Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8856. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\reactdie ne.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 -2.56034 -1.34664 -0.71391 C -1.54387 -1.57285 0.14033 C -0.84737 -0.47685 0.8364 C -1.25855 0.91101 0.49553 C -2.40044 1.06769 -0.42194 C -3.01064 0.01181 -0.99344 H 0.64161 0.00385 2.29968 H -3.08002 -2.15889 -1.21994 H -1.20088 -2.5831 0.3634 C 0.1101 -0.7507 1.73831 H -2.72392 2.08977 -0.6212 H -3.85128 0.1299 -1.67478 H -0.91263 3.00734 0.73056 C -0.62792 1.9948 0.97767 H 0.22542 1.95044 1.63928 H 0.41997 -1.75355 1.99379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4871 estimate D2E/DX2 ! ! R7 R(3,10) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4732 estimate D2E/DX2 ! ! R9 R(4,14) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,11) 1.0904 estimate D2E/DX2 ! ! R12 R(6,12) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.0803 estimate D2E/DX2 ! ! R14 R(10,16) 1.0803 estimate D2E/DX2 ! ! R15 R(13,14) 1.0804 estimate D2E/DX2 ! ! R16 R(14,15) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7369 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9782 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.2848 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1039 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5307 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3608 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.0801 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1582 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7614 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1512 estimate D2E/DX2 ! ! A11 A(3,4,14) 122.7421 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.1039 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1465 estimate D2E/DX2 ! ! A14 A(4,5,11) 116.3239 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.5283 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6049 estimate D2E/DX2 ! ! A17 A(1,6,12) 117.3578 estimate D2E/DX2 ! ! A18 A(5,6,12) 122.0373 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.8549 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.5312 estimate D2E/DX2 ! ! A21 A(7,10,16) 112.6055 estimate D2E/DX2 ! ! A22 A(4,14,13) 123.3848 estimate D2E/DX2 ! ! A23 A(4,14,15) 123.8671 estimate D2E/DX2 ! ! A24 A(13,14,15) 112.7413 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4308 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.6156 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.397 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2121 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.3105 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -178.6273 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -178.8539 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 1.2083 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -3.6048 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 176.1683 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 177.1706 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -3.0562 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 4.9746 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -174.4194 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -174.7921 estimate D2E/DX2 ! ! D16 D(10,3,4,14) 5.8139 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -178.4858 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 0.3777 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 1.2739 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -179.8625 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -3.5376 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 176.8727 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 175.8732 estimate D2E/DX2 ! ! D24 D(14,4,5,11) -3.7164 estimate D2E/DX2 ! ! D25 D(3,4,14,13) 179.4792 estimate D2E/DX2 ! ! D26 D(3,4,14,15) 0.4976 estimate D2E/DX2 ! ! D27 D(5,4,14,13) 0.1025 estimate D2E/DX2 ! ! D28 D(5,4,14,15) -178.8791 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.3587 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.7065 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9272 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.138 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 -2.560335 -1.346642 -0.713914 2 6 0 -1.543873 -1.572849 0.140328 3 6 0 -0.847369 -0.476845 0.836402 4 6 0 -1.258546 0.911007 0.495534 5 6 0 -2.400442 1.067691 -0.421943 6 6 0 -3.010641 0.011814 -0.993444 7 1 0 0.641606 0.003845 2.299684 8 1 0 -3.080022 -2.158888 -1.219939 9 1 0 -1.200875 -2.583104 0.363397 10 6 0 0.110096 -0.750702 1.738310 11 1 0 -2.723919 2.089769 -0.621197 12 1 0 -3.851283 0.129898 -1.674780 13 1 0 -0.912632 3.007344 0.730558 14 6 0 -0.627917 1.994804 0.977672 15 1 0 0.225416 1.950443 1.639283 16 1 0 0.419973 -1.753548 1.993790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468659 1.473384 0.000000 4 C 2.873047 2.525297 1.487075 0.000000 5 C 2.437174 2.832368 2.526076 1.473174 0.000000 6 C 1.458189 2.438853 2.875216 2.468895 1.346786 7 H 4.599784 3.453274 2.142266 2.772810 4.218184 8 H 1.088981 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089964 2.187471 3.497084 3.922247 10 C 3.674200 2.442352 1.343568 2.485749 3.778366 11 H 3.441552 3.922652 3.497648 2.187210 1.090405 12 H 2.184029 3.393833 3.962029 3.470256 2.134009 13 H 4.874281 4.661009 3.486407 2.137644 2.702608 14 C 4.214376 3.777336 2.485390 1.343416 2.441374 15 H 4.916169 4.217918 2.772582 2.142599 3.452975 16 H 4.047156 2.706412 2.139082 3.487413 4.663678 6 7 8 9 10 6 C 0.000000 7 H 4.917689 0.000000 8 H 2.183589 5.560187 0.000000 9 H 3.442364 3.719711 2.493613 0.000000 10 C 4.216979 1.080271 4.572863 2.639456 0.000000 11 H 2.130416 4.920303 4.305391 5.012468 4.654803 12 H 1.088504 5.999859 2.457695 4.305718 5.302562 13 H 4.043145 3.728112 5.932282 5.609902 4.022990 14 C 3.673543 2.706164 5.300516 4.654337 2.942964 15 H 4.600174 2.097281 5.998973 4.920898 2.705419 16 H 4.879465 1.797532 4.768891 2.444073 1.080275 11 12 13 14 15 11 H 0.000000 12 H 2.494410 0.000000 13 H 2.439251 4.764558 0.000000 14 C 2.637921 4.572031 1.080447 0.000000 15 H 3.718569 5.560294 1.799437 1.080682 0.000000 16 H 5.611889 5.937121 5.102713 4.022526 3.726000 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 -1.846491 -0.730697 -0.033564 2 6 0 -0.687393 -1.416476 -0.050648 3 6 0 0.621839 -0.742908 0.004833 4 6 0 0.618913 0.744149 -0.001796 5 6 0 -0.692076 1.414079 0.050555 6 6 0 -1.849681 0.726006 0.032168 7 1 0 2.740215 -1.036689 0.129262 8 1 0 -2.813177 -1.231110 -0.064952 9 1 0 -0.669974 -2.505464 -0.093368 10 6 0 1.751779 -1.467494 0.063029 11 1 0 -0.676901 2.503331 0.098333 12 1 0 -2.817463 1.223079 0.066208 13 1 0 1.755437 2.553010 -0.078329 14 6 0 1.745872 1.472692 -0.064683 15 1 0 2.736772 1.045374 -0.122911 16 1 0 1.768508 -2.547634 0.066392 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155326 2.3560001 1.3616045 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 186.6629578598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873134583325E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 Alpha occ. eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 Alpha occ. eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48909 -0.48347 Alpha occ. eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 Alpha virt. eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 Alpha virt. eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 Alpha virt. eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138264 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841745 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853916 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849188 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366515 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849207 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853814 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843658 0.000000 0.000000 0.000000 14 C 0.000000 4.366109 0.000000 0.000000 15 H 0.000000 0.000000 0.841611 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138149 2 C -0.169518 3 C 0.062579 4 C 0.062050 5 C -0.169335 6 C -0.138264 7 H 0.158255 8 H 0.146084 9 H 0.150812 10 C -0.366515 11 H 0.150793 12 H 0.146186 13 H 0.156342 14 C -0.366109 15 H 0.158389 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007935 2 C -0.018706 3 C 0.062579 4 C 0.062050 5 C -0.018542 6 C 0.007922 10 C -0.051859 14 C -0.051378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2427 Y= 0.0020 Z= 0.0060 Tot= 0.2428 N-N= 1.866629578598D+02 E-N=-3.231283535753D+02 KE=-2.480686369574D+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 -0.000071446 -0.000363527 -0.000047241 2 6 -0.000409825 0.000030368 0.000258970 3 6 0.000668883 -0.000225347 -0.000099667 4 6 0.000169310 0.000245891 0.000291568 5 6 -0.000229475 0.000265652 -0.000204479 6 6 0.000156943 0.000059413 0.000232270 7 1 0.000114135 0.000152087 -0.000711405 8 1 0.000130482 0.000085555 -0.000018619 9 1 0.000152732 0.000022077 -0.000201188 10 6 -0.000546565 -0.000290925 0.001249456 11 1 -0.000017659 -0.000197765 0.000052831 12 1 -0.000003686 -0.000011470 -0.000063519 13 1 -0.000221226 -0.000427454 0.000337839 14 6 0.000910452 0.000703645 -0.000577111 15 1 -0.000621176 -0.000272873 0.000020477 16 1 -0.000181879 0.000224674 -0.000520182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249456 RMS 0.000374855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515515 RMS 0.000199334 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01042 0.01455 0.01595 0.01774 0.01852 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02836 0.02837 0.02838 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22408 