Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4508. 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 29-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_T S_FREEZE_1_OPT+FRQ2.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) freq am1 geom=connectivity -------------------------------------------------- 1/5=1,14=-1,18=120,26=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=1/1,2,3; 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; 1/5=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.53997 -0.70372 -0.22837 H 2.09481 -1.22877 0.54477 H 1.4808 -1.23047 -1.17505 C 1.53999 0.7037 -0.22832 H 2.09483 1.22867 0.54489 H 1.4809 1.23052 -1.17496 H -1.893 -1.21436 -1.05435 H -1.89299 1.21435 -1.05438 C -1.32431 -0.69598 -0.28377 C -1.32431 0.69599 -0.28379 H -0.36706 -2.50856 0.37301 H -0.14166 -1.07753 1.47619 H -0.36703 2.50857 0.37296 H -0.14167 1.07757 1.47617 C -0.41134 -1.42756 0.4847 C -0.41133 1.42757 0.48467 Add virtual bond connecting atoms C15 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 15 D B 4 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.085 estimate D2E/DX2 ! ! R3 R(1,4) 1.4074 estimate D2E/DX2 ! ! R4 R(1,15) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0869 estimate D2E/DX2 ! ! R6 R(4,6) 1.085 estimate D2E/DX2 ! ! R7 R(4,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R8 R(7,9) 1.089 estimate D2E/DX2 ! ! R9 R(8,10) 1.089 estimate D2E/DX2 ! ! R10 R(9,10) 1.392 estimate D2E/DX2 ! ! R11 R(9,15) 1.3997 estimate D2E/DX2 ! ! R12 R(10,16) 1.3997 estimate D2E/DX2 ! ! R13 R(11,15) 1.0877 estimate D2E/DX2 ! ! R14 R(12,15) 1.0855 estimate D2E/DX2 ! ! R15 R(13,16) 1.0877 estimate D2E/DX2 ! ! R16 R(14,16) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.4552 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.885 estimate D2E/DX2 ! ! A3 A(2,1,15) 93.6283 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.047 estimate D2E/DX2 ! ! A5 A(3,1,15) 94.2842 estimate D2E/DX2 ! ! A6 A(4,1,15) 109.2092 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.8845 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.047 estimate D2E/DX2 ! ! A9 A(1,4,16) 109.2099 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.455 estimate D2E/DX2 ! ! A11 A(5,4,16) 93.6294 estimate D2E/DX2 ! ! A12 A(6,4,16) 94.2838 estimate D2E/DX2 ! ! A13 A(7,9,10) 118.425 estimate D2E/DX2 ! ! A14 A(7,9,15) 118.7053 estimate D2E/DX2 ! ! A15 A(10,9,15) 121.5105 estimate D2E/DX2 ! ! A16 A(8,10,9) 118.425 estimate D2E/DX2 ! ! A17 A(8,10,16) 118.7054 estimate D2E/DX2 ! ! A18 A(9,10,16) 121.5104 estimate D2E/DX2 ! ! A19 A(1,15,9) 103.2151 estimate D2E/DX2 ! ! A20 A(1,15,11) 104.9285 estimate D2E/DX2 ! ! A21 A(1,15,12) 88.258 estimate D2E/DX2 ! ! A22 A(9,15,11) 119.3164 estimate D2E/DX2 ! ! A23 A(9,15,12) 119.668 estimate D2E/DX2 ! ! A24 A(11,15,12) 113.8388 estimate D2E/DX2 ! ! A25 A(4,16,10) 103.2161 estimate D2E/DX2 ! ! A26 A(4,16,13) 104.9278 estimate D2E/DX2 ! ! A27 A(4,16,14) 88.2573 estimate D2E/DX2 ! ! A28 A(10,16,13) 119.3165 estimate D2E/DX2 ! ! A29 A(10,16,14) 119.668 estimate D2E/DX2 ! ! A30 A(13,16,14) 113.8389 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0022 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 147.9075 estimate D2E/DX2 ! ! D3 D(2,1,4,16) -105.5939 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -147.9133 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -0.0037 estimate D2E/DX2 ! ! D6 D(3,1,4,16) 106.495 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 105.5879 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -106.5024 estimate D2E/DX2 ! ! D9 D(15,1,4,16) -0.0037 estimate D2E/DX2 ! ! D10 D(2,1,15,9) 171.7559 estimate D2E/DX2 ! ! D11 D(2,1,15,11) -62.5734 estimate D2E/DX2 ! ! D12 D(2,1,15,12) 51.6545 estimate D2E/DX2 ! ! D13 D(3,1,15,9) -73.3637 estimate D2E/DX2 ! ! D14 D(3,1,15,11) 52.3071 estimate D2E/DX2 ! ! D15 D(3,1,15,12) 166.5349 estimate D2E/DX2 ! ! D16 D(4,1,15,9) 49.4354 estimate D2E/DX2 ! ! D17 D(4,1,15,11) 175.1061 estimate D2E/DX2 ! ! D18 D(4,1,15,12) -70.666 estimate D2E/DX2 ! ! D19 D(1,4,16,10) -49.4288 estimate D2E/DX2 ! ! D20 D(1,4,16,13) -175.0999 estimate D2E/DX2 ! ! D21 D(1,4,16,14) 70.6724 estimate D2E/DX2 ! ! D22 D(5,4,16,10) -171.7494 estimate D2E/DX2 ! ! D23 D(5,4,16,13) 62.5795 estimate D2E/DX2 ! ! D24 D(5,4,16,14) -51.6482 estimate D2E/DX2 ! ! D25 D(6,4,16,10) 73.3703 estimate D2E/DX2 ! ! D26 D(6,4,16,13) -52.3007 estimate D2E/DX2 ! ! D27 D(6,4,16,14) -166.5285 estimate D2E/DX2 ! ! D28 D(7,9,10,8) -0.0002 estimate D2E/DX2 ! ! D29 D(7,9,10,16) -166.5154 estimate D2E/DX2 ! ! D30 D(15,9,10,8) 166.5147 estimate D2E/DX2 ! ! D31 D(15,9,10,16) -0.0005 estimate D2E/DX2 ! ! D32 D(7,9,15,1) 109.1885 estimate D2E/DX2 ! ! D33 D(7,9,15,11) -6.6194 estimate D2E/DX2 ! ! D34 D(7,9,15,12) -155.1972 estimate D2E/DX2 ! ! D35 D(10,9,15,1) -57.2898 estimate D2E/DX2 ! ! D36 D(10,9,15,11) -173.0977 estimate D2E/DX2 ! ! D37 D(10,9,15,12) 38.3246 estimate D2E/DX2 ! ! D38 D(8,10,16,4) -109.1896 estimate D2E/DX2 ! ! D39 D(8,10,16,13) 6.6183 estimate D2E/DX2 ! ! D40 D(8,10,16,14) 155.1964 estimate D2E/DX2 ! ! D41 D(9,10,16,4) 57.289 estimate D2E/DX2 ! ! D42 D(9,10,16,13) 173.0969 estimate D2E/DX2 ! ! D43 D(9,10,16,14) -38.3251 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539970 -0.703721 -0.228369 2 1 0 2.094813 -1.228773 0.544772 3 1 0 1.480803 -1.230468 -1.175049 4 6 0 1.539992 0.703702 -0.228317 5 1 0 2.094826 1.228671 0.544889 6 1 0 1.480902 1.230522 -1.174961 7 1 0 -1.893000 -1.214355 -1.054346 8 1 0 -1.892987 1.214349 -1.054375 9 6 0 -1.324312 -0.695981 -0.283773 10 6 0 -1.324306 0.695987 -0.283789 11 1 0 -0.367058 -2.508560 0.373014 12 1 0 -0.141657 -1.077528 1.476185 13 1 0 -0.367030 2.508570 0.372957 14 1 0 -0.141670 1.077565 1.476173 15 6 0 -0.411337 -1.427557 0.484698 16 6 0 -0.411331 1.427571 0.484673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086866 0.000000 3 H 1.084973 1.826142 0.000000 4 C 1.407423 2.154055 2.154256 0.000000 5 H 2.154050 2.457444 3.063099 1.086867 0.000000 6 H 2.154257 3.063087 2.460990 1.084973 1.826141 7 H 3.567670 4.296515 3.376000 4.018296 4.942538 8 H 4.018267 4.942536 4.168231 3.567699 4.296569 9 C 2.864828 3.558198 2.991441 3.188483 4.010171 10 C 3.188468 4.010186 3.517699 2.864845 3.558219 11 H 2.693671 2.779958 2.728481 3.783790 4.478539 12 H 2.423449 2.427386 3.112043 2.984301 3.344805 13 H 3.783789 4.478607 4.448732 2.693661 2.780007 14 H 2.984352 3.344930 3.871487 2.423437 2.427352 15 C 2.200000 2.514739 2.524638 2.976296 3.652400 16 C 2.976308 3.652469 3.660604 2.200001 2.514758 6 7 8 9 10 6 H 0.000000 7 H 4.168355 0.000000 8 H 3.376082 2.428704 0.000000 9 C 3.517791 1.088991 2.136956 0.000000 10 C 2.991506 2.136955 1.088990 1.391968 0.000000 11 H 4.448811 2.457808 4.269186 2.152475 3.408348 12 H 3.871481 3.080505 3.837133 2.154461 2.764330 13 H 2.728426 4.269186 2.457810 3.408347 2.152475 14 H 3.112017 3.837132 3.080502 2.764329 2.154460 15 C 3.660658 2.146960 3.397602 1.399741 2.435883 16 C 2.524630 3.397601 2.146960 2.435881 1.399740 11 12 13 14 15 11 H 0.000000 12 H 1.820891 0.000000 13 H 5.017130 3.758724 0.000000 14 H 3.758730 2.155093 1.820892 0.000000 15 C 1.087659 1.085493 3.937962 2.707652 0.000000 16 C 3.937963 2.707645 1.087659 1.085492 2.855128 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.539971 -0.703720 -0.228369 2 1 0 2.094814 -1.228771 0.544772 3 1 0 1.480804 -1.230467 -1.175049 4 6 0 1.539991 0.703703 -0.228317 5 1 0 2.094825 1.228673 0.544889 6 1 0 1.480901 1.230523 -1.174961 7 1 0 -1.892999 -1.214357 -1.054346 8 1 0 -1.892988 1.214347 -1.054375 9 6 0 -1.324311 -0.695982 -0.283773 10 6 0 -1.324307 0.695986 -0.283789 11 1 0 -0.367056 -2.508560 0.373014 12 1 0 -0.141656 -1.077528 1.476185 13 1 0 -0.367032 2.508570 0.372957 14 1 0 -0.141671 1.077565 1.476173 15 6 0 -0.411336 -1.427557 0.484698 16 6 0 -0.411332 1.427571 0.484673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3722891 3.5361331 2.2934451 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6110217206 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.120433593206 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0056 ********************************************************************** 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) Virtual (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 -- -1.34653 -1.17493 -1.09785 -0.89683 -0.81462 Alpha occ. eigenvalues -- -0.68938 -0.61555 -0.57862 -0.53164 -0.51004 Alpha occ. eigenvalues -- -0.49655 -0.46186 -0.45401 -0.44131 -0.42906 Alpha occ. eigenvalues -- -0.32702 -0.32107 Alpha virt. eigenvalues -- 0.01723 0.02774 0.10152 0.15618 0.15872 Alpha virt. eigenvalues -- 0.16393 0.16668 0.17349 0.17538 0.18972 Alpha virt. eigenvalues -- 0.19030 0.19436 0.20331 0.20515 0.20611 Alpha virt. eigenvalues -- 0.21827 0.22194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206347 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897496 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894219 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206350 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897499 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894217 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880995 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.880995 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.157859 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.157861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899610 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893210 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 0.899610 0.000000 0.000000 0.000000 14 H 0.000000 0.893210 0.000000 0.000000 15 C 0.000000 0.000000 4.170262 0.000000 16 C 0.000000 0.000000 0.000000 4.170260 Mulliken charges: 1 1 C -0.206347 2 H 0.102504 3 H 0.105781 4 C -0.206350 5 H 0.102501 6 H 0.105783 7 H 0.119005 8 H 0.119005 9 C -0.157859 10 C -0.157861 11 H 0.100390 12 H 0.106790 13 H 0.100390 14 H 0.106790 15 C -0.170262 16 C -0.170260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001938 4 C 0.001934 9 C -0.038854 10 C -0.038855 15 C 0.036918 16 C 0.036920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5938 Y= 0.0000 Z= 0.0611 Tot= 0.5970 N-N= 1.406110217206D+02 E-N=-2.372429555595D+02 KE=-2.136447942655D+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 -0.002204497 0.039149062 0.000262447 2 1 -0.002368690 -0.005262306 0.009677520 3 1 -0.007853254 -0.005653092 -0.006913648 4 6 -0.002203193 -0.039149175 0.000260132 5 1 -0.002368899 0.005261584 0.009676910 6 1 -0.007854352 0.005654012 -0.006913571 7 1 -0.006372215 -0.004360229 -0.005256459 8 1 -0.006372037 0.004360152 -0.005256776 9 6 0.027228554 -0.013845177 0.012021499 10 6 0.027228269 0.013844715 0.012021369 11 1 0.004669926 -0.006809110 -0.004770681 12 1 0.007541167 0.005487643 0.007488047 13 1 0.004669719 0.006808758 -0.004770531 14 1 0.007540891 -0.005487501 0.007488656 15 6 -0.020641306 0.015124811 -0.012507766 16 6 -0.020640084 -0.015124145 -0.012507148 ------------------------------------------------------------------- Cartesian Forces: Max 0.039149175 RMS 0.012935752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030418869 RMS 0.006433719 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072768 RMS(Int)= 0.00014574 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538846 -0.704074 -0.228059 2 1 0 2.093558 -1.229194 0.545130 3 1 0 1.479444 -1.230905 -1.174678 4 6 0 1.539499 0.703397 -0.228225 5 1 0 2.094593 1.228220 0.544893 6 1 0 1.480575 1.230157 -1.174913 7 1 0 -1.892209 -1.214330 -1.054444 8 1 0 -1.892949 1.214387 -1.054447 9 6 0 -1.323634 -0.695760 -0.283920 10 6 0 -1.324156 0.696161 -0.283852 11 1 0 -0.365721 -2.508087 0.372562 12 1 0 -0.140515 -1.077081 1.475823 13 1 0 -0.367231 2.508767 0.373159 14 1 0 -0.141786 1.077688 1.476241 15 6 0 -0.410243 -1.427104 0.484347 16 6 0 -0.411453 1.427754 0.484764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086866 0.000000 3 H 1.084973 1.826164 0.000000 4 C 1.407470 2.154058 2.154275 0.000000 5 H 2.154082 2.457414 3.063107 1.086867 0.000000 6 H 2.154338 3.063119 2.461062 1.084973 1.826131 7 H 3.565868 4.294787 3.373837 4.017080 4.941510 8 H 4.017540 4.941859 4.167366 3.567275 4.296344 9 C 2.863037 3.556554 2.989494 3.187204 4.009103 10 C 3.187562 4.009361 3.516721 2.864204 3.557774 11 H 2.691206 2.777301 2.725762 3.782120 4.476922 12 H 2.421282 2.424956 3.110158 2.982672 3.343165 13 H 3.783774 4.478550 4.448725 2.693816 2.780265 14 H 2.983930 3.344463 3.871092 2.423224 2.427233 15 C 2.197555 2.512346 2.522256 2.974607 3.650838 16 C 2.975983 3.652136 3.660287 2.199832 2.514696 6 7 8 9 10 6 H 0.000000 7 H 4.167218 0.000000 8 H 3.375711 2.428716 0.000000 9 C 3.516619 1.088991 2.136935 0.000000 10 C 2.990930 2.136930 1.088990 1.391921 0.000000 11 H 4.447241 2.457706 4.269144 2.152462 3.408325 12 H 3.870101 3.080507 3.837202 2.154500 2.764390 13 H 2.728692 4.269082 2.457905 3.408145 2.152420 14 H 3.111900 3.836886 3.080527 2.764064 2.154412 15 C 3.659149 2.146946 3.397614 1.399779 2.435903 16 C 2.524548 3.397412 2.146981 2.435623 1.399652 11 12 13 14 15 11 H 0.000000 12 H 1.820901 0.000000 13 H 5.016855 3.758402 0.000000 14 H 3.758462 2.154769 1.820881 0.000000 15 C 1.087659 1.085493 3.937677 2.707380 0.000000 16 C 3.937705 2.707361 1.087659 1.085492 2.854858 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.540399 -0.700588 -0.228294 2 1 0 2.096511 -1.224283 0.544856 3 1 0 1.481992 -1.227724 -1.174804 4 6 0 1.537791 0.706880 -0.228710 5 1 0 2.091852 1.233126 0.544182 6 1 0 1.477421 1.233334 -1.175477 7 1 0 -1.889662 -1.218939 -1.053769 8 1 0 -1.896029 1.209769 -1.054204 9 6 0 -1.322106 -0.698916 -0.283473 10 6 0 -1.325853 0.693000 -0.283653 11 1 0 -0.359840 -2.508901 0.373103 12 1 0 -0.137687 -1.077181 1.476056 13 1 0 -0.372974 2.507936 0.372807 14 1 0 -0.143950 1.077579 1.476091 15 6 0 -0.406840 -1.428005 0.484707 16 6 0 -0.414664 1.426843 0.484616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728749 3.5390085 2.2947281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6268643769 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 -0.000108 -0.001155 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.120370067821 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0056 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 -0.002338286 0.038872208 0.000276941 2 1 -0.002278196 -0.005250785 0.009656027 3 1 -0.007772434 -0.005639173 -0.006951949 4 6 -0.002423472 -0.038840509 0.000340532 5 1 -0.002331793 0.005255768 0.009661521 6 1 -0.007815634 0.005642714 -0.006923854 7 1 -0.006384085 -0.004365137 -0.005246064 8 1 -0.006382399 0.004364277 -0.005243915 9 6 0.027046172 -0.013614877 0.011887593 10 6 0.027056856 0.013550278 0.011891026 11 1 0.004647193 -0.006821955 -0.004757828 12 1 0.007442172 0.005464072 0.007558743 13 1 0.004666045 0.006813733 -0.004764778 14 1 0.007502915 -0.005472537 0.007515271 15 6 -0.020377671 0.015090981 -0.012448061 16 6 -0.020257382 -0.015049058 -0.012451206 ------------------------------------------------------------------- Cartesian Forces: Max 0.038872208 RMS 0.012838279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030184635 RMS 0.006398010 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072768 RMS(Int)= 0.00014574 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539477 -0.703416 -0.228277 2 1 0 2.094580 -1.228321 0.544776 3 1 0 1.480476 -1.230103 -1.175001 4 6 0 1.538868 0.704055 -0.228007 5 1 0 2.093571 1.229092 0.545247 6 1 0 1.479543 1.230959 -1.174590 7 1 0 -1.892962 -1.214393 -1.054418 8 1 0 -1.892196 1.214324 -1.054473 9 6 0 -1.324162 -0.696155 -0.283836 10 6 0 -1.323628 0.695766 -0.283936 11 1 0 -0.367259 -2.508757 0.373216 12 1 0 -0.141773 -1.077651 1.476253 13 1 0 -0.365693 2.508097 0.372505 14 1 0 -0.140528 1.077118 1.475812 15 6 0 -0.411459 -1.427740 0.484789 16 6 0 -0.410237 1.427118 0.484322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086866 0.000000 3 H 1.084973 1.826132 0.000000 4 C 1.407470 2.154086 2.154338 0.000000 5 H 2.154053 2.457414 3.063131 1.086867 0.000000 6 H 2.154276 3.063095 2.461062 1.084973 1.826163 7 H 3.567246 4.296290 3.375629 4.017568 4.941861 8 H 4.017052 4.941508 4.167093 3.565898 4.294841 9 C 2.864187 3.557752 2.990865 3.187577 4.009346 10 C 3.187189 4.009117 3.516528 2.863055 3.556575 11 H 2.693825 2.780216 2.728747 3.783775 4.478482 12 H 2.423236 2.427267 3.111926 2.983879 3.344338 13 H 3.782119 4.476991 4.447162 2.691197 2.777350 14 H 2.982723 3.343290 3.870107 2.421270 2.424922 15 C 2.199832 2.514677 2.524556 2.975971 3.652066 16 C 2.974619 3.650908 3.659095 2.197555 2.512366 6 7 8 9 10 6 H 0.000000 7 H 4.167490 0.000000 8 H 3.373919 2.428716 0.000000 9 C 3.516813 1.088991 2.136930 0.000000 10 C 2.989559 2.136935 1.088990 1.391921 0.000000 11 H 4.448804 2.457903 4.269082 2.152419 3.408146 12 H 3.871087 3.080529 3.836887 2.154414 2.764065 13 H 2.725708 4.269144 2.457708 3.408324 2.152463 14 H 3.110133 3.837201 3.080504 2.764389 2.154499 15 C 3.660342 2.146981 3.397412 1.399653 2.435624 16 C 2.522248 3.397613 2.146946 2.435901 1.399778 11 12 13 14 15 11 H 0.000000 12 H 1.820880 0.000000 13 H 5.016855 3.758455 0.000000 14 H 3.758408 2.154769 1.820902 0.000000 15 C 1.087659 1.085493 3.937704 2.707368 0.000000 16 C 3.937678 2.707373 1.087659 1.085492 2.854858 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.537770 -0.706897 -0.228762 2 1 0 2.091841 -1.233225 0.544065 3 1 0 1.477324 -1.233277 -1.175565 4 6 0 1.540420 0.700571 -0.228242 5 1 0 2.096521 1.224185 0.544973 6 1 0 1.482090 1.227780 -1.174717 7 1 0 -1.896040 -1.209778 -1.054175 8 1 0 -1.889651 1.218930 -1.053798 9 6 0 -1.325858 -0.692996 -0.283637 10 6 0 -1.322101 0.698920 -0.283489 11 1 0 -0.372998 -2.507926 0.372865 12 1 0 -0.143935 -1.077542 1.476103 13 1 0 -0.359816 2.508911 0.373046 14 1 0 -0.137702 1.077218 1.476044 15 6 0 -0.414668 -1.426829 0.484641 16 6 0 -0.406836 1.428018 0.484681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728749 3.5390085 2.2947281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6268644406 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000165 0.000000 0.002311 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.120370068092 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0056 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 -0.002424787 0.038840395 0.000342844 2 1 -0.002331578 -0.005256487 0.009662127 3 1 -0.007814539 -0.005641794 -0.006923931 4 6 -0.002336973 -0.038872323 0.000274634 5 1 -0.002278414 0.005250063 0.009655423 6 1 -0.007773524 0.005640092 -0.006951872 7 1 -0.006382574 -0.004364353 -0.005243598 8 1 -0.006383909 0.004365060 -0.005246380 9 6 0.027057137 -0.013550734 0.011891147 10 6 0.027045888 0.013614413 0.011887470 11 1 0.004666254 -0.006814085 -0.004764929 12 1 0.007503192 0.005472679 0.007514664 13 1 0.004646982 0.006821603 -0.004757678 14 1 0.007441891 -0.005463927 0.007559351 15 6 -0.020258599 0.015049717 -0.012451826 16 6 -0.020376446 -0.015090319 -0.012447447 ------------------------------------------------------------------- Cartesian Forces: Max 0.038872323 RMS 0.012838278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030184636 RMS 0.006398009 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.07799 0.00825 0.01375 0.02168 0.02211 Eigenvalues --- 0.02416 0.02556 0.03720 0.04810 0.04909 Eigenvalues --- 0.05193 