007 0.00008 -0.00250 D9 0.00637 0.00000 0.00000 -0.00014 -0.00014 0.00623 D10 -3.13418 -0.00001 -0.00006 -0.00038 -0.00044 -3.13461 D11 -3.13577 0.00000 -0.00005 -0.00009 -0.00015 -3.13592 D12 0.00687 -0.00001 -0.00011 -0.00033 -0.00044 0.00642 D13 -0.00867 0.00000 -0.00003 -0.00008 -0.00012 -0.00879 D14 3.13233 0.00000 -0.00003 -0.00016 -0.00019 3.13214 D15 3.13185 0.00000 0.00002 0.00016 0.00018 3.13203 D16 -0.01034 0.00000 0.00003 0.00008 0.00011 -0.01023 D17 -0.00092 0.00000 -0.00008 0.00016 0.00008 -0.00084 D18 3.14043 0.00000 0.00010 0.00003 0.00013 3.14056 D19 -3.14142 -0.00001 -0.00014 -0.00009 -0.00023 3.14154 D20 -0.00006 0.00000 0.00004 -0.00022 -0.00018 -0.00024 D21 0.00592 0.00000 0.00005 0.00025 0.00030 0.00622 D22 -3.13614 0.00000 0.00007 0.00012 0.00020 -3.13594 D23 -3.13509 0.00000 0.00005 0.00032 0.00037 -3.13472 D24 0.00603 0.00000 0.00007 0.00020 0.00027 0.00630 D25 3.14153 0.00000 0.00001 -0.00013 -0.00012 3.14141 D26 -0.00057 0.00001 0.00003 0.00025 0.00028 -0.00029 D27 -0.00067 0.00000 0.00002 -0.00021 -0.00019 -0.00086 D28 3.14042 0.00001 0.00003 0.00017 0.00020 3.14062 D29 -0.00023 0.00000 -0.00003 -0.00019 -0.00021 -0.00044 D30 3.14130 0.00000 -0.00006 -0.00017 -0.00023 3.14107 D31 -3.14133 0.00000 -0.00005 -0.00005 -0.00011 -3.14144 D32 0.00020 0.00000 -0.00009 -0.00004 -0.00012 0.00007 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.874894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6791 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0074 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1628 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4929 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1567 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1006 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7426 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1586 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7416 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0998 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1628 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3433 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4938 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6781 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.314 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0079 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3827 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6782 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9391 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3828 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6825 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9347 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0399 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0068 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9638 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1482 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.8554 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8482 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1482 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.3652 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.5751 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6663 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.3934 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.497 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.469 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.4417 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.5923 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0529 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 179.9333 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0102 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -0.0036 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3394 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.6874 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.6275 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.3456 