Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4960. 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 25-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Cyclohex adiene_OptFreq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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 -0.11733 1.40817 -0.03825 C -1.272 0.72296 -0.05785 C -1.27262 -0.72195 0.05828 C -0.11848 -1.40814 0.0379 C 1.19854 -0.74834 -0.13655 C 1.19906 0.74742 0.13669 H -2.24642 -1.22261 0.16126 H -2.24525 1.22431 -0.16214 H -0.09531 2.50533 -0.1181 H -0.09728 -2.50534 0.11758 H 1.95347 -1.24053 0.53423 H 1.53643 -0.93442 -1.1945 H 1.53707 0.93357 1.19461 H 1.95422 1.23893 -0.53426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 estimate D2E/DX2 ! ! R2 R(1,6) 1.4833 estimate D2E/DX2 ! ! R3 R(1,9) 1.1003 estimate D2E/DX2 ! ! R4 R(2,3) 1.4496 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3429 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(4,5) 1.4833 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.5205 estimate D2E/DX2 ! ! R11 R(5,11) 1.1234 estimate D2E/DX2 ! ! R12 R(5,12) 1.1261 estimate D2E/DX2 ! ! R13 R(6,13) 1.1261 estimate D2E/DX2 ! ! R14 R(6,14) 1.1234 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.5171 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.6668 estimate D2E/DX2 ! ! A3 A(6,1,9) 115.7856 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5197 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.988 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4923 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.5147 estimate D2E/DX2 ! ! A8 A(2,3,7) 117.4935 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.9917 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.519 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.6684 estimate D2E/DX2 ! ! A12 A(5,4,10) 115.7836 estimate D2E/DX2 ! ! A13 A(4,5,6) 114.6288 estimate D2E/DX2 ! ! A14 A(4,5,11) 109.3619 estimate D2E/DX2 ! ! A15 A(4,5,12) 107.662 estimate D2E/DX2 ! ! A16 A(6,5,11) 108.8714 estimate D2E/DX2 ! ! A17 A(6,5,12) 109.3474 estimate D2E/DX2 ! ! A18 A(11,5,12) 106.6737 estimate D2E/DX2 ! ! A19 A(1,6,5) 114.6274 estimate D2E/DX2 ! ! A20 A(1,6,13) 107.671 estimate D2E/DX2 ! ! A21 A(1,6,14) 109.3437 estimate D2E/DX2 ! ! A22 A(5,6,13) 109.3629 estimate D2E/DX2 ! ! A23 A(5,6,14) 108.8623 estimate D2E/DX2 ! ! A24 A(13,6,14) 106.6786 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.6706 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.3913 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -179.5774 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.4845 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 18.0277 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -103.8989 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 140.5652 estimate D2E/DX2 ! ! D8 D(9,1,6,5) -163.9508 estimate D2E/DX2 ! ! D9 D(9,1,6,13) 74.1226 estimate D2E/DX2 ! ! D10 D(9,1,6,14) -41.4133 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -7.4212 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 172.6356 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 172.5196 estimate D2E/DX2 ! ! D14 D(8,2,3,7) -7.4236 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.607 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.5687 estimate D2E/DX2 ! ! D17 D(7,3,4,5) 178.3337 estimate D2E/DX2 ! ! D18 D(7,3,4,10) 0.3719 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 17.9662 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 140.5305 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -103.9348 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -163.9603 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -41.396 estimate D2E/DX2 ! ! D24 D(10,4,5,12) 74.1387 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -24.8844 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 96.1161 estimate D2E/DX2 ! ! D27 D(4,5,6,14) -147.6819 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -147.7135 estimate D2E/DX2 ! ! D29 D(11,5,6,13) -26.713 estimate D2E/DX2 ! ! D30 D(11,5,6,14) 89.4889 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 96.0939 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -142.9056 estimate D2E/DX2 ! ! D33 D(12,5,6,14) -26.7037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117332 1.408172 -0.038250 2 6 0 -1.272000 0.722964 -0.057853 3 6 0 -1.272618 -0.721951 0.058283 4 6 0 -0.118477 -1.408139 0.037899 5 6 0 1.198540 -0.748335 -0.136554 6 6 0 1.199065 0.747417 0.136695 7 1 0 -2.246418 -1.222614 0.161257 8 1 0 -2.245250 1.224309 -0.162137 9 1 0 -0.095312 2.505329 -0.118097 10 1 0 -0.097285 -2.505338 0.117584 11 1 0 1.953474 -1.240529 0.534232 12 1 0 1.536432 -0.934422 -1.194502 13 1 0 1.537067 0.933570 1.194608 14 1 0 1.954223 1.238926 -0.534263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.425166 1.449574 0.000000 4 C 2.817341 2.425157 1.342875 0.000000 5 C 2.528183 2.876541 2.478968 1.483345 0.000000 6 C 1.483274 2.478832 2.876527 2.528261 1.520507 7 H 3.390258 2.186955 1.099798 2.139573 3.490183 8 H 2.139436 1.099744 2.186898 3.390127 3.968837 9 H 1.100279 2.136598 3.439839 3.916645 3.501532 10 H 3.916663 3.439864 2.136679 1.100292 2.197910 11 H 3.410512 3.822244 3.301987 2.137152 1.123447 12 H 3.091860 3.453431 3.083079 2.117060 1.126078 13 H 2.117126 3.082835 3.453450 3.092314 2.171497 14 H 2.136823 3.301772 3.822127 3.410339 2.162969 6 7 8 9 10 6 C 0.000000 7 H 3.969003 0.000000 8 H 3.489990 2.468202 0.000000 9 H 2.197859 4.313103 2.503035 0.000000 10 H 3.501614 2.503210 4.313034 5.016207 0.000000 11 H 2.163123 4.216459 4.918296 4.319087 2.445188 12 H 2.171286 4.028783 4.475155 3.956402 2.618850 13 H 1.126090 4.475680 4.028797 2.618832 3.956915 14 H 1.123400 4.918162 4.215953 2.444906 4.318923 11 12 13 14 11 H 0.000000 12 H 1.804480 0.000000 13 H 2.310021 3.032695 0.000000 14 H 2.699885 2.309525 1.804509 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117332 -1.408172 -0.038250 2 6 0 1.272000 -0.722964 -0.057853 3 6 0 1.272618 0.721951 0.058283 4 6 0 0.118477 1.408139 0.037899 5 6 0 -1.198541 0.748335 -0.136554 6 6 0 -1.199065 -0.747417 0.136695 7 1 0 2.246418 1.222614 0.161257 8 1 0 2.245250 -1.224309 -0.162137 9 1 0 0.095312 -2.505329 -0.118097 10 1 0 0.097285 2.505338 0.117584 11 1 0 -1.953474 1.240529 0.534232 12 1 0 -1.536432 0.934421 -1.194502 13 1 0 -1.537067 -0.933570 1.194608 14 1 0 -1.954223 -1.238926 -0.534262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1484716 5.0363462 2.6554793 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7306353855 