0.05219 0.05700 0.06913 0.07578 Eigenvalues --- 0.07706 0.08053 0.08399 0.08859 0.08977 Eigenvalues --- 0.09310 0.10367 0.11444 0.15475 0.15705 Eigenvalues --- 0.19898 0.20322 0.20943 0.34930 0.34930 Eigenvalues --- 0.35085 0.35086 0.35184 0.35184 0.35345 Eigenvalues --- 0.35353 0.35406 0.35409 0.41308 0.42289 Eigenvalues --- 0.45978 0.48969 Eigenvectors required to have negative eigenvalues: R4 R7 R3 D2 D4 1 -0.64713 -0.63137 0.14056 -0.12476 0.12471 R11 R12 D43 D37 D40 1 0.11494 0.11434 -0.11366 0.11078 -0.10084 RFO step: Lambda0=7.511241266D-06 Lambda=-1.27200101D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04158070 RMS(Int)= 0.00084054 Iteration 2 RMS(Cart)= 0.00067065 RMS(Int)= 0.00057939 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00057939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 0.00822 0.00000 0.02335 0.02335 2.07723 R2 2.05030 0.00921 0.00000 0.02572 0.02572 2.07603 R3 2.65964 -0.03042 0.00000 -0.05200 -0.05191 2.60773 R4 4.15740 -0.01272 0.00000 -0.04839 -0.04838 4.10902 R5 2.05388 0.00822 0.00000 0.02367 0.02367 2.07755 R6 2.05030 0.00921 0.00000 0.02605 0.02605 2.07635 R7 4.15740 -0.01272 0.00000 -0.06711 -0.06706 4.09034 R8 2.05789 0.00912 0.00000 0.02516 0.02516 2.08306 R9 2.05789 0.00912 0.00000 0.02520 0.02520 2.08310 R10 2.63044 0.00659 0.00000 0.00451 0.00441 2.63485 R11 2.64513 -0.02339 0.00000 -0.03843 -0.03847 2.60666 R12 2.64513 -0.02339 0.00000 -0.03806 -0.03812 2.60701 R13 2.05538 0.00745 0.00000 0.02093 0.02093 2.07631 R14 2.05128 0.01048 0.00000 0.02988 0.02988 2.08116 R15 2.05538 0.00745 0.00000 0.02105 0.02105 2.07642 R16 2.05128 0.01048 0.00000 0.03019 0.03019 2.08147 A1 1.99762 0.00071 0.00000 0.01799 0.01618 2.01380 A2 2.07494 0.00077 0.00000 0.00879 0.00800 2.08294 A3 1.63412 -0.00459 0.00000 -0.04141 -0.04114 1.59298 A4 2.07776 0.00176 0.00000 0.01464 0.01406 2.09182 A5 1.64557 -0.00446 0.00000 -0.03804 -0.03772 1.60785 A6 1.90606 0.00266 0.00000 0.00160 0.00138 1.90744 A7 2.07493 0.00077 0.00000 0.00794 0.00727 2.08219 A8 2.07776 0.00176 0.00000 0.01378 0.01328 2.09104 A9 1.90607 0.00266 0.00000 0.00434 0.00414 1.91021 A10 1.99762 0.00071 0.00000 0.01774 0.01603 2.01365 A11 1.63414 -0.00459 0.00000 -0.04093 -0.04071 1.59344 A12 1.64556 -0.00446 0.00000 -0.03765 -0.03736 1.60820 A13 2.06691 -0.00009 0.00000 0.00677 0.00649 2.07340 A14 2.07180 0.00040 0.00000 0.00957 0.00935 2.08115 A15 2.12076 0.00000 0.00000 -0.00692 -0.00737 2.11339 A16 2.06691 -0.00009 0.00000 0.00713 0.00688 2.07378 A17 2.07180 0.00040 0.00000 0.00918 0.00896 2.08076 A18 2.12076 0.00000 0.00000 -0.00694 -0.00741 2.11335 A19 1.80144 -0.00533 0.00000 -0.04018 -0.04053 1.76092 A20 1.83135 -0.00134 0.00000 -0.03223 -0.03218 1.79917 A21 1.54039 -0.00130 0.00000 -0.01654 -0.01600 1.52439 A22 2.08246 0.00137 0.00000 0.00555 0.00333 2.08580 A23 2.08860 0.00236 0.00000 0.02447 0.02323 2.11183 A24 1.98686 0.00061 0.00000 0.01877 0.01749 2.00435 A25 1.80146 -0.00533 0.00000 -0.03652 -0.03692 1.76454 A26 1.83134 -0.00134 0.00000 -0.03453 -0.03453 1.79681 A27 1.54038 -0.00130 0.00000 -0.01336 -0.01284 1.52754 A28 2.08247 0.00137 0.00000 0.00450 0.00241 2.08487 A29 2.08860 0.00236 0.00000 0.02336 0.02231 2.11091 A30 1.98686 0.00061 0.00000 0.01857 0.01742 2.00428 D1 -0.00004 0.00000 0.00000 0.00192 0.00194 0.00191 D2 2.58147 0.00645 0.00000 0.08341 0.08379 2.66527 D3 -1.84296 0.00357 0.00000 0.04621 0.04644 -1.79652 D4 -2.58157 -0.00645 0.00000 -0.08346 -0.08384 -2.66542 D5 -0.00006 0.00000 0.00000 -0.00197 -0.00199 -0.00206 D6 1.85869 -0.00287 0.00000 -0.03917 -0.03935 1.81934 D7 1.84286 -0.00357 0.00000 -0.04436 -0.04454 1.79831 D8 -1.85882 0.00288 0.00000 0.03713 0.03730 -1.82151 D9 -0.00007 0.00000 0.00000 -0.00007 -0.00005 -0.00012 D10 2.99771 0.00146 0.00000 0.02313 0.02266 3.02037 D11 -1.09211 -0.00027 0.00000 -0.00597 -0.00592 -1.09803 D12 0.90154 -0.00011 0.00000 0.00611 0.00573 0.90728 D13 -1.28044 0.00119 0.00000 0.03265 0.03278 -1.24766 D14 0.91293 -0.00054 0.00000 0.00354 0.00419 0.91712 D15 2.90658 -0.00038 0.00000 0.01562 0.01585 2.92243 D16 0.86281 0.00190 0.00000 0.03172 0.03160 0.89441 D17 3.05618 0.00017 0.00000 0.00261 0.00302 3.05920 D18 -1.23335 0.00033 0.00000 0.01470 0.01467 -1.21868 D19 -0.86270 -0.00190 0.00000 -0.03219 -0.03202 -0.89472 D20 -3.05607 -0.00017 0.00000 -0.00259 -0.00298 -3.05905 D21 1.23347 -0.00033 0.00000 -0.01517 -0.01517 1.21830 D22 -2.99759 -0.00146 0.00000 -0.02367 -0.02314 -3.02074 D23 1.09222 0.00027 0.00000 0.00593 0.00590 1.09811 D24 -0.90143 0.00011 0.00000 -0.00665 -0.00629 -0.90772 D25 1.28055 -0.00119 0.00000 -0.03305 -0.03314 1.24741 D26 -0.91282 0.00054 0.00000 -0.00345 -0.00410 -0.91692 D27 -2.90647 0.00038 0.00000 -0.01603 -0.01629 -2.92276 D28 0.00000 0.00000 0.00000 0.00058 0.00061 0.00061 D29 -2.90624 -0.00154 0.00000 -0.04646 -0.04624 -2.95248 D30 2.90623 0.00154 0.00000 0.04795 0.04778 2.95401 D31 -0.00001 0.00000 0.00000 0.00091 0.00093 0.00092 D32 1.90570 0.00040 0.00000 0.01421 0.01467 1.92037 D33 -0.11553 0.00529 0.00000 0.08162 0.08198 -0.03355 D34 -2.70870 -0.00363 0.00000 -0.02223 -0.02276 -2.73146 D35 -0.99990 -0.00109 0.00000 -0.03292 -0.03232 -1.03222 D36 -3.02112 0.00380 0.00000 0.03450 0.03499 -2.98614 D37 0.66889 -0.00511 0.00000 -0.06935 -0.06975 0.59914 D38 -1.90572 -0.00040 0.00000 -0.01108 -0.01146 -1.91718 D39 0.11551 -0.00529 0.00000 -0.07927 -0.07958 0.03593 D40 2.70869 0.00363 0.00000 0.01970 0.02021 2.72890 D41 0.99988 0.00109 0.00000 0.03581 0.03529 1.03517 D42 3.02111 -0.00380 0.00000 -0.03238 -0.03283 2.98828 D43 -0.66890 0.00511 0.00000 0.06659 0.06696 -0.60194 Item Value Threshold Converged? Maximum Force 0.030418 0.000450 NO RMS Force 0.006434 0.000300 NO Maximum Displacement 0.158801 0.001800 NO RMS Displacement 0.041746 0.001200 NO Predicted change in Energy=-6.980718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508735 -0.688445 -0.232475 2 1 0 2.042889 -1.226684 0.563306 3 1 0 1.399735 -1.234789 -1.179321 4 6 0 1.506084 0.691506 -0.231441 5 1 0 2.039994 1.229976 0.564585 6 1 0 1.396868 1.238194 -1.178265 7 1 0 -1.854772 -1.228320 -1.074825 8 1 0 -1.851469 1.228341 -1.075605 9 6 0 -1.276873 -0.697788 -0.300455 10 6 0 -1.274796 0.696513 -0.301182 11 1 0 -0.326945 -2.499552 0.373449 12 1 0 -0.112193 -1.036110 1.491023 13 1 0 -0.320886 2.496489 0.370755 14 1 0 -0.109917 1.033650 1.490085 15 6 0 -0.407456 -1.410924 0.498449 16 6 0 -0.402381 1.407935 0.496302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099222 0.000000 3 H 1.098585 1.857541 0.000000 4 C 1.379954 2.144583 2.149511 0.000000 5 H 2.144266 2.456662 3.086455 1.099393 0.000000 6 H 2.149178 3.086428 2.472984 1.098759 1.857742 7 H 3.509159 4.227912 3.256191 3.961362 4.888771 8 H 3.959281 4.886635 4.080208 3.503422 4.222997 9 C 2.786453 3.470826 2.867927 3.111230 3.932705 10 C 3.109802 3.931038 3.413821 2.781759 3.467270 11 H 2.648957 2.696730 2.644267 3.729442 4.421347 12 H 2.391385 2.354008 3.075083 2.927518 3.259653 13 H 3.722257 4.414354 4.391549 2.637882 2.686146 14 H 2.924527 3.256164 3.814524 2.385828 2.348874 15 C 2.174399 2.458117 2.472221 2.935062 3.601212 16 C 2.928871 3.595142 3.611000 2.164514 2.449801 6 7 8 9 10 6 H 0.000000 7 H 4.082592 0.000000 8 H 3.249974 2.456663 0.000000 9 C 3.415767 1.102307 2.154296 0.000000 10 C 2.863648 2.154038 1.102327 1.394303 0.000000 11 H 4.398874 2.459224 4.280317 2.145428 3.401232 12 H 3.817699 3.107589 3.839323 2.163409 2.750569 13 H 2.633145 4.279802 2.458219 3.401152 2.145077 14 H 3.071210 3.839244 3.107036 2.750582 2.163156 15 C 3.617289 2.145522 3.395371 1.379383 2.415157 16 C 2.463795 3.395250 2.145461 2.415290 1.379568 11 12 13 14 15 11 H 0.000000 12 H 1.853848 0.000000 13 H 4.996045 3.711847 0.000000 14 H 3.711805 2.069762 1.853997 0.000000 15 C 1.098735 1.101303 3.910457 2.654772 0.000000 16 C 3.910145 2.654625 1.098796 1.101466 2.818864 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.493369 -0.706711 -0.243087 2 1 0 2.026953 -1.252375 0.548007 3 1 0 1.370232 -1.250674 -1.189571 4 6 0 1.507888 0.673164 -0.240730 5 1 0 2.054620 1.204129 0.551625 6 1 0 1.398127 1.222151 -1.186160 7 1 0 -1.883034 -1.203866 -1.059752 8 1 0 -1.849185 1.252564 -1.058240 9 6 0 -1.292584 -0.681362 -0.289401 10 6 0 -1.273173 0.712805 -0.288829 11 1 0 -0.359930 -2.495493 0.375393 12 1 0 -0.118320 -1.035996 1.492642 13 1 0 -0.291762 2.500086 0.377363 14 1 0 -0.090312 1.033576 1.493638 15 6 0 -0.425922 -1.406079 0.502042 16 6 0 -0.385810 1.412499 0.502514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112569 3.6909739 2.3873864 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5469071560 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000374 -0.002896 0.005043 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112387846451 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0053 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 0.005942592 0.009205397 -0.002692472 2 1 -0.003709761 -0.001923455 0.001494132 3 1 -0.003988919 -0.001410026 0.001291772 4 6 0.006437603 -0.009322997 -0.002973290 5 1 -0.003570452 0.001892541 0.001436417 6 1 -0.003847132 0.001376286 0.001248326 7 1 -0.000451518 0.000683290 -0.000138271 8 1 -0.000447065 -0.000730526 -0.000138941 9 6 0.006403897 -0.012987349 0.000762058 10 6 0.006240938 0.012910965 0.000625931 11 1 0.002646978 0.000400417 -0.000673618 12 1 0.002448629 -0.000113885 -0.001672052 13 1 0.002634016 -0.000352316 -0.000630523 14 1 0.002345473 0.000151852 -0.001600758 15 6 -0.009327674 -0.001586841 0.001645306 16 6 -0.009757605 0.001806649 0.002015982 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987349 RMS 0.004529747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011928471 RMS 0.002080805 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08225 0.00830 0.01536 0.02161 0.02330 Eigenvalues --- 0.02430 0.02565 0.03793 0.04563 0.04743 Eigenvalues --- 0.05073 0.05372 0.05431 0.06838 0.07537 Eigenvalues --- 0.07633 0.08065 0.08326 0.08524 0.08914 Eigenvalues --- 0.08956 0.10020 0.11287 0.15641 0.15805 Eigenvalues --- 0.19828 0.20138 0.20624 0.34930 0.34954 Eigenvalues --- 0.35085 0.35104 0.35173 0.35184 0.35345 Eigenvalues --- 0.35376 0.35409 0.35621 0.40622 0.42168 Eigenvalues --- 0.46306 0.47422 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 R3 1 0.61907 0.59919 0.16242 -0.16236 -0.14247 D43 D37 R11 R12 D40 1 0.14154 -0.14035 -0.11689 -0.11595 0.10903 RFO step: Lambda0=5.197329603D-04 Lambda=-2.79369391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04155388 RMS(Int)= 0.00046194 Iteration 2 RMS(Cart)= 0.00038470 RMS(Int)= 0.00029774 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00029774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07723 0.00022 0.00000 0.00282 0.00282 2.08005 R2 2.07603 -0.00002 0.00000 0.00144 0.00144 2.07747 R3 2.60773 -0.00420 0.00000 0.01267 0.01295 2.62068 R4 4.10902 -0.00095 0.00000 -0.11725 -0.11717 3.99185 R5 2.07755 0.00023 0.00000 0.00265 0.00265 2.08020 R6 2.07635 -0.00001 0.00000 0.00124 0.00124 2.07760 R7 4.09034 -0.00022 0.00000 -0.09504 -0.09492 3.99542 R8 2.08306 0.00000 0.00000 -0.00011 -0.00011 2.08295 R9 2.08310 -0.00002 0.00000 -0.00025 -0.00025 2.08285 R10 2.63485 0.01193 0.00000 0.02221 0.02193 2.65678 R11 2.60666 -0.00430 0.00000 0.00843 0.00826 2.61491 R12 2.60701 -0.00408 0.00000 0.00885 0.00873 2.61574 R13 2.07631 -0.00013 0.00000 0.00037 0.00037 2.07668 R14 2.08116 -0.00089 0.00000 -0.00118 -0.00118 2.07998 R15 2.07642 -0.00008 0.00000 0.00048 0.00048 2.07690 R16 2.08147 -0.00087 0.00000 -0.00132 -0.00132 2.08015 A1 2.01380 -0.00051 0.00000 -0.00076 -0.00183 2.01197 A2 2.08294 0.00132 0.00000 0.01524 0.01502 2.09796 A3 1.59298 -0.00312 0.00000 -0.03179 -0.03191 1.56107 A4 2.09182 0.00077 0.00000 0.00636 0.00639 2.09821 A5 1.60785 -0.00312 0.00000 -0.03458 -0.03462 1.57323 A6 1.90744 0.00240 0.00000 0.01773 0.01803 1.92547 A7 2.08219 0.00132 0.00000 0.01563 0.01533 2.09752 A8 2.09104 0.00077 0.00000 0.00675 0.00674 2.09779 A9 1.91021 0.00210 0.00000 0.01407 0.01444 1.92464 A10 2.01365 -0.00052 0.00000 -0.00107 -0.00207 2.01157 A11 1.59344 -0.00295 0.00000 -0.03021 -0.03028 1.56316 A12 1.60820 -0.00291 0.00000 -0.03297 -0.03307 1.57513 A13 2.07340 -0.00142 0.00000 -0.01040 -0.01044 2.06295 A14 2.08115 0.00025 0.00000 0.00476 0.00477 2.08592 A15 2.11339 0.00120 0.00000 0.00789 0.00781 2.12120 A16 2.07378 -0.00145 0.00000 -0.01090 -0.01096 2.06282 A17 2.08076 0.00034 0.00000 0.00563 0.00561 2.08636 A18 2.11335 0.00114 0.00000 0.00737 0.00735 2.12070 A19 1.76092 -0.00412 0.00000 -0.03059 -0.03067 1.73025 A20 1.79917 -0.00004 0.00000 -0.02131 -0.02102 1.77815 A21 1.52439 -0.00019 0.00000 0.00305 0.00318 1.52757 A22 2.08580 0.00160 0.00000 0.01107 0.01009 2.09589 A23 2.11183 0.00086 0.00000 0.01244 0.01227 2.12410 A24 2.00435 -0.00056 0.00000 -0.00216 -0.00247 2.00187 A25 1.76454 -0.00424 0.00000 -0.03469 -0.03471 1.72984 A26 1.79681 0.00004 0.00000 -0.01887 -0.01858 1.77822 A27 1.52754 -0.00011 0.00000 0.00208 0.00225 1.52979 A28 2.08487 0.00164 0.00000 0.01226 0.01120 2.09607 A29 2.11091 0.00084 0.00000 0.01305 0.01282 2.12373 A30 2.00428 -0.00059 0.00000 -0.00256 -0.00291 2.00137 D1 0.00191 0.00004 0.00000 -0.00017 -0.00018 0.00173 D2 2.66527 0.00354 0.00000 0.04910 0.04907 2.71434 D3 -1.79652 0.00169 0.00000 0.02057 0.02058 -1.77594 D4 -2.66542 -0.00354 0.00000 -0.04897 -0.04895 -2.71437 D5 -0.00206 -0.00004 0.00000 0.00030 0.00030 -0.00176 D6 1.81934 -0.00189 0.00000 -0.02823 -0.02819 1.79115 D7 1.79831 -0.00163 0.00000 -0.02072 -0.02077 1.77754 D8 -1.82151 0.00187 0.00000 0.02855 0.02848 -1.79304 D9 -0.00012 0.00002 0.00000 0.00003 -0.00001 -0.00013 D10 3.02037 0.00065 0.00000 0.01002 0.00961 3.02998 D11 -1.09803 0.00070 0.00000 0.00133 0.00120 -1.09683 D12 0.90728 0.00007 0.00000 -0.00138 -0.00174 0.90554 D13 -1.24766 -0.00015 0.00000 0.00616 0.00643 -1.24123 D14 0.91712 -0.00010 0.00000 -0.00253 -0.00198 0.91514 D15 2.92243 -0.00073 0.00000 -0.00524 -0.00492 2.91751 D16 0.89441 -0.00004 0.00000 0.00267 0.00275 0.89716 D17 3.05920 0.00001 0.00000 -0.00602 -0.00566 3.05354 D18 -1.21868 -0.00062 0.00000 -0.00874 -0.00860 -1.22728 D19 -0.89472 0.00005 0.00000 -0.00193 -0.00206 -0.89678 D20 -3.05905 -0.00002 0.00000 0.00621 0.00582 -3.05323 D21 1.21830 0.00061 0.00000 0.00947 0.00934 1.22764 D22 -3.02074 -0.00063 0.00000 -0.00943 -0.00910 -3.02984 D23 1.09811 -0.00071 0.00000 -0.00128 -0.00122 1.09689 D24 -0.90772 -0.00008 0.00000 0.00198 0.00230 -0.90543 D25 1.24741 0.00017 0.00000 -0.00536 -0.00562 1.24179 D26 -0.91692 0.00010 0.00000 0.00278 0.00227 -0.91466 D27 -2.92276 0.00072 0.00000 0.00604 0.00578 -2.91698 D28 0.00061 -0.00003 0.00000 -0.00160 -0.00158 -0.00098 D29 -2.95248 -0.00023 0.00000 -0.01495 -0.01470 -2.96718 D30 2.95401 0.00016 0.00000 0.01261 0.01239 2.96640 D31 0.00092 -0.00004 0.00000 -0.00074 -0.00072 0.00020 D32 1.92037 0.00020 0.00000 0.00925 0.00945 1.92982 D33 -0.03355 0.00238 0.00000 0.05165 0.05187 0.01832 D34 -2.73146 -0.00237 0.00000 -0.00305 -0.00320 -2.73466 D35 -1.03222 0.00018 0.00000 -0.00342 -0.00310 -1.03532 D36 -2.98614 0.00237 0.00000 0.03899 0.03932 -2.94682 D37 0.59914 -0.00238 0.00000 -0.01571 -0.01575 0.58339 D38 -1.91718 -0.00024 0.00000 -0.01217 -0.01234 -1.92952 D39 0.03593 -0.00238 0.00000 -0.05384 -0.05407 -0.01814 D40 2.72890 0.00230 0.00000 0.00357 0.00375 2.73264 D41 1.03517 -0.00023 0.00000 -0.00052 -0.00081 1.03436 D42 2.98828 -0.00237 0.00000 -0.04219 -0.04253 2.94574 D43 -0.60194 0.00231 0.00000 0.01522 0.01528 -0.58666 Item Value Threshold Converged? Maximum Force 0.011928 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.155356 0.001800 NO RMS Displacement 0.041528 0.001200 NO Predicted change in Energy=-1.197680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463045 -0.693534 -0.223331 2 1 0 1.983315 -1.247547 0.572889 3 1 0 1.317525 -1.246757 -1.162124 4 6 0 1.463711 0.693272 -0.223315 5 1 0 1.986056 1.246391 0.572278 6 1 0 1.320326 1.246288 -1.162642 7 1 0 -1.817241 -1.224006 -1.090132 8 1 0 -1.817893 1.223435 -1.090430 9 6 0 -1.238358 -0.702920 -0.310185 10 6 0 -1.239163 0.702987 -0.310021 11 1 0 -0.267546 -2.509438 0.353905 12 1 0 -0.081060 -1.062599 1.494894 13 1 0 -0.268457 2.510072 0.354650 14 1 0 -0.084116 1.063848 1.496563 15 6 0 -0.381293 -1.426268 0.500358 16 6 0 -0.382233 1.426770 0.501023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100717 0.000000 3 H 1.099347 1.858372 0.000000 4 C 1.386807 2.161182 2.160196 0.000000 5 H 2.160982 2.493939 3.109803 1.100797 0.000000 6 H 2.159996 3.109796 2.493046 1.099418 1.858264 7 H 3.434097 4.148544 3.135675 3.897688 4.830273 8 H 3.897588 4.829241 3.992222 3.435388 4.151525 9 C 2.702815 3.384614 2.748471 3.042709 3.869806 10 C 3.042978 3.868911 3.326294 2.704282 3.387591 11 H 2.574035 2.589729 2.530841 3.686162 4.385506 12 H 2.339394 2.268466 3.008272 2.902007 3.233515 13 H 3.687174 4.386092 4.350828 2.575891 2.593662 14 H 2.905191 3.235736 3.791057 2.343305 2.274475 15 C 2.112394 2.372461 2.383706 2.901757 3.571081 16 C 2.902659 3.571128 3.578125 2.114284 2.376217 6 7 8 9 10 6 H 0.000000 7 H 3.993987 0.000000 8 H 3.139134 2.447441 0.000000 9 C 3.327605 1.102249 2.157658 0.000000 10 C 2.751931 2.157788 1.102195 1.405907 0.000000 11 H 4.350486 2.477728 4.292322 2.155690 3.421186 12 H 3.789108 3.118131 3.863475 2.174171 2.777807 13 H 2.534474 4.292955 2.478799 3.421408 2.156296 14 H 3.012825 3.863805 3.118331 2.778144 2.174420 15 C 3.578216 2.152328 3.408130 1.383752 2.434415 16 C 2.387271 3.408465 2.152949 2.434459 1.384190 11 12 13 14 15 11 H 0.000000 12 H 1.852020 0.000000 13 H 5.019510 3.754896 0.000000 14 H 3.756021 2.126450 1.851894 0.000000 15 C 1.098930 1.100680 3.940651 2.698410 0.000000 16 C 3.940626 2.697303 1.099051 1.100767 2.853038 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.451667 -0.688355 -0.255538 2 1 0 1.992213 -1.240175 0.528606 3 1 0 1.286508 -1.242454 -1.190557 4 6 0 1.447279 0.698444 -0.255938 5 1 0 1.985851 1.253756 0.527212 6 1 0 1.280211 1.250584 -1.191859 7 1 0 -1.845819 -1.231076 -1.046146 8 1 0 -1.855398 1.216346 -1.047135 9 6 0 -1.250969 -0.707598 -0.279936 10 6 0 -1.256894 0.698297 -0.280159 11 1 0 -0.258493 -2.510326 0.362062 12 1 0 -0.050963 -1.062392 1.498020 13 1 0 -0.277680 2.509148 0.361381 14 1 0 -0.061730 1.064030 1.499146 15 6 0 -0.372772 -1.427522 0.510793 16 6 0 -0.384094 1.425494 0.510656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3359116 3.8869260 2.4478529 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1466515896 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000524 -0.006873 -0.008050 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111998754729 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0052 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 0.000807860 0.004740366 -0.000331954 2 1 0.001017149 0.000836607 -0.000637470 3 1 0.000959272 0.000571669 -0.000569437 4 6 0.000865228 -0.004705503 -0.000289748 5 1 0.000782994 -0.000827321 -0.000611183 6 1 0.000788800 -0.000557997 -0.000447780 7 1 0.000248762 0.000470898 0.000334577 8 1 0.000252335 -0.000425538 0.000354462 9 6 0.001493718 0.007070296 0.002536887 10 6 0.002013351 -0.006851513 0.002756258 11 1 -0.000490832 0.000099807 -0.000013690 12 1 -0.001882231 0.000176725 0.000602993 13 1 -0.000488086 -0.000218163 -0.000058046 14 1 -0.001711765 -0.000225792 0.000408632 15 6 -0.002238679 0.003758090 -0.001874763 16 6 -0.002417876 -0.003912629 -0.002159738 ------------------------------------------------------------------- Cartesian Forces: Max 0.007070296 RMS 0.002173880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010887928 RMS 0.001715321 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07971 0.00859 0.01555 0.02128 0.02159 Eigenvalues --- 0.02358 0.02529 0.03822 0.04456 0.04605 Eigenvalues --- 0.05030 0.05522 0.05627 0.06733 0.07538 Eigenvalues --- 0.07677 0.08265 0.08392 0.08468 0.09015 Eigenvalues --- 0.09714 0.09814 0.11508 0.15690 0.15830 Eigenvalues --- 0.19791 0.20060 0.20733 0.34930 0.34974 Eigenvalues --- 0.35086 0.35109 0.35184 0.35194 0.35345 Eigenvalues --- 0.35375 0.35409 0.35640 0.40573 0.42180 Eigenvalues --- 0.46988 0.48718 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D43 1 0.59963 0.58331 0.17988 -0.17976 0.15532 D37 R3 D34 D40 R10 1 -0.15493 -0.13080 -0.11846 0.11836 0.11817 RFO step: Lambda0=4.914224868D-05 Lambda=-7.61743802D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01162304 RMS(Int)= 0.00006830 Iteration 2 RMS(Cart)= 0.00006173 RMS(Int)= 0.00003980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08005 -0.00040 0.00000 -0.00107 -0.00107 2.07898 R2 2.07747 0.00007 0.00000 0.00004 0.00004 2.07750 R3 2.62068 -0.00684 0.00000 -0.01081 -0.01082 2.60987 R4 3.99185 0.00273 0.00000 0.00111 0.00111 3.99296 R5 2.08020 -0.00049 0.00000 -0.00127 -0.00127 2.07893 R6 2.07760 0.00000 0.00000 -0.00013 -0.00013 2.07746 R7 3.99542 0.00232 0.00000 0.00111 0.00110 3.99652 R8 2.08295 -0.00059 0.00000 -0.00149 -0.00149 2.08146 R9 2.08285 -0.00058 0.00000 -0.00147 -0.00147 2.08138 R10 2.65678 -0.01089 0.00000 -0.02109 -0.02109 2.63569 R11 2.61491 -0.00455 0.00000 -0.00697 -0.00696 2.60795 R12 2.61574 -0.00508 0.00000 -0.00798 -0.00797 2.60777 R13 2.07668 -0.00015 0.00000 -0.00041 -0.00041 2.07626 R14 2.07998 0.00009 0.00000 0.00027 0.00027 2.08025 R15 2.07690 -0.00026 0.00000 -0.00068 -0.00068 2.07623 R16 2.08015 -0.00002 0.00000 0.00001 0.00001 2.08016 A1 2.01197 0.00029 0.00000 0.00069 0.00056 2.01253 A2 2.09796 -0.00055 0.00000 -0.00422 -0.00422 2.09374 A3 1.56107 0.00143 0.00000 0.01227 0.01227 1.57334 A4 2.09821 -0.00006 0.00000 -0.00290 -0.00291 2.09530 A5 1.57323 0.00129 0.00000 0.01093 0.01094 1.58416 A6 1.92547 -0.00174 0.00000 -0.00633 -0.00632 1.91915 A7 2.09752 -0.00053 0.00000 -0.00387 -0.00386 2.09366 A8 2.09779 -0.00001 0.00000 -0.00245 -0.00246 2.09533 A9 1.92464 -0.00152 0.00000 -0.00609 -0.00609 1.91856 A10 2.01157 0.00028 0.00000 0.00102 0.00092 2.01250 A11 1.56316 0.00127 0.00000 0.01068 0.01068 1.57384 A12 1.57513 0.00108 0.00000 0.00938 0.00938 1.58451 A13 2.06295 -0.00001 0.00000 0.00246 0.00247 2.06542 A14 2.08592 0.00040 0.00000 0.00406 0.00407 2.08999 A15 2.12120 -0.00036 0.00000 -0.00637 -0.00639 2.11481 A16 2.06282 0.00000 0.00000 0.00261 0.00262 2.06544 A17 2.08636 0.00029 0.00000 0.00369 0.00370 2.09006 A18 2.12070 -0.00025 0.00000 -0.00603 -0.00605 2.11465 A19 1.73025 0.00138 0.00000 0.00698 0.00701 1.73726 A20 1.77815 -0.00085 0.00000 0.00074 0.00075 1.77890 A21 1.52757 0.00113 0.00000 0.01601 0.01606 1.54363 A22 2.09589 -0.00041 0.00000 -0.00286 -0.00292 2.09297 A23 2.12410 -0.00055 0.00000 -0.00720 -0.00737 2.11673 A24 2.00187 0.00032 0.00000 0.00123 0.00113 2.00300 A25 1.72984 0.00147 0.00000 0.00691 0.00694 1.73678 A26 1.77822 -0.00090 0.00000 0.00033 0.00034 1.77856 A27 1.52979 0.00096 0.00000 0.01404 0.01409 1.54388 A28 2.09607 -0.00046 0.00000 -0.00295 -0.00300 2.09307 A29 2.12373 -0.00049 0.00000 -0.00666 -0.00680 2.11693 A30 2.00137 0.00036 0.00000 0.00165 0.00157 2.00293 D1 0.00173 -0.00008 0.00000 -0.00176 -0.00176 -0.00004 D2 2.71434 -0.00072 0.00000 -0.01567 -0.01567 2.69867 D3 -1.77594 -0.00039 0.00000 -0.00920 -0.00920 -1.78514 D4 -2.71437 0.00071 0.00000 0.01539 0.01539 -2.69898 D5 -0.00176 0.00007 0.00000 0.00148 0.00148 -0.00028 D6 1.79115 0.00040 0.00000 0.00795 0.00795 1.79910 D7 1.77754 0.00028 0.00000 0.00734 0.00734 1.78488 D8 -1.79304 -0.00036 0.00000 -0.00657 -0.00656 -1.79960 D9 -0.00013 -0.00003 0.00000 -0.00010 -0.00010 -0.00023 D10 3.02998 -0.00008 0.00000 0.00553 0.00551 3.03549 D11 -1.09683 -0.00030 0.00000 0.00520 0.00515 -1.09167 D12 0.90554 0.00022 0.00000 0.00989 0.00982 0.91536 D13 -1.24123 0.00020 0.00000 0.00609 0.00615 -1.23508 D14 0.91514 -0.00003 0.00000 0.00576 0.00579 0.92094 D15 2.91751 0.00050 0.00000 0.01045 0.01046 2.92797 D16 0.89716 0.00029 0.00000 0.00623 0.00625 0.90341 D17 3.05354 0.00007 0.00000 0.00591 0.00589 3.05943 D18 -1.22728 0.00059 0.00000 0.01059 0.01056 -1.21673 D19 -0.89678 -0.00034 0.00000 -0.00624 -0.00625 -0.90303 D20 -3.05323 -0.00007 0.00000 -0.00565 -0.00564 -3.05887 D21 1.22764 -0.00060 0.00000 -0.01035 -0.01032 1.21732 D22 -3.02984 0.00004 0.00000 -0.00528 -0.00526 -3.03511 D23 1.09689 0.00030 0.00000 -0.00469 -0.00465 1.09224 D24 -0.90543 -0.00022 0.00000 -0.00938 -0.00933 -0.91475 D25 1.24179 -0.00023 0.00000 -0.00625 -0.00630 1.23549 D26 -0.91466 0.00003 0.00000 -0.00567 -0.00569 -0.92035 D27 -2.91698 -0.00049 0.00000 -0.01036 -0.01036 -2.92734 D28 -0.00098 0.00003 0.00000 0.00042 0.00042 -0.00056 D29 -2.96718 -0.00025 0.00000 -0.00172 -0.00172 -2.96890 D30 2.96640 0.00030 0.00000 0.00185 0.00185 2.96825 D31 0.00020 0.00002 0.00000 -0.00029 -0.00029 -0.00009 D32 1.92982 -0.00088 0.00000 -0.00445 -0.00443 1.92539 D33 0.01832 -0.00063 0.00000 -0.00896 -0.00894 0.00938 D34 -2.73466 0.00123 0.00000 0.01761 0.01757 -2.71709 D35 -1.03532 -0.00112 0.00000 -0.00572 -0.00571 -1.04103 D36 -2.94682 -0.00086 0.00000 -0.01023 -0.01021 -2.95703 D37 0.58339 0.00099 0.00000 0.01634 0.01629 0.59968 D38 -1.92952 0.00087 0.00000 0.00393 0.00392 -1.92561 D39 -0.01814 0.00059 0.00000 0.00786 0.00785 -0.01029 D40 2.73264 -0.00111 0.00000 -0.01584 -0.01580 2.71684 D41 1.03436 0.00112 0.00000 0.00597 0.00597 1.04033 D42 2.94574 0.00085 0.00000 0.00991 0.00990 2.95564 D43 -0.58666 -0.00085 0.00000 -0.01380 -0.01376 -0.60042 Item Value Threshold Converged? Maximum Force 0.010888 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.038551 0.001800 NO RMS Displacement 0.011634 0.001200 NO Predicted change in Energy=-3.576331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467035 -0.690798 -0.226136 2 1 0 1.996070 -1.240478 0.566519 3 1 0 1.328300 -1.241278 -1.167589 4 6 0 1.467606 0.690283 -0.226124 5 1 0 1.997080 1.239419 0.566579 6 1 0 1.329592 1.240907 -1.167574 7 1 0 -1.819520 -1.220222 -1.087569 8 1 0 -1.819917 1.220251 -1.087583 9 6 0 -1.240083 -0.697239 -0.310421 10 6 0 -1.240574 0.697509 -0.310266 11 1 0 -0.272543 -2.495870 0.362692 12 1 0 -0.098835 -1.042618 1.498519 13 1 0 -0.273159 2.496217 0.362701 14 1 0 -0.100181 1.043448 1.499096 15 6 0 -0.381603 -1.411313 0.500563 16 6 0 -0.382650 1.411774 0.500974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100149 0.000000 3 H 1.099368 1.858238 0.000000 4 C 1.381081 2.152997 2.153297 0.000000 5 H 2.152925 2.479897 3.099752 1.100123 0.000000 6 H 2.153295 3.099765 2.482185 1.099347 1.858179 7 H 3.438574 4.158743 3.148907 3.898373 4.832439 8 H 3.898493 4.832494 3.997098 3.439591 4.160058 9 C 2.708437 3.396590 2.761757 3.043666 3.872854 10 C 3.043948 3.873037 3.330617 2.709497 3.397783 11 H 2.575098 2.600800 2.545282 3.677824 4.375516 12 H 2.355878 2.301391 3.030563 2.903632 3.235594 13 H 3.678596 4.376509 4.344574 2.576504 2.602900 14 H 2.905202 3.237327 3.791007 2.357767 2.303583 15 C 2.112982 2.384715 2.394872 2.892119 3.562144 16 C 2.893239 3.563291 3.570733 2.114868 2.386865 6 7 8 9 10 6 H 0.000000 7 H 3.997556 0.000000 8 H 3.150592 2.440473 0.000000 9 C 3.330818 1.101461 2.148710 0.000000 10 C 2.763333 2.148737 1.101417 1.394748 0.000000 11 H 4.344197 2.474605 4.278694 2.150416 3.404061 12 H 3.789847 3.111294 3.843257 2.166564 2.757411 13 H 2.546832 4.278602 2.474646 3.403850 2.150378 14 H 3.032222 3.843327 3.111215 2.757484 2.166555 15 C 3.570034 2.150879 3.393536 1.380067 2.417107 16 C 2.396877 3.393445 2.150797 2.416917 1.379971 11 12 13 14 15 11 H 0.000000 12 H 1.852624 0.000000 13 H 4.992087 3.720730 0.000000 14 H 3.721275 2.086067 1.852526 0.000000 15 C 1.098711 1.100822 3.911465 2.664980 0.000000 16 C 3.911640 2.664524 1.098692 1.100772 2.823087 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.456154 -0.685352 -0.252765 2 1 0 2.002711 -1.232821 0.529463 3 1 0 1.301072 -1.236594 -1.191216 4 6 0 1.451489 0.695721 -0.253016 5 1 0 1.994319 1.247063 0.529051 6 1 0 1.292954 1.245577 -1.191679 7 1 0 -1.844630 -1.227439 -1.049487 8 1 0 -1.854280 1.213015 -1.049938 9 6 0 -1.252052 -0.702066 -0.283947 10 6 0 -1.257829 0.692670 -0.284036 11 1 0 -0.264687 -2.496847 0.370392 12 1 0 -0.074251 -1.042657 1.502328 13 1 0 -0.284229 2.495202 0.369502 14 1 0 -0.083494 1.043389 1.502551 15 6 0 -0.375134 -1.412676 0.510177 16 6 0 -0.386875 1.410387 0.510094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3941454 3.8684969 2.4603479 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3212964467 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000047 0.001546 -0.000062 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111699429121 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0052 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 -0.000231802 -0.002838175 -0.000065193 2 1 0.000418960 -0.000154114 -0.000044782 3 1 0.000315989 -0.000136619 -0.000359527 4 6 -0.000258289 0.002828828 -0.000015216 5 1 0.000342049 0.000173061 -0.000022206 6 1 0.000242910 0.000147463 -0.000323114 7 1 -0.000111795 -0.000406325 -0.000262093 8 1 -0.000136751 0.000419812 -0.000280170 9 6 -0.001914158 -0.001253542 -0.001384857 10 6 -0.001820592 0.001183020 -0.001411631 11 1 0.000236928 -0.000236258 0.000051774 12 1 -0.000476714 -0.000236171 0.000436622 13 1 0.000229566 0.000243240 0.000054882 14 1 -0.000405720 0.000202422 0.000404529 15 6 0.001716708 -0.001613898 0.001628217 16 6 0.001852711 0.001677256 0.001592763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838175 RMS 0.001014496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003494272 RMS 0.000733007 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09106 0.00540 0.00852 0.02116 0.02159 Eigenvalues --- 0.02375 0.02534 0.03820 0.04552 0.04653 Eigenvalues --- 0.05074 0.05520 0.05787 0.06784 0.07151 Eigenvalues --- 0.07545 0.07991 0.08250 0.08467 0.08973 Eigenvalues --- 0.08994 0.09854 0.11133 0.15691 0.15883 Eigenvalues --- 0.19776 0.20057 0.20805 0.34930 0.34989 Eigenvalues --- 0.35086 0.35115 0.35184 0.35197 0.35345 Eigenvalues --- 0.35375 0.35409 0.35670 0.40616 0.42116 Eigenvalues --- 0.47198 0.60077 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D37 1 0.55459 0.54547 0.19309 -0.19220 -0.17987 D43 D34 R3 D40 A21 1 0.17132 -0.15538 -0.14967 0.14951 -0.13571 RFO step: Lambda0=9.768275978D-06 Lambda=-1.87982807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430845 RMS(Int)= 0.00010447 Iteration 2 RMS(Cart)= 0.00012504 RMS(Int)= 0.00001846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07898 0.00025 0.00000 0.00076 0.00076 2.07974 R2 2.07750 0.00034 0.00000 0.00129 0.00129 2.07879 R3 2.60987 0.00349 0.00000 0.00408 0.00411 2.61397 R4 3.99296 0.00073 0.00000 0.03012 0.03013 4.02309 R5 2.07893 0.00024 0.00000 0.00069 0.00069 2.07962 R6 2.07746 0.00032 0.00000 0.00119 0.00119 2.07866 R7 3.99652 0.00053 0.00000 0.02943 0.02944 4.02596 R8 2.08146 0.00044 0.00000 0.00218 0.00218 2.08364 R9 2.08138 0.00047 0.00000 0.00233 0.00233 2.08371 R10 2.63569 0.00338 0.00000 0.01798 0.01796 2.65365 R11 2.60795 0.00310 0.00000 0.00558 0.00557 2.61352 R12 2.60777 0.00315 0.00000 0.00587 0.00586 2.61362 R13 2.07626 0.00025 0.00000 0.00102 0.00102 2.07729 R14 2.08025 0.00019 0.00000 0.00038 0.00038 2.08063 R15 2.07623 0.00026 0.00000 0.00104 0.00104 2.07727 R16 2.08016 0.00019 0.00000 0.00036 0.00036 2.08052 A1 2.01253 -0.00003 0.00000 -0.00290 -0.00292 2.00960 A2 2.09374 -0.00008 0.00000 0.00821 0.00821 2.10195 A3 1.57334 0.00001 0.00000 0.00742 0.00742 1.58076 A4 2.09530 -0.00004 0.00000 -0.00802 -0.00802 2.08728 A5 1.58416 0.00002 0.00000 0.00281 0.00279 1.58696 A6 1.91915 0.00033 0.00000 -0.00386 -0.00389 1.91526 A7 2.09366 -0.00006 0.00000 0.00873 0.00874 2.10240 A8 2.09533 -0.00004 0.00000 -0.00736 -0.00737 2.08796 A9 1.91856 0.00043 0.00000 -0.00427 -0.00430 1.91426 A10 2.01250 -0.00003 0.00000 -0.00180 -0.00180 2.01070 A11 1.57384 -0.00007 0.00000 0.00507 0.00508 1.57892 A12 1.58451 -0.00005 0.00000 0.00026 0.00023 1.58474 A13 2.06542 0.00019 0.00000 0.00622 0.00624 2.07166 A14 2.08999 -0.00024 0.00000 0.00168 0.00170 2.09169 A15 2.11481 0.00001 0.00000 -0.00706 -0.00711 2.10770 A16 2.06544 0.00018 0.00000 0.00615 0.00616 2.07160 A17 2.09006 -0.00026 0.00000 0.00161 0.00162 2.09168 A18 2.11465 0.00005 0.00000 -0.00641 -0.00647 2.10818 A19 1.73726 -0.00048 0.00000 -0.00368 -0.00370 1.73355 A20 1.77890 0.00008 0.00000 -0.00189 -0.00184 1.77706 A21 1.54363 0.00054 0.00000 0.01320 0.01321 1.55684 A22 2.09297 0.00014 0.00000 0.00741 0.00740 2.10037 A23 2.11673 -0.00003 0.00000 -0.00945 -0.00945 2.10728 A24 2.00300 -0.00015 0.00000 -0.00126 -0.00127 2.00173 A25 1.73678 -0.00048 0.00000 -0.00401 -0.00404 1.73274 A26 1.77856 0.00009 0.00000 -0.00224 -0.00220 1.77636 A27 1.54388 0.00049 0.00000 0.01046 0.01046 1.55434 A28 2.09307 0.00015 0.00000 0.00749 0.00749 2.10056 A29 2.11693 -0.00003 0.00000 -0.00874 -0.00873 2.10820 A30 2.00293 -0.00015 0.00000 -0.00069 -0.00070 2.00224 D1 -0.00004 -0.00003 0.00000 -0.00361 -0.00362 -0.00365 D2 2.69867 -0.00039 0.00000 -0.00516 -0.00517 2.69350 D3 -1.78514 -0.00019 0.00000 -0.01147 -0.01146 -1.79660 D4 -2.69898 0.00039 0.00000 0.00407 0.00408 -2.69491 D5 -0.00028 0.00003 0.00000 0.00252 0.00252 0.00224 D6 1.79910 0.00023 0.00000 -0.00378 -0.00377 1.79533 D7 1.78488 0.00017 0.00000 0.00721 0.00721 1.79209 D8 -1.79960 -0.00020 0.00000 0.00567 0.00565 -1.79395 D9 -0.00023 0.00001 0.00000 -0.00064 -0.00063 -0.00086 D10 3.03549 0.00006 0.00000 0.02398 0.02397 3.05946 D11 -1.09167 0.00006 0.00000 0.02998 0.02997 -1.06171 D12 0.91536 0.00003 0.00000 0.03147 0.03146 0.94682 D13 -1.23508 0.00003 0.00000 0.02122 0.02123 -1.21385 D14 0.92094 0.00003 0.00000 0.02721 0.02722 0.94816 D15 2.92797 0.00000 0.00000 0.02871 0.02872 2.95668 D16 0.90341 0.00007 0.00000 0.01274 0.01274 0.91615 D17 3.05943 0.00007 0.00000 0.01873 0.01874 3.07817 D18 -1.21673 0.00004 0.00000 0.02023 0.02023 -1.19650 D19 -0.90303 -0.00006 0.00000 -0.01172 -0.01172 -0.91475 D20 -3.05887 -0.00007 0.00000 -0.01756 -0.01757 -3.07644 D21 1.21732 -0.00003 0.00000 -0.01900 -0.01901 1.19831 D22 -3.03511 -0.00006 0.00000 -0.02241 -0.02241 -3.05751 D23 1.09224 -0.00007 0.00000 -0.02826 -0.02826 1.06398 D24 -0.91475 -0.00003 0.00000 -0.02970 -0.02970 -0.94445 D25 1.23549 -0.00002 0.00000 -0.02070 -0.02070 1.21479 D26 -0.92035 -0.00003 0.00000 -0.02655 -0.02655 -0.94690 D27 -2.92734 0.00001 0.00000 -0.02799 -0.02799 -2.95533 D28 -0.00056 0.00002 0.00000 0.00153 0.00153 0.00097 D29 -2.96890 0.00027 0.00000 -0.00755 -0.00754 -2.97644 D30 2.96825 -0.00024 0.00000 0.00734 0.00733 2.97559 D31 -0.00009 0.00001 0.00000 -0.00174 -0.00174 -0.00183 D32 1.92539 -0.00010 0.00000 -0.00454 -0.00452 1.92087 D33 0.00938 0.00007 0.00000 -0.00263 -0.00262 0.00677 D34 -2.71709 0.00023 0.00000 0.00688 0.00686 -2.71024 D35 -1.04103 0.00012 0.00000 -0.01086 -0.01081 -1.05184 D36 -2.95703 0.00029 0.00000 -0.00895 -0.00891 -2.96594 D37 0.59968 0.00045 0.00000 0.00055 0.00056 0.60024 D38 -1.92561 0.00009 0.00000 0.00353 0.00352 -1.92208 D39 -0.01029 -0.00007 0.00000 0.00099 0.00098 -0.00931 D40 2.71684 -0.00018 0.00000 -0.00457 -0.00456 2.71228 D41 1.04033 -0.00011 0.00000 0.01317 0.01313 1.05346 D42 2.95564 -0.00027 0.00000 0.01063 0.01059 2.96623 D43 -0.60042 -0.00039 0.00000 0.00506 0.00505 -0.59537 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.049509 0.001800 NO RMS Displacement 0.014322 0.001200 NO Predicted change in Energy=-9.054284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476158 -0.691817 -0.230171 2 1 0 2.013382 -1.249886 0.551600 3 1 0 1.330894 -1.234703 -1.175835 4 6 0 1.477201 0.691437 -0.229819 5 1 0 2.012235 1.248692 0.553941 6 1 0 1.330701 1.235633 -1.174458 7 1 0 -1.817963 -1.231824 -1.094290 8 1 0 -1.817703 1.231306 -1.095051 9 6 0 -1.242594 -0.702207 -0.316975 10 6 0 -1.241993 0.702044 -0.317699 11 1 0 -0.273065 -2.496318 0.388892 12 1 0 -0.122228 -1.025918 1.505540 13 1 0 -0.272874 2.496688 0.387852 14 1 0 -0.120586 1.026309 1.504740 15 6 0 -0.387217 -1.409527 0.508106 16 6 0 -0.387730 1.410085 0.508009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100553 0.000000 3 H 1.100049 1.857432 0.000000 4 C 1.383254 2.160288 2.150900 0.000000 5 H 2.160506 2.498580 3.102194 1.100489 0.000000 6 H 2.151255 3.102118 2.470336 1.099979 1.857962 7 H 3.448122 4.169950 3.149914 3.912077 4.851809 8 H 3.911003 4.852318 4.000174 3.449127 4.169881 9 C 2.720158 3.414053 2.764785 3.057307 3.893381 10 C 3.055954 3.893993 3.332737 2.720634 3.413002 11 H 2.588290 2.609197 2.571522 3.688904 4.390323 12 H 2.383098 2.349679 3.056948 2.918725 3.261184 13 H 3.688852 4.392106 4.352065 2.589056 2.608985 14 H 2.917442 3.262416 3.795320 2.381966 2.345719 15 C 2.128927 2.406295 2.412079 2.904245 3.581285 16 C 2.904648 3.583669 3.575459 2.130449 2.405824 6 7 8 9 10 6 H 0.000000 7 H 4.001107 0.000000 8 H 3.149409 2.463130 0.000000 9 C 3.333519 1.102616 2.162088 0.000000 10 C 2.763604 2.162102 1.102650 1.404252 0.000000 11 H 4.352423 2.487062 4.299206 2.158023 3.415788 12 H 3.795788 3.110793 3.838329 2.163694 2.750260 13 H 2.569539 4.299517 2.487306 3.416148 2.158180 14 H 3.054203 3.838647 3.111454 2.750512 2.164252 15 C 3.574792 2.155524 3.404468 1.383014 2.423083 16 C 2.411252 3.404792 2.155595 2.423462 1.383069 11 12 13 14 15 11 H 0.000000 12 H 1.852493 0.000000 13 H 4.993006 3.698739 0.000000 14 H 3.698279 2.052228 1.852740 0.000000 15 C 1.099253 1.101023 3.909738 2.645311 0.000000 16 C 3.909900 2.645689 1.099243 1.100965 2.819612 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.463115 -0.691693 -0.251143 2 1 0 2.012880 -1.249717 0.521892 3 1 0 1.302718 -1.234593 -1.194351 4 6 0 1.464045 0.691561 -0.250807 5 1 0 2.011558 1.248862 0.524255 6 1 0 1.302337 1.235743 -1.192969 7 1 0 -1.844422 -1.231982 -1.062212 8 1 0 -1.844385 1.231148 -1.062975 9 6 0 -1.256681 -0.702316 -0.294244 10 6 0 -1.256211 0.701936 -0.294976 11 1 0 -0.275780 -2.496343 0.395948 12 1 0 -0.107142 -1.025930 1.510030 13 1 0 -0.276031 2.496662 0.394912 14 1 0 -0.105688 1.026297 1.509207 15 6 0 -0.388094 -1.409562 0.516983 16 6 0 -0.388849 1.410050 0.516897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744527 3.8259742 2.4471833 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0505127968 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000053 0.002046 0.001875 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111802129613 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0052 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 0.001513013 0.002839266 -0.000593354 2 1 -0.001151965 0.000586185 0.000242445 3 1 -0.000573204 -0.000366886 0.000489362 4 6 0.001166983 -0.002867974 -0.000462721 5 1 -0.001019805 -0.000587428 0.000153574 6 1 -0.000451374 0.000354229 0.000466957 7 1 0.000838774 0.000918665 0.000407127 8 1 0.000887542 -0.000919156 0.000403514 9 6 0.001765762 0.003403774 0.001396576 10 6 0.001567363 -0.003222171 0.001718912 11 1 0.000151350 0.000673960 -0.000557767 12 1 0.001272354 -0.000406270 -0.000381646 13 1 0.000092675 -0.000687141 -0.000516051 14 1 0.001119810 0.000431719 -0.000339758 15 6 -0.003616852 0.000723787 -0.001072564 16 6 -0.003562425 -0.000874559 -0.001354605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616852 RMS 0.001413591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005149152 RMS 0.000911643 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08557 0.00546 0.00852 0.02157 0.02179 Eigenvalues --- 0.02394 0.02565 0.03814 0.04530 0.04683 Eigenvalues --- 0.05072 0.05535 0.06042 0.06802 0.07547 Eigenvalues --- 0.07654 0.08098 0.08218 0.08419 0.08955 Eigenvalues --- 0.09147 0.09833 0.11212 0.15710 0.15901 Eigenvalues --- 0.19725 0.20019 0.20781 0.34930 0.35011 Eigenvalues --- 0.35086 0.35126 0.35184 0.35263 0.35345 Eigenvalues --- 0.35374 0.35409 0.35756 0.40725 0.42105 Eigenvalues --- 0.47300 0.61555 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D37 1 0.57311 0.57082 -0.18460 0.18410 -0.17324 D43 R3 D34 D40 R11 1 0.17249 -0.14512 -0.13909 0.13700 -0.12482 RFO step: Lambda0=3.261468198D-05 Lambda=-3.26264696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01525049 RMS(Int)= 0.00013606 Iteration 2 RMS(Cart)= 0.00016178 RMS(Int)= 0.00002578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 -0.00069 0.00000 -0.00015 -0.00015 2.07960 R2 2.07879 -0.00016 0.00000 -0.00068 -0.00068 2.07811 R3 2.61397 -0.00322 0.00000 -0.00068 -0.00065 2.61332 R4 4.02309 -0.00038 0.00000 -0.01344 -0.01343 4.00966 R5 2.07962 -0.00068 0.00000 -0.00001 -0.00001 2.07961 R6 2.07866 -0.00017 0.00000 -0.00053 -0.00053 2.07813 R7 4.02596 -0.00027 0.00000 -0.01881 -0.01880 4.00716 R8 2.08364 -0.00117 0.00000 -0.00063 -0.00063 2.08301 R9 2.08371 -0.00119 0.00000 -0.00069 -0.00069 2.08301 R10 2.65365 -0.00515 0.00000 -0.00960 -0.00963 2.64402 R11 2.61352 -0.00309 0.00000 -0.00194 -0.00195 2.61156 R12 2.61362 -0.00332 0.00000 -0.00200 -0.00201 2.61161 R13 2.07729 -0.00059 0.00000 -0.00027 -0.00027 2.07701 R14 2.08063 -0.00018 0.00000 0.00000 0.00000 2.08063 R15 2.07727 -0.00061 0.00000 -0.00024 -0.00024 2.07703 R16 2.08052 -0.00019 0.00000 0.00010 0.00010 2.08063 A1 2.00960 0.00002 0.00000 0.00243 0.00243 2.01204 A2 2.10195 0.00035 0.00000 -0.01047 -0.01047 2.09149 A3 1.58076 -0.00034 0.00000 -0.00646 -0.00646 1.57430 A4 2.08728 -0.00002 0.00000 0.00918 0.00918 2.09646 A5 1.58696 -0.00021 0.00000 -0.00029 -0.00033 1.58663 A6 1.91526 -0.00027 0.00000 0.00422 0.00417 1.91943 A7 2.10240 0.00031 0.00000 -0.01100 -0.01099 2.09141 A8 2.08796 -0.00002 0.00000 0.00839 0.00837 2.09633 A9 1.91426 -0.00025 0.00000 0.00553 0.00547 1.91973 A10 2.01070 0.00001 0.00000 0.00126 0.00126 2.01196 A11 1.57892 -0.00025 0.00000 -0.00457 -0.00455 1.57437 A12 1.58474 -0.00020 0.00000 0.00221 0.00216 1.58691 A13 2.07166 -0.00069 0.00000 -0.00555 -0.00552 2.06614 A14 2.09169 0.00000 0.00000 -0.00423 -0.00420 2.08749 A15 2.10770 0.00070 0.00000 0.00852 0.00844 2.11614 A16 2.07160 -0.00067 0.00000 -0.00540 -0.00539 2.06621 A17 2.09168 0.00001 0.00000 -0.00425 -0.00424 2.08745 A18 2.10818 0.00066 0.00000 0.00796 0.00787 2.11605 A19 1.73355 -0.00034 0.00000 0.00436 0.00431 1.73786 A20 1.77706 -0.00030 0.00000 0.00198 0.00205 1.77910 A21 1.55684 -0.00036 0.00000 -0.01209 -0.01209 1.54475 A22 2.10037 0.00021 0.00000 -0.00831 -0.00831 2.09205 A23 2.10728 0.00028 0.00000 0.00985 0.00986 2.11715 A24 2.00173 -0.00009 0.00000 0.00105 0.00104 2.00277 A25 1.73274 -0.00031 0.00000 0.00566 0.00560 1.73834 A26 1.77636 -0.00025 0.00000 0.00179 0.00186 1.77823 A27 1.55434 -0.00030 0.00000 -0.00890 -0.00891 1.54543 A28 2.10056 0.00018 0.00000 -0.00850 -0.00850 2.09206 A29 2.10820 0.00025 0.00000 0.00882 0.00883 2.11704 A30 2.00224 -0.00008 0.00000 0.00052 0.00052 2.00275 D1 -0.00365 0.00007 0.00000 0.00421 0.00421 0.00056 D2 2.69350 0.00082 0.00000 0.00111 0.00110 2.69460 D3 -1.79660 0.00040 0.00000 0.01170 0.01172 -1.78488 D4 -2.69491 -0.00081 0.00000 0.00068 0.00069 -2.69422 D5 0.00224 -0.00006 0.00000 -0.00242 -0.00242 -0.00018 D6 1.79533 -0.00049 0.00000 0.00817 0.00820 1.80353 D7 1.79209 -0.00036 0.00000 -0.00633 -0.00634 1.78574 D8 -1.79395 0.00039 0.00000 -0.00943 -0.00945 -1.80340 D9 -0.00086 -0.00003 0.00000 0.00116 0.00117 0.00031 D10 3.05946 -0.00032 0.00000 -0.02903 -0.02904 3.03042 D11 -1.06171 -0.00031 0.00000 -0.03572 -0.03573 -1.09743 D12 0.94682 -0.00051 0.00000 -0.03720 -0.03720 0.90962 D13 -1.21385 -0.00031 0.00000 -0.02675 -0.02675 -1.24060 D14 0.94816 -0.00031 0.00000 -0.03344 -0.03344 0.91472 D15 2.95668 -0.00050 0.00000 -0.03491 -0.03491 2.92178 D16 0.91615 -0.00049 0.00000 -0.01584 -0.01584 0.90031 D17 3.07817 -0.00049 0.00000 -0.02254 -0.02252 3.05564 D18 -1.19650 -0.00068 0.00000 -0.02401 -0.02399 -1.22049 D19 -0.91475 0.00047 0.00000 0.01386 0.01385 -0.90090 D20 -3.07644 0.00047 0.00000 0.02036 0.02034 -3.05610 D21 1.19831 0.00065 0.00000 0.02166 0.02164 1.21996 D22 -3.05751 0.00030 0.00000 0.02648 0.02649 -3.03102 D23 1.06398 0.00030 0.00000 0.03298 0.03298 1.09696 D24 -0.94445 0.00047 0.00000 0.03428 0.03428 -0.91017 D25 1.21479 0.00030 0.00000 0.02528 0.02529 1.24007 D26 -0.94690 0.00030 0.00000 0.03177 0.03177 -0.91513 D27 -2.95533 0.00048 0.00000 0.03308 0.03308 -2.92226 D28 0.00097 -0.00004 0.00000 -0.00107 -0.00107 -0.00010 D29 -2.97644 -0.00003 0.00000 0.01116 0.01119 -2.96525 D30 2.97559 0.00001 0.00000 -0.01008 -0.01010 2.96548 D31 -0.00183 0.00002 0.00000 0.00216 0.00215 0.00032 D32 1.92087 -0.00027 0.00000 0.00459 0.00461 1.92548 D33 0.00677 0.00025 0.00000 0.00239 0.00240 0.00917 D34 -2.71024 -0.00085 0.00000 -0.00495 -0.00497 -2.71521 D35 -1.05184 -0.00025 0.00000 0.01381 0.01386 -1.03798 D36 -2.96594 0.00026 0.00000 0.01160 0.01165 -2.95429 D37 0.60024 -0.00083 0.00000 0.00426 0.00428 0.60452 D38 -1.92208 0.00026 0.00000 -0.00270 -0.00272 -1.92480 D39 -0.00931 -0.00018 0.00000 0.00009 0.00007 -0.00923 D40 2.71228 0.00076 0.00000 0.00252 0.00253 2.71481 D41 1.05346 0.00019 0.00000 -0.01516 -0.01521 1.03825 D42 2.96623 -0.00025 0.00000 -0.01237 -0.01242 2.95381 D43 -0.59537 0.00069 0.00000 -0.00994 -0.00997 -0.60533 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.055397 0.001800 NO RMS Displacement 0.015238 0.001200 NO Predicted change in Energy=-1.498584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471470 -0.691253 -0.227253 2 1 0 2.001383 -1.238525 0.566931 3 1 0 1.337524 -1.243147 -1.168944 4 6 0 1.471063 0.691658 -0.227317 5 1 0 2.001121 1.239248 0.566561 6 1 0 1.336950 1.243266 -1.169164 7 1 0 -1.824483 -1.223428 -1.086253 8 1 0 -1.824016 1.223696 -1.086167 9 6 0 -1.245254 -0.699601 -0.308356 10 6 0 -1.245042 0.699556 -0.308290 11 1 0 -0.276271 -2.501164 0.359577 12 1 0 -0.102291 -1.051689 1.500772 13 1 0 -0.274824 2.500609 0.359320 14 1 0 -0.102016 1.051239 1.500821 15 6 0 -0.384724 -1.416616 0.501116 16 6 0 -0.383971 1.416144 0.501026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100474 0.000000 3 H 1.099687 1.858492 0.000000 4 C 1.382911 2.153527 2.155914 0.000000 5 H 2.153487 2.477774 3.100746 1.100481 0.000000 6 H 2.155842 3.100772 2.486414 1.099696 1.858462 7 H 3.447375 4.167792 3.163149 3.907166 4.840641 8 H 3.907043 4.840345 4.010923 3.446481 4.166944 9 C 2.717947 3.405469 2.776112 3.052957 3.881180 10 C 3.052925 3.880908 3.344319 2.717323 3.405026 11 H 2.583552 2.612462 2.554078 3.686696 4.384066 12 H 2.364891 2.309201 3.039261 2.915647 3.247381 13 H 3.685321 4.382391 4.353272 2.581583 2.610346 14 H 2.915198 3.246454 3.803174 2.364390 2.308977 15 C 2.121822 2.393648 2.405271 2.901617 3.570735 16 C 2.900720 3.569528 3.581086 2.120499 2.392541 6 7 8 9 10 6 H 0.000000 7 H 4.010749 0.000000 8 H 3.162116 2.447125 0.000000 9 C 3.344174 1.102282 2.153840 0.000000 10 C 2.775501 2.153798 1.102282 1.399156 0.000000 11 H 4.354341 2.473862 4.284889 2.151904 3.410157 12 H 3.803523 3.112577 3.851489 2.168703 2.765039 13 H 2.552448 4.284808 2.473850 3.410113 2.151934 14 H 3.039131 3.851487 3.112480 2.765060 2.168657 15 C 3.581755 2.151736 3.400335 1.381980 2.423524 16 C 2.404369 3.400275 2.151731 2.423486 1.382004 11 12 13 14 15 11 H 0.000000 12 H 1.852990 0.000000 13 H 5.001774 3.735171 0.000000 14 H 3.735288 2.102928 1.852987 0.000000 15 C 1.099108 1.101023 3.921331 2.677619 0.000000 16 C 3.921340 2.677505 1.099117 1.101020 2.832760 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.457043 -0.695475 -0.251871 2 1 0 1.999444 -1.244425 0.532666 3 1 0 1.304698 -1.246820 -1.191084 4 6 0 1.460679 0.687431 -0.251771 5 1 0 2.006420 1.233339 0.532582 6 1 0 1.311390 1.239585 -1.191011 7 1 0 -1.855258 -1.217877 -1.051966 8 1 0 -1.847634 1.229236 -1.051610 9 6 0 -1.260708 -0.695873 -0.284472 10 6 0 -1.256404 0.703277 -0.284251 11 1 0 -0.285229 -2.500370 0.365855 12 1 0 -0.086672 -1.051598 1.503928 13 1 0 -0.269163 2.501378 0.366140 14 1 0 -0.080247 1.051320 1.504211 15 6 0 -0.387967 -1.415533 0.509431 16 6 0 -0.378934 1.417212 0.509649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3737919 3.8472175 2.4452945 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1197522683 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000093 -0.001403 0.001487 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111670519111 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0052 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 0.000423898 0.000492758 -0.000229852 2 1 -0.000247972 -0.000121670 -0.000095521 3 1 -0.000235193 0.000111005 0.000154498 4 6 0.000471350 -0.000524896 -0.000256030 5 1 -0.000222618 0.000121275 -0.000089035 6 1 -0.000215627 -0.000109624 0.000134362 7 1 0.000194250 0.000255172 0.000173723 8 1 0.000190071 -0.000261567 0.000176997 9 6 0.000583715 0.001191863 0.000226243 10 6 0.000587898 -0.001207541 0.000181158 11 1 0.000312752 0.000188200 -0.000010311 12 1 -0.000117559 0.000036536 -0.000208516 13 1 0.000274689 -0.000171715 0.000006362 14 1 -0.000123297 -0.000039558 -0.000187210 15 6 -0.000930866 0.000372854 -0.000001535 16 6 -0.000945491 -0.000333092 0.000024665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207541 RMS 0.000399009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827463 RMS 0.000283866 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09354 0.00834 0.01291 0.02159 0.02211 Eigenvalues --- 0.02396 0.02558 0.03820 0.04457 0.04671 Eigenvalues --- 0.04921 0.05526 0.06415 0.06780 0.06974 Eigenvalues --- 0.07544 0.07931 0.08252 0.08552 0.08980 Eigenvalues --- 0.09425 0.09865 0.11051 0.15682 0.15918 Eigenvalues --- 0.19794 0.20065 0.20866 0.34930 0.35024 Eigenvalues --- 0.35086 0.35132 0.35184 0.35251 0.35345 Eigenvalues --- 0.35375 0.35409 0.35992 0.40907 0.42150 Eigenvalues --- 0.47278 0.68090 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D37 1 0.59495 0.57940 0.16629 -0.16465 -0.15905 D43 R3 D34 D40 R11 1 0.15845 -0.14840 -0.13851 0.13504 -0.12937 RFO step: Lambda0=1.409338008D-06 Lambda=-2.81167651D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405886 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07960 -0.00013 0.00000 -0.00040 -0.00040 2.07920 R2 2.07811 -0.00016 0.00000 -0.00003 -0.00003 2.07808 R3 2.61332 -0.00070 0.00000 -0.00005 -0.00005 2.61328 R4 4.00966 -0.00006 0.00000 -0.00471 -0.00471 4.00496 R5 2.07961 -0.00011 0.00000 -0.00042 -0.00042 2.07919 R6 2.07813 -0.00014 0.00000 -0.00006 -0.00006 2.07807 R7 4.00716 0.00003 0.00000 -0.00238 -0.00238 4.00478 R8 2.08301 -0.00035 0.00000 -0.00100 -0.00100 2.08201 R9 2.08301 -0.00035 0.00000 -0.00100 -0.00100 2.08201 R10 2.64402 -0.00183 0.00000 -0.00299 -0.00299 2.64103 R11 2.61156 -0.00092 0.00000 -0.00046 -0.00046 2.61111 R12 2.61161 -0.00088 0.00000 -0.00058 -0.00058 2.61103 R13 2.07701 -0.00015 0.00000 -0.00042 -0.00042 2.07660 R14 2.08063 -0.00021 0.00000 -0.00029 -0.00029 2.08034 R15 2.07703 -0.00014 0.00000 -0.00043 -0.00043 2.07660 R16 2.08063 -0.00019 0.00000 -0.00030 -0.00030 2.08032 A1 2.01204 -0.00004 0.00000 -0.00056 -0.00056 2.01148 A2 2.09149 0.00012 0.00000 0.00298 0.00298 2.09446 A3 1.57430 -0.00005 0.00000 0.00043 0.00043 1.57473 A4 2.09646 0.00002 0.00000 -0.00194 -0.00194 2.09452 A5 1.58663 -0.00004 0.00000 -0.00111 -0.00111 1.58552 A6 1.91943 -0.00016 0.00000 -0.00052 -0.00053 1.91891 A7 2.09141 0.00012 0.00000 0.00313 0.00313 2.09454 A8 2.09633 0.00001 0.00000 -0.00180 -0.00180 2.09453 A9 1.91973 -0.00019 0.00000 -0.00096 -0.00096 1.91877 A10 2.01196 -0.00004 0.00000 -0.00033 -0.00033 2.01163 A11 1.57437 -0.00003 0.00000 0.00005 0.00006 1.57443 A12 1.58691 -0.00001 0.00000 -0.00146 -0.00146 1.58545 A13 2.06614 -0.00017 0.00000 -0.00010 -0.00009 2.06605 A14 2.08749 0.00001 0.00000 0.00111 0.00111 2.08860 A15 2.11614 0.00016 0.00000 -0.00102 -0.00103 2.11511 A16 2.06621 -0.00017 0.00000 -0.00008 -0.00008 2.06612 A17 2.08745 0.00002 0.00000 0.00119 0.00119 2.08864 A18 2.11605 0.00016 0.00000 -0.00101 -0.00101 2.11504 A19 1.73786 -0.00019 0.00000 -0.00250 -0.00250 1.73536 A20 1.77910 -0.00029 0.00000 -0.00355 -0.00355 1.77556 A21 1.54475 0.00025 0.00000 0.00479 0.00479 1.54954 A22 2.09205 0.00015 0.00000 0.00196 0.00195 2.09401 A23 2.11715 -0.00004 0.00000 -0.00113 -0.00113 2.11602 A24 2.00277 -0.00002 0.00000 -0.00033 -0.00033 2.00244 A25 1.73834 -0.00021 0.00000 -0.00304 -0.00304 1.73530 A26 1.77823 -0.00025 0.00000 -0.00303 -0.00302 1.77520 A27 1.54543 0.00026 0.00000 0.00408 0.00408 1.54951 A28 2.09206 0.00015 0.00000 0.00211 0.00210 2.09416 A29 2.11704 -0.00005 0.00000 -0.00108 -0.00107 2.11597 A30 2.00275 -0.00002 0.00000 -0.00024 -0.00023 2.00252 D1 0.00056 0.00001 0.00000 -0.00066 -0.00066 -0.00011 D2 2.69460 0.00024 0.00000 0.00178 0.00178 2.69637 D3 -1.78488 0.00011 0.00000 -0.00164 -0.00164 -1.78652 D4 -2.69422 -0.00024 0.00000 -0.00174 -0.00174 -2.69596 D5 -0.00018 -0.00001 0.00000 0.00069 0.00069 0.00052 D6 1.80353 -0.00014 0.00000 -0.00273 -0.00273 1.80081 D7 1.78574 -0.00010 0.00000 0.00101 0.00101 1.78675 D8 -1.80340 0.00014 0.00000 0.00344 0.00344 -1.79996 D9 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D10 3.03042 0.00009 0.00000 0.00648 0.00648 3.03690 D11 -1.09743 0.00009 0.00000 0.00647 0.00647 -1.09096 D12 0.90962 0.00010 0.00000 0.00694 0.00694 0.91656 D13 -1.24060 0.00005 0.00000 0.00592 0.00592 -1.23468 D14 0.91472 0.00005 0.00000 0.00591 0.00591 0.92064 D15 2.92178 0.00006 0.00000 0.00638 0.00638 2.92816 D16 0.90031 0.00002 0.00000 0.00318 0.00317 0.90349 D17 3.05564 0.00001 0.00000 0.00317 0.00317 3.05881 D18 -1.22049 0.00003 0.00000 0.00364 0.00364 -1.21685 D19 -0.90090 -0.00001 0.00000 -0.00326 -0.00326 -0.90416 D20 -3.05610 -0.00001 0.00000 -0.00339 -0.00340 -3.05950 D21 1.21996 -0.00003 0.00000 -0.00384 -0.00384 1.21612 D22 -3.03102 -0.00009 0.00000 -0.00647 -0.00647 -3.03749 D23 1.09696 -0.00008 0.00000 -0.00660 -0.00660 1.09036 D24 -0.91017 -0.00010 0.00000 -0.00704 -0.00704 -0.91721 D25 1.24007 -0.00005 0.00000 -0.00612 -0.00612 1.23396 D26 -0.91513 -0.00004 0.00000 -0.00625 -0.00625 -0.92138 D27 -2.92226 -0.00006 0.00000 -0.00669 -0.00669 -2.92895 D28 -0.00010 0.00000 0.00000 0.00026 0.00026 0.00016 D29 -2.96525 -0.00007 0.00000 -0.00053 -0.00053 -2.96578 D30 2.96548 0.00007 0.00000 0.00032 0.00032 2.96580 D31 0.00032 -0.00001 0.00000 -0.00047 -0.00047 -0.00015 D32 1.92548 -0.00025 0.00000 -0.00374 -0.00374 1.92174 D33 0.00917 0.00017 0.00000 0.00150 0.00150 0.01067 D34 -2.71521 -0.00008 0.00000 0.00016 0.00016 -2.71505 D35 -1.03798 -0.00030 0.00000 -0.00368 -0.00368 -1.04166 D36 -2.95429 0.00012 0.00000 0.00156 0.00156 -2.95273 D37 0.60452 -0.00012 0.00000 0.00022 0.00022 0.60474 D38 -1.92480 0.00024 0.00000 0.00314 0.00314 -1.92166 D39 -0.00923 -0.00015 0.00000 -0.00177 -0.00177 -0.01101 D40 2.71481 0.00007 0.00000 0.00041 0.00041 2.71521 D41 1.03825 0.00029 0.00000 0.00381 0.00381 1.04205 D42 2.95381 -0.00010 0.00000 -0.00110 -0.00111 2.95271 D43 -0.60533 0.00012 0.00000 0.00107 0.00107 -0.60426 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.012139 0.001800 NO RMS Displacement 0.004061 0.001200 NO Predicted change in Energy=-1.336588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469374 -0.691445 -0.227474 2 1 0 2.000647 -1.241485 0.563590 3 1 0 1.331100 -1.241585 -1.169550 4 6 0 1.469360 0.691441 -0.227740 5 1 0 2.000512 1.241865 0.563133 6 1 0 1.330590 1.241221 -1.169944 7 1 0 -1.818771 -1.222252 -1.089037 8 1 0 -1.818605 1.222615 -1.088964 9 6 0 -1.242348 -0.698691 -0.309630 10 6 0 -1.242195 0.698883 -0.309660 11 1 0 -0.271814 -2.498455 0.363442 12 1 0 -0.106176 -1.047507 1.503181 13 1 0 -0.271173 2.498361 0.363651 14 1 0 -0.105904 1.047095 1.503101 15 6 0 -0.384092 -1.414277 0.503102 16 6 0 -0.383889 1.414210 0.503180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100263 0.000000 3 H 1.099673 1.857974 0.000000 4 C 1.382886 2.155151 2.154695 0.000000 5 H 2.155192 2.483350 3.101262 1.100258 0.000000 6 H 2.154694 3.101282 2.482806 1.099665 1.858050 7 H 3.440341 4.161670 3.150959 3.900751 4.836162 8 H 3.900846 4.836260 3.999927 3.440140 4.161184 9 C 2.712976 3.402081 2.767098 3.048366 3.878610 10 C 3.048340 3.878611 3.335667 2.712803 3.401727 11 H 2.578024 2.604633 2.549337 3.681932 4.381020 12 H 2.367342 2.314986 3.040875 2.915877 3.250084 13 H 3.681549 4.380365 4.348009 2.577627 2.603677 14 H 2.915290 3.249283 3.800802 2.367226 2.314836 15 C 2.119332 2.391756 2.401972 2.898873 3.570018 16 C 2.898659 3.569647 3.576655 2.119238 2.391373 6 7 8 9 10 6 H 0.000000 7 H 3.999215 0.000000 8 H 3.150291 2.444867 0.000000 9 C 3.335177 1.101751 2.151941 0.000000 10 C 2.766486 2.151889 1.101753 1.397574 0.000000 11 H 4.347890 2.476179 4.283504 2.152699 3.408471 12 H 3.801075 3.111770 3.847737 2.167682 2.761668 13 H 2.549110 4.283494 2.476320 3.408465 2.152755 14 H 3.040785 3.847470 3.111744 2.761388 2.167604 15 C 3.576435 2.151762 3.397896 1.381738 2.421232 16 C 2.401814 3.397789 2.151753 2.421149 1.381698 11 12 13 14 15 11 H 0.000000 12 H 1.852483 0.000000 13 H 4.996816 3.728127 0.000000 14 H 3.727904 2.094601 1.852521 0.000000 15 C 1.098887 1.100871 3.916750 2.671280 0.000000 16 C 3.916763 2.671549 1.098889 1.100859 2.828487 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.456461 -0.691994 -0.251859 2 1 0 2.001434 -1.242276 0.529660 3 1 0 1.301340 -1.242031 -1.191368 4 6 0 1.456962 0.690892 -0.252059 5 1 0 2.002225 1.241074 0.529323 6 1 0 1.301757 1.240774 -1.191635 7 1 0 -1.846607 -1.221521 -1.055159 8 1 0 -1.845520 1.223346 -1.054973 9 6 0 -1.256293 -0.698218 -0.286044 10 6 0 -1.255615 0.699356 -0.286010 11 1 0 -0.274685 -2.498382 0.369674 12 1 0 -0.088369 -1.047558 1.506374 13 1 0 -0.272160 2.498433 0.370108 14 1 0 -0.087311 1.047043 1.506388 15 6 0 -0.384067 -1.414170 0.511349 16 6 0 -0.382799 1.414317 0.511557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781312 3.8558381 2.4525312 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1908576373 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000040 0.000122 -0.001264 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111655662397 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0052 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 0.000025649 -0.000065676 -0.000085524 2 1 -0.000057995 0.000034928 0.000015411 3 1 -0.000026578 0.000016553 0.000005551 4 6 -0.000011008 0.000051219 -0.000072423 5 1 -0.000039668 -0.000036961 0.000006401 6 1 -0.000003482 -0.000013913 -0.000000482 7 1 0.000008035 -0.000056750 -0.000056145 8 1 0.000013722 0.000050650 -0.000058936 9 6 -0.000010067 0.000197524 -0.000048787 10 6 -0.000056328 -0.000215167 -0.000040523 11 1 0.000093106 0.000007256 -0.000031281 12 1 -0.000018041 -0.000014491 -0.000037512 13 1 0.000073133 -0.000007179 -0.000024592 14 1 -0.000024371 0.000022250 -0.000020237 15 6 -0.000002424 -0.000071392 0.000220891 16 6 0.000036319 0.000101149 0.000228188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228188 RMS 0.000075170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153449 RMS 0.000041554 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09732 0.00741 0.01039 0.02159 0.02280 Eigenvalues --- 0.02423 0.02626 0.03537 0.03822 0.04669 Eigenvalues --- 0.04846 0.05542 0.05724 0.06787 0.07230 Eigenvalues --- 0.07549 0.07938 0.08240 0.08418 0.08978 Eigenvalues --- 0.09274 0.09844 0.10992 0.15683 0.15933 Eigenvalues --- 0.19777 0.20054 0.20354 0.34930 0.35037 Eigenvalues --- 0.35086 0.35140 0.35184 0.35238 0.35345 Eigenvalues --- 0.35371 0.35409 0.36244 0.41093 0.42135 Eigenvalues --- 0.47260 0.69445 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D37 1 0.59689 0.56789 0.17277 -0.16815 -0.15163 D43 R3 D34 R11 R12 1 0.15160 -0.14899 -0.13249 -0.13150 -0.12839 RFO step: Lambda0=1.945566457D-08 Lambda=-1.79780189D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105747 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07920 -0.00003 0.00000 -0.00013 -0.00013 2.07906 R2 2.07808 -0.00001 0.00000 -0.00003 -0.00003 2.07805 R3 2.61328 -0.00001 0.00000 -0.00021 -0.00021 2.61307 R4 4.00496 -0.00005 0.00000 -0.00015 -0.00015 4.00481 R5 2.07919 -0.00003 0.00000 -0.00013 -0.00013 2.07906 R6 2.07807 -0.00001 0.00000 -0.00002 -0.00002 2.07804 R7 4.00478 -0.00002 0.00000 0.00002 0.00002 4.00480 R8 2.08201 0.00006 0.00000 0.00018 0.00018 2.08219 R9 2.08201 0.00006 0.00000 0.00017 0.00017 2.08218 R10 2.64103 -0.00004 0.00000 -0.00015 -0.00015 2.64088 R11 2.61111 0.00011 0.00000 0.00018 0.00018 2.61129 R12 2.61103 0.00015 0.00000 0.00028 0.00028 2.61131 R13 2.07660 0.00001 0.00000 0.00001 0.00001 2.07660 R14 2.08034 -0.00004 0.00000 -0.00019 -0.00019 2.08015 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.08032 -0.00003 0.00000 -0.00015 -0.00015 2.08017 A1 2.01148 0.00002 0.00000 0.00022 0.00022 2.01170 A2 2.09446 -0.00002 0.00000 -0.00009 -0.00009 2.09438 A3 1.57473 -0.00003 0.00000 -0.00046 -0.00046 1.57427 A4 2.09452 0.00001 0.00000 0.00011 0.00011 2.09463 A5 1.58552 -0.00002 0.00000 -0.00014 -0.00014 1.58538 A6 1.91891 0.00004 0.00000 0.00006 0.00006 1.91897 A7 2.09454 -0.00002 0.00000 -0.00008 -0.00008 2.09446 A8 2.09453 0.00000 0.00000 0.00006 0.00006 2.09459 A9 1.91877 0.00003 0.00000 0.00002 0.00002 1.91879 A10 2.01163 0.00002 0.00000 0.00016 0.00016 2.01178 A11 1.57443 -0.00003 0.00000 -0.00045 -0.00045 1.57398 A12 1.58545 0.00000 0.00000 0.00012 0.00012 1.58557 A13 2.06605 0.00002 0.00000 0.00019 0.00019 2.06623 A14 2.08860 -0.00005 0.00000 -0.00032 -0.00032 2.08828 A15 2.11511 0.00002 0.00000 0.00000 0.00000 2.11511 A16 2.06612 0.00002 0.00000 0.00014 0.00014 2.06627 A17 2.08864 -0.00005 0.00000 -0.00029 -0.00029 2.08835 A18 2.11504 0.00003 0.00000 -0.00002 -0.00002 2.11502 A19 1.73536 -0.00012 0.00000 -0.00109 -0.00109 1.73427 A20 1.77556 -0.00005 0.00000 -0.00190 -0.00190 1.77365 A21 1.54954 0.00008 0.00000 0.00149 0.00149 1.55104 A22 2.09401 0.00004 0.00000 0.00027 0.00027 2.09428 A23 2.11602 0.00001 0.00000 0.00018 0.00018 2.11620 A24 2.00244 -0.00001 0.00000 0.00019 0.00019 2.00263 A25 1.73530 -0.00013 0.00000 -0.00121 -0.00121 1.73409 A26 1.77520 -0.00003 0.00000 -0.00157 -0.00157 1.77364 A27 1.54951 0.00009 0.00000 0.00154 0.00154 1.55105 A28 2.09416 0.00004 0.00000 0.00030 0.00029 2.09445 A29 2.11597 0.00001 0.00000 0.00010 0.00010 2.11607 A30 2.00252 -0.00002 0.00000 0.00013 0.00013 2.00265 D1 -0.00011 0.00001 0.00000 0.00039 0.00039 0.00029 D2 2.69637 0.00002 0.00000 0.00079 0.00079 2.69716 D3 -1.78652 0.00004 0.00000 0.00099 0.00099 -1.78554 D4 -2.69596 -0.00002 0.00000 -0.00028 -0.00028 -2.69624 D5 0.00052 -0.00001 0.00000 0.00011 0.00011 0.00063 D6 1.80081 0.00001 0.00000 0.00031 0.00031 1.80112 D7 1.78675 -0.00002 0.00000 -0.00019 -0.00019 1.78656 D8 -1.79996 -0.00001 0.00000 0.00020 0.00020 -1.79976 D9 0.00033 0.00001 0.00000 0.00040 0.00040 0.00073 D10 3.03690 0.00000 0.00000 0.00008 0.00008 3.03698 D11 -1.09096 -0.00001 0.00000 -0.00067 -0.00066 -1.09163 D12 0.91656 -0.00001 0.00000 -0.00029 -0.00029 0.91627 D13 -1.23468 0.00002 0.00000 0.00029 0.00029 -1.23439 D14 0.92064 0.00001 0.00000 -0.00045 -0.00045 0.92019 D15 2.92816 0.00001 0.00000 -0.00007 -0.00007 2.92808 D16 0.90349 0.00003 0.00000 0.00036 0.00036 0.90385 D17 3.05881 0.00002 0.00000 -0.00038 -0.00038 3.05843 D18 -1.21685 0.00002 0.00000 -0.00001 -0.00001 -1.21686 D19 -0.90416 -0.00003 0.00000 -0.00099 -0.00099 -0.90515 D20 -3.05950 -0.00001 0.00000 -0.00034 -0.00034 -3.05984 D21 1.21612 -0.00001 0.00000 -0.00070 -0.00070 1.21542 D22 -3.03749 0.00000 0.00000 -0.00071 -0.00071 -3.03820 D23 1.09036 0.00001 0.00000 -0.00007 -0.00007 1.09029 D24 -0.91721 0.00001 0.00000 -0.00042 -0.00042 -0.91764 D25 1.23396 -0.00001 0.00000 -0.00086 -0.00086 1.23310 D26 -0.92138 0.00000 0.00000 -0.00022 -0.00022 -0.92160 D27 -2.92895 0.00000 0.00000 -0.00057 -0.00057 -2.92952 D28 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D29 -2.96578 0.00003 0.00000 0.00106 0.00106 -2.96473 D30 2.96580 -0.00003 0.00000 -0.00091 -0.00091 2.96489 D31 -0.00015 0.00000 0.00000 0.00017 0.00017 0.00002 D32 1.92174 -0.00006 0.00000 -0.00179 -0.00179 1.91995 D33 0.01067 0.00006 0.00000 0.00116 0.00116 0.01183 D34 -2.71505 -0.00004 0.00000 -0.00065 -0.00065 -2.71570 D35 -1.04166 -0.00005 0.00000 -0.00094 -0.00094 -1.04260 D36 -2.95273 0.00007 0.00000 0.00201 0.00201 -2.95072 D37 0.60474 -0.00002 0.00000 0.00020 0.00020 0.60493 D38 -1.92166 0.00006 0.00000 0.00185 0.00185 -1.91981 D39 -0.01101 -0.00004 0.00000 -0.00075 -0.00075 -0.01176 D40 2.71521 0.00003 0.00000 0.00076 0.00076 2.71597 D41 1.04205 0.00004 0.00000 0.00081 0.00081 1.04286 D42 2.95271 -0.00007 0.00000 -0.00180 -0.00180 2.95091 D43 -0.60426 0.00001 0.00000 -0.00029 -0.00029 -0.60455 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003503 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-8.891217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468682 -0.691416 -0.227829 2 1 0 1.999962 -1.241143 0.563352 3 1 0 1.329827 -1.241855 -1.169623 4 6 0 1.468600 0.691360 -0.228387 5 1 0 2.000015 1.241868 0.562155 6 1 0 1.329084 1.240986 -1.170558 7 1 0 -1.816917 -1.222329 -1.089976 8 1 0 -1.816857 1.222868 -1.089679 9 6 0 -1.241881 -0.698595 -0.309528 10 6 0 -1.241792 0.698901 -0.309415 11 1 0 -0.270158 -2.498139 0.363227 12 1 0 -0.107227 -1.047876 1.504274 13 1 0 -0.269704 2.498140 0.363986 14 1 0 -0.106822 1.047263 1.504292 15 6 0 -0.384222 -1.414277 0.503915 16 6 0 -0.383971 1.414238 0.504176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100194 0.000000 3 H 1.099655 1.858032 0.000000 4 C 1.382776 2.154940 2.154647 0.000000 5 H 2.154989 2.483011 3.101144 1.100191 0.000000 6 H 2.154623 3.101207 2.482841 1.099653 1.858075 7 H 3.438070 4.159617 3.147813 3.898610 4.834333 8 H 3.898978 4.834456 3.997859 3.437811 4.159018 9 C 2.711804 3.400857 2.765607 3.047173 3.877515 10 C 3.047344 3.877430 3.334624 2.711613 3.400554 11 H 2.576269 2.602602 2.547122 3.680516 4.379603 12 H 2.368699 2.315801 3.041789 2.917240 3.251306 13 H 3.680421 4.378741 4.347186 2.576249 2.601753 14 H 2.916412 3.249724 3.801822 2.368713 2.316087 15 C 2.119252 2.391201 2.401754 2.898779 3.569746 16 C 2.898608 3.568989 3.576806 2.119249 2.390913 6 7 8 9 10 6 H 0.000000 7 H 3.996466 0.000000 8 H 3.147033 2.445197 0.000000 9 C 3.333648 1.101845 2.152034 0.000000 10 C 2.764928 2.152015 1.101840 1.397496 0.000000 11 H 4.346393 2.476278 4.283586 2.152953 3.408458 12 H 3.802184 3.111850 3.848078 2.167790 2.761872 13 H 2.547820 4.283663 2.476518 3.408499 2.153065 14 H 3.042068 3.847818 3.111871 2.761579 2.167729 15 C 3.576268 2.151731 3.398016 1.381835 2.421250 16 C 2.401938 3.397961 2.151780 2.421195 1.381845 11 12 13 14 15 11 H 0.000000 12 H 1.852512 0.000000 13 H 4.996280 3.728389 0.000000 14 H 3.728081 2.095139 1.852532 0.000000 15 C 1.098891 1.100770 3.916593 2.671494 0.000000 16 C 3.916570 2.671851 1.098888 1.100780 2.828515 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.456251 -0.691326 -0.251769 2 1 0 2.001194 -1.241024 0.530085 3 1 0 1.301150 -1.241763 -1.191026 4 6 0 1.456056 0.691450 -0.252304 5 1 0 2.001040 1.241987 0.528926 6 1 0 1.300205 1.241079 -1.191909 7 1 0 -1.843745 -1.222473 -1.056899 8 1 0 -1.843862 1.222724 -1.056565 9 6 0 -1.255320 -0.698707 -0.286517 10 6 0 -1.255333 0.698789 -0.286385 11 1 0 -0.271958 -2.498188 0.369282 12 1 0 -0.089401 -1.047929 1.507359 13 1 0 -0.271864 2.498091 0.370110 14 1 0 -0.089152 1.047210 1.507403 15 6 0 -0.383650 -1.414336 0.511940 16 6 0 -0.383605 1.414178 0.512241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769401 3.8577932 2.4537845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1982514637 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000104 -0.000221 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111654742973 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0052 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 0.000001028 -0.000147658 -0.000041796 2 1 -0.000002856 -0.000000729 0.000030664 3 1 -0.000004549 0.000010577 -0.000008656 4 6 -0.000022795 0.000143804 -0.000033315 5 1 0.000001080 -0.000001755 0.000029066 6 1 0.000009049 -0.000006841 -0.000008021 7 1 0.000011762 -0.000007485 -0.000003752 8 1 0.000014849 0.000008687 -0.000003837 9 6 -0.000011002 0.000040911 -0.000021167 10 6 -0.000008789 -0.000033007 0.000001834 11 1 -0.000005771 -0.000005947 0.000010461 12 1 0.000007550 0.000011788 -0.000010118 13 1 -0.000013688 0.000001126 0.000003946 14 1 0.000006332 -0.000000765 -0.000008528 15 6 0.000009685 -0.000032369 0.000033853 16 6 0.000008115 0.000019662 0.000029367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147658 RMS 0.000034274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131316 RMS 0.000016722 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09712 0.00841 0.00996 0.02159 0.02201 Eigenvalues --- 0.02401 0.02581 0.03814 0.03857 0.04667 Eigenvalues --- 0.04857 0.05500 0.05551 0.06788 0.07202 Eigenvalues --- 0.07550 0.07941 0.08237 0.08329 0.08979 Eigenvalues --- 0.09331 0.09835 0.11011 0.15680 0.15921 Eigenvalues --- 0.19775 0.20042 0.20137 0.34930 0.35051 Eigenvalues --- 0.35086 0.35172 0.35184 0.35235 0.35345 Eigenvalues --- 0.35370 0.35409 0.36307 0.41284 0.42139 Eigenvalues --- 0.47249 0.70045 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D37 1 0.59531 0.56719 0.17027 -0.16939 -0.15906 D43 R3 D34 R11 R12 1 0.15782 -0.14870 -0.13131 -0.13050 -0.12695 RFO step: Lambda0=5.094394101D-09 Lambda=-1.25136464D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021404 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07906 0.00002 0.00000 0.00006 0.00006 2.07912 R2 2.07805 0.00000 0.00000 0.00001 0.00001 2.07806 R3 2.61307 0.00013 0.00000 0.00028 0.00028 2.61335 R4 4.00481 -0.00001 0.00000 0.00010 0.00010 4.00490 R5 2.07906 0.00002 0.00000 0.00005 0.00005 2.07911 R6 2.07804 0.00000 0.00000 0.00001 0.00001 2.07806 R7 4.00480 0.00000 0.00000 0.00003 0.00003 4.00483 R8 2.08219 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R10 2.64088 0.00000 0.00000 0.00001 0.00001 2.64090 R11 2.61129 0.00003 0.00000 0.00002 0.00002 2.61131 R12 2.61131 0.00001 0.00000 -0.00002 -0.00002 2.61129 R13 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R14 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R15 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R16 2.08017 -0.00001 0.00000 -0.00001 -0.00001 2.08016 A1 2.01170 0.00001 0.00000 0.00016 0.00016 2.01186 A2 2.09438 0.00000 0.00000 -0.00006 -0.00006 2.09431 A3 1.57427 -0.00001 0.00000 -0.00015 -0.00015 1.57412 A4 2.09463 0.00000 0.00000 -0.00002 -0.00002 2.09461 A5 1.58538 0.00001 0.00000 0.00008 0.00008 1.58546 A6 1.91897 -0.00001 0.00000 -0.00009 -0.00009 1.91888 A7 2.09446 0.00000 0.00000 -0.00008 -0.00008 2.09438 A8 2.09459 -0.00001 0.00000 -0.00002 -0.00002 2.09457 A9 1.91879 -0.00001 0.00000 -0.00004 -0.00004 1.91875 A10 2.01178 0.00001 0.00000 0.00011 0.00011 2.01189 A11 1.57398 0.00000 0.00000 -0.00011 -0.00011 1.57387 A12 1.58557 0.00001 0.00000 0.00015 0.00015 1.58572 A13 2.06623 0.00001 0.00000 0.00009 0.00009 2.06632 A14 2.08828 -0.00002 0.00000 -0.00005 -0.00005 2.08823 A15 2.11511 0.00001 0.00000 -0.00006 -0.00006 2.11506 A16 2.06627 0.00001 0.00000 0.00008 0.00008 2.06635 A17 2.08835 -0.00002 0.00000 -0.00009 -0.00009 2.08826 A18 2.11502 0.00002 0.00000 -0.00003 -0.00003 2.11499 A19 1.73427 -0.00002 0.00000 -0.00021 -0.00021 1.73406 A20 1.77365 0.00000 0.00000 0.00002 0.00002 1.77367 A21 1.55104 0.00001 0.00000 0.00000 0.00000 1.55103 A22 2.09428 0.00001 0.00000 0.00008 0.00008 2.09435 A23 2.11620 -0.00001 0.00000 -0.00004 -0.00004 2.11615 A24 2.00263 0.00000 0.00000 0.00004 0.00004 2.00267 A25 1.73409 -0.00002 0.00000 -0.00019 -0.00019 1.73390 A26 1.77364 0.00001 0.00000 0.00006 0.00006 1.77369 A27 1.55105 0.00001 0.00000 0.00005 0.00005 1.55110 A28 2.09445 0.00000 0.00000 -0.00001 -0.00001 2.09444 A29 2.11607 0.00000 0.00000 0.00001 0.00001 2.11608 A30 2.00265 0.00000 0.00000 0.00003 0.00003 2.00269 D1 0.00029 0.00000 0.00000 0.00010 0.00010 0.00039 D2 2.69716 0.00000 0.00000 0.00015 0.00015 2.69731 D3 -1.78554 0.00001 0.00000 0.00030 0.00030 -1.78523 D4 -2.69624 -0.00001 0.00000 -0.00014 -0.00014 -2.69638 D5 0.00063 -0.00001 0.00000 -0.00009 -0.00009 0.00054 D6 1.80112 0.00001 0.00000 0.00006 0.00006 1.80118 D7 1.78656 -0.00001 0.00000 -0.00018 -0.00018 1.78638 D8 -1.79976 -0.00001 0.00000 -0.00013 -0.00013 -1.79989 D9 0.00073 0.00000 0.00000 0.00003 0.00003 0.00076 D10 3.03698 -0.00001 0.00000 0.00003 0.00003 3.03701 D11 -1.09163 0.00000 0.00000 0.00005 0.00005 -1.09158 D12 0.91627 0.00000 0.00000 0.00009 0.00009 0.91636 D13 -1.23439 0.00000 0.00000 0.00019 0.00019 -1.23421 D14 0.92019 0.00000 0.00000 0.00020 0.00020 0.92039 D15 2.92808 0.00001 0.00000 0.00025 0.00025 2.92833 D16 0.90385 0.00000 0.00000 0.00018 0.00018 0.90403 D17 3.05843 0.00000 0.00000 0.00020 0.00020 3.05863 D18 -1.21686 0.00000 0.00000 0.00024 0.00024 -1.21662 D19 -0.90515 0.00000 0.00000 -0.00021 -0.00021 -0.90536 D20 -3.05984 0.00000 0.00000 -0.00015 -0.00015 -3.05999 D21 1.21542 0.00000 0.00000 -0.00020 -0.00020 1.21522 D22 -3.03820 0.00001 0.00000 -0.00007 -0.00007 -3.03827 D23 1.09029 0.00001 0.00000 -0.00001 -0.00001 1.09028 D24 -0.91764 0.00001 0.00000 -0.00006 -0.00006 -0.91769 D25 1.23310 0.00000 0.00000 -0.00018 -0.00018 1.23292 D26 -0.92160 0.00000 0.00000 -0.00012 -0.00012 -0.92172 D27 -2.92952 0.00000 0.00000 -0.00017 -0.00017 -2.92969 D28 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00008 D29 -2.96473 -0.00001 0.00000 0.00018 0.00018 -2.96454 D30 2.96489 0.00000 0.00000 -0.00017 -0.00017 2.96472 D31 0.00002 0.00000 0.00000 0.00007 0.00007 0.00009 D32 1.91995 -0.00001 0.00000 -0.00040 -0.00040 1.91955 D33 0.01183 0.00000 0.00000 -0.00032 -0.00032 0.01151 D34 -2.71570 -0.00001 0.00000 -0.00054 -0.00054 -2.71625 D35 -1.04260 -0.00002 0.00000 -0.00031 -0.00031 -1.04290 D36 -2.95072 -0.00001 0.00000 -0.00022 -0.00022 -2.95094 D37 0.60493 -0.00002 0.00000 -0.00045 -0.00045 0.60449 D38 -1.91981 0.00001 0.00000 0.00045 0.00045 -1.91935 D39 -0.01176 0.00001 0.00000 0.00039 0.00039 -0.01137 D40 2.71597 0.00001 0.00000 0.00051 0.00051 2.71648 D41 1.04286 0.00001 0.00000 0.00022 0.00022 1.04308 D42 2.95091 0.00001 0.00000 0.00016 0.00016 2.95107 D43 -0.60455 0.00002 0.00000 0.00028 0.00028 -0.60427 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-6.001792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3828 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,16) 2.1192 -DE/DX = 0.0 ! ! R8 R(7,9) 1.1018 -DE/DX = 0.0 ! ! R9 R(8,10) 1.1018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3975 -DE/DX = 0.0 ! ! R11 R(9,15) 1.3818 -DE/DX = 0.0 ! ! R12 R(10,16) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0989 -DE/DX = 0.0 ! ! R14 R(12,15) 1.1008 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2621 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9989 -DE/DX = 0.0 ! ! A3 A(2,1,15) 90.1989 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0135 -DE/DX = 0.0 ! ! A5 A(3,1,15) 90.8354 -DE/DX = 0.0 ! ! A6 A(4,1,15) 109.9488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0037 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0113 -DE/DX = 0.0 ! ! A9 A(1,4,16) 109.9386 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2667 -DE/DX = 0.0 ! ! A11 A(5,4,16) 90.1822 -DE/DX = 0.0 ! ! A12 A(6,4,16) 90.8464 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.3864 -DE/DX = 0.0 ! ! A14 A(7,9,15) 119.6496 -DE/DX = 0.0 ! ! A15 A(10,9,15) 121.1871 -DE/DX = 0.0 ! ! A16 A(8,10,9) 118.3885 -DE/DX = 0.0 ! ! A17 A(8,10,16) 119.6538 -DE/DX = 0.0 ! ! A18 A(9,10,16) 121.1818 -DE/DX = 0.0 ! ! A19 A(1,15,9) 99.3662 -DE/DX = 0.0 ! ! A20 A(1,15,11) 101.6228 -DE/DX = 0.0 ! ! A21 A(1,15,12) 88.8678 -DE/DX = 0.0 ! ! A22 A(9,15,11) 119.9932 -DE/DX = 0.0 ! ! A23 A(9,15,12) 121.2491 -DE/DX = 0.0 ! ! A24 A(11,15,12) 114.7421 -DE/DX = 0.0 ! ! A25 A(4,16,10) 99.3558 -DE/DX = 0.0 ! ! A26 A(4,16,13) 101.6219 -DE/DX = 0.0 ! ! A27 A(4,16,14) 88.8685 -DE/DX = 0.0 ! ! A28 A(10,16,13) 120.0032 -DE/DX = 0.0 ! ! A29 A(10,16,14) 121.2416 -DE/DX = 0.0 ! ! A30 A(13,16,14) 114.7436 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0165 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.5358 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) -102.3037 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.4832 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0361 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 103.1966 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 102.3622 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -103.1186 -DE/DX = 0.0 ! ! D9 D(15,1,4,16) 0.042 -DE/DX = 0.0 ! ! D10 D(2,1,15,9) 174.006 -DE/DX = 0.0 ! ! D11 D(2,1,15,11) -62.5456 -DE/DX = 0.0 ! ! D12 D(2,1,15,12) 52.4985 -DE/DX = 0.0 ! ! D13 D(3,1,15,9) -70.7256 -DE/DX = 0.0 ! ! D14 D(3,1,15,11) 52.7228 -DE/DX = 0.0 ! ! D15 D(3,1,15,12) 167.7668 -DE/DX = 0.0 ! ! D16 D(4,1,15,9) 51.7868 -DE/DX = 0.0 ! ! D17 D(4,1,15,11) 175.2351 -DE/DX = 0.0 ! ! D18 D(4,1,15,12) -69.7208 -DE/DX = 0.0 ! ! D19 D(1,4,16,10) -51.861 -DE/DX = 0.0 ! ! D20 D(1,4,16,13) -175.316 -DE/DX = 0.0 ! ! D21 D(1,4,16,14) 69.6383 -DE/DX = 0.0 ! ! D22 D(5,4,16,10) -174.076 -DE/DX = 0.0 ! ! D23 D(5,4,16,13) 62.469 -DE/DX = 0.0 ! ! D24 D(5,4,16,14) -52.5767 -DE/DX = 0.0 ! ! D25 D(6,4,16,10) 70.6513 -DE/DX = 0.0 ! ! D26 D(6,4,16,13) -52.8037 -DE/DX = 0.0 ! ! D27 D(6,4,16,14) -167.8494 -DE/DX = 0.0 ! ! D28 D(7,9,10,8) 0.0081 -DE/DX = 0.0 ! ! D29 D(7,9,10,16) -169.8664 -DE/DX = 0.0 ! ! D30 D(15,9,10,8) 169.8756 -DE/DX = 0.0 ! ! D31 D(15,9,10,16) 0.0012 -DE/DX = 0.0 ! ! D32 D(7,9,15,1) 110.005 -DE/DX = 0.0 ! ! D33 D(7,9,15,11) 0.6775 -DE/DX = 0.0 ! ! D34 D(7,9,15,12) -155.5983 -DE/DX = 0.0 ! ! D35 D(10,9,15,1) -59.7365 -DE/DX = 0.0 ! ! D36 D(10,9,15,11) -169.064 -DE/DX = 0.0 ! ! D37 D(10,9,15,12) 34.6602 -DE/DX = 0.0 ! ! D38 D(8,10,16,4) -109.9968 -DE/DX = 0.0 ! ! D39 D(8,10,16,13) -0.6738 -DE/DX = 0.0 ! ! D40 D(8,10,16,14) 155.6137 -DE/DX = 0.0 ! ! D41 