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9965 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -0.0324 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0384 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 179.9326 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0132 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.983 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.985 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711759 -1.146412 -0.454142 2 6 0 -1.568346 -1.562948 0.122789 3 6 0 -0.552970 -0.619444 0.622525 4 6 0 -0.842683 0.831769 0.472879 5 6 0 -2.114920 1.200560 -0.172332 6 6 0 -2.992451 0.276251 -0.607453 7 1 0 0.798176 -2.131260 1.297325 8 1 0 -3.460056 -1.845821 -0.823043 9 1 0 -1.345073 -2.622946 0.244229 10 6 0 0.577311 -1.080756 1.183663 11 6 0 -0.000720 1.788504 0.898240 12 1 0 -2.311309 2.267356 -0.279912 13 1 0 -3.931942 0.551597 -1.083630 14 1 0 -0.200429 2.844313 0.794921 15 1 0 1.359182 -0.442299 1.567591 16 1 0 0.944610 1.584054 1.378751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469266 1.473405 0.000000 4 C 2.875068 2.526623 1.487396 0.000000 5 C 2.438015 2.832458 2.526638 1.473395 0.000000 6 C 1.458171 2.438028 2.875097 2.469255 1.346751 7 H 4.044405 2.702396 2.136947 3.485925 4.663374 8 H 1.088672 2.133818 3.470563 3.962265 3.393118 9 H 2.129719 1.090043 2.187362 3.498533 3.922421 10 C 3.674874 2.441682 1.343585 2.485830 3.780375 11 C 4.218104 3.780345 2.485803 1.343568 2.441648 12 H 3.441588 3.922422 3.498537 2.187342 1.090043 13 H 2.183652 3.393130 3.962291 3.470553 2.133820 14 H 4.877789 4.663358 3.485917 2.136945 2.702365 15 H 4.599537 3.451627 2.140294 2.769450 4.218496 16 H 4.917721 4.218532 2.769482 2.140317 3.451616 6 7 8 9 10 6 C 0.000000 7 H 4.877822 0.000000 8 H 2.183648 4.765499 0.000000 9 H 3.441592 2.438090 2.493220 0.000000 10 C 4.218147 1.079472 4.573021 2.637507 0.000000 11 C 3.674844 4.020206 5.304539 4.657886 2.940789 12 H 2.129727 5.612878 4.304978 5.012323 4.657900 13 H 1.088670 5.936387 2.457273 4.304976 5.304579 14 H 4.044376 5.099603 5.936356 5.612877 4.020219 15 H 4.917707 1.800100 5.559681 3.717459 1.079977 16 H 4.599544 3.719090 6.001085 4.922259 2.697069 11 12 13 14 15 11 C 0.000000 12 H 2.637453 0.000000 13 H 4.572992 2.493240 0.000000 14 H 1.079486 2.438023 4.765468 0.000000 15 H 2.697007 4.922194 6.001066 3.719035 0.000000 16 H 1.079972 3.717401 5.559681 1.800063 2.076930 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848829 -0.729102 0.003214 2 6 0 -0.690557 -1.416232 0.005126 3 6 0 0.620391 -0.743693 -0.000219 4 6 0 0.620351 0.743703 0.000516 5 6 0 -0.690602 1.416209 -0.004845 6 6 0 -1.848857 0.729054 -0.003461 7 1 0 1.762582 -2.549763 -0.007442 8 1 0 -2.816115 -1.228657 0.006593 9 1 0 -0.675054 -2.506152 0.010210 10 6 0 1.750496 -1.470359 -0.006683 11 6 0 1.750418 1.470401 0.006454 12 1 0 -0.675106 2.506132 -0.009568 13 1 0 -2.816155 1.228577 -0.007159 14 1 0 1.762470 2.549820 0.006993 15 1 0 2.740277 -1.038322 -0.011872 16 1 0 2.740243 1.038475 0.011635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181721 2.3558274 1.3601658 ********************************************************************** 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 -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937892 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366001 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849260 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853875 0.000000 0.000000 0.000000 14 H 0.000000 0.843599 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.841792 Mulliken charges: 1 1 C -0.138155 2 C -0.169419 3 C 0.062103 4 C 0.062108 5 C -0.169420 6 C -0.138151 7 H 0.156401 8 H 0.146125 9 H 0.150739 10 C -0.366001 11 C -0.366010 12 H 0.150740 13 H 0.146125 14 H 0.156401 15 H 0.158207 16 H 0.158208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007970 2 C -0.018681 3 C 0.062103 4 C 0.062108 5 C -0.018681 6 C 0.007974 10 C -0.051393 11 