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RAM1) = 0.277114629583E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0014 ********************************************************************** 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) Virtual (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 -- -1.42066 -1.15737 -1.15727 -0.87772 -0.83005 Alpha occ. eigenvalues -- -0.63833 -0.61854 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46146 -0.43088 -0.41915 -0.41669 Alpha occ. eigenvalues -- -0.32192 Alpha virt. eigenvalues -- 0.01680 0.08253 0.14004 0.14310 0.14804 Alpha virt. eigenvalues -- 0.15746 0.16060 0.16479 0.17312 0.17698 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19184 0.21389 0.21444 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140025 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154914 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 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 0.872713 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877232 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877228 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913746 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912212 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912182 0.000000 14 H 0.000000 0.913778 Mulliken charges: 1 1 C -0.154927 2 C -0.140025 3 C -0.140037 4 C -0.154914 5 C -0.129135 6 C -0.129138 7 H 0.127287 8 H 0.127269 9 H 0.122768 10 H 0.122772 11 H 0.086254 12 H 0.087788 13 H 0.087818 14 H 0.086222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032159 2 C -0.012756 3 C -0.012750 4 C -0.032143 5 C 0.044907 6 C 0.044901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4315 Y= 0.0003 Z= -0.0009 Tot= 0.4315 N-N= 1.317306353855D+02 E-N=-2.214804432482D+02 KE=-2.018609149065D+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 -0.000092074 -0.000044830 0.000040187 2 6 0.000049081 -0.000055174 0.000027974 3 6 0.000097446 -0.000007165 -0.000164008 4 6 -0.000092845 0.000096128 0.000089931 5 6 -0.000005953 -0.000027944 -0.000016184 6 6 0.000034702 0.000009195 0.000008614 7 1 0.000042019 0.000037885 0.000058065 8 1 -0.000003439 -0.000018364 0.000004341 9 1 -0.000014246 -0.000001767 -0.000012948 10 1 -0.000019147 0.000013952 -0.000015390 11 1 -0.000019921 0.000011320 0.000011060 12 1 0.000000288 -0.000001416 -0.000014729 13 1 -0.000008151 -0.000018216 -0.000000116 14 1 0.000032240 0.000006395 -0.000016798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164008 RMS 0.000047287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154507 RMS 0.000030233 Search for a local minimum. Step number 1 out of a maximum of 81 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 --- 0.00745 0.01448 0.01600 0.01789 0.02107 Eigenvalues --- 0.02115 0.02418 0.03802 0.03902 0.05589 Eigenvalues --- 0.05907 0.09799 0.09815 0.09913 0.12420 Eigenvalues --- 0.15990 0.15991 0.16000 0.16000 0.21443 Eigenvalues --- 0.21515 0.22000 0.29578 0.30954 0.30955 Eigenvalues --- 0.31217 0.31221 0.32847 0.33650 0.33651 Eigenvalues --- 0.33700 0.33705 0.33710 0.37382 0.53728 Eigenvalues --- 0.55582 RFO step: Lambda=-4.31498833D-07 EMin= 7.44620980D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026695 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53755 -0.00007 0.00000 -0.00013 -0.00013 2.53743 R2 2.80298 0.00004 0.00000 0.00015 0.00015 2.80313 R3 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R4 2.73930 -0.00012 0.00000 -0.00034 -0.00034 2.73896 R5 2.07821 -0.00001 0.00000 -0.00002 -0.00002 2.07820 R6 2.53767 -0.00015 0.00000 -0.00029 -0.00029 2.53737 R7 2.07832 -0.00005 0.00000 -0.00015 -0.00015 2.07817 R8 2.80312 -0.00002 0.00000 -0.00007 -0.00007 2.80305 R9 2.07925 -0.00002 0.00000 -0.00005 -0.00005 2.07920 R10 2.87334 0.00000 0.00000 0.00001 0.00001 2.87335 R11 2.12301 -0.00001 0.00000 -0.00004 -0.00004 2.12297 R12 2.12798 0.00001 0.00000 0.00005 0.00005 2.12802 R13 2.12800 -0.00001 0.00000 -0.00002 -0.00002 2.12798 R14 2.12292 0.00003 0.00000 0.00011 0.00011 2.12303 A1 2.13833 0.00000 0.00000 0.00007 0.00007 2.13840 A2 2.12349 -0.00001 0.00000 -0.00013 -0.00013 2.12336 A3 2.02084 0.00002 0.00000 0.00007 0.00007 2.02091 A4 2.10346 0.00001 0.00000 0.00001 0.00001 2.10348 A5 2.12909 0.00002 0.00000 0.00011 0.00011 2.12920 A6 2.05063 -0.00002 0.00000 -0.00012 -0.00012 2.05050 A7 2.10338 0.00004 0.00000 0.00009 0.00009 2.10347 A8 2.05065 -0.00003 0.00000 -0.00012 -0.00012 2.05052 A9 2.12916 -0.00001 0.00000 0.00003 0.00003 2.12919 A10 2.13836 0.00002 0.00000 0.00006 0.00006 2.13842 A11 2.12351 -0.00003 0.00000 -0.00015 -0.00015 2.12336 A12 2.02081 0.00001 0.00000 0.00008 0.00008 2.02089 A13 2.00065 -0.00002 0.00000 -0.00008 -0.00008 2.00057 A14 1.90872 0.00001 0.00000 -0.00014 -0.00014 1.90858 A15 1.87906 0.00000 0.00000 0.00010 0.00010 1.87916 A16 1.90016 -0.00001 0.00000 -0.00015 -0.00016 1.90001 A17 1.90847 0.00001 0.00000 0.00015 0.00015 1.90862 A18 1.86181 0.00001 0.00000 0.00015 0.00015 1.86196 A19 2.00063 -0.00004 0.00000 -0.00008 -0.00008 2.00055 A20 1.87921 0.00001 0.00000 -0.00007 -0.00007 1.87914 A21 1.90841 0.00003 0.00000 0.00025 0.00025 1.90865 A22 1.90874 0.00000 0.00000 -0.00023 -0.00023 1.90851 A23 1.90001 0.00001 0.00000 0.00007 0.00007 1.90008 A24 1.86189 0.00000 0.00000 0.00006 0.00006 1.86196 D1 -0.02916 0.00000 0.00000 0.00008 0.00008 -0.02908 D2 3.11351 -0.00001 0.00000 -0.00001 -0.00001 3.11351 D3 -3.13422 -0.00001 0.00000 -0.00030 -0.00030 -3.13452 D4 0.00846 -0.00001 0.00000 -0.00039 -0.00039 0.00807 D5 0.31464 -0.00001 0.00000 -0.00050 -0.00050 0.31414 D6 -1.81338 0.00001 0.00000 -0.00010 -0.00010 -1.81348 D7 2.45333 -0.00001 0.00000 -0.00027 -0.00027 2.45305 D8 -2.86148 -0.00001 0.00000 -0.00015 -0.00015 -2.86163 D9 1.29368 0.00002 0.00000 0.00025 0.00025 1.29393 D10 -0.72280 0.00000 0.00000 0.00008 0.00008 -0.72272 D11 -0.12952 0.00001 0.00000 0.00078 0.00078 -0.12875 D12 3.01306 -0.00003 0.00000 -0.00137 -0.00137 3.01169 D13 3.01104 0.00002 0.00000 0.00086 0.00086 3.01189 D14 -0.12957 -0.00003 0.00000 -0.00128 -0.00128 -0.13085 D15 -0.02805 -0.00002 0.00000 -0.00119 -0.00119 -0.02924 D16 -3.13407 -0.00001 0.00000 -0.00063 -0.00063 -3.13470 D17 3.11251 0.00002 0.00000 0.00105 0.00105 3.11356 D18 0.00649 0.00003 0.00000 0.00161 0.00161 0.00810 D19 0.31357 0.00002 0.00000 0.00074 0.00074 0.31431 D20 2.45272 0.00000 0.00000 0.00037 0.00037 2.45309 D21 -1.81400 0.00001 0.00000 0.00053 0.00053 -1.81348 D22 -2.86165 0.00001 0.00000 0.00020 0.00020 -2.86145 