0.24417 0.24998 Eigenvalues --- 0.25000 0.32890 0.34052 0.34766 0.34817 Eigenvalues --- 0.34931 0.34986 0.35070 0.35912 0.35940 Eigenvalues --- 0.35961 0.35962 0.36624 0.53104 0.54817 Eigenvalues --- 0.56413 0.56446 RFO step: Lambda=-5.02621430D-05 EMin= 1.04201088D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00500953 RMS(Int)= 0.00004827 Iteration 2 RMS(Cart)= 0.00004167 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00016 0.00000 -0.00030 -0.00030 2.54494 R2 2.75558 0.00009 0.00000 0.00023 0.00023 2.75581 R3 2.05788 -0.00012 0.00000 -0.00034 -0.00034 2.05754 R4 2.78429 0.00006 0.00000 0.00017 0.00017 2.78446 R5 2.05973 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R6 2.81016 0.00019 0.00000 0.00057 0.00057 2.81073 R7 2.53898 -0.00044 0.00000 -0.00079 -0.00079 2.53819 R8 2.78389 0.00020 0.00000 0.00058 0.00058 2.78447 R9 2.53869 -0.00004 0.00000 -0.00008 -0.00008 2.53861 R10 2.54506 0.00003 0.00000 0.00005 0.00005 2.54511 R11 2.06057 -0.00019 0.00000 -0.00055 -0.00055 2.06002 R12 2.05697 0.00004 0.00000 0.00012 0.00012 2.05709 R13 2.04142 -0.00021 0.00000 -0.00058 -0.00058 2.04084 R14 2.04142 -0.00038 0.00000 -0.00107 -0.00107 2.04036 R15 2.04175 -0.00042 0.00000 -0.00117 -0.00117 2.04058 R16 2.04219 -0.00047 0.00000 -0.00130 -0.00130 2.04089 A1 2.10726 -0.00012 0.00000 -0.00064 -0.00064 2.10662 A2 2.12892 0.00005 0.00000 0.00025 0.00024 2.12916 A3 2.04701 0.00007 0.00000 0.00040 0.00040 2.04740 A4 2.13111 0.00006 0.00000 0.00022 0.00021 2.13133 A5 2.12111 -0.00004 0.00000 -0.00013 -0.00015 2.12096 A6 2.03088 -0.00001 0.00000 0.00002 0.00001 2.03088 A7 2.04343 0.00011 0.00000 0.00043 0.00044 2.04387 A8 2.09716 -0.00004 0.00000 -0.00015 -0.00015 2.09700 A9 2.14259 -0.00007 0.00000 -0.00029 -0.00029 2.14230 A10 2.04467 -0.00016 0.00000 -0.00057 -0.00057 2.04410 A11 2.14225 -0.00002 0.00000 -0.00007 -0.00008 2.14218 A12 2.09621 0.00017 0.00000 0.00069 0.00069 2.09689 A13 2.13186 -0.00008 0.00000 -0.00032 -0.00032 2.13154 A14 2.03024 0.00009 0.00000 0.00047 0.00047 2.03071 A15 2.12107 -0.00001 0.00000 -0.00015 -0.00015 2.12092 A16 2.10495 0.00019 0.00000 0.00084 0.00084 2.10579 A17 2.04828 -0.00012 0.00000 -0.00054 -0.00054 2.04774 A18 2.12995 -0.00008 0.00000 -0.00030 -0.00030 2.12965 A19 2.16168 -0.00025 0.00000 -0.00147 -0.00155 2.16012 A20 2.15603 -0.00025 0.00000 -0.00147 -0.00155 2.15448 A21 1.96534 0.00051 0.00000 0.00332 0.00324 1.96857 A22 2.15347 0.00005 0.00000 0.00037 0.00030 2.15377 A23 2.16189 -0.00032 0.00000 -0.00191 -0.00198 2.15991 A24 1.96771 0.00028 0.00000 0.00185 0.00178 1.96949 D1 0.00752 -0.00007 0.00000 -0.00347 -0.00347 0.00405 D2 3.13488 0.00012 0.00000 0.00636 0.00636 3.14124 D3 -3.13107 -0.00012 0.00000 -0.00629 -0.00629 -3.13735 D4 -0.00370 0.00007 0.00000 0.00354 0.00354 -0.00016 D5 0.02287 0.00003 0.00000 0.00218 0.00218 0.02505 D6 -3.11763 0.00000 0.00000 0.00069 0.00069 -3.11694 D7 -3.12159 0.00008 0.00000 0.00487 0.00487 -3.11672 D8 0.02109 0.00005 0.00000 0.00338 0.00338 0.02447 D9 -0.06292 0.00005 0.00000 0.00217 0.00218 -0.06074 D10 3.07472 0.00003 0.00000 0.00087 0.00087 3.07558 D11 3.09221 -0.00013 0.00000 -0.00717 -0.00717 3.08504 D12 -0.05334 -0.00015 0.00000 -0.00848 -0.00848 -0.06182 D13 0.08682 0.00000 0.00000 0.00031 0.00031 0.08713 D14 -3.04419 -0.00008 0.00000 -0.00465 -0.00465 -3.04884 D15 -3.05070 0.00002 0.00000 0.00165 0.00165 -3.04905 D16 0.10147 -0.00006 0.00000 -0.00330 -0.00330 0.09817 D17 -3.11517 -0.00049 0.00000 -0.01704 -0.01704 -3.13220 D18 0.00659 0.00023 0.00000 0.00826 0.00826 0.01485 D19 0.02223 -0.00052 0.00000 -0.01842 -0.01842 0.00382 D20 -3.13919 0.00020 0.00000 0.00688 0.00688 -3.13231 D21 -0.06174 -0.00003 0.00000 -0.00152 -0.00152 -0.06327 D22 3.08701 -0.00004 0.00000 -0.00229 -0.00229 3.08472 D23 3.06957 0.00004 0.00000 0.00329 0.00329 3.07286 D24 -0.06486 0.00003 0.00000 0.00253 0.00253 -0.06234 D25 3.13250 0.00037 0.00000 0.01433 0.01434 -3.13635 D26 0.00869 -0.00029 0.00000 -0.00918 -0.00918 -0.00049 D27 0.00179 0.00030 0.00000 0.00925 0.00925 0.01103 D28 -3.12203 -0.00037 0.00000 -0.01427 -0.01427 -3.13630 D29 0.00626 0.00003 0.00000 0.00040 0.00040 0.00666 D30 -3.13647 0.00006 0.00000 0.00195 0.00195 -3.13451 D31 3.14032 0.00003 0.00000 0.00120 0.00120 3.14153 D32 -0.00241 0.00007 0.00000 0.00276 0.00276 0.00035 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.023161 0.001800 NO RMS Displacement 0.005012 0.001200 NO Predicted change in Energy=-2.517844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561950 -1.347347 -0.711879 2 6 0 -1.547337 -1.573194 0.144404 3 6 0 -0.848140 -0.476681 0.837154 4 6 0 -1.256103 0.911607 0.492904 5 6 0 -2.398557 1.068013 -0.424415 6 6 0 -3.010026 0.011542 -0.993518 7 1 0 0.650652 0.006184 2.287428 8 1 0 -3.079767 -2.159402 -1.219741 9 1 0 -1.201843 -2.583142 0.364894 10 6 0 0.107732 -0.750214 1.740230 11 1 0 -2.721722 2.089624 -0.624985 12 1 0 -3.849811 0.129463 -1.676038 13 1 0 -0.915690 3.007381 0.737240 14 6 0 -0.625793 1.995016 0.976215 15 1 0 0.219155 1.948164 1.647226 16 1 0 0.418438 -1.752977 1.992622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346724 0.000000 3 C 2.468746 1.473473 0.000000 4 C 2.873954 2.525967 1.487375 0.000000 5 C 2.437888 2.832686 2.526149 1.473479 0.000000 6 C 1.458311 2.438383 2.874625 2.468970 1.346812 7 H 4.598771 3.452266 2.140754 2.770527 4.216545 8 H 1.088803 2.133746 3.470235 3.961061 3.393052 9 H 2.129911 1.089944 2.187537 3.497514 3.922508 10 C 3.673773 2.441969 1.343152 2.485461 3.777979 11 H 3.441780 3.922675 3.497725 2.187565 1.090116 12 H 2.183840 3.393293 3.961511 3.470357 2.133910 13 H 4.875836 4.661770 3.486148 2.137253 2.703606 14 C 4.215419 3.777999 2.485571 1.343375 2.442088 15 H 4.915314 4.216507 2.770416 2.140863 3.452358 16 H 4.044944 2.704164 2.137349 3.486151 4.662137 6 7 8 9 10 6 C 0.000000 7 H 4.915811 0.000000 8 H 2.183813 5.559319 0.000000 9 H 3.441975 3.719205 2.493436 0.000000 10 C 4.215930 1.079966 4.572460 2.639349 0.000000 11 H 2.130109 4.918920 4.305364 5.012449 4.654539 12 H 1.088567 5.998201 2.457657 4.305272 5.301591 13 H 4.044356 3.723397 5.933688 5.610212 4.021554 14 C 3.674042 2.702599 5.301264 4.654577 2.942459 15 H 4.599091 2.089816 5.997873 4.918978 2.702278 16 H 4.876979 1.798745 4.766749 2.442126 1.079710 11 12 13 14 15 11 H 0.000000 12 H 2.493898 0.000000 13 H 2.441247 4.766066 0.000000 14 C 2.639263 4.572639 1.079829 0.000000 15 H 3.719101 5.559518 1.799413 1.079995 0.000000 16 H 5.610531 5.934694 5.100675 4.021313 3.722560 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 -1.847669 -0.728840 -0.032630 2 6 0 -0.689412 -1.415779 -0.047600 3 6 0 0.620749 -0.743583 0.004844 4 6 0 0.620176 0.743763 -0.004437 5 6 0 -0.690312 1.415260 0.048978 6 6 0 -1.848475 0.728037 0.032016 7 1 0 2.738373 -1.038157 0.113127 8 1 0 -2.814771 -1.227824 -0.067556 9 1 0 -0.673180 -2.504554 -0.095377 10 6 0 1.749405 -1.469298 0.064267 11 1 0 -0.674430 2.504200 0.097042 12 1 0 -2.815775 1.226253 0.065030 13 1 0 1.760827 2.550079 -0.067586 14 6 0 1.748495 1.470323 -0.064951 15 1 0 2.737824 1.039618 -0.110884 16 1 0 1.763383 -2.548917 0.063294 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160638 2.3559976 1.3616086 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 186.6713537939 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\mea15\Year 3\Transition state labs\Exercise 3\reactdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000006 0.000661 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872963559854E-01 A.U. after 12 cycles NFock= 11 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 -0.000052393 -0.000100545 -0.000125650 2 6 0.000046647 0.000053092 -0.000059447 3 6 -0.000117102 0.000001807 -0.000278123 4 6 -0.000224348 0.000015295 0.000178833 5 6 0.000067835 0.000024375 -0.000188644 6 6 0.000084631 0.000040924 0.000145511 7 1 -0.000167546 0.000103422 0.000005573 8 1 0.000000691 0.000043192 0.000030751 9 1 -0.000023211 -0.000008646 0.000046195 10 6 0.000791994 -0.000185368 0.000033332 11 1 0.000026143 -0.000067659 0.000009169 12 1 -0.000052923 -0.000003903 0.000006460 13 1 0.000113049 -0.000158381 -0.000188784 14 6 -0.000261911 0.000360427 0.000484287 15 1 0.000090446 -0.000120990 -0.000203918 16 1 -0.000322001 0.000002957 0.000104455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791994 RMS 0.000187217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327715 RMS 0.000090688 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.71D-05 DEPred=-2.52D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 5.0454D-01 1.2380D-01 Trust test= 6.79D-01 RLast= 4.