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0001 Z= 0.0000 Tot= 0.2468 N-N= 1.866688739696D+02 E-N=-3.231344755616D+02 KE=-2.480835531588D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8|DK1814|02-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.7117591073,-1.1464123767,-0.4541424248|C,-1.568346 4418,-1.5629483383,0.1227889793|C,-0.5529704992,-0.6194443292,0.622524 5234|C,-0.8426830135,0.8317690036,0.4728786152|C,-2.1149203569,1.20056 04876,-0.1723318566|C,-2.9924512136,0.2762508045,-0.6074531216|H,0.798 1762172,-2.1312604137,1.2973252771|H,-3.4600561352,-1.8458205481,-0.82 30427464|H,-1.3450728193,-2.6229456788,0.2442287159|C,0.5773107709,-1. 0807560749,1.1836633785|C,-0.0007203501,1.7885039101,0.898240386|H,-2. 3113085436,2.2673559564,-0.2799118552|H,-3.9319416578,0.551596534,-1.0 836304251|H,-0.2004292187,2.8443125619,0.7949209578|H,1.3591820274,-0. 4422993566,1.567590631|H,0.9446103414,1.5840538581,1.3787509655||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=6.768e-009|RMSF=1.173e -005|Dipole=-0.0847146,-0.0212551,-0.0424047|PG=C01 [X(C8H8)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 11:05:21 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\dk1814\Desktop\TS\ex3diene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7117591073,-1.1464123767,-0.4541424248 C,0,-1.5683464418,-1.5629483383,0.1227889793 C,0,-0.5529704992,-0.6194443292,0.6225245234 C,0,-0.8426830135,0.8317690036,0.4728786152 C,0,-2.1149203569,1.2005604876,-0.1723318566 C,0,-2.9924512136,0.2762508045,-0.6074531216 H,0,0.7981762172,-2.1312604137,1.2973252771 H,0,-3.4600561352,-1.8458205481,-0.8230427464 H,0,-1.3450728193,-2.6229456788,0.2442287159 C,0,0.5773107709,-1.0807560749,1.1836633785 C,0,-0.0007203501,1.7885039101,0.898240386 H,0,-2.3113085436,2.2673559564,-0.2799118552 H,0,-3.9319416578,0.551596534,-1.0836304251 H,0,-0.2004292187,2.8443125619,0.7949209578 H,0,1.3591820274,-0.4422993566,1.567590631 H,0,0.9446103414,1.5840538581,1.3787509655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6791 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0074 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3135 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1628 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4929 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3443 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1567 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1006 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7426 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1586 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7416 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0998 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1628 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3433 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4938 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6781 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.314 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0079 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3827 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6782 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9391 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3828 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6825 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9347 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0399 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9932 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9638 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1482 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8554 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8482 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1482 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3652 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.5751 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6663 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.3934 