D23 -0.72250 -0.00001 0.00000 -0.00017 -0.00017 -0.72266 D24 1.29396 0.00000 0.00000 -0.00001 -0.00001 1.29395 D25 -0.43431 0.00001 0.00000 0.00015 0.00015 -0.43416 D26 1.67754 -0.00001 0.00000 -0.00016 -0.00016 1.67738 D27 -2.57754 -0.00001 0.00000 -0.00017 -0.00017 -2.57771 D28 -2.57809 0.00002 0.00000 0.00051 0.00051 -2.57758 D29 -0.46623 0.00001 0.00000 0.00020 0.00020 -0.46603 D30 1.56188 0.00001 0.00000 0.00019 0.00019 1.56206 D31 1.67715 0.00001 0.00000 0.00034 0.00034 1.67749 D32 -2.49417 -0.00001 0.00000 0.00002 0.00002 -2.49415 D33 -0.46607 0.00000 0.00000 0.00002 0.00002 -0.46605 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.157614D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4496 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3429 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5171 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6668 -DE/DX = 0.0 ! ! A3 A(6,1,9) 115.7856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5197 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.988 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4923 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5147 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.4935 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9917 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.519 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6684 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7836 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6288 -DE/DX = 0.0 ! ! A14 A(4,5,11) 109.3619 -DE/DX = 0.0 ! ! A15 A(4,5,12) 107.662 -DE/DX = 0.0 ! ! A16 A(6,5,11) 108.8714 -DE/DX = 0.0 ! ! A17 A(6,5,12) 109.3474 -DE/DX = 0.0 ! ! A18 A(11,5,12) 106.6737 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6274 -DE/DX = 0.0 ! ! A20 A(1,6,13) 107.671 -DE/DX = 0.0 ! ! A21 A(1,6,14) 109.3437 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.3629 -DE/DX = 0.0 ! ! A23 A(5,6,14) 108.8623 -DE/DX = 0.0 ! ! A24 A(13,6,14) 106.6786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6706 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.3913 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.5774 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.4845 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 18.0277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -103.8989 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 140.5652 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -163.9508 -DE/DX = 0.0 ! ! D9 D(9,1,6,13) 74.1226 -DE/DX = 0.0 ! ! D10 D(9,1,6,14) -41.4133 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -7.4212 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 172.6356 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 172.5196 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -7.4236 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.607 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.5687 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 178.3337 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) 0.3719 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 17.9662 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 140.5305 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -103.9348 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -163.9603 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -41.396 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) 74.1387 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -24.8844 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 96.1161 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) -147.6819 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -147.7135 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -26.713 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) 89.4889 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 96.0939 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -142.9056 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -26.7037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117332 1.408172 -0.038250 2 6 0 -1.272000 0.722964 -0.057853 3 6 0 -1.272618 -0.721951 0.058283 4 6 0 -0.118477 -1.408139 0.037899 5 6 0 1.198540 -0.748335 -0.136554 6 6 0 1.199065 0.747417 0.136695 7 1 0 -2.246418 -1.222614 0.161257 8 1 0 -2.245250 1.224309 -0.162137 9 1 0 -0.095312 2.505329 -0.118097 10 1 0 -0.097285 -2.505338 0.117584 11 1 0 1.953474 -1.240529 0.534232 12 1 0 1.536432 -0.934422 -1.194502 13 1 0 1.537067 0.933570 1.194608 14 1 0 1.954223 1.238926 -0.534263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.425166 1.449574 0.000000 4 C 2.817341 2.425157 1.342875 0.000000 5 C 2.528183 2.876541 2.478968 1.483345 0.000000 6 C 1.483274 2.478832 2.876527 2.528261 1.520507 7 H 3.390258 2.186955 1.099798 2.139573 3.490183 8 H 2.139436 1.099744 2.186898 3.390127 3.968837 9 H 1.100279 2.136598 3.439839 3.916645 3.501532 10 H 3.916663 3.439864 2.136679 1.100292 2.197910 11 H 3.410512 3.822244 3.301987 2.137152 1.123447 12 H 3.091860 3.453431 3.083079 2.117060 1.126078 13 H 2.117126 3.082835 3.453450 3.092314 2.171497 14 H 2.136823 3.301772 3.822127 3.410339 2.162969 6 7 8 9 10 6 C 0.000000 7 H 3.969003 0.000000 8 H 3.489990 2.468202 0.000000 9 H 2.197859 4.313103 2.503035 0.000000 10 H 3.501614 2.503210 4.313034 5.016207 0.000000 11 H 2.163123 4.216459 4.918296 4.319087 2.445188 12 H 2.171286 4.028783 4.475155 3.956402 2.618850 13 H 1.126090 4.475680 4.028797 2.618832 3.956915 14 H 1.123400 4.918162 4.215953 2.444906 4.318923 11 12 13 14 11 H 0.000000 12 H 1.804480 0.000000 13 H 2.310021 3.032695 0.000000 14 H 2.699885 2.309525 1.804509 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117332 -1.408172 -0.038250 2 6 0 1.272000 -0.722964 -0.057853 3 6 0 1.272618 0.721951 0.058283 4 6 0 0.118477 1.408139 0.037899 5 6 0 -1.198541 0.748335 -0.136554 6 6 0 -1.199065 -0.747417 0.136695 7 1 0 2.246418 1.222614 0.161257 8 1 0 2.245250 -1.224309 -0.162137 9 1 0 0.095312 -2.505329 -0.118097 10 1 0 0.097285 2.505338 0.117584 11 1 0 -1.953474 1.240529 0.534232 12 1 0 -1.536432 0.934421 -1.194502 13 1 0 -1.537067 -0.933570 1.194608 14 1 0 -1.954223 -1.238926 -0.534262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1484716 5.0363462 2.6554793 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RAM1|ZDO|C6H8|MM5713|25-Jan-2016|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.11733171,1.40817221,-0.0382496|C,-1.27200021,0.722 96374,-0.05785342|C,-1.27261821,-0.72195055,0.05828312|C,-0.11847721,- 1.40813947,0.03789895|C,1.19854048,-0.74833511,-0.13655439|C,1.1990649 5,0.74741725,0.13669499|H,-2.24641845,-1.22261435,0.1612569|H,-2.24524 95,1.22430913,-0.16213734|H,-0.09531182,2.5053291,-0.11809708|H,-0.097 28463,-2.50533769,0.11758371|H,1.95347354,-1.24052942,0.53423236|H,1.5 3643196,-0.9344215,-1.19450159|H,1.53706741,0.93357022,1.19460761|H,1. 