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01042 0.01438 0.01623 0.01721 0.01852 Eigenvalues --- 0.02011 0.02072 0.02186 0.02435 0.02648 Eigenvalues --- 0.02836 0.02837 0.04385 0.15138 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.21892 0.22413 0.24380 0.24997 Eigenvalues --- 0.25000 0.32809 0.34061 0.34667 0.34817 Eigenvalues --- 0.34905 0.34982 0.35072 0.35454 0.35931 Eigenvalues --- 0.35957 0.35967 0.36619 0.53125 0.54809 Eigenvalues --- 0.56444 0.56957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02893510D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75674 0.24326 Iteration 1 RMS(Cart)= 0.00140233 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00003 0.00007 -0.00006 0.00001 2.54495 R2 2.75581 -0.00001 -0.00006 0.00004 -0.00001 2.75580 R3 2.05754 -0.00005 0.00008 -0.00021 -0.00013 2.05741 R4 2.78446 0.00002 -0.00004 0.00011 0.00007 2.78453 R5 2.05970 0.00001 0.00001 0.00001 0.00002 2.05971 R6 2.81073 0.00008 -0.00014 0.00039 0.00025 2.81099 R7 2.53819 0.00033 0.00019 0.00018 0.00037 2.53856 R8 2.78447 -0.00002 -0.00014 0.00015 0.00001 2.78448 R9 2.53861 0.00007 0.00002 0.00007 0.00009 2.53870 R10 2.54511 -0.00006 -0.00001 -0.00007 -0.00008 2.54502 R11 2.06002 -0.00007 0.00013 -0.00034 -0.00021 2.05981 R12 2.05709 0.00004 -0.00003 0.00012 0.00009 2.05718 R13 2.04084 -0.00001 0.00014 -0.00021 -0.00007 2.04077 R14 2.04036 -0.00007 0.00026 -0.00051 -0.00025 2.04011 R15 2.04058 -0.00014 0.00028 -0.00068 -0.00039 2.04019 R16 2.04089 -0.00005 0.00032 -0.00054 -0.00022 2.04067 A1 2.10662 -0.00006 0.00016 -0.00041 -0.00026 2.10636 A2 2.12916 0.00004 -0.00006 0.00025 0.00019 2.12935 A3 2.04740 0.00002 -0.00010 0.00016 0.00007 2.04747 A4 2.13133 0.00002 -0.00005 0.00020 0.00015 2.13148 A5 2.12096 0.00000 0.00004 -0.00007 -0.00004 2.12093 A6 2.03088 -0.00002 0.00000 -0.00012 -0.00011 2.03077 A7 2.04387 -0.00001 -0.00011 0.00018 0.00008 2.04395 A8 2.09700 0.00000 0.00004 -0.00010 -0.00006 2.09694 A9 2.14230 0.00001 0.00007 -0.00010 -0.00003 2.14227 A10 2.04410 -0.00003 0.00014 -0.00022 -0.00008 2.04402 A11 2.14218 0.00002 0.00002 0.00001 0.00002 2.14220 A12 2.09689 0.00001 -0.00017 0.00021 0.00004 2.09694 A13 2.13154 0.00001 0.00008 -0.00005 0.00003 2.13157 A14 2.03071 -0.00001 -0.00012 0.00013 0.00001 2.03072 A15 2.12092 -0.00001 0.00004 -0.00007 -0.00003 2.12088 A16 2.10579 0.00006 -0.00020 0.00048 0.00028 2.10607 A17 2.04774 -0.00004 0.00013 -0.00031 -0.00018 2.04756 A18 2.12965 -0.00003 0.00007 -0.00017 -0.00010 2.12955 A19 2.16012 -0.00012 0.00038 -0.00109 -0.00070 2.15943 A20 2.15448 -0.00009 0.00038 -0.00095 -0.00056 2.15392 A21 1.96857 0.00021 -0.00079 0.00204 0.00127 1.96984 A22 2.15377 -0.00003 -0.00007 -0.00004 -0.00010 2.15367 A23 2.15991 -0.00011 0.00048 -0.00119 -0.00070 2.15922 A24 1.96949 0.00014 -0.00043 0.00123 0.00081 1.97029 D1 0.00405 0.00001 0.00084 -0.00096 -0.00011 0.00394 D2 3.14124 -0.00003 -0.00155 0.00104 -0.00051 3.14073 D3 -3.13735 0.00003 0.00153 -0.00123 0.00030 -3.13705 D4 -0.00016 -0.00001 -0.00086 0.00076 -0.00010 -0.00026 D5 0.02505 0.00001 -0.00053 0.00077 0.00024 0.02529 D6 -3.11694 0.00001 -0.00017 0.00033 0.00016 -3.11678 D7 -3.11672 -0.00001 -0.00118 0.00103 -0.00015 -3.11688 D8 0.02447 -0.00001 -0.00082 0.00059 -0.00023 0.02424 D9 -0.06074 0.00002 -0.00053 0.00197 0.00144 -0.05930 D10 3.07558 -0.00003 -0.00021 -0.00108 -0.00129 3.07429 D11 3.08504 0.00005 0.00174 0.00008 0.00182 3.08686 D12 -0.06182 0.00000 0.00206 -0.00297 -0.00091 -0.06273 D13 0.08713 -0.00006 -0.00007 -0.00270 -0.00278 0.08435 D14 -3.04884 0.00001 0.00113 -0.00127 -0.00014 -3.04898 D15 -3.04905 0.00000 -0.00040 0.00043 0.00003 -3.04901 D16 0.09817 0.00007 0.00080 0.00187 0.00267 0.10084 D17 -3.13220 0.00013 0.00414 -0.00167 0.00247 -3.12973 D18 0.01485 -0.00022 -0.00201 -0.00261 -0.00462 0.01023 D19 0.00382 0.00007 0.00448 -0.00490 -0.00042 0.00339 D20 -3.13231 -0.00028 -0.00167 -0.00584 -0.00751 -3.13983 D21 -0.06327 0.00007 0.00037 0.00268 0.00305 -0.06022 D22 3.08472 0.00003 0.00056 0.00079 0.00135 3.08607 D23 3.07286 0.00001 -0.00080 0.00128 0.00048 3.07334 D24 -0.06234 -0.00004 -0.00061 -0.00060 -0.00122 -0.06355 D25 -3.13635 -0.00022 -0.00349 -0.00178 -0.00527 3.14157 D26 -0.00049 0.00015 0.00223 0.00026 0.00249 0.00199 D27 0.01103 -0.00015 -0.00225 -0.00030 -0.00255 0.00848 D28 -3.13630 0.00022 0.00347 0.00173 0.00520 -3.13110 D29 0.00666 -0.00005 -0.00010 -0.00167 -0.00177 0.00489 D30 -3.13451 -0.00005 -0.00048 -0.00122 -0.00169 -3.13621 D31 3.14153 0.00000 -0.00029 0.00031 0.00002 3.14154 D32 0.00035 -0.00001 -0.00067 0.00076 0.00009 0.00045 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005646 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-4.235147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561556 -1.347418 -0.712294 2 6 0 -1.546362 -1.573086 0.143356 3 6 0 -0.846993 -0.476587 0.836035 4 6 0 -1.256754 0.911831 0.493870 5 6 0 -2.398609 1.068053 -0.424236 6 6 0 -3.010093 0.011493 -0.993053 7 1 0 0.649663 0.006461 2.288088 8 1 0 -3.079659 -2.159375 -1.219871 9 1 0 -1.200655 -2.583004 0.363700 10 6 0 0.108571 -0.750309 1.739669 11 1 0 -2.722334 2.089463 -0.624332 12 1 0 -3.850447 0.129342 -1.674961 13 1 0 -0.914936 3.007416 0.736167 14 6 0 -0.626665 1.995339 0.977375 15 1 0 0.220617 1.947778 1.645195 16 1 0 0.415450 -1.753359 1.995033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346730 0.000000 3 C 2.468885 1.473510 0.000000 4 C 2.874290 2.526172 1.487509 0.000000 5 C 2.438038 2.832685 2.526204 1.473484 0.000000 6 C 1.458304 2.438202 2.874507 2.468957 1.346769 7 H 4.598609 3.452155 2.140507 2.770079 4.216117 8 H 1.088733 2.133804 3.470349 3.961337 3.393105 9 H 2.129903 1.089953 2.187503 3.497708 3.922519 10 C 3.673995 2.442127 1.343347 2.485727 3.778211 11 H 3.441763 3.922565 3.497740 2.187491 1.090006 12 H 2.183755 3.393132 3.961437 3.470354 2.133853 13 H 4.875856 4.661665 3.486095 2.137060 2.703506 14 C 4.215781 3.778239 2.485747 1.343421 2.442163 15 H 4.914932 4.215948 2.769851 2.140412 3.452072 16 H 4.044375 2.703685 2.137097 3.486114 4.661776 6 7 8 9 10 6 C 0.000000 7 H 4.915255 0.000000 8 H 2.183794 5.559178 0.000000 9 H 3.441840 3.719176 2.493554 0.000000 10 C 4.215944 1.079928 4.572653 2.639343 0.000000 11 H 2.129957 4.918481 4.305226 5.012351 4.654765 12 H 1.088614 5.997654 2.457529 4.305155 5.301633 13 H 4.044186 3.723192 5.933619 5.610094 4.021825 14 C 3.674094 2.702336 5.301577 4.654813 2.942830 15 H 4.598591 2.089522 5.997427 4.918356 2.702064 16 H 4.876239 1.799361 4.766156 2.441588 1.079580 11 12 13 14 15 11 H 0.000000 12 H 2.493698 0.000000 13 H 2.441370 4.765929 0.000000 14 C 2.639348 4.572702 1.079621 0.000000 15 H 3.719112 5.559110 1.799623 1.079876 0.000000 16 H 5.610173 5.933911 5.100945 4.021737 3.722735 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 -1.847933 -0.728561 -0.032615 2 6 0 -0.689739 -1.415602 -0.048213 3 6 0 0.620639 -0.743702 0.003669 4 6 0 0.620443 0.743790 -0.003539 5 6 0 -0.690028 1.415426 0.048675 6 6 0 -1.848204 0.728296 0.032333 7 1 0 2.737867 -1.038310 0.114681 8 1 0 -2.815133 -1.227252 -0.066845 9 1 0 -0.673668 -2.504400 -0.095745 10 6 0 1.749206 -1.469845 0.063970 11 1 0 -0.674089 2.504245 0.096968 12 1 0 -2.815446 1.226682 0.066023 13 1 0 1.761136 2.549730 -0.070049 14 6 0 1.748911 1.470194 -0.064174 15 1 0 2.737570 1.038671 -0.113908 16 1 0 1.761992 -2.549340 0.068244 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157514 2.3559411 1.3615401 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 186.6702220750 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\mea15\Year 3\Transition state labs\Exercise 3\reactdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872918449548E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.000031303 -0.000040800 -0.000047359 2 6 0.000097460 0.000057258 -0.000061284 3 6 -0.000204090 0.000025678 0.000001325 4 6 0.000023221 -0.000065990 -0.000088321 5 6 -0.000038250 -0.000005597 0.000050093 6 6 0.000042915 0.000009161 0.000043993 7 1 -0.000030411 0.000061966 -0.000051025 8 1 -0.000001264 0.000020284 0.000015008 9 1 -0.000009122 -0.000007601 0.000026966 10 6 0.000232053 -0.000082304 0.000122652 11 1 0.000030877 -0.000009542 -0.000021776 12 1 -0.000024364 0.000001136 -0.000011123 13 1 -0.000022623 -0.000057817 -0.000018798 14 6 -0.000000952 0.000161679 0.000055217 15 1 0.000020149 -0.000057918 0.000006206 16 1 -0.000084294 -0.000009593 -0.000021774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232053 RMS 0.000067073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123107 RMS 0.000029090 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.51D-06 DEPred=-4.24D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2224D-02 Trust test= 1.07D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01039 0.01432 0.01632 0.01851 0.01926 Eigenvalues --- 0.02015 0.02065 0.02177 0.02382 0.02453 Eigenvalues --- 0.02837 0.02839 0.04403 0.13624 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.21832 0.22408 0.24380 0.24997 Eigenvalues --- 0.25001 0.33002 0.34062 0.34558 0.34817 Eigenvalues --- 0.34879 0.34974 0.35082 0.35438 0.35951 Eigenvalues --- 0.35956 0.35965 0.36635 0.53108 0.54811 Eigenvalues --- 0.56251 0.56468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.76909879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09306 -0.08141 -0.01165 Iteration 1 RMS(Cart)= 0.00052007 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00000 0.00004 0.00004 2.54499 R2 2.75580 -0.00001 0.00000 0.00000 0.00000 2.75579 R3 2.05741 -0.00002 -0.00002 -0.00008 -0.00009 2.05732 R4 2.78453 -0.00003 0.00001 -0.00010 -0.00009 2.78444 R5 2.05971 0.00001 0.00000 0.00003 0.00003 2.05975 R6 2.81099 -0.00003 0.00003 -0.00009 -0.00006 2.81092 R7 2.53856 0.00012 0.00003 0.00024 0.00026 2.53882 R8 2.78448 -0.00003 0.00001 -0.00009 -0.00008 2.78440 R9 2.53870 0.00005 0.00001 0.00010 0.00011 2.53881 R10 2.54502 -0.00002 -0.00001 -0.00003 -0.00004 2.54499 R11 2.05981 -0.00001 -0.00003 -0.00006 -0.00008 2.05973 R12 2.05718 0.00003 0.00001 0.00009 0.00010 2.05728 R13 2.04077 0.00000 -0.00001 0.00000 -0.00002 2.04075 R14 2.04011 -0.00002 -0.00004 -0.00008 -0.00012 2.03999 R15 2.04019 -0.00004 -0.00005 -0.00016 -0.00021 2.03998 R16 2.04067 0.00002 -0.00004 0.00005 0.00001 2.04068 A1 2.10636 -0.00003 -0.00003 -0.00015 -0.00018 2.10618 A2 2.12935 0.00002 0.00002 0.00013 0.00015 2.12950 A3 2.04747 0.00001 0.00001 0.00002 0.00003 2.04750 A4 2.13148 0.00001 0.00002 0.00005 0.00006 2.13154 A5 2.12093 0.00000 -0.00001 0.00003 0.00002 2.12095 A6 2.03077 -0.00001 -0.00001 -0.00008 -0.00009 2.03068 A7 2.04395 0.00000 0.00001 0.00000 0.00002 2.04396 A8 2.09694 0.00000 -0.00001 0.00002 0.00001 2.09695 A9 2.14227 -0.00001 -0.00001 -0.00001 -0.00002 2.14225 A10 2.04402 0.00000 -0.00001 -0.00004 -0.00006 2.04396 A11 2.14220 0.00000 0.00000 0.00002 0.00002 