D(9,10,16,4) 59.7515 -DE/DX = 0.0 ! ! D42 D(9,10,16,13) 169.0745 -DE/DX = 0.0 ! ! D43 D(9,10,16,14) -34.638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468682 -0.691416 -0.227829 2 1 0 1.999962 -1.241143 0.563352 3 1 0 1.329827 -1.241855 -1.169623 4 6 0 1.468600 0.691360 -0.228387 5 1 0 2.000015 1.241868 0.562155 6 1 0 1.329084 1.240986 -1.170558 7 1 0 -1.816917 -1.222329 -1.089976 8 1 0 -1.816857 1.222868 -1.089679 9 6 0 -1.241881 -0.698595 -0.309528 10 6 0 -1.241792 0.698901 -0.309415 11 1 0 -0.270158 -2.498139 0.363227 12 1 0 -0.107227 -1.047876 1.504274 13 1 0 -0.269704 2.498140 0.363986 14 1 0 -0.106822 1.047263 1.504292 15 6 0 -0.384222 -1.414277 0.503915 16 6 0 -0.383971 1.414238 0.504176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100194 0.000000 3 H 1.099655 1.858032 0.000000 4 C 1.382776 2.154940 2.154647 0.000000 5 H 2.154989 2.483011 3.101144 1.100191 0.000000 6 H 2.154623 3.101207 2.482841 1.099653 1.858075 7 H 3.438070 4.159617 3.147813 3.898610 4.834333 8 H 3.898978 4.834456 3.997859 3.437811 4.159018 9 C 2.711804 3.400857 2.765607 3.047173 3.877515 10 C 3.047344 3.877430 3.334624 2.711613 3.400554 11 H 2.576269 2.602602 2.547122 3.680516 4.379603 12 H 2.368699 2.315801 3.041789 2.917240 3.251306 13 H 3.680421 4.378741 4.347186 2.576249 2.601753 14 H 2.916412 3.249724 3.801822 2.368713 2.316087 15 C 2.119252 2.391201 2.401754 2.898779 3.569746 16 C 2.898608 3.568989 3.576806 2.119249 2.390913 6 7 8 9 10 6 H 0.000000 7 H 3.996466 0.000000 8 H 3.147033 2.445197 0.000000 9 C 3.333648 1.101845 2.152034 0.000000 10 C 2.764928 2.152015 1.101840 1.397496 0.000000 11 H 4.346393 2.476278 4.283586 2.152953 3.408458 12 H 3.802184 3.111850 3.848078 2.167790 2.761872 13 H 2.547820 4.283663 2.476518 3.408499 2.153065 14 H 3.042068 3.847818 3.111871 2.761579 2.167729 15 C 3.576268 2.151731 3.398016 1.381835 2.421250 16 C 2.401938 3.397961 2.151780 2.421195 1.381845 11 12 13 14 15 11 H 0.000000 12 H 1.852512 0.000000 13 H 4.996280 3.728389 0.000000 14 H 3.728081 2.095139 1.852532 0.000000 15 C 1.098891 1.100770 3.916593 2.671494 0.000000 16 C 3.916570 2.671851 1.098888 1.100780 2.828515 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.456251 -0.691326 -0.251769 2 1 0 2.001194 -1.241024 0.530085 3 1 0 1.301150 -1.241763 -1.191026 4 6 0 1.456056 0.691450 -0.252304 5 1 0 2.001040 1.241987 0.528926 6 1 0 1.300205 1.241079 -1.191909 7 1 0 -1.843745 -1.222473 -1.056899 8 1 0 -1.843862 1.222724 -1.056565 9 6 0 -1.255320 -0.698707 -0.286517 10 6 0 -1.255333 0.698789 -0.286385 11 1 0 -0.271958 -2.498188 0.369282 12 1 0 -0.089401 -1.047929 1.507359 13 1 0 -0.271864 2.498091 0.370110 14 1 0 -0.089152 1.047210 1.507403 15 6 0 -0.383650 -1.414336 0.511940 16 6 0 -0.383605 1.414178 0.512241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769401 3.8577932 2.4537845 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17087 -1.10552 -0.89139 -0.80929 Alpha occ. eigenvalues -- -0.68407 -0.61837 -0.58400 -0.53128 -0.51044 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45569 -0.43858 -0.42474 Alpha occ. eigenvalues -- -0.32502 -0.32392 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15509 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20738 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212110 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895400 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895368 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165105 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890056 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 0.897616 0.000000 0.000000 0.000000 14 H 0.000000 0.890063 0.000000 0.000000 15 C 0.000000 0.000000 4.169157 0.000000 16 C 0.000000 0.000000 0.000000 4.169175 Mulliken charges: 1 1 C -0.212110 2 H 0.104600 3 H 0.107992 4 C -0.212087 5 H 0.104632 6 H 0.107988 7 H 0.121457 8 H 0.121466 9 C -0.165131 10 C -0.165105 11 H 0.102365 12 H 0.109944 13 H 0.102384 14 H 0.109937 15 C -0.169157 16 C -0.169175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000482 4 C 0.000533 9 C -0.043674 10 C -0.043639 15 C 0.043152 16 C 0.043145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0002 Z= 0.1263 Tot= 0.5603 N-N= 1.421982514637D+02 E-N=-2.403639310666D+02 KE=-2.140093342020D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RAM1|ZDO|C6H10|KR411|29-Oct-2013|0| |# opt=(ts,modredundant) freq am1 geom=connectivity||Title Card Requir ed||0,1|C,1.4686815578,-0.6914158098,-0.2278289077|H,1.9999621433,-1.2 41142759,0.563352247|H,1.3298273297,-1.2418554603,-1.1696229567|C,1.46 85995637,0.6913601078,-0.2283874474|H,2.0000153642,1.2418682485,0.5621 554111|H,1.3290843855,1.2409857291,-1.1705575977|H,-1.816917061,-1.222 3289384,-1.0899762933|H,-1.8168566332,1.2228680532,-1.0896791133|C,-1. 241881479,-0.6985946097,-0.3095278694|C,-1.2417920062,0.6989009418,-0. 3094153946|H,-0.2701583296,-2.4981394977,0.3632269981|H,-0.1072273326, -1.0478761159,1.5042741699|H,-0.2697039898,2.4981403052,0.3639860003|H ,-0.1068223357,1.0472625495,1.5042924926|C,-0.3842223551,-1.4142767032 ,0.5039145549|C,-0.3839708221,1.414237959,0.5041757063||Version=EM64W- G09RevD.01|State=1-A|HF=0.1116547|RMSD=8.148e-009|RMSF=3.427e-005|Dipo le=0.2138938,0.0000615,0.0533935|PG=C01 [X(C6H10)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:05:17 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=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=2,116=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4686815578,-0.6914158098,-0.2278289077 H,0,1.9999621433,-1.241142759,0.563352247 H,0,1.3298273297,-1.2418554603,-1.1696229567 C,0,1.4685995637,0.6913601078,-0.2283874474 H,0,2.0000153642,1.2418682485,0.5621554111 H,0,1.3290843855,1.2409857291,-1.1705575977 H,0,-1.816917061,-1.2223289384,-1.0899762933 H,0,-1.8168566332,1.2228680532,-1.0896791133 C,0,-1.241881479,-0.6985946097,-0.3095278694 C,0,-1.2417920062,0.6989009418,-0.3094153946 H,0,-0.2701583296,-2.4981394977,0.3632269981 H,0,-0.1072273326,-1.0478761159,1.5042741699 H,0,-0.2697039898,2.4981403052,0.3639860003 H,0,-0.1068223357,1.0472625495,1.5042924926 C,0,-0.3842223551,-1.4142767032,0.5039145549 C,0,-0.3839708221,1.414237959,0.5041757063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.1192 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(9,15) 1.3818 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.3818 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(12,15) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2621 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9989 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 90.1989 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0135 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 90.8354 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 109.9488 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.0037 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0113 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 109.9386 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.2667 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 90.1822 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 90.8464 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.3864 calculate D2E/DX2 analytically ! ! A14 A(7,9,15) 119.6496 calculate D2E/DX2 analytically ! ! A15 A(10,9,15) 121.1871 calculate D2E/DX2 analytically ! ! A16 A(8,10,9) 118.3885 calculate D2E/DX2 analytically ! ! A17 A(8,10,16) 119.6538 calculate D2E/DX2 analytically ! ! A18 A(9,10,16) 121.1818 calculate D2E/DX2 analytically ! ! A19 A(1,15,9) 99.3662 calculate D2E/DX2 analytically ! ! A20 A(1,15,11) 101.6228 calculate D2E/DX2 analytically ! ! A21 A(1,15,12) 88.8678 calculate D2E/DX2 analytically ! ! A22 A(9,15,11) 119.9932 calculate D2E/DX2 analytically ! ! A23 A(9,15,12) 121.2491 calculate D2E/DX2 analytically ! ! A24 A(11,15,12) 114.7421 calculate D2E/DX2 analytically ! ! A25 A(4,16,10) 99.3558 calculate D2E/DX2 analytically ! ! A26 A(4,16,13) 101.6219 calculate D2E/DX2 analytically ! ! A27 A(4,16,14) 88.8685 calculate D2E/DX2 analytically ! ! A28 A(10,16,13) 120.0032 calculate D2E/DX2 analytically ! ! A29 A(10,16,14) 121.2416 calculate D2E/DX2 analytically ! ! A30 A(13,16,14) 114.7436 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0165 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.5358 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) -102.3037 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -154.4832 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0361 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 103.1966 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 102.3622 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -103.1186 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,16) 0.042 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,9) 174.006 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,11) -62.5456 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,12) 52.4985 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,9) -70.7256 calculate D2E/DX2 analytically ! ! D14 D(3,1,15,11) 52.7228 calculate D2E/DX2 analytically ! ! D15 D(3,1,15,12) 167.7668 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,9) 51.7868 calculate D2E/DX2 analytically ! ! D17 D(4,1,15,11) 175.2351 calculate D2E/DX2 analytically ! ! D18 D(4,1,15,12) -69.7208 calculate D2E/DX2 analytically ! ! D19 D(1,4,16,10) -51.861 calculate D2E/DX2 analytically ! ! D20 D(1,4,16,13) -175.316 calculate D2E/DX2 analytically ! ! D21 D(1,4,16,14) 69.6383 calculate D2E/DX2 analytically ! ! D22 D(5,4,16,10) -174.076 calculate D2E/DX2 analytically ! ! D23 D(5,4,16,13) 62.469 calculate D2E/DX2 analytically ! ! D24 D(5,4,16,14) -52.5767 calculate D2E/DX2 analytically ! ! D25 D(6,4,16,10) 70.6513 calculate D2E/DX2 analytically ! ! D26 D(6,4,16,13) -52.8037 calculate D2E/DX2 analytically ! ! D27 D(6,4,16,14) -167.8494 calculate D2E/DX2 analytically ! ! D28 D(7,9,10,8) 0.0081 calculate D2E/DX2 analytically ! ! D29 D(7,9,10,16) -169.8664 calculate D2E/DX2 analytically ! ! D30 D(15,9,10,8) 169.8756 calculate D2E/DX2 analytically ! ! D31 D(15,9,10,16) 0.0012 calculate D2E/DX2 analytically ! ! D32 D(7,9,15,1) 110.005 calculate D2E/DX2 analytically ! ! D33 D(7,9,15,11) 0.6775 calculate D2E/DX2 analytically ! ! D34 D(7,9,15,12) -155.5983 calculate D2E/DX2 analytically ! ! D35 D(10,9,15,1) -59.7365 calculate D2E/DX2 analytically ! ! D36 D(10,9,15,11) -169.064 calculate D2E/DX2 analytically ! ! D37 D(10,9,15,12) 34.6602 calculate D2E/DX2 analytically ! ! D38 D(8,10,16,4) -109.9968 calculate D2E/DX2 analytically ! ! D39 D(8,10,16,13) -0.6738 calculate D2E/DX2 analytically ! ! D40 D(8,10,16,14) 155.6137 calculate D2E/DX2 analytically ! ! D41 D(9,10,16,4) 59.7515 calculate D2E/DX2 analytically ! ! D42 D(9,10,16,13) 169.0745 calculate D2E/DX2 analytically ! ! D43 D(9,10,16,14) -34.638 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468682 -0.691416 -0.227829 2 1 0 1.999962 -1.241143 0.563352 3 1 0 1.329827 -1.241855 -1.169623 4 6 0 1.468600 0.691360 -0.228387 5 1 0 2.000015 1.241868 0.562155 6 1 0 1.329084 1.240986 -1.170558 7 1 0 -1.816917 -1.222329 -1.089976 8 1 0 -1.816857 1.222868 -1.089679 9 6 0 -1.241881 -0.698595 -0.309528 10 6 0 -1.241792 0.698901 -0.309415 11 1 0 -0.270158 -2.498139 0.363227 12 1 0 -0.107227 -1.047876 1.504274 13 1 0 -0.269704 2.498140 0.363986 14 1 0 -0.106822 1.047263 1.504292 15 6 0 -0.384222 -1.414277 0.503915 16 6 0 -0.383971 1.414238 0.504176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100194 0.000000 3 H 1.099655 1.858032 0.000000 4 C 1.382776 2.154940 2.154647 0.000000 5 H 2.154989 2.483011 3.101144 1.100191 0.000000 6 H 2.154623 3.101207 2.482841 1.099653 1.858075 7 H 3.438070 4.159617 3.147813 3.898610 4.834333 8 H 3.898978 4.834456 3.997859 3.437811 4.159018 9 C 2.711804 3.400857 2.765607 3.047173 3.877515 10 C 3.047344 3.877430 3.334624 2.711613 3.400554 11 H 2.576269 2.602602 2.547122 3.680516 4.379603 12 H 2.368699 2.315801 3.041789 2.917240 3.251306 13 H 3.680421 4.378741 4.347186 2.576249 2.601753 14 H 2.916412 3.249724 3.801822 2.368713 2.316087 15 C 2.119252 2.391201 2.401754 2.898779 3.569746 16 C 2.898608 3.568989 3.576806 2.119249 2.390913 6 7 8 9 10 6 H 0.000000 7 H 3.996466 0.000000 8 H 3.147033 2.445197 0.000000 9 C 3.333648 1.101845 2.152034 0.000000 10 C 2.764928 2.152015 1.101840 1.397496 0.000000 11 H 4.346393 2.476278 4.283586 2.152953 3.408458 12 H 3.802184 3.111850 3.848078 2.167790 2.761872 13 H 2.547820 4.283663 2.476518 3.408499 2.153065 14 H 3.042068 3.847818 3.111871 2.761579 2.167729 15 C 3.576268 2.151731 3.398016 1.381835 2.421250 16 C 2.401938 3.397961 2.151780 2.421195 1.381845 11 12 13 14 15 11 H 0.000000 12 H 1.852512 0.000000 13 H 4.996280 3.728389 0.000000 14 H 3.728081 2.095139 1.852532 0.000000 15 C 1.098891 1.100770 3.916593 2.671494 0.000000 16 C 3.916570 2.671851 1.098888 1.100780 2.828515 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.456251 -0.691326 -0.251769 2 1 0 2.001194 -1.241024 0.530085 3 1 0 1.301150 -1.241763 -1.191026 4 6 0 1.456056 0.691450 -0.252304 5 1 0 2.001040 1.241987 0.528926 6 1 0 1.300205 1.241079 -1.191909 7 1 0 -1.843745 -1.222473 -1.056899 8 1 0 -1.843862 1.222724 -1.056565 9 6 0 -1.255320 -0.698707 -0.286517 10 6 0 -1.255333 0.698789 -0.286385 11 1 0 -0.271958 -2.498188 0.369282 12 1 0 -0.089401 -1.047929 1.507359 13 1 0 -0.271864 2.498091 0.370110 14 1 0 -0.089152 1.047210 1.507403 15 6 0 -0.383650 -1.414336 0.511940 16 6 0 -0.383605 1.414178 0.512241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769401 3.8577932 2.4537845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1982514637 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT+FRQ2.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=895124. 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) = 0.111654742973 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.97D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17087 -1.10552 -0.89139 -0.80929 Alpha occ. eigenvalues -- -0.68407 -0.61837 -0.58400 -0.53128 -0.51044 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45569 -0.43858 -0.42474 Alpha occ. eigenvalues -- -0.32502 -0.32392 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15509 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20738 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212110 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895400 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895368 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165105 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890056 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 0.897616 0.000000 0.000000 0.000000 14 H 0.000000 0.890063 0.000000 0.000000 15 C 0.000000 0.000000 4.169157 0.000000 16 C 0.000000 0.000000 0.000000 4.169175 Mulliken charges: 1 1 C -0.212110 2 H 0.104600 3 H 0.107992 4 C -0.212087 5 H 0.104632 6 H 0.107988 7 H 0.121457 8 H 0.121466 9 C -0.165131 10 C -0.165105 11 H 0.102365 12 H 0.109944 13 H 0.102384 14 H 0.109937 15 C -0.169157 16 C -0.169175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000482 4 C 0.000533 9 C -0.043674 10 C -0.043639 15 C 0.043152 16 C 0.043145 APT charges: 1 1 C -0.129014 2 H 0.064593 3 H 0.052424 4 C -0.128979 5 H 0.064649 6 H 0.052402 7 H 0.101533 8 H 0.101551 9 C -0.168901 10 C -0.168854 11 H 0.067306 12 H 0.044926 13 H 0.067332 14 H 0.044911 15 C -0.032936 16 C -0.032979 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011998 4 C -0.011928 9 C -0.067368 10 C -0.067304 15 C 0.079296 16 C 0.079263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0002 Z= 0.1263 Tot= 0.5603 N-N= 1.421982514637D+02 E-N=-2.403639310651D+02 KE=-2.140093342107D+01 Exact polarizability: 66.776 0.000 74.361 8.395 0.002 41.013 Approx polarizability: 55.360 -0.001 63.270 7.303 0.000 28.351 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 --- -956.2400 -6.0407 -3.4013 -0.4754 -0.0032 0.0146 Low frequencies --- 0.3116 146.8059 246.6922 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3266740 1.4048139 1.2383231 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 -- -956.2400 146.8054 246.6922 Red. masses -- 6.2232 1.9526 4.8568 Frc consts -- 3.3527 0.0248 0.1741 IR Inten -- 5.5887 0.2682 0.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 3 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 7 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 9 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 10 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 11 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 12 1 0.27 0.08 -0.16 -0.10 -0.12 -0.02 -0.07 -0.14 0.02 13 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 14 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 15 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 16 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 4 5 6 A A A Frequencies -- 272.2822 389.4897 422.0514 Red. masses -- 2.8222 2.8253 2.0656 Frc consts -- 0.1233 0.2525 0.2168 IR Inten -- 0.4635 0.0434 2.4899 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 3 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 5 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 6 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 7 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 8 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 9 6 -0.17 0.00 0.09 -0.10 0.00 -0.06 -0.11 0.03 0.12 10 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 11 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 12 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 13 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 14 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 15 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 16 6 0.03 0.03 -0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 7 8 9 A A A Frequencies -- 505.8778 629.6209 685.3018 Red. masses -- 3.5545 2.0821 1.0990 Frc consts -- 0.5359 0.4863 0.3041 IR Inten -- 0.8460 0.5503 1.2973 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 3 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 8 1 -0.25 0.06 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 9 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 10 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 11 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 12 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 13 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 14 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 15 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 16 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 729.5041 816.7956 876.2317 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.2780 0.3658 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 2 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 3 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 4 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 5 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 6 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 0.09 -0.42 -0.26 7 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 8 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 9 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 10 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 11 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 