95422295,1.23892611,-0.5342625||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0277115|RMSD=4.347e-009|RMSF=4.729e-005|Dipole=0.1697485,-0.0001204, -0.0003617|PG=C01 [X(C6H8)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 19:05:53 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Cyclohexadiene_OptFreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.11733171,1.40817221,-0.0382496 C,0,-1.27200021,0.72296374,-0.05785342 C,0,-1.27261821,-0.72195055,0.05828312 C,0,-0.11847721,-1.40813947,0.03789895 C,0,1.19854048,-0.74833511,-0.13655439 C,0,1.19906495,0.74741725,0.13669499 H,0,-2.24641845,-1.22261435,0.1612569 H,0,-2.2452495,1.22430913,-0.16213734 H,0,-0.09531182,2.5053291,-0.11809708 H,0,-0.09728463,-2.50533769,0.11758371 H,0,1.95347354,-1.24052942,0.53423236 H,0,1.53643196,-0.9344215,-1.19450159 H,0,1.53706741,0.93357022,1.19460761 H,0,1.95422295,1.23892611,-0.5342625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4833 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4496 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3429 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4833 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1234 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.5171 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.6668 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 115.7856 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5197 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.988 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4923 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5147 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.4935 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.9917 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.519 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6684 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 115.7836 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.6288 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 109.3619 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 107.662 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 108.8714 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 109.3474 calculate D2E/DX2 analytically ! ! A18 A(11,5,12) 106.6737 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 114.6274 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 107.671 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 109.3437 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 109.3629 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 108.8623 calculate D2E/DX2 analytically ! ! A24 A(13,6,14) 106.6786 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6706 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.3913 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -179.5774 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.4845 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 18.0277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -103.8989 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 140.5652 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -163.9508 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,13) 74.1226 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,14) -41.4133 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -7.4212 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 172.6356 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 172.5196 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,7) -7.4236 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.607 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -179.5687 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,5) 178.3337 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,10) 0.3719 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 17.9662 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 140.5305 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -103.9348 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -163.9603 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -41.396 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,12) 74.1387 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -24.8844 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) 96.1161 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) -147.6819 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -147.7135 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,13) -26.713 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) 89.4889 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 96.0939 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -142.9056 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,14) -26.7037 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 -0.117332 1.408172 -0.038250 2 6 0 -1.272000 0.722964 -0.057853 3 6 0 -1.272618 -0.721951 0.058283 4 6 0 -0.118477 -1.408139 0.037899 5 6 0 1.198540 -0.748335 -0.136554 6 6 0 1.199065 0.747417 0.136695 7 1 0 -2.246418 -1.222614 0.161257 8 1 0 -2.245249 1.224309 -0.162137 9 1 0 -0.095312 2.505329 -0.118097 10 1 0 -0.097285 -2.505338 0.117584 11 1 0 1.953474 -1.240529 0.534232 12 1 0 1.536432 -0.934422 -1.194502 13 1 0 1.537067 0.933570 1.194608 14 1 0 1.954223 1.238926 -0.534263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.425166 1.449574 0.000000 4 C 2.817341 2.425157 1.342875 0.000000 5 C 2.528183 2.876541 2.478968 1.483345 0.000000 6 C 1.483274 2.478832 2.876527 2.528261 1.520507 7 H 3.390258 2.186955 1.099798 2.139573 3.490183 8 H 2.139436 1.099744 2.186898 3.390127 3.968837 9 H 1.100279 2.136598 3.439839 3.916645 3.501532 10 H 3.916663 3.439864 2.136679 1.100292 2.197910 11 H 3.410512 3.822244 3.301987 2.137152 1.123447 12 H 3.091860 3.453431 3.083079 2.117060 1.126078 13 H 2.117126 3.082835 3.453450 3.092314 2.171497 14 H 2.136823 3.301772 3.822127 3.410339 2.162969 6 7 8 9 10 6 C 0.000000 7 H 3.969003 0.000000 8 H 3.489990 2.468202 0.000000 9 H 2.197859 4.313103 2.503035 0.000000 10 H 3.501614 2.503210 4.313034 5.016207 0.000000 11 H 2.163123 4.216459 4.918296 4.319087 2.445188 12 H 2.171286 4.028783 4.475155 3.956402 2.618850 13 H 1.126090 4.475680 4.028797 2.618832 3.956915 14 H 1.123400 4.918162 4.215953 2.444906 4.318923 11 12 13 14 11 H 0.000000 12 H 1.804480 0.000000 13 H 2.310021 3.032695 0.000000 14 H 2.699885 2.309525 1.804509 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117332 -1.408172 -0.038250 2 6 0 1.272000 -0.722964 -0.057853 3 6 0 1.272618 0.721951 0.058283 4 6 0 0.118477 1.408139 0.037899 5 6 0 -1.198541 0.748335 -0.136554 6 6 0 -1.199065 -0.747417 0.136695 7 1 0 2.246418 1.222614 0.161257 8 1 0 2.245250 -1.224309 -0.162137 9 1 0 0.095312 -2.505329 -0.118097 10 1 0 0.097285 2.505338 0.117584 11 1 0 -1.953474 1.240529 0.534232 12 1 0 -1.536432 0.934421 -1.194502 13 1 0 -1.537067 -0.933570 1.194608 14 1 0 -1.954223 -1.238926 -0.534262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1484716 5.0363462 2.6554793 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7306353855 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Cyclohexadiene_OptFreq.