2.14222 A12 2.09694 0.00000 0.00001 0.00003 0.00004 2.09698 A13 2.13157 0.00000 0.00000 -0.00001 -0.00002 2.13155 A14 2.03072 -0.00001 0.00001 -0.00003 -0.00002 2.03070 A15 2.12088 0.00000 0.00000 0.00004 0.00004 2.12092 A16 2.10607 0.00001 0.00004 0.00007 0.00011 2.10618 A17 2.04756 -0.00001 -0.00002 -0.00005 -0.00007 2.04749 A18 2.12955 0.00000 -0.00001 -0.00003 -0.00004 2.12951 A19 2.15943 -0.00006 -0.00008 -0.00048 -0.00057 2.15886 A20 2.15392 -0.00004 -0.00007 -0.00033 -0.00040 2.15351 A21 1.96984 0.00011 0.00016 0.00081 0.00097 1.97081 A22 2.15367 -0.00003 -0.00001 -0.00018 -0.00019 2.15349 A23 2.15922 -0.00005 -0.00009 -0.00035 -0.00044 2.15877 A24 1.97029 0.00007 0.00010 0.00053 0.00063 1.97092 D1 0.00394 0.00001 -0.00005 0.00052 0.00046 0.00440 D2 3.14073 -0.00002 0.00003 -0.00074 -0.00071 3.14002 D3 -3.13705 0.00002 -0.00005 0.00086 0.00081 -3.13624 D4 -0.00026 -0.00001 0.00003 -0.00039 -0.00036 -0.00062 D5 0.02529 0.00000 0.00005 0.00025 0.00030 0.02559 D6 -3.11678 0.00000 0.00002 -0.00005 -0.00003 -3.11680 D7 -3.11688 0.00000 0.00004 -0.00008 -0.00004 -3.11691 D8 0.02424 -0.00001 0.00002 -0.00038 -0.00036 0.02388 D9 -0.05930 -0.00002 0.00016 -0.00124 -0.00108 -0.06038 D10 3.07429 0.00000 -0.00011 0.00018 0.00007 3.07437 D11 3.08686 0.00000 0.00009 -0.00004 0.00004 3.08690 D12 -0.06273 0.00002 -0.00018 0.00138 0.00119 -0.06154 D13 0.08435 0.00002 -0.00025 0.00120 0.00094 0.08530 D14 -3.04898 0.00000 -0.00007 -0.00008 -0.00014 -3.04912 D15 -3.04901 0.00000 0.00002 -0.00026 -0.00024 -3.04925 D16 0.10084 -0.00002 0.00021 -0.00154 -0.00133 0.09951 D17 -3.12973 -0.00003 0.00003 -0.00159 -0.00156 -3.13129 D18 0.01023 -0.00005 -0.00033 -0.00216 -0.00250 0.00774 D19 0.00339 0.00000 -0.00025 -0.00009 -0.00034 0.00305 D20 -3.13983 -0.00002 -0.00062 -0.00066 -0.00128 -3.14111 D21 -0.06022 -0.00001 0.00027 -0.00052 -0.00025 -0.06047 D22 3.08607 0.00001 0.00010 0.00026 0.00036 3.08643 D23 3.07334 0.00001 0.00008 0.00072 0.00081 3.07414 D24 -0.06355 0.00002 -0.00008 0.00150 0.00141 -0.06214 D25 3.14157 0.00001 -0.00032 0.00073 0.00040 -3.14121 D26 0.00199 0.00002 0.00012 0.00081 0.00093 0.00293 D27 0.00848 -0.00001 -0.00013 -0.00058 -0.00071 0.00777 D28 -3.13110 0.00000 0.00032 -0.00050 -0.00018 -3.13128 D29 0.00489 0.00000 -0.00016 -0.00023 -0.00039 0.00450 D30 -3.13621 0.00000 -0.00013 0.00009 -0.00005 -3.13626 D31 3.14154 -0.00002 0.00002 -0.00105 -0.00103 3.14051 D32 0.00045 -0.00002 0.00004 -0.00073 -0.00069 -0.00024 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.656861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561455 -1.347475 -0.712434 2 6 0 -1.546035 -1.573007 0.143019 3 6 0 -0.847120 -0.476552 0.836126 4 6 0 -1.256562 0.911851 0.493662 5 6 0 -2.398526 1.068040 -0.424247 6 6 0 -3.010155 0.011458 -0.992820 7 1 0 0.650279 0.006953 2.286965 8 1 0 -3.079759 -2.159374 -1.219794 9 1 0 -1.200477 -2.582914 0.363727 10 6 0 0.108833 -0.750280 1.739553 11 1 0 -2.721808 2.089443 -0.624851 12 1 0 -3.850680 0.129311 -1.674596 13 1 0 -0.915253 3.007308 0.736472 14 6 0 -0.626840 1.995399 0.977714 15 1 0 0.220397 1.947343 1.645564 16 1 0 0.414399 -1.753468 1.995681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468904 1.473463 0.000000 4 C 2.874364 2.526116 1.487476 0.000000 5 C 2.438095 2.832606 2.526096 1.473443 0.000000 6 C 1.458303 2.438094 2.874355 2.468892 1.346748 7 H 4.598489 3.452039 2.140307 2.769624 4.215660 8 H 1.088685 2.133869 3.470357 3.961364 3.393107 9 H 2.129951 1.089970 2.187415 3.497629 3.922459 10 C 3.674141 2.442209 1.343486 2.485805 3.778249 11 H 3.441772 3.922449 3.497604 2.187405 1.089962 12 H 2.183748 3.393081 3.961334 3.470326 2.133855 13 H 4.875802 4.661476 3.485951 2.136911 2.703355 14 C 4.215939 3.778248 2.485782 1.343478 2.442205 15 H 4.914741 4.215541 2.769485 2.140217 3.451963 16 H 4.044060 2.703373 2.136941 3.485986 4.661492 6 7 8 9 10 6 C 0.000000 7 H 4.914853 0.000000 8 H 2.183775 5.559093 0.000000 9 H 3.441790 3.719079 2.493717 0.000000 10 C 4.215945 1.079920 4.572789 2.639268 0.000000 11 H 2.129922 4.917967 4.305176 5.012250 4.654778 12 H 1.088664 5.997296 2.457487 4.305171 5.301682 13 H 4.044031 3.722506 5.933521 5.609890 4.021740 14 C 3.674129 2.701682 5.301698 4.654781 2.942850 15 H 4.598390 2.088374 5.997202 4.917847 2.701565 16 H 4.875825 1.799880 4.765835 2.441122 1.079518 11 12 13 14 15 11 H 0.000000 12 H 2.493679 0.000000 13 H 2.441171 4.765800 0.000000 14 C 2.639309 4.572765 1.079509 0.000000 15 H 3.719079 5.558990 1.799910 1.079881 0.000000 16 H 5.609897 5.933523 5.100840 4.021746 3.722395 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 -1.848069 -0.728443 -0.032654 2 6 0 -0.689851 -1.415481 -0.048513 3 6 0 0.620517 -0.743709 0.003915 4 6 0 0.620492 0.743747 -0.003846 5 6 0 -0.689885 1.415461 0.048555 6 6 0 -1.848083 0.728400 0.032566 7 1 0 2.737660 -1.038006 0.113509 8 1 0 -2.815302 -1.226987 -0.066535 9 1 0 -0.673757 -2.504315 -0.095587 10 6 0 1.749163 -1.470016 0.063846 11 1 0 -0.673849 2.504269 0.096088 12 1 0 -2.815317 1.226900 0.066442 13 1 0 1.761260 2.549485 -0.069795 14 6 0 1.749118 1.470060 -0.063903 15 1 0 2.737546 1.037987 -0.113559 16 1 0 1.761349 -2.549449 0.069645 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158772 2.3559157 1.3615504 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 186.6716135722 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\mea15\Year 3\Transition state labs\Exercise 3\reactdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872914697188E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 -0.000015608 -0.000009215 0.000011974 2 6 -0.000014059 0.000010511 0.000031301 3 6 0.000012745 0.000010697 -0.000027820 4 6 -0.000009559 -0.000030290 0.000014718 5 6 0.000006044 0.000000635 0.000001804 6 6 0.000012524 -0.000005680 -0.000022047 7 1 -0.000007850 0.000019062 -0.000012828 8 1 0.000009609 0.000004553 -0.000006930 9 1 0.000007189 -0.000004738 -0.000008378 10 6 0.000013938 -0.000017297 0.000030416 11 1 0.000000551 0.000010243 -0.000005701 12 1 -0.000011570 0.000000758 0.000004889 13 1 -0.000015064 -0.000002115 -0.000004923 14 6 0.000004800 0.000033630 -0.000006944 15 1 0.000016323 -0.000014632 0.000017593 16 1 -0.000010012 -0.000006122 -0.000017124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033630 RMS 0.000014463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029751 RMS 0.000007784 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 1 2 3 4 DE= -3.75D-07 DEPred=-3.66D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.09D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00987 0.01413 0.01611 0.01842 0.01997 Eigenvalues --- 0.02054 0.02063 0.02301 0.02460 0.02545 Eigenvalues --- 0.02837 0.02851 0.04329 0.11981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.21892 0.22404 0.24395 0.25000 Eigenvalues --- 0.25013 0.33008 0.34061 0.34699 0.34820 Eigenvalues --- 0.34848 0.34967 0.35102 0.35610 0.35952 Eigenvalues --- 0.35962 0.36006 0.36649 0.53141 0.54826 Eigenvalues --- 0.55958 0.56702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.44625430D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99406 0.06485 -0.03436 -0.02456 Iteration 1 RMS(Cart)= 0.00034555 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00002 0.00001 2.54500 R2 2.75579 0.00000 0.00000 0.00000 0.00001 2.75580 R3 2.05732 0.00000 -0.00002 -0.00001 -0.00003 2.05729 R4 2.78444 -0.00001 0.00001 -0.00004 -0.00003 2.78441 R5 2.05975 0.00000 0.00000 0.00002 0.00002 2.05976 R6 2.81092 -0.00001 0.00003 -0.00006 -0.00003 2.81089 R7 2.53882 0.00000 0.00000 0.00003 0.00003 2.53885 R8 2.78440 0.00001 0.00002 -0.00001 0.00001 2.78441 R9 2.53881 0.00002 0.00000 0.00004 0.00004 2.53885 R10 2.54499 0.00001 0.00000 0.00002 0.00001 2.54500 R11 2.05973 0.00001 -0.00003 0.00004 0.00002 2.05975 R12 2.05728 0.00001 0.00001 0.00002 0.00003 2.05731 R13 2.04075 0.00000 -0.00002 0.00002 0.00000 2.04076 R14 2.03999 0.00000 -0.00004 0.00002 -0.00002 2.03997 R15 2.03998 0.00000 -0.00005 0.00003 -0.00002 2.03995 R16 2.04068 0.00002 -0.00005 0.00010 0.00006 2.04074 A1 2.10618 0.00000 -0.00003 0.00000 -0.00003 2.10615 A2 2.12950 0.00000 0.00002 0.00001 0.00002 2.12953 A3 2.04750 0.00000 0.00001 -0.00001 0.00000 2.04751 A4 2.13154 0.00000 0.00001 0.00001 0.00003 2.13157 A5 2.12095 0.00000 -0.00001 -0.00001 -0.00002 2.12093 A6 2.03068 0.00000 -0.00001 0.00000 -0.00001 2.03067 A7 2.04396 0.00000 0.00002 0.00001 0.00002 2.04399 A8 2.09695 0.00000 -0.00001 -0.00001 -0.00002 2.09693 A9 2.14225 0.00000 -0.00001 0.00000 0.00000 2.14224 A10 2.04396 0.00000 -0.00002 0.00003 0.00001 2.04397 A11 2.14222 0.00000 0.00000 0.00002 0.00001 2.14224 A12 2.09698 -0.00001 0.00002 -0.00004 -0.00002 2.09696 A13 2.13155 0.00000 -0.00001 0.00001 0.00000 2.13155 A14 2.03070 0.00000 0.00001 -0.00002 -0.00001 2.03070 A15 2.12092 0.00000 -0.00001 0.00001 0.00000 2.12092 A16 2.10618 0.00000 0.00004 -0.00003 0.00001 2.10619 A17 2.04749 0.00000 -0.00002 0.00002 0.00000 2.04749 A18 2.12951 0.00000 -0.00001 0.00001 -0.00001 2.12951 A19 2.15886 -0.00002 -0.00008 -0.00011 -0.00019 2.15867 A20 2.15351 -0.00001 -0.00007 -0.00006 -0.00013 2.15339 A21 1.97081 0.00003 0.00015 0.00017 0.00032 1.97112 A22 2.15349 -0.00001 0.00000 -0.00009 -0.00009 2.15340 A23 2.15877 -0.00001 -0.00009 -0.00003 -0.00012 2.15866 A24 1.97092 0.00002 0.00009 0.00012 0.00020 1.97113 D1 0.00440 0.00000 -0.00009 0.00010 0.00000 0.00440 D2 3.14002 0.00001 0.00013 0.00032 0.00045 3.14047 D3 -3.13624 -0.00001 -0.00014 -0.00028 -0.00043 -3.13666 D4 -0.00062 0.00000 0.00008 -0.00006 0.00003 -0.00059 D5 0.02559 -0.00001 0.00007 -0.00030 -0.00024 0.02535 D6 -3.11680 0.00000 0.00003 0.00001 0.00004 -3.11677 D7 -3.11691 0.00000 0.00011 0.00006 0.00017 -3.11675 D8 0.02388 0.00001 0.00007 