Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 23308. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.89334 2.53032 1.87316 H -2.4824 3.52922 1.81422 H -3.97479 2.516 1.85394 C -2.1478 1.43561 1.96006 H -2.55874 0.43672 2.019 H -1.06634 1.44993 1.97928 C -2.56557 0.03739 0.31372 H -2.01144 0.96522 0.31372 H -1.93038 -0.83654 0.31372 C -3.89909 -0.03181 0.31372 H -4.40317 -1.00379 0.31372 C -4.80888 1.12052 0.31372 H -5.871 0.85625 0.31372 C -4.43076 2.40124 0.31372 H -3.39889 2.7233 0.31372 H -5.13208 3.22294 0.31372 Add virtual bond connecting atoms C7 and H5 Dist= 3.31D+00. Add virtual bond connecting atoms H8 and C4 Dist= 3.25D+00. Add virtual bond connecting atoms C14 and H3 Dist= 3.04D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.12D+00. Add virtual bond connecting atoms H15 and H3 Dist= 3.13D+00. The following ModRedundant input section has been read: B 4 7 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3273 estimate D2E/DX2 ! ! R4 R(1,14) 2.1937 Frozen ! ! R5 R(1,15) 1.6507 estimate D2E/DX2 ! ! R6 R(3,14) 1.6104 estimate D2E/DX2 ! ! R7 R(3,15) 1.6574 estimate D2E/DX2 ! ! R8 R(4,5) 1.0817 estimate D2E/DX2 ! ! R9 R(4,6) 1.0817 estimate D2E/DX2 ! ! R10 R(4,7) 2.2 Frozen ! ! R11 R(4,8) 1.7176 estimate D2E/DX2 ! ! R12 R(5,7) 1.7514 estimate D2E/DX2 ! ! R13 R(7,8) 1.0807 estimate D2E/DX2 ! ! R14 R(7,9) 1.0804 estimate D2E/DX2 ! ! R15 R(7,10) 1.3353 estimate D2E/DX2 ! ! R16 R(10,11) 1.0949 estimate D2E/DX2 ! ! R17 R(10,12) 1.4682 estimate D2E/DX2 ! ! R18 R(12,13) 1.0945 estimate D2E/DX2 ! ! R19 R(12,14) 1.3354 estimate D2E/DX2 ! ! R20 R(14,15) 1.081 estimate D2E/DX2 ! ! R21 R(14,16) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0199 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4897 estimate D2E/DX2 ! ! A3 A(2,1,15) 87.5307 estimate D2E/DX2 ! ! A4 A(3,1,4) 123.4903 estimate D2E/DX2 ! ! A5 A(4,1,15) 109.2874 estimate D2E/DX2 ! ! A6 A(1,3,14) 107.5181 estimate D2E/DX2 ! ! A7 A(1,4,5) 123.4897 estimate D2E/DX2 ! ! A8 A(1,4,6) 123.4903 estimate D2E/DX2 ! ! A9 A(1,4,8) 101.9878 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.0199 estimate D2E/DX2 ! ! A11 A(5,4,8) 80.1828 estimate D2E/DX2 ! ! A12 A(6,4,8) 86.634 estimate D2E/DX2 ! ! A13 A(4,5,7) 99.1473 estimate D2E/DX2 ! ! A14 A(5,7,8) 78.5947 estimate D2E/DX2 ! ! A15 A(5,7,9) 100.4941 estimate D2E/DX2 ! ! A16 A(5,7,10) 90.9004 estimate D2E/DX2 ! ! A17 A(8,7,9) 113.142 estimate D2E/DX2 ! ! A18 A(8,7,10) 123.8177 estimate D2E/DX2 ! ! A19 A(9,7,10) 123.0402 estimate D2E/DX2 ! ! A20 A(4,8,7) 101.2104 estimate D2E/DX2 ! ! A21 A(7,10,11) 120.382 estimate D2E/DX2 ! ! A22 A(7,10,12) 125.3211 estimate D2E/DX2 ! ! A23 A(11,10,12) 114.2969 estimate D2E/DX2 ! ! A24 A(10,12,13) 114.3194 estimate D2E/DX2 ! ! A25 A(10,12,14) 125.2597 estimate D2E/DX2 ! ! A26 A(13,12,14) 120.4209 estimate D2E/DX2 ! ! A27 A(3,14,12) 98.5412 estimate D2E/DX2 ! ! A28 A(3,14,16) 97.4469 estimate D2E/DX2 ! ! A29 A(12,14,15) 123.7826 estimate D2E/DX2 ! ! A30 A(12,14,16) 123.0706 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.1468 estimate D2E/DX2 ! ! A32 A(1,15,14) 104.9237 estimate D2E/DX2 ! ! D1 D(2,1,3,14) 90.2316 estimate D2E/DX2 ! ! D2 D(4,1,3,14) -89.7684 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -93.9289 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,4,8) 86.0711 estimate D2E/DX2 ! ! D9 D(15,1,4,5) -79.8163 estimate D2E/DX2 ! ! D10 D(15,1,4,6) 100.1837 estimate D2E/DX2 ! ! D11 D(15,1,4,8) 6.2548 estimate D2E/DX2 ! ! D12 D(2,1,15,14) -132.2319 estimate D2E/DX2 ! ! D13 D(4,1,15,14) 103.0143 estimate D2E/DX2 ! ! D14 