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=893396. 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(RAM1) = 0.277114629587E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.10D-01 Max=3.40D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.06D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.89D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.53D-04 Max=3.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.05D-05 Max=3.20D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.57D-06 Max=3.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.87D-07 Max=3.87D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=7.40D-08 Max=3.17D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.31D-09 Max=4.11D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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) Virtual (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 -- -1.42066 -1.15737 -1.15727 -0.87772 -0.83005 Alpha occ. eigenvalues -- -0.63833 -0.61854 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46146 -0.43088 -0.41915 -0.41669 Alpha occ. eigenvalues -- -0.32192 Alpha virt. eigenvalues -- 0.01680 0.08253 0.14004 0.14310 0.14804 Alpha virt. eigenvalues -- 0.15746 0.16060 0.16479 0.17312 0.17698 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19184 0.21389 0.21444 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140025 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154914 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129138 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 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 0.872713 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877232 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877228 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913746 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912212 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912182 0.000000 14 H 0.000000 0.913778 Mulliken charges: 1 1 C -0.154927 2 C -0.140025 3 C -0.140037 4 C -0.154914 5 C -0.129135 6 C -0.129138 7 H 0.127287 8 H 0.127269 9 H 0.122768 10 H 0.122772 11 H 0.086254 12 H 0.087788 13 H 0.087818 14 H 0.086222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032159 2 C -0.012756 3 C -0.012750 4 C -0.032143 5 C 0.044907 6 C 0.044901 APT charges: 1 1 C -0.110691 2 C -0.120885 3 C -0.120941 4 C -0.110682 5 C -0.043849 6 C -0.043857 7 H 0.109527 8 H 0.109497 9 H 0.102476 10 H 0.102483 11 H 0.033543 12 H 0.029919 13 H 0.029953 14 H 0.033506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008215 2 C -0.011388 3 C -0.011414 4 C -0.008199 5 C 0.019613 6 C 0.019602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4315 Y= 0.0003 Z= -0.0009 Tot= 0.4315 N-N= 1.317306353855D+02 E-N=-2.214804432418D+02 KE=-2.018609149194D+01 Exact polarizability: 64.552 -0.001 62.628 0.007 0.262 23.764 Approx polarizability: 48.630 -0.004 41.924 0.010 0.520 15.854 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 --- -0.0642 -0.0226 -0.0104 5.0523 6.1465 6.7102 Low frequencies --- 99.3095 276.9307 457.7475 Diagonal vibrational polarizability: 0.4753008 0.4365531 4.4727393 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 -- 99.3083 276.9305 457.7474 Red. masses -- 1.6770 2.0817 1.9364 Frc consts -- 0.0097 0.0941 0.2391 IR Inten -- 0.0713 0.0870 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 0.00 0.00 0.18 0.01 -0.01 0.12 2 6 0.01 0.00 0.08 -0.01 0.01 -0.12 -0.01 0.01 -0.17 3 6 0.01 0.00 -0.08 0.01 0.01 -0.12 -0.01 -0.01 0.17 4 6 0.01 0.00 -0.06 0.00 0.00 0.18 0.01 0.01 -0.12 5 6 -0.02 0.03 0.14 0.03 0.00 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.14 -0.03 0.00 -0.05 0.00 0.00 0.00 7 1 0.02 0.02 -0.21 0.02 0.00 -0.18 -0.03 -0.06 0.57 8 1 0.02 -0.02 0.21 -0.02 0.00 -0.18 -0.03 0.06 -0.57 9 1 0.03 -0.01 0.17 0.03 -0.03 0.49 0.02 -0.01 0.19 10 1 0.03 0.01 -0.17 -0.03 -0.03 0.49 0.02 0.01 -0.19 11 1 0.15 -0.07 0.41 -0.14 0.00 -0.25 0.14 0.01 0.16 12 1 -0.28 0.23 0.26 0.28 -0.03 -0.14 -0.21 0.03 0.07 13 1 -0.28 -0.23 -0.26 -0.28 -0.03 -0.14 -0.21 -0.03 -0.07 14 1 0.15 0.07 -0.41 0.14 0.00 -0.25 0.14 -0.01 -0.16 4 5 6 A A A Frequencies -- 544.9339 601.1147 721.6133 Red. masses -- 3.6940 5.9228 1.2073 Frc consts -- 0.6463 1.2609 0.3704 IR Inten -- 4.0207 0.1189 56.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.03 -0.01 0.37 0.01 0.03 0.01 0.02 2 6 0.15 -0.14 -0.02 0.22 0.02 0.00 0.05 -0.04 0.03 3 6 -0.15 -0.14 -0.02 0.22 -0.02 0.00 -0.05 -0.04 0.02 4 6 -0.11 -0.05 0.03 -0.01 -0.37 -0.01 -0.03 0.01 0.02 5 6 -0.18 0.17 -0.05 -0.19 -0.04 -0.03 -0.02 0.03 0.04 6 6 0.18 0.17 -0.05 -0.19 0.04 0.03 0.02 0.03 0.04 7 1 -0.20 -0.05 0.11 0.08 0.22 0.05 -0.04 0.02 -0.34 8 1 0.20 -0.05 0.11 0.08 -0.22 -0.05 0.04 0.02 -0.34 9 1 -0.08 -0.06 0.26 -0.06 0.36 -0.12 -0.07 0.04 -0.41 10 1 0.08 -0.06 0.26 -0.06 -0.36 0.12 0.07 0.04 -0.40 11 1 -0.12 0.04 0.11 -0.06 0.15 -0.02 -0.21 0.10 -0.24 12 1 -0.35 0.30 0.04 -0.20 0.01 -0.02 0.25 -0.13 -0.09 13 1 0.35 0.30 0.04 -0.20 -0.01 0.02 -0.25 -0.13 -0.09 14 1 0.12 0.04 0.11 -0.06 -0.15 0.02 0.21 0.10 -0.24 7 8 9 A A A Frequencies -- 828.4270 836.2423 967.6964 Red. masses -- 1.3560 1.2377 1.3778 Frc consts -- 0.5483 0.5099 0.7602 IR Inten -- 31.3632 0.2142 0.2210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.02 -0.05 0.01 -0.01 0.10 2 6 -0.04 0.03 0.05 0.01 0.01 -0.07 0.00 0.01 -0.08 3 6 0.04 0.03 0.05 0.01 -0.01 0.07 0.00 0.01 -0.08 4 6 0.00 -0.04 0.06 0.00 -0.02 0.05 -0.01 -0.01 0.10 5 6 -0.01 0.00 -0.08 -0.01 0.00 0.05 0.01 -0.01 -0.02 6 6 0.01 0.00 -0.08 -0.01 0.00 -0.05 -0.01 -0.01 -0.02 7 1 0.08 0.07 -0.49 