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.497 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.469 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.4417 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.5923 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.0529 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.9333 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9898 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) -0.0036 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.3394 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.6874 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.6275 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.3456 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9965 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -0.0324 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0384 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 179.9326 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0132 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.983 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.985 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0112 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 -2.711759 -1.146412 -0.454142 2 6 0 -1.568346 -1.562948 0.122789 3 6 0 -0.552970 -0.619444 0.622525 4 6 0 -0.842683 0.831769 0.472879 5 6 0 -2.114920 1.200560 -0.172332 6 6 0 -2.992451 0.276251 -0.607453 7 1 0 0.798176 -2.131260 1.297325 8 1 0 -3.460056 -1.845821 -0.823043 9 1 0 -1.345073 -2.622946 0.244229 10 6 0 0.577311 -1.080756 1.183663 11 6 0 -0.000720 1.788504 0.898240 12 1 0 -2.311309 2.267356 -0.279912 13 1 0 -3.931942 0.551597 -1.083630 14 1 0 -0.200429 2.844313 0.794921 15 1 0 1.359182 -0.442299 1.567591 16 1 0 0.944610 1.584054 1.378751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469266 1.473405 0.000000 4 C 2.875068 2.526623 1.487396 0.000000 5 C 2.438015 2.832458 2.526638 1.473395 0.000000 6 C 1.458171 2.438028 2.875097 2.469255 1.346751 7 H 4.044405 2.702396 2.136947 3.485925 4.663374 8 H 1.088672 2.133818 3.470563 3.962265 3.393118 9 H 2.129719 1.090043 2.187362 3.498533 3.922421 10 C 3.674874 2.441682 1.343585 2.485830 3.780375 11 C 4.218104 3.780345 2.485803 1.343568 2.441648 12 H 3.441588 3.922422 3.498537 2.187342 1.090043 13 H 2.183652 3.393130 3.962291 3.470553 2.133820 14 H 4.877789 4.663358 3.485917 2.136945 2.702365 15 H 4.599537 3.451627 2.140294 2.769450 4.218496 16 H 4.917721 4.218532 2.769482 2.140317 3.451616 6 7 8 9 10 6 C 0.000000 7 H 4.877822 0.000000 8 H 2.183648 4.765499 0.000000 9 H 3.441592 2.438090 2.493220 0.000000 10 C 4.218147 1.079472 4.573021 2.637507 0.000000 11 C 3.674844 4.020206 5.304539 4.657886 2.940789 12 H 2.129727 5.612878 4.304978 5.012323 4.657900 13 H 1.088670 5.936387 2.457273 4.304976 5.304579 14 H 4.044376 5.099603 5.936356 5.612877 4.020219 15 H 4.917707 1.800100 5.559681 3.717459 1.079977 16 H 4.599544 3.719090 6.001085 4.922259 2.697069 11 12 13 14 15 11 C 0.000000 12 H 2.637453 0.000000 13 H 4.572992 2.493240 0.000000 14 H 1.079486 2.438023 4.765468 0.000000 15 H 2.697007 4.922194 6.001066 3.719035 0.000000 16 H 1.079972 3.717401 5.559681 1.800063 2.076930 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848829 -0.729102 0.003214 2 6 0 -0.690557 -1.416232 0.005126 3 6 0 0.620391 -0.743693 -0.000219 4 6 0 0.620351 0.743703 0.000516 5 6 0 -0.690602 1.416209 -0.004845 6 6 0 -1.848857 0.729054 -0.003461 7 1 0 1.762582 -2.549763 -0.007442 8 1 0 -2.816115 -1.228657 0.006593 9 1 0 -0.675054 -2.506152 0.010210 10 6 0 1.750496 -1.470359 -0.006683 11 6 0 1.750418 1.470401 0.006454 12 1 0 -0.675106 2.506132 -0.009568 13 1 0 -2.816155 1.228577 -0.007159 14 1 0 1.762470 2.549820 0.006993 15 1 0 2.740277 -1.038322 -0.011872 16 1 0 2.740243 1.038475 0.011635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2181721 2.3558274 1.3601658 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 186.6688739696 