D(1,3,14,12) 105.4406 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -129.3815 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 92.3934 estimate D2E/DX2 ! ! D17 D(6,4,5,7) -87.6066 estimate D2E/DX2 ! ! D18 D(8,4,5,7) -5.5539 estimate D2E/DX2 ! ! D19 D(1,4,8,7) -113.3104 estimate D2E/DX2 ! ! D20 D(5,4,8,7) 9.083 estimate D2E/DX2 ! ! D21 D(6,4,8,7) 123.1451 estimate D2E/DX2 ! ! D22 D(4,5,7,8) 8.895 estimate D2E/DX2 ! ! D23 D(4,5,7,9) 120.6341 estimate D2E/DX2 ! ! D24 D(4,5,7,10) -115.484 estimate D2E/DX2 ! ! D25 D(5,7,8,4) -5.6246 estimate D2E/DX2 ! ! D26 D(9,7,8,4) -102.2768 estimate D2E/DX2 ! ! D27 D(10,7,8,4) 77.7232 estimate D2E/DX2 ! ! D28 D(5,7,10,11) -103.151 estimate D2E/DX2 ! ! D29 D(5,7,10,12) 76.849 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 180.0 estimate D2E/DX2 ! ! D31 D(8,7,10,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 0.0 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 180.0 estimate D2E/DX2 ! ! D34 D(7,10,12,13) 180.0 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 0.0 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 180.0 estimate D2E/DX2 ! ! D38 D(10,12,14,3) -75.2742 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 0.0 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 180.0 estimate D2E/DX2 ! ! D41 D(13,12,14,3) 104.7258 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 0.0 estimate D2E/DX2 ! ! D44 D(12,14,15,1) -77.8815 estimate D2E/DX2 ! ! D45 D(16,14,15,1) 102.1185 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893336 2.530322 1.873162 2 1 0 -2.482399 3.529221 1.814223 3 1 0 -3.974793 2.516003 1.853943 4 6 0 -2.147800 1.435614 1.960063 5 1 0 -2.558737 0.436715 2.019003 6 1 0 -1.066343 1.449933 1.979282 7 6 0 -2.565575 0.037392 0.313723 8 1 0 -2.011441 0.965223 0.313723 9 1 0 -1.930377 -0.836536 0.313723 10 6 0 -3.899093 -0.031808 0.313723 11 1 0 -4.403167 -1.003791 0.313723 12 6 0 -4.808877 1.120523 0.313723 13 1 0 -5.870996 0.856253 0.313723 14 6 0 -4.430761 2.401240 0.313723 15 1 0 -3.398893 2.723303 0.313723 16 1 0 -5.132083 3.222940 0.313723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 7 C 2.958713 3.801485 3.240631 2.200000 1.751424 8 H 2.378892 3.007888 2.938018 1.717644 1.867307 9 H 3.833390 4.649308 4.217990 2.814317 2.219006 10 C 3.163528 4.115756 2.978146 2.816167 2.219020 11 H 4.147457 5.146751 3.865842 3.707805 2.895680 12 C 2.844061 3.669581 2.239495 3.145004 2.904944 13 H 3.755105 4.569338 2.953411 4.111969 3.749006 14 C 2.193670 2.705542 1.610390 2.975699 3.204966 15 H 1.650661 1.934158 1.657382 2.435942 2.973605 16 H 2.814881 3.060414 2.052160 3.848495 4.158501 6 7 8 9 10 6 H 0.000000 7 C 2.648973 0.000000 8 H 1.975410 1.080710 0.000000 9 H 2.957801 1.080383 1.803582 0.000000 10 C 3.604736 1.335312 2.134784 2.126836 0.000000 11 H 4.464219 2.112062 3.097962 2.478440 1.094916 12 C 4.109642 2.491099 2.801743 3.480782 1.468187 13 H 5.119691 3.405340 3.861093 4.288824 2.162650 14 C 3.872774 3.011096 2.813406 4.090857 2.490460 15 H 3.136295 2.812212 2.239613 3.850843 2.800149 16 H 4.737920 4.090804 3.851713 5.170132 3.480467 11 12 13 14 15 11 H 0.000000 12 C 2.162709 0.000000 13 H 2.369448 1.094502 0.000000 14 C 3.405143 1.335368 2.112170 0.000000 15 H 3.860025 2.134703 3.097930 1.080961 0.000000 16 H 4.289123 2.127115 2.479355 1.080298 1.803770 16 16 H 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 -1.535916 0.669456 -0.200511 2 1 0 -2.286196 1.216691 0.354247 3 1 0 -0.800285 1.312470 -0.664735 4 6 0 -1.519640 -0.653936 -0.301163 5 1 0 -0.769360 -1.201170 -0.855921 6 1 0 -2.255271 -1.296949 0.163061 7 6 0 0.371452 -1.500113 0.438942 8 1 0 -0.469837 -1.096605 0.984239 9 1 0 0.395818 -2.580210 0.434272 10 6 0 1.291885 -0.748474 -0.170075 11 1 0 2.122479 -1.217420 -0.707704 12 6 0 1.307702 0.719405 -0.195688 13 1 0 2.147541 1.151541 -0.748737 14 6 0 0.403161 1.510366 0.386888 15 1 0 -0.446091 1.142546 0.945417 16 1 0 0.449338 2.588882 0.345499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4339068 3.8050371 2.2473354 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 144.7621249736 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(RPM6) = 0.196957695393 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0093 ********************************************************************** 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 -- -1.10865 -0.97861 -0.96463 -0.80318 -0.77973 Alpha occ. eigenvalues -- -0.64613 -0.62535 -0.58869 -0.56903 -0.52282 Alpha occ. eigenvalues -- -0.51998 -0.45561 -0.45165 -0.45090 -0.41976 Alpha occ. eigenvalues -- -0.34229 -0.32653 Alpha virt. eigenvalues -- 0.01209 0.04110 0.07994 0.16495 0.19202 Alpha virt. eigenvalues -- 0.20390 0.21193 0.21400 0.21557 0.21768 Alpha virt. eigenvalues -- 0.22598 0.22898 0.23477 0.23540 0.24016 Alpha virt. eigenvalues -- 0.24582 0.25123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.344814 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858319 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.811659 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.311560 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.821239 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860769 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 4.328251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.816628 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852919 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134218 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863015 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142365 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862125 0.000000 0.000000 0.000000 14 C 0.000000 4.328701 0.000000 0.000000 15 H 0.000000 0.000000 0.811808 0.000000 16 H 0.000000 0.000000 0.000000 0.851610 Mulliken charges: 1 1 C -0.344814 2 H 0.141681 3 H 0.188341 4 C -0.311560 5 H 0.178761 6 H 0.139231 7 C -0.328251 8 H 0.183372 9 H 0.147081 10 C -0.134218 11 H 0.136985 12 C -0.142365 13 H 0.137875 14 C -0.328701 15 H 0.188192 16 H 0.148390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014792 4 C 0.006432 7 C 0.002202 10 C 0.002766 12 C -0.004489 14 C 0.007881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0844 Y= -0.0059 Z= 0.1335 Tot= 0.1581 N-N= 1.447621249736D+02 E-N=-2.469282374882D+02 KE=-2.109497164115D+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 0.033648452 0.017779854 0.059190156 2 1 0.002131595 0.001515371 0.001728752 3 1 -0.001891882 0.005908314 0.056313928 4 6 0.020443569 0.016884666 0.049499403 5 1 0.000047293 -0.000637719 0.041464355 6 1 0.002196088 0.001778583 0.002153175 7 6 -0.002466035 -0.027924765 -0.041960743 8 1 0.009780560 -0.001263801 -0.038610889 9 1 0.000435038 -0.001635382 -0.000786844 10 6 -0.020521027 -0.002751161 -0.012928461 11 1 0.000059878 0.000413412 0.000319830 12 6 -0.007685141 -0.020783969 -0.011324595 13 1 0.000326247 0.000004517 0.000715523 14 6 -0.035930064 -0.000368889 -0.054955723 15 1 0.001416383 0.009895071 -0.049704358 16 1 -0.001990954 0.001185899 -0.001113508 ------------------------------------------------------------------- Cartesian Forces: Max 0.059190156 RMS 