0.02 0.02 -0.16 -0.02 -0.04 0.42 8 1 -0.08 0.07 -0.49 0.02 -0.02 0.16 0.02 -0.04 0.42 9 1 0.03 -0.02 -0.16 0.05 -0.03 0.62 -0.02 0.04 -0.50 10 1 -0.03 -0.02 -0.16 0.05 0.03 -0.62 0.02 0.04 -0.50 11 1 0.11 -0.16 0.19 -0.14 0.00 -0.11 0.00 -0.11 0.06 12 1 -0.19 0.31 0.05 0.20 0.00 -0.03 0.02 0.19 0.02 13 1 0.18 0.31 0.05 0.20 0.00 0.03 -0.02 0.19 0.02 14 1 -0.11 -0.16 0.19 -0.14 0.00 0.11 0.00 -0.11 0.06 10 11 12 A A A Frequencies -- 973.4186 982.7528 1042.3617 Red. masses -- 4.2516 1.5341 2.1883 Frc consts -- 2.3736 0.8730 1.4008 IR Inten -- 0.9560 0.1563 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.02 0.00 0.00 -0.03 0.07 -0.07 0.07 2 6 0.21 -0.12 0.00 0.01 -0.01 0.14 0.03 0.02 -0.04 3 6 -0.21 -0.12 0.00 0.01 0.01 -0.14 0.03 -0.02 0.04 4 6 0.00 0.23 0.02 0.00 0.00 0.03 0.07 0.07 -0.07 5 6 0.16 -0.10 -0.04 -0.02 0.02 0.05 -0.13 0.13 0.06 6 6 -0.16 -0.10 -0.04 -0.02 -0.02 -0.05 -0.13 -0.13 -0.06 7 1 -0.17 -0.12 -0.17 -0.04 -0.04 0.63 0.10 -0.11 -0.10 8 1 0.17 -0.12 -0.17 -0.04 0.04 -0.63 0.10 0.11 0.10 9 1 -0.08 0.21 0.05 0.04 -0.02 0.15 0.38 -0.05 -0.25 10 1 0.08 0.21 0.05 0.04 0.02 -0.15 0.38 0.05 0.26 11 1 0.28 -0.27 0.25 -0.14 0.00 -0.09 -0.26 0.24 -0.22 12 1 -0.01 0.07 0.06 0.17 0.01 -0.02 0.15 0.03 -0.05 13 1 0.01 0.07 0.06 0.17 -0.01 0.02 0.15 -0.03 0.05 14 1 -0.28 -0.27 0.25 -0.14 0.00 0.09 -0.26 -0.24 0.22 13 14 15 A A A Frequencies -- 1076.3052 1098.9964 1156.2613 Red. masses -- 1.9319 1.5015 2.2773 Frc consts -- 1.3186 1.0685 1.7938 IR Inten -- 1.0172 1.8387 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.09 0.00 -0.02 0.12 0.02 2 6 0.00 0.02 0.04 -0.05 -0.01 0.01 -0.12 0.14 0.02 3 6 0.00 -0.02 -0.04 0.05 -0.01 0.01 -0.12 -0.14 -0.02 4 6 0.03 0.03 0.12 0.04 0.09 0.00 -0.02 -0.12 -0.02 5 6 -0.05 0.07 -0.14 -0.10 -0.02 -0.01 0.07 -0.01 0.02 6 6 -0.05 -0.07 0.14 0.10 -0.02 -0.01 0.07 0.01 -0.02 7 1 0.06 -0.14 0.03 0.24 -0.38 -0.01 -0.07 -0.24 -0.01 8 1 0.06 0.14 -0.03 -0.24 -0.38 -0.01 -0.07 0.24 0.01 9 1 0.30 -0.06 0.25 -0.11 0.08 0.02 0.56 0.12 -0.06 10 1 0.30 0.06 -0.25 0.11 0.08 0.02 0.56 -0.12 0.06 11 1 0.25 0.22 0.10 -0.32 -0.35 -0.04 0.11 -0.02 0.05 12 1 -0.39 0.05 0.01 -0.15 -0.11 0.00 0.19 0.05 -0.02 13 1 -0.39 -0.05 -0.01 0.15 -0.11 0.00 0.19 -0.05 0.02 14 1 0.25 -0.22 -0.10 0.32 -0.35 -0.04 0.11 0.02 -0.05 16 17 18 A A A Frequencies -- 1172.0618 1180.9644 1202.9641 Red. masses -- 1.1389 1.1525 1.0642 Frc consts -- 0.9218 0.9470 0.9073 IR Inten -- 3.2781 0.6153 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.01 -0.01 -0.02 0.00 0.00 2 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 -0.06 0.00 -0.01 0.01 -0.02 0.00 0.00 5 6 0.01 0.00 0.04 0.01 -0.02 0.08 0.02 0.04 0.00 6 6 -0.01 0.00 0.04 0.01 0.02 -0.08 0.02 -0.04 0.00 7 1 -0.04 0.06 0.03 0.03 -0.09 -0.01 -0.30 0.59 0.02 8 1 0.04 0.06 0.03 0.03 0.09 0.01 -0.30 -0.59 -0.02 9 1 0.06 -0.02 0.10 -0.12 0.01 0.00 0.21 -0.01 -0.01 10 1 -0.06 -0.02 0.10 -0.12 -0.01 0.00 0.21 0.01 0.01 11 1 -0.22 -0.30 -0.01 0.23 0.47 -0.05 0.08 0.11 0.00 12 1 0.34 0.46 0.01 -0.05 -0.44 0.01 0.02 -0.04 -0.01 13 1 -0.34 0.47 0.01 -0.04 0.44 -0.01 0.01 0.04 0.01 14 1 0.22 -0.30 -0.01 0.23 -0.47 0.05 0.08 -0.11 0.00 19 20 21 A A A Frequencies -- 1223.0235 1246.3969 1345.3333 Red. masses -- 1.0260 1.0784 1.2897 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1502 0.4631 0.1223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 2 6 -0.01 0.01 0.00 0.02 0.00 0.00 0.03 0.06 0.01 3 6 0.01 0.01 0.00 0.02 0.00 0.00 -0.03 0.06 0.01 4 6 0.02 -0.01 0.00 0.00 0.02 0.01 -0.07 -0.02 -0.01 5 6 0.00 -0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.04 0.00 6 6 0.00 -0.01 -0.01 0.00 0.04 -0.02 0.02 -0.04 0.00 7 1 -0.15 0.33 0.02 0.01 0.01 0.00 0.20 -0.38 -0.02 8 1 0.15 0.33 0.02 0.01 -0.01 0.00 -0.20 -0.38 -0.02 9 1 -0.57 0.00 0.04 0.26 -0.02 -0.01 -0.39 -0.01 0.03 10 1 0.58 0.00 0.04 0.26 0.02 0.01 0.39 -0.01 0.03 11 1 -0.06 -0.15 0.02 -0.23 -0.31 -0.03 0.18 0.21 0.04 12 1 -0.04 -0.08 0.00 -0.30 -0.43 0.05 0.19 0.18 -0.03 13 1 0.04 -0.08 0.00 -0.30 0.43 -0.05 -0.19 0.18 -0.03 14 1 0.06 -0.15 0.02 -0.23 0.31 0.03 -0.18 0.21 0.05 22 23 24 A A A Frequencies -- 1383.2638 1389.6746 1427.9086 Red. masses -- 1.1227 1.1473 2.8328 Frc consts -- 1.2656 1.3054 3.4031 IR Inten -- 0.2487 2.7086 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.00 2 6 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 0.07 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.07 -0.01 4 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 5 6 -0.05 0.05 -0.02 0.07 0.00 0.02 0.07 0.26 -0.01 6 6 0.05 0.05 -0.02 0.07 0.00 -0.02 0.07 -0.26 0.01 7 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 -0.01 8 1 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.02 0.01 9 1 0.05 -0.01 -0.01 -0.08 0.02 0.01 -0.44 0.07 0.04 10 1 -0.05 -0.01 -0.01 -0.08 -0.02 -0.01 -0.44 -0.07 -0.04 11 1 0.20 -0.21 0.41 -0.23 0.18 -0.42 -0.13 -0.25 0.10 12 1 0.37 -0.27 -0.18 -0.37 0.25 0.18 -0.08 -0.34 -0.05 13 1 -0.37 -0.27 -0.18 -0.37 -0.25 -0.18 -0.08 0.34 0.05 14 1 -0.20 -0.21 0.41 -0.23 -0.18 0.41 -0.13 0.25 -0.10 25 26 27 A A A Frequencies -- 1456.6558 1494.8912 1844.6346 Red. masses -- 2.4879 4.2709 9.7788 Frc consts -- 3.1103 5.6232 19.6044 IR Inten -- 2.4411 0.9884 2.5580 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.01 0.21 -0.07 -0.02 0.39 0.16 -0.02 2 6 0.04 0.06 0.00 -0.03 0.27 0.02 -0.31 -0.34 -0.01 3 6 -0.04 0.06 0.00 -0.03 -0.27 -0.02 -0.31 0.34 0.01 4 6 -0.09 -0.09 -0.01 0.21 0.07 0.02 0.40 -0.17 0.02 5 6 0.18 0.12 0.01 -0.12 -0.10 -0.01 -0.06 -0.01 -0.01 6 6 -0.18 0.12 0.01 -0.12 0.10 0.01 -0.05 0.01 0.01 7 1 0.12 -0.27 -0.02 -0.30 0.29 0.02 -0.18 0.01 -0.02 8 1 -0.12 -0.27 -0.02 -0.30 -0.29 -0.02 -0.18 -0.01 0.01 9 1 -0.07 -0.07 -0.01 -0.41 -0.03 0.03 0.00 0.18 0.02 10 1 0.07 -0.07 -0.01 -0.40 0.03 -0.03 -0.01 -0.18 -0.02 11 1 -0.21 -0.41 0.00 -0.02 -0.07 0.07 -0.11 -0.11 -0.04 12 1 -0.20 -0.27 0.04 0.02 -0.03 -0.03 -0.07 -0.06 0.03 13 1 0.20 -0.27 0.04 0.02 0.03 0.03 -0.07 0.06 -0.03 14 1 0.21 -0.41 0.00 -0.02 0.06 -0.07 -0.10 0.11 0.04 28 29 30 A A A Frequencies -- 1855.9628 2984.8908 3006.8663 Red. masses -- 9.0676 1.0848 1.0932 Frc consts -- 18.4026 5.6948 5.8236 IR Inten -- 2.8589 0.0003 2.