12 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.03 0.01 0.01 13 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 14 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 15 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 16 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 916.1394 923.2799 938.4291 Red. masses -- 1.2165 1.1509 1.0718 Frc consts -- 0.6016 0.5780 0.5561 IR Inten -- 2.4687 29.0168 0.9445 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 0.05 2 1 0.28 0.05 -0.13 0.08 -0.01 -0.05 0.42 0.03 -0.22 3 1 0.27 0.00 -0.09 0.09 0.04 -0.03 -0.49 -0.04 0.14 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 -0.05 5 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 -0.42 0.03 0.22 6 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 0.49 -0.04 -0.14 7 1 -0.08 -0.02 0.07 0.38 0.05 -0.32 -0.01 0.02 -0.03 8 1 -0.08 0.02 0.07 0.38 -0.05 -0.32 0.01 0.02 0.03 9 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 -0.01 0.00 -0.01 10 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 0.01 0.00 0.01 11 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 0.01 0.01 -0.03 12 1 -0.34 -0.20 0.20 0.24 0.01 -0.09 0.05 0.00 -0.02 13 1 -0.32 0.05 0.02 -0.37 0.05 0.13 -0.01 0.01 0.03 14 1 -0.34 0.20 0.20 0.24 -0.01 -0.09 -0.06 0.00 0.03 15 6 -0.03 -0.01 0.05 0.02 0.01 -0.03 0.00 0.00 -0.01 16 6 -0.03 0.01 0.05 0.02 -0.01 -0.03 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 984.3641 992.5031 1046.3901 Red. masses -- 1.4583 1.2844 1.0831 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6346 2.4864 1.3720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 2 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 3 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 4 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 5 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 7 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 9 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 10 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 11 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 12 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 13 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 14 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 15 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 16 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 19 20 21 A A A Frequencies -- 1088.5178 1100.6504 1101.1287 Red. masses -- 1.5754 1.2069 1.3597 Frc consts -- 1.0998 0.8615 0.9713 IR Inten -- 0.1025 35.2557 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 2 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.27 -0.10 0.13 3 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.30 -0.04 0.07 4 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 5 1 -0.12 0.04 0.06 -0.31 0.09 0.15 0.28 -0.10 -0.13 6 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.31 -0.04 -0.08 7 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 8 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 9 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 10 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 11 1 -0.21 0.11 -0.36 -0.27 -0.04 0.12 -0.38 0.00 -0.01 12 1 0.37 -0.22 0.02 -0.34 -0.05 0.11 -0.24 -0.18 0.15 13 1 0.21 0.11 0.36 -0.26 0.04 0.12 0.38 0.00 0.01 14 1 -0.37 -0.22 -0.02 -0.34 0.05 0.10 0.25 -0.19 -0.15 15 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 16 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 22 23 24 A A A Frequencies -- 1170.5833 1208.3250 1267.9966 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1932 1.0295 1.1076 IR Inten -- 0.0800 0.2401 0.4091 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 3 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 8 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 9 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 10 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 11 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 12 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 13 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 15 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 16 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 25 26 27 A A A Frequencies -- 1353.7443 1370.8293 1393.0681 Red. masses -- 1.1971 1.2474 1.1026 Frc consts -- 1.2926 1.3811 1.2607 IR Inten -- 0.0227 0.4075 0.7237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 2 1 0.08 0.39 0.16 0.02 -0.26 -0.17 0.02 0.16 0.11 3 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 5 1 0.08 -0.39 0.16 0.02 0.26 -0.17 -0.02 0.16 -0.11 6 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 7 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 8 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 9 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 10 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 11 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 12 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 13 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 14 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 15 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 16 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 28 29 30 A A A Frequencies -- 1395.6373 1484.0808 1540.8787 Red. masses -- 1.1157 1.8390 3.8010 Frc consts -- 1.2804 2.3864 5.3172 IR Inten -- 0.3020 0.9765 3.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 2 1 0.03 0.36 0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 3 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 4 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 5 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 6 1 0.16 0.37 0.22 0.08 0.04 0.04 0.28 0.12 0.18 7 1 0.02 -0.06 0.02 0.09 -0.07 0.12 -0.12 0.05 -0.05 8 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 -0.12 -0.05 -0.05 9 6 -0.01 0.01 -0.02 0.06 0.07 0.05 0.01 -0.20 0.01 10 6 0.01 0.01 0.02 0.06 -0.07 0.05 0.01 0.20 0.01 11 1 0.10 -0.01 0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 12 1 0.08 -0.17 0.04 0.03 -0.42 0.07 -0.19 -0.03 0.08 13 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 14 1 -0.08 -0.17 -0.04 0.03 0.42 0.07 -0.19 0.03 0.08 15 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 16 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 31 32 33 A A A Frequencies -- 1689.7853 1720.5678 3144.6684 Red. masses -- 6.6529 8.8668 1.0978 Frc consts -- 11.1923 15.4654 6.3963 IR Inten -- 3.8874 0.0636 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 3 1 -0.01 -0.01 0.01 0.03 -0.03 0.19 0.06 0.24 0.38 4 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 5 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 6 1 0.01 -0.01 -0.01 0.03 0.03 0.19 -0.06 0.24 -0.38 7 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 8 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 9 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 10 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 11 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 12 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 13 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 14 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 15 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 16 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 3149.1399 3150.6230 3174.2559 Red. masses -- 1.0938 1.0915 1.1089 Frc consts -- 6.3909 6.3834 6.5828 IR Inten -- 3.0279 0.7719 7.5481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 3 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 5 1 -0.02 -0.03 -0.03 0.08 0.09 0.11 -0.28 -0.30 -0.40 6 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.34 7 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 8 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 9 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 12 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 13 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 14 1 0.16 -0.18 0.53 0.14 -0.15 0.45 0.00 0.00 -0.01 15 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 16 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3174.5745 3183.4494 3187.2644 Red. masses -- 1.0850 1.0858 1.0504 Frc consts -- 6.4427 6.4836 6.2870 IR Inten -- 12.3611 42.2596 18.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 1 0.00 0.00 0.01 0.05 -0.05 0.07 -0.20 0.19 -0.29 3 1 0.00 0.02 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.20 -0.19 -0.29 6 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.05 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 11 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.08 -0.01 12 1 0.08 0.08 0.26 0.07 0.07 0.22 0.02 0.03 0.06 13 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.08 -0.01 14 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 15 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 16 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3195.9092 3197.8342 3198.6004 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3298 6.3561 6.3316 IR Inten -- 2.5725 4.4051 40.3258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.19 0.18 -0.28 3 1 -0.05 -0.16 -0.28 0.01 0.03 0.05 0.06 0.20 0.35 4 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 5 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.19 0.18 0.28 6 1 0.05 -0.16 0.28 0.01 -0.03 0.05 -0.06 0.20 -0.35 7 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 8 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.47 0.07 -0.06 0.61 0.09 -0.04 0.36 0.05 12 1 -0.08 -0.11 -0.26 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 13 1 0.05 0.47 -0.07 -0.06 -0.61 0.09 0.04 0.36 -0.05 14 1 0.08 -0.11 0.26 -0.08 0.12 -0.29 0.06 -0.09 0.21 15 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 16 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.32943 467.81699 735.49295 X 0.99964 -0.00002 0.02692 Y 0.00002 1.00000 0.00000 Z -0.02692 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18514 0.11776 Rotational constants (GHZ): 4.37694 3.85779 2.45378 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.5 (Joules/Mol) 88.86771 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.22 354.93 391.75 560.39 607.24 (Kelvin) 727.84 905.88 986.00 1049.59 1175.19 1260.70 1318.12 1328.39 1350.19 1416.28 1427.99 1505.52 1566.13 1583.59 1584.28 1684.21 1738.51 1824.36 1947.73 1972.32 2004.31 2008.01 2135.26 2216.98 2431.22 2475.51 4524.47 4530.90 4533.04 4567.04 4567.50 4580.27 4585.76 4598.19 4600.96 4602.07 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112357 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.926 10.996 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208632D-51 -51.680620 -118.999025 Total V=0 0.288263D+14 13.459790 30.992311 Vib (Bot) 0.529403D-64 -64.276213 -148.001450 Vib (Bot) 1 0.138247D+01 0.140656 0.323872 Vib (Bot) 2 0.792388D+00 -0.101062 -0.232704 Vib (Bot) 3 0.708956D+00 -0.149381 -0.343962 Vib (Bot) 4 0.461108D+00 -0.336198 -0.774124 Vib (Bot) 5 0.415385D+00 -0.381549 -0.878550 Vib (Bot) 6 0.323188D+00 -0.490544 -1.129520 Vib (V=0) 0.731470D+01 0.864196 1.989886 Vib (V=0) 1 0.197011D+01 0.294490 0.678089 Vib (V=0) 2 0.143695D+01 0.157442 0.362524 Vib (V=0) 3 0.136754D+01 0.135939 0.313010 Vib (V=0) 4 0.118016D+01 0.071942 0.165652 Vib (V=0) 5 0.115003D+01 0.060711 0.139792 Vib (V=0) 6 0.109536D+01 0.039556 0.091081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134833D+06 5.129796 11.811791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001026 -0.000147660 -0.000041796 2 1 -0.000002856 -0.000000729 0.000030664 3 1 -0.000004549 0.000010578 -0.000008656 4 6 -0.000022796 0.000143807 -0.000033314 5 1 0.000001080 -0.000001756 0.000029065 6 1 0.000009049 -0.000006841 -0.000008021 7 1 0.000011763 -0.000007486 -0.000003752 8 1 0.000014849 0.000008687 -0.000003837 9 6 -0.000011002 0.000040913 -0.000021167 10 6 -0.000008789 -0.000033008 0.000001832 11 1 -0.000005772 -0.000005947 0.000010461 12 1 0.000007550 0.000011788 -0.000010118 13 1 -0.000013688 0.000001127 0.000003946 14 1 0.000006332 -0.000000765 -0.000008528 15 6 0.000009687 -0.000032369 0.000033854 16 6 0.000008116 0.000019661 0.000029368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147660 RMS 0.000034275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131317 RMS 0.000016722 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09593 0.00173 0.01117 0.01184 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03445 0.03588 0.04542 0.04689 Eigenvalues --- 0.04858 0.05283 0.05369 0.05525 0.06490 Eigenvalues --- 0.06678 0.06759 0.08099 0.10012 0.11567 Eigenvalues --- 0.11661 0.13399 0.15901 0.34581 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36507 Eigenvalues --- 0.36919 0.37147 0.37440 0.46861 0.60936 Eigenvalues --- 0.61221 0.72715 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 R3 1 0.57802 0.57798 -0.17513 0.17496 -0.15632 D37 D43 D34 D40 R10 1 -0.15252 0.15247 -0.14065 0.14060 0.13471 Angle between quadratic step and forces= 72.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047283 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07906 0.00002 0.00000 0.00005 0.00005 2.07911 R2 2.07805 0.00000 0.00000 -0.00003 -0.00003 2.07801 R3 2.61307 0.00013 0.00000 0.00026 0.00026 2.61333 R4 4.00481 -0.00001 0.00000 0.00002 0.00002 4.00483 R5 2.07906 0.00002 0.00000 0.00005 0.00005 2.07911 R6 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R7 4.00480 0.00000 0.00000 0.00003 0.00003 4.00483 R8 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.64088 0.00000 0.00000 -0.00003 -0.00003 2.64085 R11 2.61129 0.00003 0.00000 0.00005 0.00005 2.61134 R12 2.61131 0.00001 0.00000 0.00003 0.00003 2.61134 R13 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R14 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R16 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A1 2.01170 0.00001 0.00000 0.00029 0.00029 2.01199 A2 2.09438 0.00000 0.00000 -0.00014 -0.00014 2.09424 A3 1.57427 -0.00001 0.00000 -0.00039 -0.00039 1.57387 A4 2.09463 0.00000 0.00000 -0.00008 -0.00008 2.09455 A5 1.58538 0.00001 0.00000 0.00040 0.00040 1.58578 A6 1.91897 -0.00001 0.00000 -0.00013 -0.00013 1.91884 A7 2.09446 0.00000 0.00000 -0.00022 -0.00022 2.09424 A8 2.09459 -0.00001 0.00000 -0.00004 -0.00004 2.09455 A9 1.91879 -0.00001 0.00000 0.00005 0.00005 1.91884 A10 2.01178 0.00001 0.00000 0.00021 0.00021 2.01199 A11 1.57398 0.00000 0.00000 -0.00010 -0.00010 1.57387 A12 1.58557 0.00001 0.00000 0.00021 0.00021 1.58578 A13 2.06623 0.00001 0.00000 0.00012 0.00012 2.06635 A14 2.08828 -0.00002 0.00000 -0.00008 -0.00008 2.08820 A15 2.11511 0.00001 0.00000 -0.00005 -0.00005 2.11507 A16 2.06627 0.00001 0.00000 0.00008 0.00008 2.06635 A17 2.08835 -0.00002 0.00000 -0.00015 -0.00015 2.08820 A18 2.11502 0.00002 0.00000 0.00004 0.00004 2.11507 A19 1.73427 -0.00002 0.00000 -0.00048 -0.00048 1.73379 A20 1.77365 0.00000 0.00000 0.00027 0.00027 1.77392 A21 1.55104 0.00001 0.00000 0.00004 0.00004 1.55107 A22 2.09428 0.00001 0.00000 0.00010 0.00010 2.09438 A23 2.11620 -0.00001 0.00000 -0.00005 -0.00005 2.11615 A24 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A25 1.73409 -0.00002 0.00000 -0.00029 -0.00029 1.73379 A26 1.77364 0.00001 0.00000 0.00029 0.00029 1.77392 A27 1.55105 0.00001 0.00000 0.00003 0.00003 1.55107 A28 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A29 2.11607 0.00000 0.00000 0.00008 0.00008 2.11615 A30 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 D1 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D2 2.69716 0.00000 0.00000 -0.00036 -0.00036 2.69679 D3 -1.78554 0.00001 0.00000 -0.00008 -0.00008 -1.78562 D4 -2.69624 -0.00001 0.00000 -0.00055 -0.00055 -2.69679 D5 0.00063 -0.00001 0.00000 -0.00063 -0.00063 0.00000 D6 1.80112 0.00001 0.00000 -0.00035 -0.00035 1.80077 D7 1.78656 -0.00001 0.00000 -0.00094 -0.00094 1.78562 D8 -1.79976 -0.00001 0.00000 -0.00101 -0.00101 -1.80077 D9 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D10 3.03698 -0.00001 0.00000 0.00055 0.00055 3.03753 D11 -1.09163 0.00000 0.00000 0.00058 0.00058 -1.09105 D12 0.91627 0.00000 0.00000 0.00063 0.00063 0.91690 D13 -1.23439 0.00000 0.00000 0.00083 0.00083 -1.23356 D14 0.92019 0.00000 0.00000 0.00087 0.00087 0.92105 D15 2.92808 0.00001 0.00000 0.00091 0.00091 2.92900 D16 0.90385 0.00000 0.00000 0.00090 0.00090 0.90475 D17 3.05843 0.00000 0.00000 0.00093 0.00093 3.05936 D18 -1.21686 0.00000 0.00000 0.00097 0.00097 -1.21588 D19 -0.90515 0.00000 0.00000 0.00040 0.00040 -0.90475 D20 -3.05984 0.00000 0.00000 0.00048 0.00048 -3.05936 D21 1.21542 0.00000 0.00000 0.00047 0.00047 1.21588 D22 -3.03820 0.00001 0.00000 0.00067 0.00067 -3.03753 D23 1.09029 0.00001 0.00000 0.00076 0.00076 1.09105 D24 -0.91764 0.00001 0.00000 0.00074 0.00074 -0.91690 D25 1.23310 0.00000 0.00000 0.00046 0.00046 1.23356 D26 -0.92160 0.00000 0.00000 0.00055 0.00055 -0.92105 D27 -2.92952 0.00000 0.00000 0.00053 0.00053 -2.92900 D28 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D29 -2.96473 -0.00001 0.00000 0.00006 0.00006 -2.96467 D30 2.96489 0.00000 0.00000 -0.00022 -0.00022 2.96467 D31 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D32 1.91995 -0.00001 0.00000 -0.00055 -0.00055 1.91940 D33 0.01183 0.00000 0.00000 -0.00060 -0.00060 0.01123 D34 -2.71570 -0.00001 0.00000 -0.00081 -0.00081 -2.71651 D35 -1.04260 -0.00002 0.00000 -0.00049 -0.00049 -1.04308 D36 -2.95072 -0.00001 0.00000 -0.00053 -0.00053 -2.95126 D37 0.60493 -0.00002 0.00000 -0.00075 -0.00075 0.60419 D38 -1.91981 0.00001 0.00000 0.00041 0.00041 -1.91940 D39 -0.01176 0.00001 0.00000 0.00053 0.00053 -0.01123 D40 2.71597 0.00001 0.00000 0.00054 0.00054 2.71651 D41 1.04286 0.00001 0.00000 0.00022 0.00022 1.04308 D42 2.95091 0.00001 0.00000 0.00035 0.00035 2.95126 D43 -0.60455 0.00002 0.00000 0.00036 0.00036 -0.60419 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-9.808842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3828 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,16) 2.1192 -DE/DX = 0.0 ! ! R8 R(7,9) 1.1018 -DE/DX = 0.0 ! ! R9 R(8,10) 1.1018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3975 -DE/DX = 0.0 ! ! R11 R(9,15) 1.3818 -DE/DX = 0.0 ! ! R12 R(10,16) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0989 -DE/DX = 0.0 ! ! R14 R(12,15) 1.1008 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2621 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9989 -DE/DX = 0.0 ! ! A3 A(2,1,15) 90.1989 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0135 -DE/DX = 0.0 ! ! A5 A(3,1,15) 90.8354 -DE/DX = 0.0 ! ! A6 A(4,1,15) 109.9488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.0037 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0113 -DE/DX = 0.0 ! ! A9 A(1,4,16) 109.9386 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2667 -DE/DX = 0.0 ! ! A11 A(5,4,16) 90.1822 -DE/DX = 0.0 ! ! A12 A(6,4,16) 90.8464 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.3864 -DE/DX = 0.0 ! ! A14 A(7,9,15) 119.6496 -DE/DX = 0.0 ! ! A15 A(10,9,15) 121.1871 -DE/DX = 0.0 ! ! A16 A(8,10,9) 118.3885 -DE/DX = 0.0 ! ! A17 A(8,10,16) 119.6538 -DE/DX = 0.0 ! ! A18 A(9,10,16) 121.1818 -DE/DX = 0.0 ! ! A19 A(1,15,9) 99.3662 -DE/DX = 0.0 ! ! A20 A(1,15,11) 101.6228 -DE/DX = 0.0 ! ! A21 A(1,15,12) 88.8678 -DE/DX = 0.0 ! ! A22 A(9,15,11) 119.9932 -DE/DX = 0.0 ! ! A23 A(9,15,12) 121.2491 -DE/DX = 0.0 ! ! A24 A(11,15,12) 114.7421 -DE/DX = 0.0 ! ! A25 A(4,16,10) 99.3558 -DE/DX = 0.0 ! ! A26 A(4,16,13) 101.6219 -DE/DX = 0.0 ! ! A27 A(4,16,14) 88.8685 -DE/DX = 0.0 ! ! A28 A(10,16,13) 120.0032 -DE/DX = 0.0 ! ! A29 A(10,16,14) 121.2416 -DE/DX = 0.0 ! ! A30 A(13,16,14) 114.7436 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0165 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.5358 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) -102.3037 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -154.4832 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0361 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 103.1966 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 102.3622 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -103.1186 -DE/DX = 0.0 ! ! D9 D(15,1,4,16) 0.042 -DE/DX = 0.0 ! ! D10 D(2,1,15,9) 174.006 -DE/DX = 0.0 ! ! D11 D(2,1,15,11) -62.5456 -DE/DX = 0.0 ! ! D12 D(2,1,15,12) 52.4985 -DE/DX = 0.0 ! ! D13 D(3,1,15,9) -70.7256 -DE/DX = 0.0 ! ! D14 D(3,1,15,11) 52.7228 -DE/DX = 0.0 ! ! D15 D(3,1,15,12) 167.7668 -DE/DX = 0.0 ! ! D16 D(4,1,15,9) 51.7868 -DE/DX = 0.0 ! ! D17 D(4,1,15,11) 175.2351 -DE/DX = 0.0 ! ! D18 D(4,1,15,12) -69.7208 -DE/DX = 0.0 ! ! D19 D(1,4,16,10) -51.861 -DE/DX = 0.0 ! ! D20 D(1,4,16,13) -175.316 -DE/DX = 0.0 ! ! D21 D(1,4,16,14) 69.6383 -DE/DX = 0.0 ! ! D22 D(5,4,16,10) -174.076 -DE/DX = 0.0 ! ! D23 D(5,4,16,13) 62.469 -DE/DX = 0.0 ! ! D24 D(5,4,16,14) -52.5767 -DE/DX = 0.0 ! ! D25 D(6,4,16,10) 70.6513 -DE/DX = 0.0 ! ! D26 D(6,4,16,13) -52.8037 -DE/DX = 0.0 ! ! D27 D(6,4,16,14) -167.8494 -DE/DX = 0.0 ! ! D28 D(7,9,10,8) 0.0081 -DE/DX = 0.0 ! ! D29 D(7,9,10,16) -169.8664 -DE/DX = 0.0 ! ! D30 D(15,9,10,8) 169.8756 -DE/DX = 0.0 ! ! D31 D(15,9,10,16) 0.0012 -DE/DX = 0.0 ! ! D32 D(7,9,15,1) 110.005 -DE/DX = 0.0 ! ! D33 D(7,9,15,11) 0.6775 -DE/DX = 0.0 ! ! D34 D(7,9,15,12) -155.5983 -DE/DX = 0.0 ! ! D35 D(10,9,15,1) -59.7365 -DE/DX = 0.0 ! ! D36 D(10,9,15,11) -169.064 -DE/DX = 0.0 ! ! D37 D(10,9,15,12) 34.6602 -DE/DX = 0.0 ! ! D38 D(8,10,16,4) -109.9968 -DE/DX = 0.0 ! ! D39 D(8,10,16,13) -0.6738 -DE/DX = 0.0 ! ! D40 D(8,10,16,14) 155.6137 -DE/DX = 0.0 ! ! D41 D(9,10,16,4) 59.7515 -DE/DX = 0.0 ! ! D42 D(9,10,16,13) 169.0745 -DE/DX = 0.0 ! ! D43 D(9,10,16,14) -34.638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RAM1|ZDO|C6H10|KR411|29-Oct-2013|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,1.4686815578,-0.6914158098,-0.2278289077|H,1.999 9621433,-1.241142759,0.563352247|H,1.3298273297,-1.2418554603,-1.16962 29567|C,1.4685995637,0.6913601078,-0.2283874474|H,2.0000153642,1.24186 82485,0.5621554111|H,1.3290843855,1.2409857291,-1.1705575977|H,-1.8169 17061,-1.2223289384,-1.0899762933|H,-1.8168566332,1.2228680532,-1.0896 791133|C,-1.241881479,-0.6985946097,-0.3095278694|C,-1.2417920062,0.69 89009418,-0.3094153946|H,-0.2701583296,-2.4981394977,0.3632269981|H,-0 .1072273326,-1.0478761159,1.5042741699|H,-0.2697039898,2.4981403052,0. 