0.00037 0.00044 0.02432 D9 -0.06038 0.00001 0.00014 0.00028 0.00042 -0.05995 D10 3.07437 0.00000 -0.00006 0.00035 0.00029 3.07466 D11 3.08690 0.00000 -0.00007 0.00006 -0.00001 3.08689 D12 -0.06154 -0.00001 -0.00027 0.00013 -0.00014 -0.06168 D13 0.08530 -0.00001 -0.00016 -0.00045 -0.00061 0.08469 D14 -3.04912 -0.00001 -0.00012 -0.00045 -0.00057 -3.04969 D15 -3.04925 -0.00001 0.00004 -0.00052 -0.00047 -3.04973 D16 0.09951 0.00000 0.00008 -0.00052 -0.00044 0.09908 D17 -3.13129 0.00000 -0.00026 0.00007 -0.00019 -3.13148 D18 0.00774 0.00001 -0.00005 0.00000 -0.00006 0.00768 D19 0.00305 -0.00001 -0.00048 0.00014 -0.00033 0.00272 D20 -3.14111 0.00000 -0.00027 0.00007 -0.00019 -3.14130 D21 -0.06047 0.00000 0.00014 0.00026 0.00041 -0.06006 D22 3.08643 0.00000 0.00002 0.00039 0.00041 3.08684 D23 3.07414 0.00000 0.00010 0.00027 0.00037 3.07451 D24 -0.06214 0.00000 -0.00002 0.00039 0.00038 -0.06176 D25 -3.14121 0.00000 0.00004 0.00005 0.00009 -3.14112 D26 0.00293 0.00000 -0.00008 0.00003 -0.00005 0.00288 D27 0.00777 0.00001 0.00008 0.00005 0.00013 0.00790 D28 -3.13128 0.00000 -0.00004 0.00003 -0.00001 -3.13129 D29 0.00450 0.00000 -0.00009 0.00011 0.00002 0.00452 D30 -3.13626 0.00000 -0.00005 -0.00022 -0.00027 -3.13652 D31 3.14051 0.00000 0.00004 -0.00002 0.00001 3.14053 D32 -0.00024 0.00000 0.00008 -0.00035 -0.00027 -0.00052 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-3.481490D-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) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.09 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6751 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0115 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1282 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5216 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1104 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1466 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7418 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1102 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7404 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1481 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1288 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.3507 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.5198 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6755 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.3124 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.0121 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6937 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.3872 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9189 -DE/DX = 0.0 ! ! A22 A(4,14,13) 123.3857 -DE/DX = 0.0 ! ! A23 A(4,14,15) 123.6886 -DE/DX = 0.0 ! ! A24 A(13,14,15) 112.9255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2522 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9098 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6932 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0357 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4661 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.5797 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.586 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 1.3682 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -3.4593 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 176.1482 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 176.8664 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.5261 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.8871 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.7018 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.7093 -DE/DX = 0.0 ! ! D16 D(10,3,4,14) 5.7017 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -179.4097 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 0.4432 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.1749 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -179.9722 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -3.4647 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 176.8395 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 176.1354 -DE/DX = 0.0 ! ! D24 D(14,4,5,11) -3.5603 -DE/DX = 0.0 ! ! D25 D(3,4,14,13) -179.978 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 0.1677 -DE/DX = 0.0 ! ! D27 D(5,4,14,13) 0.4451 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) -179.4091 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.2578 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.6942 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.938 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561455 -1.347475 -0.712434 2 6 0 -1.546035 -1.573007 0.143019 3 6 0 -0.847120 -0.476552 0.836126 4 6 0 -1.256562 0.911851 0.493662 5 6 0 -2.398526 1.068040 -0.424247 6 6 0 -3.010155 0.011458 -0.992820 7 1 0 0.650279 0.006953 2.286965 8 1 0 -3.079759 -2.159374 -1.219794 9 1 0 -1.200477 -2.582914 0.363727 10 6 0 0.108833 -0.750280 1.739553 11 1 0 -2.721808 2.089443 -0.624851 12 1 0 -3.850680 0.129311 -1.674596 13 1 0 -0.915253 3.007308 0.736472 14 6 0 -0.626840 1.995399 0.977714 15 1 0 0.220397 1.947343 1.645564 16 1 0 0.414399 -1.753468 1.995681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468904 1.473463 0.000000 4 C 2.874364 2.526116 1.487476 0.000000 5 C 2.438095 2.832606 2.526096 1.473443 0.000000 6 C 1.458303 2.438094 2.874355 2.468892 1.346748 7 H 4.598489 3.452039 2.140307 2.769624 4.215660 8 H 1.088685 2.133869 3.470357 3.961364 3.393107 9 H 2.129951 1.089970 2.187415 3.497629 3.922459 10 C 3.674141 2.442209 1.343486 2.485805 3.778249 11 H 3.441772 3.922449 3.497604 2.187405 1.089962 12 H 2.183748 3.393081 3.961334 3.470326 2.133855 13 H 4.875802 4.661476 3.485951 2.136911 2.703355 14 C 4.215939 3.778248 2.485782 1.343478 2.442205 15 H 4.914741 4.215541 2.769485 2.140217 3.451963 16 H 4.044060 2.703373 2.136941 3.485986 4.661492 6 7 8 9 10 6 C 0.000000 7 H 4.914853 0.000000 8 H 2.183775 5.559093 0.000000 9 H 3.441790 3.719079 2.493717 0.000000 10 C 4.215945 1.079920 4.572789 2.639268 0.000000 11 H 2.129922 4.917967 4.305176 5.012250 4.654778 12 H 1.088664 5.997296 2.457487 4.305171 5.301682 13 H 4.044031 3.722506 5.933521 5.609890 4.021740 14 C 3.674129 2.701682 5.301698 4.654781 2.942850 15 H 4.598390 2.088374 5.997202 4.917847 2.701565 16 H 4.875825 1.799880 4.765835 2.441122 1.079518 11 12 13 14 15 11 H 0.000000 12 H 2.493679 0.000000 13 H 2.441171 4.765800 0.000000 14 C 2.639309 4.572765 1.079509 0.000000 15 H 3.719079 5.558990 1.799910 1.079881 0.000000 16 H 5.609897 5.933523 5.100840 4.021746 3.722395 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 -1.848069 -0.728443 -0.032654 2 6 0 -0.689851 -1.415481 -0.048513 3 6 0 0.620517 -0.743709 0.003915 4 6 0 0.620492 0.743747 -0.003846 5 6 0 -0.689885 1.415461 0.048555 6 6 0 -1.848083 0.728400 0.032566 7 1 0 2.737660 -1.038006 0.113509 8 1 0 -2.815302 -1.226987 -0.066535 9 1 0 -0.673757 -2.504315 -0.095587 10 6 0 1.749163 -1.470016 0.063846 11 1 0 -0.673849 2.504269 0.096088 12 1 0 -2.815317 1.226900 0.066442 13 1 0 1.761260 2.549485 -0.069795 14 6 0 1.749118 1.470060 -0.063903 15 1 0 2.737546 1.037987 -0.113559 16 1 0 1.761349 -2.549449 0.069645 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158772 2.3559157 1.3615504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89967 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71673 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849221 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853867 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843589 0.000000 0.000000 0.000000 14 C 0.000000 4.366114 0.000000 0.000000 15 H 0.000000 0.000000 0.841730 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062105 5 C -0.169425 6 C -0.138156 7 H 0.158273 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 H 0.150779 12 H 0.146133 13 H 0.156411 14 C -0.366114 15 H 0.158270 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062105 5 C -0.018646 6 C 0.007977 10 C -0.051443 14 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866716135722D+02 E-N=-3.231402951217D+02 KE=-2.480832365239D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8|MEA15|03-Nov-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.5614545671,-1.3474752621,-0.7124337383|C,-1.5460353 536,-1.5730065355,0.1430191807|C,-0.8471198911,-0.476551572,0.83612556 52|C,-1.2565619858,0.9118509815,0.4936620887|C,-2.3985261044,1.0680396 804,-0.424247282|C,-3.0101552593,0.0114575108,-0.9928196873|H,0.650278 6674,0.0069534575,2.2869647454|H,-3.0797590169,-2.1593743817,-1.219793 9147|H,-1.2004767459,-2.5829136127,0.3637270819|C,0.1088327444,-0.7502 800929,1.7395528242|H,-2.7218081994,2.0894431039,-0.6248507868|H,-3.85 06802078,0.1293107393,-1.6745958684|H,-0.915253463,3.0073081636,0.7364 717673|C,-0.6268395169,1.995399254,0.9777138556|H,0.220396667,1.947343 4561,1.6455639878|H,0.4143992322,-1.7534678902,1.9956811807||Version=E M64W-G09RevD.01|State=1-A|HF=0.0872915|RMSD=8.250e-009|RMSF=1.446e-005 |Dipole=-0.0685823,-0.0350309,-0.0598569|PG=C01 [X(C8H8)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:12:01 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\mea15\Year 3\Transition state labs\Exercise 3\reactdiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5614545671,-1.3474752621,-0.7124337383 C,0,-1.5460353536,-1.5730065355,0.1430191807 C,0,-0.8471198911,-0.476551572,0.8361255652 C,0,-1.2565619858,0.9118509815,0.4936620887 C,0,-2.3985261044,1.0680396804,-0.424247282 C,0,-3.0101552593,0.0114575108,-0.9928196873 H,0,0.6502786674,0.0069534575,2.2869647454 H,0,-3.0797590169,-2.1593743817,-1.2197939147 H,0,-1.2004767459,-2.5829136127,0.3637270819 C,0,0.1088327444,-0.7502800929,1.7395528242 