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\dk1814\Desktop\TS\ex3diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905021070E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76413 -0.71656 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937892 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366001 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849260 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853875 0.000000 0.000000 0.000000 14 H 0.000000 0.843599 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.841792 Mulliken charges: 1 1 C -0.138155 2 C -0.169419 3 C 0.062103 4 C 0.062108 5 C -0.169420 6 C -0.138151 7 H 0.156401 8 H 0.146125 9 H 0.150739 10 C -0.366001 11 C -0.366010 12 H 0.150740 13 H 0.146125 14 H 0.156401 15 H 0.158207 16 H 0.158208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007970 2 C -0.018681 3 C 0.062103 4 C 0.062108 5 C -0.018681 6 C 0.007974 10 C -0.051393 11 C -0.051402 APT charges: 1 1 C -0.153146 2 C -0.193714 3 C 0.072218 4 C 0.072230 5 C -0.193719 6 C -0.153139 7 H 0.221133 8 H 0.178361 9 H 0.172890 10 C -0.463303 11 C -0.463315 12 H 0.172891 13 H 0.178363 14 H 0.221131 15 H 0.165532 16 H 0.165539 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025215 2 C -0.020824 3 C 0.072218 4 C 0.072230 5 C -0.020828 6 C 0.025224 10 C -0.076637 11 C -0.076645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0001 Z= 0.0000 Tot= 0.2468 N-N= 1.866688739696D+02 E-N=-3.231344755634D+02 KE=-2.480835531501D+01 Exact polarizability: 107.316 0.000 101.897 -0.001 0.127 13.026 Approx polarizability: 84.766 0.000 65.479 0.000 0.039 8.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3088 -3.1878 -1.3635 0.0012 0.1236 0.2885 Low frequencies --- 4.9365 194.3789 337.1418 Diagonal vibrational polarizability: 2.7050890 2.6605053 10.8014650 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 -- 4.7450 194.3789 337.1418 Red. masses -- 3.1295 3.1735 2.5155 Frc consts -- 0.0000 0.0706 0.1685 IR Inten -- 0.0000 0.8190 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 0.24 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 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 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 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2472 410.8886 419.8360 Red. masses -- 2.0941 2.2755 2.9207 Frc consts -- 0.1841 0.2263 0.3033 IR Inten -- 0.0000 9.3122 2.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.01 0.00 -0.47 -0.47 -0.05 -0.01 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 -0.10 -0.01 0.00 -0.45 0.22 0.02 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 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 0.10 0.01 0.00 -0.45 -0.22 0.02 -0.02 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 14 1 0.00 0.00 0.13 -0.01 0.00 -0.47 0.47 -0.05 -0.01 15 1 0.00 0.00 0.30 0.00 0.01 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.30 0.00 0.01 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5533 553.9481 576.4610 Red. masses -- 4.7277 6.8516 1.0733 Frc consts -- 0.6247 1.2387 0.2101 IR Inten -- 0.4088 0.8628 12.3059 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 -0.01 0.01 0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 -0.01 0.01 0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 -0.18 -0.01 0.16 -0.02 -0.01 0.00 0.00 0.43 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 0.11 -0.01 -0.04 0.33 0.01 0.00 0.00 -0.25 10 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 0.11 -0.01 -0.04 -0.33 -0.01 0.00 0.00 -0.25 13 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 -0.18 -0.02 0.16 0.02 0.01 0.00 0.00 0.43 15 1 0.20 -0.40 0.00 0.17 -0.03 0.01 0.00 0.00 -0.48 16 1 -0.20 -0.40 0.00 0.17 0.03 -0.01 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9826 707.7097 805.4505 Red. masses -- 1.1189 2.6666 1.2633 Frc consts -- 0.2334 0.7869 0.4829 IR Inten -- 0.0005 0.0005 73.