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.41 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.01 0.00 -0.01 0.01 0.06 -0.01 0.01 0.06 6 6 -0.07 0.01 0.01 -0.01 -0.01 -0.06 0.01 0.01 0.06 7 1 0.08 0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 0.19 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.08 0.19 0.03 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.08 0.05 0.05 0.29 -0.18 -0.23 0.30 -0.20 -0.24 12 1 0.05 0.03 -0.02 -0.19 0.10 -0.54 -0.18 0.10 -0.51 13 1 -0.05 0.03 -0.02 -0.19 -0.10 0.53 0.18 0.10 -0.52 14 1 -0.08 0.05 0.05 0.29 0.18 0.23 -0.30 -0.20 -0.24 31 32 33 A A A Frequencies -- 3074.9242 3076.0279 3178.3587 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8392 5.8601 6.4034 IR Inten -- 2.9306 0.8849 29.7929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 6 0.04 -0.02 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 6 6 0.04 0.02 0.00 0.04 0.03 -0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.36 0.19 0.04 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.32 0.16 0.03 9 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.55 -0.04 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.63 -0.05 11 1 -0.40 0.26 0.38 0.34 -0.22 -0.32 0.01 0.00 0.00 12 1 -0.12 0.06 -0.43 0.11 -0.06 0.39 0.00 0.00 0.00 13 1 -0.10 -0.05 0.36 -0.12 -0.06 0.44 0.00 0.00 0.00 14 1 -0.35 -0.23 -0.33 -0.39 -0.25 -0.37 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3179.6682 3189.3014 3197.9179 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4026 6.4791 6.5572 IR Inten -- 22.7802 20.5335 27.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 3 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 4 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.26 0.14 0.03 0.53 0.27 0.06 0.55 0.28 0.06 8 1 0.30 -0.16 -0.03 -0.52 0.26 0.05 0.57 -0.29 -0.06 9 1 0.01 0.67 0.05 0.01 0.37 0.03 -0.01 -0.32 -0.02 10 1 0.01 -0.58 -0.04 -0.01 0.39 0.03 -0.01 0.31 0.02 11 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.53922 358.34336 679.62917 X 1.00000 -0.00017 -0.00002 Y 0.00017 1.00000 0.00088 Z 0.00002 -0.00088 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24709 0.24171 0.12744 Rotational constants (GHZ): 5.14847 5.03635 2.65548 Zero-point vibrational energy 327632.0 (Joules/Mol) 78.30594 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.88 398.44 658.60 784.04 864.87 (Kelvin) 1038.24 1191.92 1203.16 1392.30 1400.53 1413.96 1499.72 1548.56 1581.21 1663.60 1686.33 1699.14 1730.79 1759.66 1793.28 1935.63 1990.21 1999.43 2054.44 2095.80 2150.81 2654.01 2670.31 4294.59 4326.20 4424.12 4425.71 4572.94 4574.83 4588.69 4601.08 Zero-point correction= 0.124788 (Hartree/Particle) Thermal correction to Energy= 0.130013 Thermal correction to Enthalpy= 0.130957 Thermal correction to Gibbs Free Energy= 0.096116 Sum of electronic and zero-point Energies= 0.152500 Sum of electronic and thermal Energies= 0.157724 Sum of electronic and thermal Enthalpies= 0.158668 Sum of electronic and thermal Free Energies= 0.123828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.584 19.168 73.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.949 Vibrational 79.807 13.206 8.325 Vibration 1 0.604 1.950 3.468 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.616196D-44 -44.210281 -101.797934 Total V=0 0.154277D+14 13.188301 30.367186 Vib (Bot) 0.209228D-56 -56.679381 -130.509098 Vib (Bot) 1 0.206685D+01 0.315309 0.726025 Vib (Bot) 2 0.695380D+00 -0.157778 -0.363297 Vib (Bot) 3 0.372268D+00 -0.429145 -0.988142 Vib (Bot) 4 0.289383D+00 -0.538527 -1.240004 Vib (Bot) 5 0.248120D+00 -0.605338 -1.393843 Vib (V=0) 0.523843D+01 0.719201 1.656022 Vib (V=0) 1 0.262647D+01 0.419372 0.965640 Vib (V=0) 2 0.135648D+01 0.132412 0.304891 Vib (V=0) 3 0.112336D+01 0.050521 0.116328 Vib (V=0) 4 0.107770D+01 0.032500 0.074833 Vib (V=0) 5 0.105818D+01 0.024559 0.056549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104592D+06 5.019500 11.557827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092073 -0.000044830 0.000040188 2 6 0.000049080 -0.000055175 0.000027974 3 6 0.000097445 -0.000007164 -0.000164008 4 6 -0.000092845 0.000096127 0.000089931 5 6 -0.000005953 -0.000027944 -0.000016184 6 6 0.000034702 0.000009195 0.000008613 7 1 0.000042019 0.000037885 0.000058065 8 1 -0.000003439 -0.000018364 0.000004341 9 1 -0.000014246 -0.000001767 -0.000012948 10 1 -0.000019147 0.000013952 -0.000015390 11 1 -0.000019921 0.000011320 0.000011060 12 1 0.000000288 -0.000001416 -0.000014730 13 1 -0.000008151 -0.000018216 -0.000000116 14 1 0.000032240 0.000006395 -0.000016798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164008 RMS 0.000047286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154507 RMS 0.000030233 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 --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02787 0.02791 0.03875 0.03981 0.04101 Eigenvalues --- 0.04375 0.08617 0.08800 0.08940 0.10583 Eigenvalues --- 0.11122 0.11386 0.11609 0.11654 0.17004 Eigenvalues --- 0.17823 0.18752 0.31563 0.31684 0.32068 Eigenvalues --- 0.33179 0.35410 0.35655 0.36375 0.36810 Eigenvalues --- 0.40684 0.44340 0.46921 0.50500 0.72823 Eigenvalues --- 0.79615 Angle between quadratic step and forces= 71.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043254 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53755 -0.00007 0.00000 -0.00008 -0.00008 2.53747 R2 2.80298 0.00004 0.00000 0.00011 0.00011 2.80309 R3 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R4 2.73930 -0.00012 0.00000 -0.00019 -0.00019 2.73911 R5 2.07821 -0.00001 0.00000 0.00000 0.00000 2.07821 R6 2.53767 -0.00015 0.00000 -0.00020 -0.00020 2.53747 R7 2.07832 -0.00005 0.00000 -0.00010 -0.00010 2.07821 R8 2.80312 -0.00002 0.00000 -0.00002 -0.00002 2.80309 R9 2.07925 -0.00002 0.00000 -0.00003 -0.00003 2.07922 R10 2.87334 0.00000 0.00000 0.00007 0.00007 2.87341 R11 2.12301 -0.00001 0.00000 -0.00003 -0.00003 2.12297 R12 2.12798 0.00001 0.00000 0.00000 0.00000 2.12798 R13 2.12800 -0.00001 0.00000 -0.00002 -0.00002 2.12798 R14 2.12292 0.00003 0.00000 0.00005 0.00005 2.12297 A1 2.13833 0.00000 0.00000 0.00001 0.00001 2.13834 A2 2.12349 -0.00001 0.00000 -0.00010 -0.00010 2.12339 A3 2.02084 0.00002 0.00000 0.00010 0.00010 2.02094 A4 2.10346 0.00001 0.00000 -0.00002 -0.00002 2.10345 A5 2.12909 0.00002 0.00000 0.00014 0.00014 2.12923 A6 2.05063 -0.00002 0.00000 -0.00012 -0.00012 2.05051 A7 2.10338 0.00004 0.00000 0.00007 0.00007 2.10345 A8 2.05065 -0.00003 0.00000 -0.00014 -0.00014 2.05051 A9 2.12916 -0.00001 0.00000 0.00008 0.00007 2.12923 A10 2.13836 0.00002 0.00000 -0.00002 -0.00002 2.13834 A11 2.12351 -0.00003 0.00000 -0.00013 -0.00013 2.12339 A12 2.02081 0.00001 0.00000 0.00013 0.00013 2.02094 A13 2.00065 -0.00002 0.00000 -0.00016 -0.00016 2.00049 A14 1.90872 0.00001 0.00000 -0.00010 -0.00010 1.90862 A15 1.87906 0.00000 0.00000 0.00012 0.00012 