H,0,-2.7218081994,2.0894431039,-0.6248507868 H,0,-3.8506802078,0.1293107393,-1.6745958684 H,0,-0.915253463,3.0073081636,0.7364717673 C,0,-0.6268395169,1.995399254,0.9777138556 H,0,0.220396667,1.9473434561,1.6455639878 H,0,0.4143992322,-1.7534678902,1.9956811807 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) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6751 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0115 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1282 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5216 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3494 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1104 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1466 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7418 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1102 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.7404 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1481 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1288 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.3507 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.5198 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.3124 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 122.0121 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6937 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.3872 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9189 calculate D2E/DX2 analytically ! ! A22 A(4,14,13) 123.3857 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 123.6886 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 112.9255 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2522 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9098 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6932 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0357 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4661 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -178.5797 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.586 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 1.3682 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.4593 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.1482 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 176.8664 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.5261 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.8871 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.7018 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.7093 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,14) 5.7017 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -179.4097 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 0.4432 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.1749 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -179.9722 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -3.4647 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 176.8395 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 176.1354 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,11) -3.5603 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,13) -179.978 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 0.1677 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,13) 0.4451 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) -179.4091 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.2578 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.6942 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.938 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.014 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 -2.561455 -1.347475 -0.712434 2 6 0 -1.546035 -1.573007 0.143019 3 6 0 -0.847120 -0.476552 0.836126 4 6 0 -1.256562 0.911851 0.493662 5 6 0 -2.398526 1.068040 -0.424247 6 6 0 -3.010155 0.011458 -0.992820 7 1 0 0.650279 0.006953 2.286965 8 1 0 -3.079759 -2.159374 -1.219794 9 1 0 -1.200477 -2.582914 0.363727 10 6 0 0.108833 -0.750280 1.739553 11 1 0 -2.721808 2.089443 -0.624851 12 1 0 -3.850680 0.129311 -1.674596 13 1 0 -0.915253 3.007308 0.736472 14 6 0 -0.626840 1.995399 0.977714 15 1 0 0.220397 1.947343 1.645564 16 1 0 0.414399 -1.753468 1.995681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468904 1.473463 0.000000 4 C 2.874364 2.526116 1.487476 0.000000 5 C 2.438095 2.832606 2.526096 1.473443 0.000000 6 C 1.458303 2.438094 2.874355 2.468892 1.346748 7 H 4.598489 3.452039 2.140307 2.769624 4.215660 8 H 1.088685 2.133869 3.470357 3.961364 3.393107 9 H 2.129951 1.089970 2.187415 3.497629 3.922459 10 C 3.674141 2.442209 1.343486 2.485805 3.778249 11 H 3.441772 3.922449 3.497604 2.187405 1.089962 12 H 2.183748 3.393081 3.961334 3.470326 2.133855 13 H 4.875802 4.661476 3.485951 2.136911 2.703355 14 C 4.215939 3.778248 2.485782 1.343478 2.442205 15 H 4.914741 4.215541 2.769485 2.140217 3.451963 16 H 4.044060 2.703373 2.136941 3.485986 4.661492 6 7 8 9 10 6 C 0.000000 7 H 4.914853 0.000000 8 H 2.183775 5.559093 0.000000 9 H 3.441790 3.719079 2.493717 0.000000 10 C 4.215945 1.079920 4.572789 2.639268 0.000000 11 H 2.129922 4.917967 4.305176 5.012250 4.654778 12 H 1.088664 5.997296 2.457487 4.305171 5.301682 13 H 4.044031 3.722506 5.933521 5.609890 4.021740 14 C 3.674129 2.701682 5.301698 4.654781 2.942850 15 H 4.598390 2.088374 5.997202 4.917847 2.701565 16 H 4.875825 1.799880 4.765835 2.441122 1.079518 11 12 13 14 15 11 H 0.000000 12 H 2.493679 0.000000 13 H 2.441171 4.765800 0.000000 14 C 2.639309 4.572765 1.079509 0.000000 15 H 3.719079 5.558990 1.799910 1.079881 0.000000 16 H 5.609897 5.933523 5.100840 4.021746 3.722395 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 -1.848069 -0.728443 -0.032654 2 6 0 -0.689851 -1.415481 -0.048513 3 6 0 0.620517 -0.743709 0.003915 4 6 0 0.620492 0.743747 -0.003846 5 6 0 -0.689885 1.415461 0.048555 6 6 0 -1.848083 0.728400 0.032566 7 1 0 2.737660 -1.038006 0.113509 8 1 0 -2.815302 -1.226987 -0.066535 9 1 0 -0.673757 -2.504315 -0.095587 10 6 0 1.749163 -1.470016 0.063846 11 1 0 -0.673849 2.504269 0.096088 12 1 0 -2.815317 1.226900 0.066442 13 1 0 1.761260 2.549485 -0.069795 14 6 0 1.749118 1.470060 -0.063903 15 1 0 2.737546 1.037987 -0.113559 16 1 0 1.761349 -2.549449 0.069645 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158772 2.3559157 1.3615504 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 186.6716135722 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\mea15\Year 3\Transition state labs\Exercise 3\reactdiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872914697187E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.97D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89967 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71673 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849221 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853867 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843589 0.000000 0.000000 0.000000 14 C 0.000000 4.366114 0.000000 0.000000 15 H 0.000000 0.000000 0.841730 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062105 5 C -0.169425 6 C -0.138156 7 H 0.158273 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 H 0.150779 12 H 0.146133 13 H 0.156411 14 C -0.366114 15 H 0.158270 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018641 3 C 0.062111 4 C 0.062105 5 C -0.018646 6 C 0.007977 10 C -0.051443 14 C -0.051434 APT charges: 1 1 C -0.153331 2 C -0.193563 3 C 0.072299 4 C 0.072296 5 C -0.193576 6 C -0.153310 7 H 0.165771 8 H 0.178324 9 H 0.172968 10 C -0.463561 11 H 0.172968 12 H 0.178322 13 H 0.221068 14 C -0.463549 15 H 0.165760 16 H 0.221064 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024993 2 C -0.020595 3 C 0.072299 4 C 0.072296 5 C -0.020608 6 C 0.025012 10 C -0.076725 14 C -0.076721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866716135722D+02 E-N=-3.231402951212D+02 KE=-2.480832365265D+01 Exact polarizability: 107.225 0.000 101.713 -0.001 -1.225 13.263 Approx polarizability: 84.661 0.000 65.347 0.000 -0.380 8.574 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 --- -1.9352 -1.3524 -0.7623 0.0144 0.1176 0.2230 Low frequencies --- 14.7216 194.2775 336.6045 Diagonal vibrational polarizability: 2.8305803 2.6685657 10.7894187 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 -- 14.7127 194.2775 336.6045 Red. masses -- 3.1295 3.1777 2.5198 Frc consts -- 0.0004 0.0707 0.1682 IR Inten -- 0.0010 0.8190 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.12 0.00 0.01 -0.16 -0.02 0.00 -0.01 2 6 -0.01 -0.01 0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 5 6 -0.01 0.01 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 -0.01 0.00 -0.12 0.00 0.01 -0.16 -0.02 0.00 0.01 7 1 0.02 -0.01 -0.40 0.02 0.00 -0.28 -0.01 0.49 -0.01 8 1 -0.01 -0.01 0.24 0.01 0.02 -0.34 -0.03 0.01 -0.03 9 1 -0.01 -0.01 0.35 -0.01 -0.01 0.40 -0.02 -0.03 -0.01 10 6 0.01 0.00 -0.23 0.02 0.00 -0.13 0.09 0.23 0.00 11 1 -0.01 0.01 -0.35 0.01 -0.01 0.40 -0.02 0.03 0.01 12 1 -0.01 0.01 -0.24 -0.01 0.02 -0.34 -0.03 -0.01 0.03 13 1 0.01 0.00 0.25 -0.03 0.00 -0.22 0.36 -0.24 0.00 14 6 0.01 0.00 0.23 -0.02 0.00 -0.13 0.09 -0.23 0.00 15 1 0.02 0.01 0.40 -0.02 0.00 -0.28 -0.01 -0.49 0.01 16 1 0.01 0.00 -0.25 0.03 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.4447 408.0939 420.2733 Red. masses -- 2.0946 2.2996 2.9412 Frc consts -- 0.1843 0.2256 0.3061 IR Inten -- 0.0031 8.5918 2.5480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 0.04 0.03 -0.11 0.06 0.02 0.03 3 6 0.00 0.00 -0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 4 6 0.00 0.00 0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 5 6 0.00 0.00 0.09 -0.04 0.03 -0.11 -0.06 0.02 0.03 6 6 0.00 0.01 -0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 -0.02 0.02 0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.04 8 1 0.00 -0.03 0.58 0.04 -0.04 -0.02 0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 0.06 0.04 -0.43 0.21 0.01 0.13 10 6 0.00 0.01 0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 11 1 0.00 0.00 0.10 -0.06 0.04 -0.43 -0.21 0.01 0.13 12 1 0.00 0.03 -0.58 -0.04 -0.04 -0.02 -0.03 -0.18 0.00 13 1 0.02 -0.01 0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 14 6 0.00 -0.01 -0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 15 1 -0.02 -0.02 -0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.04 16 1 0.02 0.01 -0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 7 8 9 A A A Frequencies -- 475.9689 553.4004 576.3443 Red. masses -- 4.5620 6.5677 1.0735 Frc consts -- 0.6089 1.1851 0.2101 IR Inten -- 0.7154 0.8425 12.