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 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 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6116 836.7413 895.7807 Red. masses -- 5.9894 3.4503 1.5247 Frc consts -- 2.3590 1.4233 0.7208 IR Inten -- 1.9514 0.7503 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 0.05 -0.02 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 -0.21 -0.01 0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 -0.21 -0.01 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 0.05 -0.02 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.22 0.23 0.01 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.22 0.23 0.01 -0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.4980 954.2045 958.9156 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8365 0.8394 0.7853 IR Inten -- 5.9364 2.6768 0.0368 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 9 1 0.05 0.07 0.00 -0.11 -0.08 0.01 0.00 0.00 0.54 10 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 14 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7475 1029.2025 1036.7902 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0030 187.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 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 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1610 1163.6208 1194.5550 Red. masses -- 1.8778 1.4188 1.0638 Frc consts -- 1.3367 1.1319 0.8944 IR Inten -- 3.3483 16.1353 3.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 0.01 0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 8 1 0.03 -0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 14 1 0.07 0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0656 1314.9829 1330.1258 Red. masses -- 1.3564 1.2501 1.1719 Frc consts -- 1.2850 1.2737 1.2216 IR Inten -- 0.0113 7.3992 33.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -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 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 14 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6677 1378.1610 1415.0232 Red. masses -- 1.5157 1.7724 6.0180 Frc consts -- 1.6388 1.9835 7.0995 IR Inten -- 2.0688 4.0483 23.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 0.08 0.05 0.00 -0.07 0.01 0.00 -0.19 -0.13 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 13 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7663 1748.6482 1748.7139 Red. masses -- 10.1085 9.6671 9.5297 Frc consts -- 17.5329 17.4161 17.1699 IR Inten -- 0.3046 1.2329 0.9958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 -0.22 0.16 0.00 0.16 -0.07 0.00 2 6 0.40 -0.18 0.00 0.18 -0.11 0.00 -0.16 0.06 0.00 3 6 -0.14 0.08 0.00 0.47 -0.36 0.00 -0.10 0.01 0.00 4 6 -0.14 -0.08 0.00 0.15 0.17 0.00 0.45 0.31 0.00 5 6 0.40 0.18 0.00 -0.05 0.01 0.00 0.23 0.13 0.00 6 6 -0.31 -0.30 0.00 0.03 -0.02 0.00 -0.27 -0.18 0.00 7 1 0.01 -0.06 0.00 0.00 0.25 0.00 -0.04 -0.05 0.00 8 1 -0.22 0.05 0.00 -0.09 -0.10 0.00 0.00 0.16 0.00 9 1 -0.04 -0.16 0.00 0.12 -0.12 0.00 0.02 0.06 0.00 10 6 0.07 -0.06 0.00 -0.41 0.26 0.00 0.09 -0.05 0.00 11 6 0.07 0.06 0.00 -0.13 -0.10 0.00 -0.40 -0.25 0.00 12 1 -0.04 0.16 0.00 0.08 0.01 0.00 0.09 0.13 0.00 13 1 -0.22 -0.05 0.00 -0.05 -0.09 0.00 -0.08 0.17 0.00 14 1 0.01 0.06 0.00 -0.04 -0.08 0.00 0.02 -0.24 0.00 15 1 0.03 0.01 0.00 -0.24 -0.13 0.00 0.06 0.04 0.00 16 1 0.03 -0.01 0.00 -0.07 0.04 0.00 -0.23 0.13 0.00 34 35 36 A A A Frequencies -- 1766.0374 2726.9563 2727.0366 Red. masses -- 9.7954 1.0956 1.0942 Frc consts -- 18.0000 4.8002 4.7942 IR Inten -- 0.0361 42.9734 37.4646 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.12 0.00 -0.03 0.40 0.00 -0.04 0.52 0.00 8 1 0.03 0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 9 1 0.10 0.15 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 10 6 -0.19 0.12 0.00 -0.03 -0.04 0.00 -0.04 -0.06 0.00 11 6 0.19 0.12 0.00 -0.04 0.06 0.00 0.03 -0.04 0.00 12 1 -0.10 0.15 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 13 1 -0.03 0.20 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 14 1 -0.02 0.12 0.00 -0.04 -0.52 0.00 0.03 0.41 0.00 15 1 -0.10 -0.04 0.00 0.43 0.15 0.00 0.54 0.20 0.00 16 1 0.10 -0.05 0.00 0.55 -0.20 0.00 -0.42 0.15 0.00 37 38 39 A A A Frequencies -- 2744.9824 2748.5853 2755.6315 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7594 4.8020 IR Inten -- 97.2977 38.7161 97.