1.87918 A16 1.90016 -0.00001 0.00000 -0.00013 -0.00013 1.90004 A17 1.90847 0.00001 0.00000 0.00009 0.00009 1.90856 A18 1.86181 0.00001 0.00000 0.00021 0.00021 1.86201 A19 2.00063 -0.00004 0.00000 -0.00013 -0.00013 2.00049 A20 1.87921 0.00001 0.00000 -0.00004 -0.00004 1.87918 A21 1.90841 0.00003 0.00000 0.00021 0.00021 1.90862 A22 1.90874 0.00000 0.00000 -0.00018 -0.00018 1.90856 A23 1.90001 0.00001 0.00000 0.00003 0.00003 1.90004 A24 1.86189 0.00000 0.00000 0.00012 0.00012 1.86201 D1 -0.02916 0.00000 0.00000 0.00022 0.00022 -0.02894 D2 3.11351 -0.00001 0.00000 0.00005 0.00005 3.11357 D3 -3.13422 -0.00001 0.00000 -0.00010 -0.00010 -3.13432 D4 0.00846 -0.00001 0.00000 -0.00027 -0.00027 0.00819 D5 0.31464 -0.00001 0.00000 0.00007 0.00007 0.31471 D6 -1.81338 0.00001 0.00000 0.00041 0.00041 -1.81297 D7 2.45333 -0.00001 0.00000 0.00018 0.00018 2.45350 D8 -2.86148 -0.00001 0.00000 0.00036 0.00036 -2.86112 D9 1.29368 0.00002 0.00000 0.00071 0.00071 1.29439 D10 -0.72280 0.00000 0.00000 0.00047 0.00047 -0.72233 D11 -0.12952 0.00001 0.00000 0.00017 0.00017 -0.12935 D12 3.01306 -0.00003 0.00000 -0.00169 -0.00169 3.01137 D13 3.01104 0.00002 0.00000 0.00033 0.00033 3.01137 D14 -0.12957 -0.00003 0.00000 -0.00153 -0.00153 -0.13110 D15 -0.02805 -0.00002 0.00000 -0.00090 -0.00090 -0.02894 D16 -3.13407 -0.00001 0.00000 -0.00025 -0.00025 -3.13432 D17 3.11251 0.00002 0.00000 0.00106 0.00106 3.11356 D18 0.00649 0.00003 0.00000 0.00170 0.00170 0.00819 D19 0.31357 0.00002 0.00000 0.00114 0.00114 0.31471 D20 2.45272 0.00000 0.00000 0.00078 0.00078 2.45350 D21 -1.81400 0.00001 0.00000 0.00104 0.00104 -1.81297 D22 -2.86165 0.00001 0.00000 0.00053 0.00053 -2.86112 D23 -0.72250 -0.00001 0.00000 0.00017 0.00017 -0.72233 D24 1.29396 0.00000 0.00000 0.00043 0.00043 1.29439 D25 -0.43431 0.00001 0.00000 -0.00067 -0.00067 -0.43498 D26 1.67754 -0.00001 0.00000 -0.00094 -0.00094 1.67660 D27 -2.57754 -0.00001 0.00000 -0.00088 -0.00088 -2.57841 D28 -2.57809 0.00002 0.00000 -0.00033 -0.00033 -2.57841 D29 -0.46623 0.00001 0.00000 -0.00060 -0.00060 -0.46683 D30 1.56188 0.00001 0.00000 -0.00054 -0.00054 1.56134 D31 1.67715 0.00001 0.00000 -0.00055 -0.00055 1.67660 D32 -2.49417 -0.00001 0.00000 -0.00082 -0.00082 -2.49500 D33 -0.46607 0.00000 0.00000 -0.00076 -0.00076 -0.46683 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.815005D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4496 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3429 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4833 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5171 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6668 -DE/DX = 0.0 ! ! A3 A(6,1,9) 115.7856 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5197 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.988 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4923 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5147 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.4935 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9917 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.519 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6684 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7836 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6288 -DE/DX = 0.0 ! ! A14 A(4,5,11) 109.3619 -DE/DX = 0.0 ! ! A15 A(4,5,12) 107.662 -DE/DX = 0.0 ! ! A16 A(6,5,11) 108.8714 -DE/DX = 0.0 ! ! A17 A(6,5,12) 109.3474 -DE/DX = 0.0 ! ! A18 A(11,5,12) 106.6737 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.6274 -DE/DX = 0.0 ! ! A20 A(1,6,13) 107.671 -DE/DX = 0.0 ! ! A21 A(1,6,14) 109.3437 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.3629 -DE/DX = 0.0 ! ! A23 A(5,6,14) 108.8623 -DE/DX = 0.0 ! ! A24 A(13,6,14) 106.6786 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6706 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.3913 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.5774 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.4845 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 18.0277 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -103.8989 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 140.5652 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -163.9508 -DE/DX = 0.0 ! ! D9 D(9,1,6,13) 74.1226 -DE/DX = 0.0 ! ! D10 D(9,1,6,14) -41.4133 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -7.4212 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 172.6356 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 172.5196 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -7.4236 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.607 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.5687 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) 178.3337 -DE/DX = 0.0 ! ! D18 D(7,3,4,10) 0.3719 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 17.9662 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 140.5305 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -103.9348 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -163.9603 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -41.396 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) 74.1387 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -24.8844 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 96.1161 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) -147.6819 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -147.7135 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -26.713 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) 89.4889 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 96.0939 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -142.9056 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -26.7037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RAM1|ZDO|C6H8|MM5713|25-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.11733171,1.40817221,-0.0382496|C,-1.27200021, 0.72296374,-0.05785342|C,-1.27261821,-0.72195055,0.05828312|C,-0.11847 721,-1.40813947,0.03789895|C,1.19854048,-0.74833511,-0.13655439|C,1.19 906495,0.74741725,0.13669499|H,-2.24641845,-1.22261435,0.1612569|H,-2. 2452495,1.22430913,-0.16213734|H,-0.09531182,2.5053291,-0.11809708|H,- 0.09728463,-2.50533769,0.11758371|H,1.95347354,-1.24052942,0.53423236| H,1.53643196,-0.9344215,-1.19450159|H,1.53706741,0.93357022,1.19460761 |H,1.95422295,1.23892611,-0.5342625||Version=EM64W-G09RevD.01|State=1- A|HF=0.0277115|RMSD=4.822e-010|RMSF=4.729e-005|ZeroPoint=0.1247885|The 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 19:05:59 2016.