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 -0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 0.11 0.02 -0.05 0.35 -0.01 0.00 0.00 0.02 3 6 0.19 -0.01 -0.06 0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 -0.01 -0.06 0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 0.11 0.02 -0.05 -0.35 0.01 0.00 0.00 0.02 6 6 -0.17 0.11 0.00 -0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.20 -0.39 -0.03 0.17 -0.02 -0.08 -0.03 0.00 0.48 8 1 0.23 -0.04 0.01 -0.15 -0.20 0.03 0.00 0.00 0.11 9 1 0.08 0.10 0.11 -0.03 0.33 -0.07 -0.01 -0.01 0.25 10 6 0.11 -0.17 0.02 0.16 -0.02 0.01 0.00 0.00 0.01 11 1 -0.08 0.10 0.11 -0.03 -0.33 0.07 0.01 -0.01 0.25 12 1 -0.23 -0.04 0.01 -0.15 0.20 -0.03 0.00 0.00 0.11 13 1 0.13 -0.18 0.14 0.15 0.02 -0.10 -0.02 0.00 -0.43 14 6 -0.11 -0.17 0.02 0.16 0.02 -0.01 0.00 0.00 0.01 15 1 -0.20 -0.39 -0.03 0.17 0.02 0.09 0.03 0.00 0.48 16 1 -0.13 -0.18 0.14 0.15 -0.02 0.10 0.02 0.00 -0.43 10 11 12 A A A Frequencies -- 595.2775 707.5521 805.0065 Red. masses -- 1.1262 2.6690 1.2929 Frc consts -- 0.2351 0.7872 0.4936 IR Inten -- 0.0465 0.0526 71.1473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.00 0.00 0.07 0.03 0.01 0.05 2 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 0.01 0.00 -0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 4 6 0.01 0.00 0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 5 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 -0.01 0.00 0.04 0.00 0.00 -0.07 -0.03 0.01 0.05 7 1 -0.02 0.00 0.48 0.00 -0.01 0.08 -0.02 0.01 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.03 0.03 -0.59 9 1 -0.01 0.00 0.20 0.02 0.02 -0.48 0.00 0.00 -0.32 10 6 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 11 1 -0.01 0.00 -0.20 0.02 -0.02 0.48 0.00 0.00 -0.32 12 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.03 0.03 -0.59 13 1 0.03 0.00 0.45 0.01 0.00 0.43 0.01 0.01 -0.06 14 6 0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.01 0.00 15 1 -0.02 0.00 -0.48 0.00 0.01 -0.08 0.02 0.01 0.16 16 1 0.03 0.00 -0.45 0.01 0.00 -0.43 -0.01 0.01 -0.06 13 14 15 A A A Frequencies -- 818.0625 836.8727 895.6901 Red. masses -- 5.3941 3.4442 1.5251 Frc consts -- 2.1269 1.4212 0.7209 IR Inten -- 3.7683 0.7329 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.16 -0.01 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.21 -0.03 0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.03 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.03 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.21 -0.03 0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 0.16 -0.01 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.20 0.21 -0.09 -0.03 -0.11 -0.01 0.00 0.01 -0.10 8 1 0.31 0.04 0.21 0.14 -0.11 0.01 -0.01 -0.02 0.39 9 1 -0.09 -0.20 0.11 0.26 0.15 0.04 -0.01 -0.02 0.56 10 6 -0.14 0.05 -0.01 -0.12 0.15 -0.01 0.00 0.00 0.00 11 1 0.09 -0.20 0.11 0.26 -0.15 -0.04 -0.01 0.02 -0.56 12 1 -0.31 0.04 0.21 0.14 0.11 -0.01 -0.01 0.02 -0.39 13 1 0.01 0.06 0.01 -0.49 -0.13 0.02 0.02 0.00 0.06 14 6 0.14 0.05 -0.01 -0.12 -0.15 0.01 0.00 0.00 0.00 15 1 0.20 0.21 -0.09 -0.03 0.11 0.01 0.00 -0.01 0.10 16 1 -0.01 0.06 0.01 -0.49 0.13 -0.02 0.02 0.00 -0.06 16 17 18 A A A Frequencies -- 951.9425 953.9186 958.8936 Red. masses -- 1.5674 1.5641 1.4506 Frc consts -- 0.8368 0.8386 0.7859 IR Inten -- 6.0308 2.7011 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 2 6 0.05 0.08 0.01 -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 -0.01 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.08 7 1 -0.27 0.44 -0.02 0.25 -0.42 0.02 0.02 -0.03 -0.10 8 1 0.08 -0.05 -0.01 -0.08 0.16 0.04 0.00 0.03 -0.42 9 1 0.05 0.07 0.00 -0.11 -0.08 -0.05 -0.02 -0.03 0.54 10 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.01 0.01 0.01 11 1 0.06 -0.07 0.00 0.11 -0.08 -0.05 0.02 -0.03 0.54 12 1 0.08 0.05 0.02 0.08 0.16 0.05 0.00 0.03 -0.42 13 1 0.43 0.04 -0.01 0.42 0.04 -0.02 0.03 0.00 -0.03 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 -0.01 0.01 0.01 15 1 -0.27 -0.45 0.02 -0.25 -0.41 0.02 -0.02 -0.03 -0.10 16 1 0.43 -0.04 0.01 -0.43 0.04 -0.02 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.7246 1029.1304 1036.7509 Red. masses -- 1.6674 1.3926 1.3613 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.2671 187.3908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -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 -0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 0.01 0.07 0.03 -0.01 -0.49 -0.03 0.00 0.49 8 1 -0.01 -0.02 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.01 0.02 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 6 0.00 0.00 -0.01 -0.01 0.00 0.12 0.01 0.00 -0.12 11 1 0.01 -0.02 0.37 0.00 0.00 0.06 0.00 0.00 0.07 12 1 -0.01 0.02 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 13 1 0.00 0.00 -0.05 0.02 0.00 0.49 0.02 0.00 0.49 14 6 0.00 0.00 0.01 -0.01 0.00 -0.12 -0.01 0.00 -0.12 15 1 -0.01 -0.01 -0.07 0.03 0.01 0.49 0.03 0.00 0.48 16 1 0.00 0.00 0.05 0.02 0.00 -0.48 -0.02 0.00 0.49 22 23 24 A A A Frequencies -- 1098.8522 1163.4516 1194.3760 Red. masses -- 1.8782 1.4189 1.0637 Frc consts -- 1.3362 1.1316 0.8940 IR Inten -- 3.3489 16.1224 3.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 0.09 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 -0.04 0.01 -0.04 0.08 -0.01 -0.02 0.04 0.00 8 1 -0.03 0.34 0.01 -0.26 0.50 0.02 -0.29 0.56 0.02 9 1 -0.58 0.06 -0.01 0.31 -0.05 0.00 0.30 0.01 0.01 10 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 1 -0.58 -0.06 0.01 -0.31 -0.05 0.00 0.30 -0.01 -0.01 12 1 -0.03 -0.34 -0.01 0.26 0.50 0.02 -0.29 -0.56 -0.02 13 1 -0.07 -0.01 0.00 -0.23 -0.03 0.01 0.04 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 15 1 0.03 0.04 -0.01 0.04 0.08 -0.01 -0.02 -0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.01 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.5835 1314.8315 1330.3862 Red. masses -- 1.3568 1.2501 1.1737 Frc consts -- 1.2844 1.2733 1.2239 IR Inten -- 0.0150 7.4063 33.0308 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 -0.04 0.08 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 8 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 9 1 -0.67 -0.04 -0.02 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 1 0.67 -0.04 -0.02 -0.16 -0.02 0.00 0.21 -0.02 0.00 12 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 0.06 0.04 0.00 13 1 -0.14 -0.02 0.01 -0.43 0.01 0.02 0.44 -0.02 -0.02 14 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 15 1 0.04 0.08 0.00 -0.14 -0.34 0.01 0.18 0.46 -0.01 16 1 0.14 -0.02 0.01 0.43 0.01 0.02 0.44 0.02 0.02 28 29 30 A A A Frequencies -- 1354.4711 1377.8983 1414.6654 Red. masses -- 1.5156 1.7692 6.0116 Frc consts -- 1.6382 1.9790 7.0884 IR Inten -- 2.1037 4.1309 23.2477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 0.12 0.01 0.00 0.21 0.01 2 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 -0.01 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.01 4 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 -0.01 5 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.01 6 6 0.03 0.05 0.00 0.02 -0.12 -0.01 0.00 -0.21 -0.01 7 1 -0.15 0.41 -0.01 -0.04 0.19 0.00 -0.06 0.12 0.00 8 1 0.15 -0.32 -0.01 0.12 -0.12 0.00 0.24 -0.36 -0.02 9 1 0.20 -0.03 0.00 0.53 0.03 0.01 0.08 -0.06 0.00 10 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 1 -0.20 -0.03 0.00 0.53 -0.03 -0.01 0.08 0.06 0.00 12 1 -0.15 -0.32 -0.01 0.12 0.12 0.00 0.24 0.36 0.02 13 1 0.34 -0.04 -0.02 -0.34 0.04 0.02 0.23 -0.02 -0.01 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 15 1 0.15 0.41 -0.01 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 -0.34 -0.04 -0.02 -0.34 -0.04 -0.02 0.23 0.02 0.01 31 32 33 A A A Frequencies -- 1715.8449 1748.8435 1749.1690 Red. masses -- 10.1033 9.4617 9.7364 Frc consts -- 17.5255 17.0498 17.5514 IR Inten -- 0.3214 0.9234 1.