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.39 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 9 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.54 0.00 -0.01 -0.61 0.00 0.01 0.44 0.00 13 1 0.39 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 14 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 16 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4628 2781.9199 2788.6812 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8077 4.8319 IR Inten -- 190.8587 239.1019 115.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 8 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 14 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.79698 766.075311326.85386 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00003 Z 0.00000 0.00003 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) 0.15445 0.11306 0.06528 Rotational constants (GHZ): 3.21817 2.35583 1.36017 Zero-point vibrational energy 325776.7 (Joules/Mol) 77.86251 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.83 279.67 485.07 555.72 591.18 (Kelvin) 604.05 681.34 797.01 829.40 856.05 1018.24 1158.86 1176.36 1203.88 1288.83 1368.99 1372.89 1379.66 1415.39 1480.79 1491.71 1581.45 1674.19 1718.70 1824.46 1891.96 1913.75 1949.06 1982.86 2035.90 2468.60 2515.91 2516.01 2540.93 3923.48 3923.59 3949.41 3954.60 3964.73 3977.44 4002.56 4012.29 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090567 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.177858 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 87.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.872 Vibration 1 0.593 1.987 9.492 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.219842D-41 -41.657890 -95.920836 Total V=0 0.260411D+16 15.415660 35.495868 Vib (Bot) 0.194947D-54 -54.710083 -125.974623 Vib (Bot) 1 0.436712D+02 1.640195 3.776688 Vib (Bot) 2 0.102798D+01 0.011986 0.027599 Vib (Bot) 3 0.551754D+00 -0.258254 -0.594652 Vib (Bot) 4 0.466054D+00 -0.331564 -0.763455 Vib (Bot) 5 0.430298D+00 -0.366231 -0.843278 Vib (Bot) 6 0.418286D+00 -0.378527 -0.871591 Vib (Bot) 7 0.355121D+00 -0.449624 -1.035298 Vib (Bot) 8 0.282224D+00 -0.549407 -1.265056 Vib (Bot) 9 0.265277D+00 -0.576300 -1.326980 Vib (Bot) 10 0.252259D+00 -0.598153 -1.377298 Vib (V=0) 0.230922D+03 2.363466 5.442081 Vib (V=0) 1 0.441740D+02 1.645167 3.788137 Vib (V=0) 2 0.164313D+01 0.215672 0.496604 Vib (V=0) 3 0.124460D+01 0.095031 0.218816 Vib (V=0) 4 0.118352D+01 0.073177 0.168497 Vib (V=0) 5 0.115966D+01 0.064332 0.148130 Vib (V=0) 6 0.115189D+01 0.061412 0.141406 Vib (V=0) 7 0.111328D+01 0.046604 0.107309 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106601D+01 0.027763 0.063927 Vib (V=0) 10 0.106003D+01 0.025319 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270269D+06 5.431797 12.507174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000764 -0.000008304 0.000008935 2 6 -0.000013112 -0.000009626 -0.000000321 3 6 0.000010101 -0.000038200 -0.000017319 4 6 -0.000011396 0.000019529 -0.000005060 5 6 -0.000015961 0.000005869 -0.000014475 6 6 0.000003788 0.000007398 -0.000003324 7 1 0.000003555 -0.000011296 0.000004671 8 1 -0.000004373 -0.000008098 -0.000002960 9 1 0.000006821 0.000008509 -0.000001136 10 6 0.000008788 0.000007088 0.000011750 11 6 0.000016376 0.000027526 0.000032850 12 1 0.000005994 -0.000005455 0.000002572 13 1 -0.000009753 0.000005132 -0.000000544 14 1 0.000001328 0.000007702 -0.000005318 15 1 -0.000001706 -0.000009464 -0.000001110 16 1 -0.000001213 0.000001690 -0.000009212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038200 RMS 0.000011729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053545 RMS 0.000010561 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14738 0.15353 0.16556 Eigenvalues --- 0.18520 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37892 Eigenvalues --- 0.38727 0.39906 0.42616 0.66342 0.71791 Eigenvalues --- 0.75022 0.76610 Angle between quadratic step and forces= 88.