3639860003|H,-0.1068223357,1.0472625495,1.5042924926|C,-0.3842223551,- 1.4142767032,0.5039145549|C,-0.3839708221,1.414237959,0.5041757063||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=7.820e-010|RMSF=3.4 27e-005|ZeroPoint=0.1416197|Thermal=0.147798|Dipole=0.2138938,0.000061 5,0.0533935|DipoleDeriv=-0.1997192,0.1185193,0.0125683,-0.0843367,-0.0 727703,0.0528576,0.0664605,0.0278677,-0.1145538,0.1039708,0.005026,-0. 0294573,-0.0221755,0.0492445,-0.0198724,0.0420002,-0.0512963,0.0405645 ,0.051814,0.0158368,-0.0048708,-0.003877,0.0466423,0.0198506,-0.070923 6,0.0493139,0.0588145,-0.1997857,-0.1186715,0.0125548,0.0843123,-0.072 6449,-0.0528377,0.0662482,-0.0279131,-0.1145058,0.1040415,-0.0050125,- 0.0294644,0.0222348,0.049344,0.0198691,0.0419725,0.0513194,0.0405611,0 .0517872,-0.0157872,-0.0048182,0.0038326,0.0465478,-0.0198501,-0.07092 29,-0.0493229,0.0588697,0.1406077,0.0408526,-0.0125965,0.0418104,0.059 4123,0.0259122,0.0019181,0.0235026,0.1045801,0.1406048,-0.0408612,-0.0 12591,-0.0418258,0.0594472,-0.0259304,0.0019191,-0.0235177,0.1046,-0.2 187128,-0.1244802,0.1010339,0.0277697,-0.1390476,-0.0563402,0.0391471, 0.0986718,-0.148944,-0.2185477,0.1245466,0.1009849,-0.0277763,-0.13902 56,0.0563323,0.0391141,-0.0987247,-0.1489896,0.0614753,-0.0265626,-0.0 257332,0.0130428,0.1121902,-0.0258318,-0.0138264,0.0233469,0.0282514,0 .062819,-0.0140145,-0.0053884,0.0089007,-0.0125131,0.0138798,-0.015198 5,-0.0466202,0.0844732,0.0614913,0.0265754,-0.0257092,-0.0130243,0.112 2383,0.0258718,-0.0138444,-0.0233121,0.0282658,0.0627914,0.0139818,-0. 0053876,-0.0088936,-0.0125299,-0.0139263,-0.0151893,0.0465911,0.084470 7,-0.0023226,-0.0277578,-0.0355635,0.0097048,-0.0432444,-0.0022074,-0. 0495545,-0.0551269,-0.0532423,-0.0023818,0.0278089,-0.0355679,-0.00969 92,-0.0432947,0.0022225,-0.0494491,0.055221,-0.0532608|Polar=66.477846 7,0.0002258,74.3614315,8.836262,0.0004136,41.3116438|HyperPolar=-31.66 07839,0.0001262,-4.1489829,0.0330529,1.0426808,0.0101457,1.6236045,-9. 8248346,-0.0024934,4.192919|PG=C01 [X(C6H10)]|NImag=1||0.14890572,-0.1 4718533,0.71086622,0.16131298,0.05340682,0.51033676,-0.08590931,0.0837 3851,-0.10393979,0.10760658,0.06749957,-0.10213508,0.09406104,-0.07685 793,0.12921448,-0.09992359,0.09234098,-0.18101549,0.11334946,-0.112109 55,0.20325959,-0.02740854,-0.00022789,-0.03583741,0.00057165,-0.003994 49,-0.01476336,0.03734622,-0.01333059,-0.10262069,-0.11569913,0.001742 02,0.00674237,0.00798790,0.01867714,0.12998503,-0.03966622,-0.12534963 ,-0.24054512,-0.00791140,-0.00702230,-0.02423976,0.03728308,0.13508591 ,0.27320815,-0.11520606,-0.08598643,0.01221810,0.00989860,0.01659181,- 0.00577664,0.01261433,-0.00429755,-0.00366640,0.14899865,0.08605327,-0 .42744027,-0.03183663,-0.00683804,-0.03104525,0.01252789,-0.01339014,- 0.03119077,-0.00472123,0.14716504,0.71085134,0.01219481,0.03218760,-0. 08469694,-0.00636477,0.02471863,0.00188419,-0.00250310,-0.02908343,-0. 00020418,0.16139405,-0.05361777,0.51029030,0.00991160,0.00685719,-0.00 636610,-0.00273074,-0.00038003,0.00141245,0.00337877,0.00083990,-0.000 70206,-0.08592642,-0.08387543,-0.10389660,0.10765510,-0.01659537,-0.03 107776,-0.02468571,0.00038056,-0.00020611,-0.00026460,-0.00035484,-0.0 0306397,0.00064576,-0.06761595,-0.10232159,-0.09412740,0.07698964,0.12 943300,-0.00577012,-0.01251256,0.00191864,0.00141349,0.00026531,-0.000 05401,-0.00170861,0.00012684,0.00069340,-0.09988775,-0.09239310,-0.180 78805,0.11329438,0.11217038,0.20299252,0.01259821,0.01337465,-0.002510 87,0.00338328,0.00035398,-0.00170856,-0.00290634,-0.00050128,0.0011169 4,-0.02747514,0.00031288,-0.03598248,0.00056207,0.00398371,-0.01477300 ,0.03739630,0.00431604,-0.03115656,0.02910672,-0.00083938,-0.00306569, -0.00012444,0.00050194,-0.00018506,-0.00007103,0.01338427,-0.10242635, 0.11557015,-0.00175264,0.00674195,-0.00801693,-0.01873977,0.12975793,- 0.00367610,0.00474676,-0.00023361,-0.00070501,-0.00064306,0.00069561,0 .00111881,0.00007190,0.00018773,-0.03981250,0.12521627,-0.24070735,-0. 00792099,0.00699346,-0.02422712,0.03745485,-0.13495066,0.27339305,-0.0 0277826,-0.00336093,0.00095885,0.00040332,0.00006018,-0.00016726,0.000 40054,0.00003893,-0.00009118,-0.00214052,0.00319043,0.00101247,0.00036 462,-0.00007780,-0.00017154,0.00026155,-0.00009477,-0.00007443,0.12102 888,-0.00021767,-0.00046568,0.00013760,0.00001855,0.00000560,-0.000033 73,0.00002187,0.00001953,0.00000560,-0.00024570,0.00054814,0.00020369, 0.00008523,-0.00004429,-0.00005250,0.00005394,-0.00003876,-0.00000658, 0.07389104,0.12486237,0.00243807,0.00326198,-0.00112748,-0.00044116,-0 .00007668,0.00014660,-0.00026415,-0.00005174,0.00013707,0.00196073,-0. 00244941,-0.00072110,-0.00025604,0.00000577,0.00001772,-0.00017494,0.0 0001367,0.00016284,0.12862987,0.10327100,0.19299816,-0.00213854,-0.003 18765,0.00101225,0.00036383,0.00007757,-0.00017112,0.00026201,0.000094 79,-0.00007446,-0.00277499,0.00335791,0.00095728,0.00040344,-0.0000601 8,-0.00016756,0.00039976,-0.00003898,-0.00009099,-0.00076286,-0.000130 52,0.00102060,0.12104100,0.00024549,0.00054787,-0.00020363,-0.00008511 ,-0.00004425,0.00005247,-0.00005410,-0.00003881,0.00000659,0.00021749, -0.00046517,-0.00013729,-0.00001851,0.00000565,0.00003371,-0.00002172, 0.00001948,-0.00000560,0.00013040,-0.00076080,0.00013790,-0.07393349,0 .12492457,0.00195903,0.00244743,-0.00072118,-0.00025533,-0.00000569,0. 00001735,-0.00017534,-0.00001361,0.00016280,0.00243569,-0.00325957,-0. 00112580,-0.00044118,0.00007664,0.00014675,-0.00026349,0.00005178,0.00 013687,0.00102086,-0.00013810,-0.00033974,0.12861098,-0.10329618,0.192 92895,-0.05247671,-0.04159114,0.01314935,0.00374049,0.00066953,-0.0013 4780,0.00276397,0.00085925,-0.00132467,-0.03029878,0.03257238,0.007986 96,0.00297397,-0.00024437,-0.00090418,0.00340918,-0.00020737,-0.001659 32,-0.11634993,-0.06617001,-0.09727691,0.00177845,0.01723058,-0.003831 25,0.42718666,0.07678071,0.08907737,-0.02748306,-0.00935517,-0.0013949 1,0.00319112,-0.00877794,-0.00120283,0.00390594,0.06591414,-0.08686359 ,-0.02598520,-0.00924091,0.00141563,0.00343723,-0.00844619,0.00139135, 0.00355232,-0.06207073,-0.09778825,-0.09606667,0.00995912,-0.02924435, 0.00523275,-0.03753464,0.77329075,-0.03430726,-0.03909235,0.01370260,0 .00447976,0.00069300,-0.00157700,0.00496113,0.00067032,-0.00169552,-0. 02539165,0.03456580,0.01035971,0.00342688,-0.00040913,-0.00118472,0.00 315935,-0.00054383,-0.00142416,-0.09957681,-0.09194803,-0.17328831,-0. 00423693,0.02367190,0.00062521,0.29742054,-0.00644829,0.48459377,-0.03 030717,-0.03258340,0.00799785,0.00297057,0.00024369,-0.00090131,0.0034 1600,0.00020790,-0.00165968,-0.05249279,0.04161074,0.01315455,0.003748 08,-0.00067143,-0.00135138,0.00275520,-0.00085993,-0.00132135,0.001774 84,-0.01723203,-0.00383464,-0.11635847,0.06620636,-0.09726256,-0.07914 421,0.04418583,-0.01746662,0.42725761,-0.06591092,-0.08684748,0.025995 11,0.00922713,0.00141228,-0.00342881,0.00846081,0.00139220,-0.00355318 ,-0.07676249,0.08906655,0.02746718,0.00936564,-0.00139738,-0.00319836, 0.00876078,-0.00120128,-0.00390360,-0.00996673,-0.02923711,-0.00523598 ,0.06211281,-0.09784741,0.09608438,-0.04421418,-0.37725289,-0.04847931 ,0.03748829,0.77323641,-0.02540543,-0.03457868,0.01037071,0.00342234,0 .00040821,-0.00118178,0.00316801,0.00054428,-0.00142540,-0.03431441,0. 03910702,0.01370192,0.00448596,-0.00069397,-0.00158114,0.00495790,-0.0 0067003,-0.00169656,-0.00424289,-0.02367907,0.00061918,-0.09956145,0.0 9197007,-0.17323147,-0.01747002,0.04844020,-0.08918496,0.29744698,0.00 643253,0.48456861,-0.00395594,-0.00902233,0.00082316,-0.00039086,-0.00 035752,-0.00003605,-0.00008162,-0.00035263,0.00018794,-0.00254275,0.00 209040,0.00102126,0.00025597,-0.00014864,-0.00013567,0.00024432,-0.000 14338,-0.00005737,-0.00159761,0.00011820,0.00117400,-0.00000736,0.0007 1572,0.00011254,-0.00278791,0.02619325,-0.00216934,0.00094117,-0.00034 878,-0.00598450,0.03992092,-0.00346201,-0.00454303,0.00074174,-0.00031 498,-0.00014731,-0.00007657,-0.00016569,-0.00018880,0.00031065,-0.0006 3064,0.00048845,0.00029972,0.00005166,-0.00001983,-0.00006367,0.000058 38,-0.00003283,0.00002003,-0.00014334,0.00009530,0.00058444,-0.0000605 5,-0.00022366,0.00003691,0.00949697,-0.02463829,0.00459898,0.00203714, -0.00062260,-0.00003553,-0.03819726,0.35244954,0.00159313,0.00412362,0 .00018646,-0.00002964,-0.00000259,-0.00007128,0.00024204,0.00033714,-0 .00018284,0.00125684,-0.00099916,-0.00049727,-0.00011469,0.00009659,0. 00005180,-0.00011733,0.00008152,0.00004626,0.00071320,0.00057873,-0.00 073851,0.00016424,0.00029838,-0.00009038,-0.00524399,0.01920103,0.0021 3710,-0.00321106,0.00140425,0.00118108,0.00508731,0.03899134,0.0481779 0,-0.01770588,-0.01363904,0.01379725,-0.00104813,0.00024108,0.00072180 ,0.00052871,0.00006617,-0.00042442,-0.00810480,0.01073557,0.00343756,0 .00106696,-0.00011759,-0.00040597,0.00106119,-0.00013159,-0.00045333,0 .00170366,0.00151838,-0.00370328,-0.00051336,-0.00004223,0.00043426,-0 .01452493,0.01261932,-0.03057498,-0.00588643,-0.01172283,-0.00315221,0 .00534182,-0.00018723,-0.00117202,0.05712348,-0.00505168,-0.00288013,0 .00350156,0.00053221,0.00024723,-0.00014927,0.00013889,-0.00005872,-0. 00009563,-0.00275363,0.00306065,0.00123428,0.00031940,-0.00000206,-0.0 0010002,0.00026753,-0.00003701,-0.00016238,0.00228381,-0.00089981,-0.0 0012265,0.00009694,0.00007058,-0.00015868,0.00370670,0.01240789,0.0117 1545,-0.00180824,-0.00434067,-0.00072822,-0.00535262,-0.01509638,-0.02 563624,0.02102023,0.08179041,0.01511138,0.00909138,-0.01127576,0.00033 220,-0.00019929,0.00013387,-0.00045540,-0.00009670,0.00020876,0.004625 88,-0.00619317,-0.00193311,-0.00059844,0.00005282,0.00027184,-0.000566 86,0.00006705,0.00019086,-0.00185234,0.00088895,0.00065320,0.00009186, -0.00009404,-0.00008506,-0.01146261,-0.00880142,-0.02134033,0.00249757 ,0.00614694,0.00134081,-0.00285881,-0.00926447,-0.00620861,0.07801564, 0.09175794,0.30199743,-0.00254401,-0.00209257,0.00102351,0.00025602,0. 00014828,-0.00013570,0.00024490,0.00014377,-0.00005759,-0.00395659,0.0 0902368,0.00082656,-0.00039252,0.00035916,-0.00003638,-0.00008030,0.00 035104,0.00018645,-0.00000763,-0.00071602,0.00011250,-0.00159649,-0.00 011761,0.00117400,0.00093891,0.00035300,-0.00598600,-0.00279539,-0.026 19830,-0.00217888,-0.00008833,-0.00011487,0.00009011,-0.00006819,-0.00 001415,0.00013338,0.03993630,0.00063132,0.00048911,-0.00030021,-0.0000 5167,-0.00001971,0.00006367,-0.00005863,-0.00003292,-0.00002001,0.0034 6237,-0.00454424,-0.00074438,0.00031651,-0.00014792,0.00007658,0.00016 420,-0.00018823,-0.00030981,0.00006040,-0.00022335,-0.00003688,0.00014 339,0.00009582,-0.00058382,-0.00203526,-0.00062277,0.00003624,-0.00949 475,-0.02461696,-0.00460540,0.00011485,-0.00004084,-0.00013279,0.00005 876,0.00011998,0.00002696,0.03824735,0.35247532,0.00125861,0.00100154, -0.00049886,-0.00011481,-0.00009647,0.00005192,-0.00011767,-0.00008172 ,0.00004642,0.00159673,-0.00412917,0.00018427,-0.00003006,0.00000228,- 0.00007064,0.00024080,-0.00033652,-0.00018246,0.00016420,-0.00029825,- 0.00009041,0.00071373,-0.00057796,-0.00073861,-0.00321143,-0.00140649, 0.00118293,-0.00524701,-0.01920438,0.00212911,0.00009023,0.00013282,-0 .00000999,-0.00003421,-0.00009897,-0.00006700,0.00509757,-0.03885789,0 .04813778,-0.00810096,-0.01072776,0.00343976,0.00106508,0.00011691,-0. 00040496,0.00106212,0.00013157,-0.00045312,-0.01769458,0.01362833,0.01 379416,-0.00104420,-0.00024241,0.00072170,0.00052573,-0.00006567,-0.00 042343,-0.00051352,0.00004238,0.00043440,0.00170312,-0.00151828,-0.003 70398,-0.00588248,0.01171705,-0.00314772,-0.01453004,-0.01259632,-0.03 058039,-0.00006783,-0.00005851,-0.00003438,-0.00089866,-0.00054725,0.0 0061509,0.00534155,0.00018575,-0.00116916,0.05714865,0.00275255,0.0030 5602,-0.00123597,-0.00031883,-0.00000170,0.00009977,-0.00026748,-0.000 03691,0.00016229,0.00504531,-0.00287568,-0.00349785,-0.00053362,0.0002 4656,0.00015015,-0.00013800,-0.00005877,0.00009534,-0.00009661,0.00007 053,0.00015839,-0.00228349,-0.00089906,0.00012260,0.00180553,-0.004338 85,0.00072467,-0.00370273,0.01240916,-0.01169815,0.00001397,0.00011993 ,0.00009918,0.00054574,-0.00280974,0.00079380,0.00535461,-0.01511301,0 .02562988,-0.02107062,0.08189838,0.00462831,0.00619331,-0.00193572,-0. 00059762,-0.00005256,0.00027114,-0.00056829,-0.00006711,0.00019106,0.0 1511256,-0.00909033,-0.01128180,0.00033139,0.00020010,0.00013326,-0.00 045397,0.00009653,0.00020860,0.00009212,0.00009410,-0.00008523,-0.0018 5413,-0.00088899,0.00065395,0.00249725,-0.00615086,0.00133839,-0.01146 904,0.00881729,-0.02133970,0.00013321,-0.00002698,-0.00006691,0.000615 37,-0.00079330,-0.00023381,-0.00285667,0.00925995,-0.00619049,0.078037 32,-0.09186945,0.30186432,0.10039130,0.12804348,-0.03829821,-0.0292452 8,-0.00264026,0.00536075,-0.02129028,-0.00247645,0.01336150,0.07672941 ,-0.11760415,-0.02875767,-0.01095258,0.00177751,0.00450364,-0.01088242 ,0.00184116,0.00408073,-0.00809047,0.00774975,-0.02519086,0.00629986,- 0.00121244,-0.00462645,-0.17806252,0.02395678,-0.12413967,0.03676341,0 .13623065,0.03358408,-0.03696680,0.03113543,0.00162980,-0.02987486,-0. 01684881,-0.07742859,0.00178590,-0.00055667,-0.00085610,0.01179374,-0. 00400788,-0.00620306,0.20850704,0.00752930,-0.00683385,-0.00288569,-0. 00108455,0.00092703,0.00006861,-0.00085610,0.00096434,0.00076656,-0.00 595327,-0.00802332,0.00262155,-0.00010643,-0.00049001,0.00014618,-0.00 034411,-0.00048298,0.00005658,-0.00443031,0.00734391,-0.00328871,-0.00 058645,-0.00348648,0.00010376,0.15406565,-0.19075781,0.13882963,0.0283 9178,-0.06350351,0.02856400,0.02544956,-0.30750138,-0.03858964,-0.0215 6231,-0.06988814,-0.08451446,0.00077329,-0.00009799,-0.00014908,-0.000 59999,-0.00168582,-0.00033905,-0.18304260,0.64828692,0.00420816,0.0015 0831,-0.01308594,-0.00215380,0.00000806,0.00158911,0.00988307,0.000371 45,-0.00670719,0.00406460,-0.00125332,-0.00138788,-0.00048734,-0.00005 337,0.00009145,-0.00026518,0.00010260,0.00016564,-0.02441193,0.0102941 2,-0.02007556,-0.00200281,-0.00068376,0.00173202,-0.17491334,0.1220278 4,-0.23118097,-0.00238891,0.03665050,0.00695804,0.00231709,-0.03632386 ,-0.04377209,-0.05803265,-0.08230245,-0.26351968,0.00029603,-0.0000747 9,-0.00014311,0.00093246,-0.00214051,-0.00013501,0.25237293,-0.0447625 2,0.57374541,0.07672501,0.11759184,-0.02878109,-0.01093490,-0.00177264 ,0.00449215,-0.01090250,-0.00184308,0.00408175,0.10037288,-0.12803411, -0.03827544,-0.02927391,0.00263830,0.00537919,-0.02125265,0.00247917,0 .01335398,0.00630343,0.00121259,-0.00462792,-0.00809933,-0.00774251,-0 .02518751,0.03673686,-0.13625316,0.03354938,-0.17811134,-0.02392603,-0 .12417504,0.00178290,0.00055565,-0.00085352,0.01179967,0.00401036,-0.0 0620015,-0.03697406,-0.03118807,0.00161863,-0.02990748,0.01690188,-0.0 7744493,-0.11690742,0.00235667,-0.00941842,0.20864087,0.00594566,-0.00 803609,-0.00262080,0.00010652,-0.00048899,-0.00014519,0.00034647,-0.00 048393,-0.00005643,-0.00753510,-0.00681893,0.00289078,0.00108255,0.000 92814,-0.00006949,0.00086118,0.00096288,-0.00077085,0.00058589,-0.0034 8700,-0.00010454,0.00443894,0.00734636,0.00329952,-0.02840876,-0.06347 924,-0.02858346,-0.15402007,-0.19065007,-0.13877886,-0.00077330,-0.000 09779,0.00014897,0.00059720,-0.00168414,0.00033763,-0.02550013,-0.3075 3179,0.03847005,0.02160520,-0.06998113,0.08461743,-0.00234457,-0.00477 088,-0.00336946,0.18301219,0.64827262,0.00404341,0.00122261,-0.0013793 9,-0.00048408,0.00005387,0.00009020,-0.00026244,-0.00010195,0.00016483 ,0.00418336,-0.00147326,-0.01307725,-0.00213771,-0.00000955,0.00158854 ,0.00988721,-0.00037691,-0.00671598,-0.00200293,0.00068263,0.00173195, -0.02441123,-0.01028374,-0.02007126,-0.00240980,-0.03664502,0.00693498 ,-0.17498462,-0.12199599,-0.23122975,0.00029493,0.00007429,-0.00014243 ,0.00093164,0.00213871,-0.00013279,0.00231104,0.03620275,-0.04374057,- 0.05805729,0.08240573,-0.26339144,-0.00939167,0.00337210,-0.00427442,0 .25249012,0.04473489,0.57364462||-0.00000103,0.00014766,0.00004180,0.0 0000286,0.00000073,-0.00003066,0.00000455,-0.00001058,0.00000866,0.000 02280,-0.00014381,0.00003331,-0.00000108,0.00000176,-0.00002907,-0.000 00905,0.00000684,0.00000802,-0.00001176,0.00000749,0.00000375,-0.00001 485,-0.00000869,0.00000384,0.00001100,-0.00004091,0.00002117,0.0000087 9,0.00003301,-0.00000183,0.00000577,0.00000595,-0.00001046,-0.00000755 ,-0.00001179,0.00001012,0.00001369,-0.00000113,-0.00000395,-0.00000633 ,0.00000076,0.00000853,-0.00000969,0.00003237,-0.00003385,-0.00000812, -0.00001966,-0.00002937|||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:05:23 2013.