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.01 -0.26 0.15 0.00 -0.09 0.10 0.00 2 6 0.40 -0.18 0.00 0.23 -0.11 0.00 0.06 -0.06 0.00 3 6 -0.14 0.07 -0.01 0.33 -0.20 0.02 0.35 -0.30 0.02 4 6 -0.14 -0.07 0.01 -0.29 -0.17 0.01 0.38 0.31 -0.02 5 6 0.40 0.18 0.00 -0.22 -0.11 0.00 0.08 0.07 0.00 6 6 -0.31 -0.30 -0.01 0.25 0.14 0.00 -0.12 -0.11 0.00 7 1 0.03 0.01 0.00 -0.17 -0.10 -0.01 -0.17 -0.09 -0.01 8 1 -0.22 0.05 0.00 -0.05 -0.19 -0.01 -0.08 0.01 0.00 9 1 -0.04 -0.17 -0.01 0.04 -0.11 0.00 0.11 -0.07 0.00 10 6 0.07 -0.06 0.00 -0.29 0.18 -0.02 -0.30 0.20 -0.02 11 1 -0.04 0.17 0.01 -0.03 -0.11 0.00 0.11 0.08 0.00 12 1 -0.22 -0.05 0.00 0.04 -0.19 -0.01 -0.08 0.01 0.00 13 1 0.01 0.06 0.00 -0.03 0.16 0.00 -0.02 -0.20 0.00 14 6 0.07 0.06 0.00 0.26 0.16 -0.01 -0.32 -0.22 0.02 15 1 0.03 -0.01 0.00 0.15 -0.09 -0.01 -0.19 0.10 0.01 16 1 0.01 -0.06 0.00 0.03 0.18 0.00 -0.02 0.18 0.00 34 35 36 A A A Frequencies -- 1766.1035 2727.0987 2727.2921 Red. masses -- 9.7989 1.0943 1.0955 Frc consts -- 18.0077 4.7948 4.8011 IR Inten -- 0.0320 38.5854 41.7840 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.34 0.13 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 -0.10 -0.05 0.00 0.60 0.22 0.03 -0.35 -0.12 -0.02 8 1 0.03 0.19 0.01 0.03 0.02 0.00 -0.01 0.00 0.00 9 1 0.10 0.15 0.01 0.00 -0.10 0.00 0.00 0.04 0.00 10 6 -0.19 0.12 -0.01 -0.04 -0.06 0.00 0.03 0.04 0.00 11 1 -0.10 0.15 0.01 0.00 -0.07 0.00 0.00 -0.09 0.00 12 1 -0.03 0.19 0.01 -0.03 0.01 0.00 -0.02 0.01 0.00 13 1 -0.02 0.13 0.00 0.03 0.33 0.00 0.05 0.57 -0.01 14 6 0.19 0.12 -0.01 0.02 -0.04 0.00 0.04 -0.06 0.00 15 1 0.10 -0.05 0.00 -0.34 0.12 0.02 -0.60 0.21 0.03 16 1 0.02 0.13 0.00 -0.05 0.57 0.00 0.03 -0.33 0.00 37 38 39 A A A Frequencies -- 2745.0830 2748.7182 2755.6818 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7506 4.7598 4.8024 IR Inten -- 95.4527 39.9467 100.1091 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 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 8 1 -0.40 -0.20 -0.01 -0.32 -0.16 -0.01 0.49 0.24 0.02 9 1 -0.01 0.54 0.02 -0.01 0.60 0.03 -0.01 0.45 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.53 0.02 -0.01 -0.61 -0.03 0.01 0.44 0.02 12 1 0.40 -0.20 -0.01 -0.32 0.16 0.01 -0.48 0.24 0.02 13 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4853 2782.0806 2789.0236 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8082 4.8329 IR Inten -- 189.2076 238.0747 116.5800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -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 0.07 0.03 0.00 -0.43 -0.19 -0.02 0.42 0.18 0.02 8 1 0.54 0.27 0.02 0.03 0.02 0.00 -0.06 -0.03 0.00 9 1 -0.01 0.35 0.02 0.00 0.02 0.00 0.00 -0.06 0.00 10 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 11 1 -0.01 -0.35 -0.02 0.00 0.02 0.00 0.00 0.07 0.00 12 1 0.54 -0.27 -0.02 -0.03 0.02 0.00 -0.06 0.03 0.00 13 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 -0.02 0.43 -0.19 -0.02 16 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.19717 766.046601325.50450 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00033 Z 0.00000 -0.00033 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) 0.15434 0.11307 0.06534 Rotational constants (GHZ): 3.21588 2.35592 1.36155 Zero-point vibrational energy 325832.1 (Joules/Mol) 77.87575 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.17 279.52 484.30 556.01 587.16 (Kelvin) 604.68 684.81 796.22 829.23 856.47 1018.01 1158.22 1177.01 1204.07 1288.70 1369.63 1372.47 1379.63 1415.36 1480.69 1491.65 1581.00 1673.95 1718.44 1823.77 1891.75 1914.13 1948.78 1982.49 2035.39 2468.72 2516.19 2516.66 2541.03 3923.68 3923.96 3949.56 3954.79 3964.81 3977.47 4002.79 4012.78 Zero-point correction= 0.124103 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091633 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178924 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.507 85.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.546 17.630 Vibration 1 0.593 1.986 7.244 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.453 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.303 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.711038D-42 -42.148107 -97.049603 Total V=0 0.861287D+15 14.935148 34.389449 Vib (Bot) 0.630628D-55 -55.200227 -127.103219 Vib (Bot) 1 0.140818D+02 1.148659 2.644886 Vib (Bot) 2 0.102856D+01 0.012229 0.028159 Vib (Bot) 3 0.552821D+00 -0.257415 -0.592721 Vib (Bot) 4 0.465750D+00 -0.331847 -0.764106 Vib (Bot) 5 0.434150D+00 -0.362360 -0.834364 Vib (Bot) 6 0.417711D+00 -0.379124 -0.872966 Vib (Bot) 7 0.352594D+00 -0.452725 -1.042438 Vib (Bot) 8 0.282652D+00 -0.548748 -1.263538 Vib (Bot) 9 0.265362D+00 -0.576162 -1.326661 Vib (Bot) 10 0.252058D+00 -0.598499 -1.378095 Vib (V=0) 0.763886D+02 1.883028 4.335833 Vib (V=0) 1 0.145907D+02 1.164076 2.680385 Vib (V=0) 2 0.164365D+01 0.215809 0.496919 Vib (V=0) 3 0.124539D+01 0.095307 0.219451 Vib (V=0) 4 0.118332D+01 0.073101 0.168322 Vib (V=0) 5 0.116218D+01 0.065275 0.150300 Vib (V=0) 6 0.115152D+01 0.061273 0.141085 Vib (V=0) 7 0.111182D+01 0.046034 0.105997 Vib (V=0) 8 0.107436D+01 0.031151 0.071727 Vib (V=0) 9 0.106605D+01 0.027779 0.063964 Vib (V=0) 10 0.105994D+01 0.025281 0.058213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270223D+06 5.431722 12.507003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015609 -0.000009216 0.000011974 2 6 -0.000014059 0.000010511 0.000031301 3 6 0.000012745 0.000010698 -0.000027821 4 6 -0.000009559 -0.000030289 0.000014718 5 6 0.000006045 0.000000635 0.000001803 6 6 0.000012524 -0.000005680 -0.000022046 7 1 -0.000007850 0.000019062 -0.000012827 8 1 0.000009609 0.000004553 -0.000006930 9 1 0.000007189 -0.000004738 -0.000008378 10 6 0.000013938 -0.000017298 0.000030416 11 1 0.000000551 0.000010243 -0.000005701 12 1 -0.000011571 0.000000757 0.000004889 13 1 -0.000015064 -0.000002115 -0.000004923 14 6 0.000004800 0.000033630 -0.000006943 15 1 0.000016323 -0.000014632 0.000017592 16 1 -0.000010012 -0.000006122 -0.000017124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033630 RMS 0.000014462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029751 RMS 0.000007784 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 --- 0.00011 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02337 0.02895 Eigenvalues --- 0.03046 0.04435 0.04447 0.08567 0.08594 Eigenvalues --- 0.10409 0.10602 0.10766 0.10933 0.11203 Eigenvalues --- 0.11216 0.14611 0.14728 0.15331 0.16531 Eigenvalues --- 0.18470 0.26235 0.26376 0.26902 0.26947 Eigenvalues --- 0.27526 0.27966 0.28032 0.28094 0.37851 Eigenvalues --- 0.38712 0.39878 0.42562 0.66330 0.71791 Eigenvalues --- 0.75042 0.76624 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02534979 RMS(Int)= 0.00014687 Iteration 2 RMS(Cart)= 0.00025430 RMS(Int)= 0.00003387 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003387 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 0.00002 2.54501 R2 2.75579 0.00000 0.00000 -0.00018 -0.00015 2.75565 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78444 -0.00001 0.00000 -0.00008 -0.00009 2.78435 R5 2.05975 0.00000 0.00000 0.00010 0.00010 2.05984 R6 2.81092 -0.00001 0.00000 -0.00004 -0.00007 2.81085 R7 2.53882 0.00000 0.00000 0.00017 0.00017 2.53899 R8 2.78440 0.00001 0.00000 -0.00004 -0.00005 2.78435 R9 2.53881 0.00002 0.00000 0.00018 0.00018 2.53899 R10 2.54499 0.00001 0.00000 0.00001 0.00002 2.54501 R11 2.05973 0.00001 0.00000 0.00011 0.00011 2.05984 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.04075 0.00000 0.00000 0.00006 0.00006 2.04081 R14 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R15 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 R16 2.04068 0.00002 0.00000 0.00013 0.00013 2.04081 A1 2.10618 0.00000 0.00000 0.00004 0.00001 2.10619 A2 2.12950 0.00000 0.00000 -0.00007 -0.00005 2.12945 A3 2.04750 0.00000 0.00000 0.00003 0.00004 2.04755 A4 2.13154 0.00000 0.00000 0.00054 0.00045 2.13199 A5 2.12095 0.00000 0.00000 -0.00038 -0.00034 2.12061 A6 2.03068 0.00000 0.00000 -0.00015 -0.00011 2.03057 A7 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A8 2.09695 0.00000 0.00000 -0.00069 -0.00062 2.09633 A9 2.14225 0.00000 0.00000 0.00005 0.00011 2.14236 A10 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A11 2.14222 0.00000 0.00000 0.00007 0.00014 2.14236 A12 2.09698 -0.00001 0.00000 -0.00071 -0.00065 2.09634 A13 2.13155 0.00000 0.00000 0.00053 0.00044 2.13199 A14 2.03070 0.00000 0.00000 -0.00017 -0.00013 2.03057 A15 2.12092 0.00000 0.00000 -0.00035 -0.00031 2.12061 A16 2.10618 0.00000 0.00000 0.00004 0.00000 2.10619 A17 2.04749 0.00000 0.00000 0.00004 0.00006 2.04755 A18 2.12951 0.00000 0.00000 -0.00008 -0.00006 2.12945 A19 2.15886 -0.00002 0.00000 -0.00019 -0.00019 2.15867 A20 2.15351 -0.00001 0.00000 -0.00010 -0.00010 2.15341 A21 1.97081 0.00003 0.00000 0.00030 0.00030 1.97110 A22 2.15349 -0.00001 0.00000 -0.00007 -0.00007 2.15341 A23 2.15877 -0.00001 0.00000 -0.00011 -0.00011 2.15867 A24 1.97092 0.00002 0.00000 0.00018 0.00018 1.97110 D1 0.00440 0.00000 0.00000 -0.00179 -0.00179 0.00261 D2 3.14002 0.00001 0.00000 0.00084 0.00084 3.14085 D3 -3.13624 -0.00001 0.00000 -0.00237 -0.00237 -3.13861 D4 -0.00062 0.00000 0.00000 0.00026 0.00026 -0.00036 D5 0.02559 -0.00001 0.00000 -0.01044 -0.01044 0.01514 D6 -3.11680 0.00000 0.00000 -0.01000 -0.01000 -3.12681 D7 -3.11691 0.00000 0.00000 -0.00989 -0.00989 -3.12681 D8 0.02388 0.00001 0.00000 -0.00945 -0.00945 0.01443 D9 -0.06038 0.00001 0.00000 0.02467 0.02467 -0.03570 D10 3.07437 0.00000 0.00000 0.02736 0.02737 3.10173 D11 3.08690 0.00000 0.00000 0.02217 0.02218 3.10908 D12 -0.06154 -0.00001 0.00000 0.02487 0.02487 -0.03667 D13 0.08530 -0.00001 0.00000 -0.03489 -0.03489 0.05040 D14 -3.04912 -0.00001 0.00000 -0.03779 -0.03779 -3.08691 D15 -3.04925 -0.00001 0.00000 -0.03766 -0.03766 -3.08691 D16 0.09951 0.00000 0.00000 -0.04056 -0.04056 0.05896 D17 -3.13129 0.00000 0.00000 -0.00419 -0.00419 -3.13548 D18 0.00774 0.00001 0.00000 -0.00301 -0.00301 0.00472 D19 0.00305 -0.00001 0.00000 -0.00134 -0.00134 0.00171 D20 -3.14111 0.00000 0.00000 -0.00016 -0.00016 -3.14127 D21 -0.06047 0.00000 0.00000 0.02476 0.02477 -0.03570 D22 3.08643 0.00000 0.00000 0.02264 0.02264 3.10908 D23 3.07414 0.00000 0.00000 0.02759 0.02759 3.10173 D24 -0.06214 0.00000 0.00000 0.02547 0.02547 -0.03667 D25 -3.14121 0.00000 0.00000 -0.00006 -0.00006 -3.14127 D26 0.00293 0.00000 0.00000 -0.00122 -0.00122 0.00171 D27 0.00777 0.00001 0.00000 -0.00305 -0.00305 0.00472 D28 -3.13128 0.00000 0.00000 -0.00421 -0.00420 -3.13548 D29 0.00450 0.00000 0.00000 -0.00189 -0.00189 0.00261 D30 -3.13626 0.00000 0.00000 -0.00235 -0.00235 -3.13861 D31 3.14051 0.00000 0.00000 0.00034 0.00034 3.14086 D32 -0.00024 0.00000 0.00000 -0.00012 -0.00012 -0.00036 Item Value Threshold Converged? 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:12:35 2017.