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00522878 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 -0.00001 -0.00001 2.54499 R2 2.75554 0.00002 0.00000 0.00003 0.00003 2.75557 R3 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R4 2.78433 0.00001 0.00000 0.00002 0.00002 2.78435 R5 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R6 2.81077 0.00005 0.00000 0.00011 0.00011 2.81088 R7 2.53901 0.00002 0.00000 0.00001 0.00001 2.53902 R8 2.78431 0.00002 0.00000 0.00004 0.00004 2.78435 R9 2.53898 0.00004 0.00000 0.00005 0.00005 2.53902 R10 2.54499 0.00001 0.00000 0.00000 0.00000 2.54499 R11 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R12 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R13 2.03991 0.00001 0.00000 0.00005 0.00005 2.03996 R14 2.04086 -0.00001 0.00000 -0.00004 -0.00004 2.04082 R15 2.03993 0.00001 0.00000 0.00002 0.00002 2.03996 R16 2.04085 -0.00001 0.00000 -0.00003 -0.00003 2.04082 A1 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A4 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A5 2.12045 0.00000 0.00000 0.00004 0.00004 2.12049 A6 2.03059 -0.00001 0.00000 -0.00009 -0.00009 2.03050 A7 2.04477 0.00000 0.00000 0.00000 -0.00001 2.04476 A8 2.09615 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A9 2.14226 0.00002 0.00000 0.00004 0.00004 2.14231 A10 2.04480 -0.00001 0.00000 -0.00004 -0.00004 2.04476 A11 2.14224 0.00002 0.00000 0.00006 0.00006 2.14231 A12 2.09614 -0.00001 0.00000 -0.00002 -0.00002 2.09612 A13 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A14 2.03057 -0.00001 0.00000 -0.00008 -0.00008 2.03050 A15 2.12047 0.00000 0.00000 0.00003 0.00003 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04751 0.00000 0.00000 0.00002 0.00002 2.04754 A18 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15859 0.00001 0.00000 0.00007 0.00007 2.15867 A21 1.97116 -0.00001 0.00000 -0.00006 -0.00006 1.97110 A22 2.15344 0.00000 0.00000 -0.00001 -0.00001 2.15342 A23 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A24 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 D1 -0.00070 0.00000 0.00000 0.00061 0.00061 -0.00008 D2 3.14147 0.00000 0.00000 0.00014 0.00014 -3.14157 D3 3.14096 0.00000 0.00000 0.00053 0.00053 3.14150 D4 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00001 D5 -0.00259 0.00000 0.00000 0.00210 0.00210 -0.00049 D6 3.13907 0.00000 0.00000 0.00205 0.00205 3.14111 D7 3.13894 0.00000 0.00000 0.00217 0.00217 3.14111 D8 -0.00259 0.00000 0.00000 0.00212 0.00212 -0.00047 D9 0.00637 0.00000 0.00000 -0.00522 -0.00522 0.00115 D10 -3.13418 -0.00001 0.00000 -0.00613 -0.00613 -3.14031 D11 -3.13577 0.00000 0.00000 -0.00478 -0.00478 -3.14054 D12 0.00687 -0.00001 0.00000 -0.00568 -0.00568 0.00118 D13 -0.00867 0.00000 0.00000 0.00705 0.00705 -0.00163 D14 3.13233 0.00000 0.00000 0.00750 0.00750 3.13983 D15 3.13185 0.00000 0.00000 0.00798 0.00798 3.13983 D16 -0.01034 0.00000 0.00000 0.00844 0.00844 -0.00190 D17 -0.00092 0.00000 0.00000 0.00077 0.00077 -0.00015 D18 3.14043 0.00000 0.00000 0.00097 0.00097 3.14140 D19 -3.14142 -0.00001 0.00000 -0.00019 -0.00019 3.14158 D20 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D21 0.00592 0.00000 0.00000 -0.00477 -0.00477 0.00115 D22 -3.13614 0.00000 0.00000 -0.00441 -0.00441 -3.14054 D23 -3.13509 0.00000 0.00000 -0.00522 -0.00522 -3.14031 D24 0.00603 0.00000 0.00000 -0.00485 -0.00485 0.00118 D25 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D26 -0.00057 0.00001 0.00000 0.00051 0.00051 -0.00005 D27 -0.00067 0.00000 0.00000 0.00052 0.00052 -0.00015 D28 3.14042 0.00001 0.00000 0.00098 0.00098 3.14140 D29 -0.00023 0.00000 0.00000 0.00015 0.00015 -0.00008 D30 3.14130 0.00000 0.00000 0.00020 0.00020 3.14150 D31 -3.14133 0.00000 0.00000 -0.00024 -0.00024 -3.14157 D32 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00001 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 11:05:26 2017.