0.022957999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040324657 RMS 0.010320937 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01655 0.02052 0.02296 0.02515 0.02755 Eigenvalues --- 0.03565 0.03955 0.04084 0.04432 0.04629 Eigenvalues --- 0.04872 0.05406 0.06234 0.07590 0.08732 Eigenvalues --- 0.09488 0.09858 0.10971 0.11421 0.12118 Eigenvalues --- 0.12206 0.13098 0.13990 0.16000 0.16000 Eigenvalues --- 0.19571 0.27809 0.29589 0.30379 0.31405 Eigenvalues --- 0.34181 0.34251 0.34297 0.35786 0.35787 Eigenvalues --- 0.35948 0.35958 0.53679 0.54414 0.59166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16013192D-02 EMin= 1.65525349D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.02436016 RMS(Int)= 0.00074511 Iteration 2 RMS(Cart)= 0.00056366 RMS(Int)= 0.00037848 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00037848 Iteration 1 RMS(Cart)= 0.00004043 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00002089 RMS(Int)= 0.00005089 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00005712 Iteration 4 RMS(Cart)= 0.00000559 RMS(Int)= 0.00006099 Iteration 5 RMS(Cart)= 0.00000290 RMS(Int)= 0.00006313 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00006427 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00211 0.00000 0.00374 0.00374 2.04792 R2 2.04416 0.00720 0.00000 -0.01396 -0.01356 2.03060 R3 2.50826 0.02111 0.00000 0.02741 0.02741 2.53567 R4 4.14544 0.04003 0.00000 0.00000 0.00000 4.14543 R5 3.11930 0.02984 0.00000 0.08547 0.08574 3.20504 R6 3.04320 0.04032 0.00000 0.11190 0.11263 3.15583 R7 3.13200 0.02387 0.00000 0.16851 0.16816 3.30016 R8 2.04418 0.00926 0.00000 -0.00796 -0.00778 2.03640 R9 2.04416 0.00226 0.00000 0.00399 0.00399 2.04815 R10 4.15740 0.03480 0.00000 0.00000 -0.00001 4.15739 R11 3.24588 0.03165 0.00000 0.08835 0.08874 3.33462 R12 3.30971 0.03781 0.00000 0.10455 0.10501 3.41472 R13 2.04225 0.00973 0.00000 -0.00950 -0.00917 2.03308 R14 2.04163 0.00158 0.00000 0.00278 0.00278 2.04441 R15 2.52337 0.01931 0.00000 0.01798 0.01792 2.54129 R16 2.06909 -0.00039 0.00000 -0.00073 -0.00073 2.06837 R17 2.77447 -0.00307 0.00000 -0.01264 -0.01264 2.76183 R18 2.06831 -0.00032 0.00000 -0.00058 -0.00058 2.06773 R19 2.52348 0.01970 0.00000 0.02046 0.02052 2.54400 R20 2.04272 0.00702 0.00000 -0.01339 -0.01294 2.02978 R21 2.04147 0.00219 0.00000 0.00386 0.00386 2.04533 A1 1.97257 -0.00011 0.00000 0.00152 0.00076 1.97333 A2 2.15530 0.00087 0.00000 -0.00854 -0.00874 2.14657 A3 1.52770 0.00200 0.00000 -0.00377 -0.00379 1.52391 A4 2.15531 -0.00076 0.00000 0.00703 0.00729 2.16260 A5 1.90743 -0.00222 0.00000 -0.01297 -0.01299 1.89443 A6 1.87655 -0.00049 0.00000 -0.06204 -0.06128 1.81526 A7 2.15530 -0.00218 0.00000 0.00471 0.00440 2.15971 A8 2.15531 0.00081 0.00000 -0.00777 -0.00793 2.14738 A9 1.78002 -0.00231 0.00000 -0.00628 -0.00616 1.77386 A10 1.97257 0.00137 0.00000 0.00307 0.00251 1.97508 A11 1.39945 0.00224 0.00000 0.05266 0.05233 1.45178 A12 1.51205 0.00132 0.00000 -0.00205 -0.00208 1.50997 A13 1.73045 -0.00248 0.00000 -0.05383 -0.05327 1.67717 A14 1.37174 -0.00049 0.00000 0.04494 0.04434 1.41608 A15 1.75395 -0.00208 0.00000 -0.00923 -0.00900 1.74495 A16 1.58651 0.00865 0.00000 0.03488 0.03455 1.62106 A17 1.97470 -0.00148 0.00000 -0.00770 -0.00812 1.96658 A18 2.16103 0.00436 0.00000 0.01942 0.01761 2.17864 A19 2.14746 -0.00289 0.00000 -0.01172 -0.01226 2.13520 A20 1.76645 0.00052 0.00000 -0.04559 -0.04532 1.72114 A21 2.10106 0.00017 0.00000 0.00645 0.00653 2.10760 A22 2.18727 -0.00005 0.00000 -0.01188 -0.01228 2.17498 A23 1.99486 -0.00012 0.00000 0.00543 0.00552 2.00038 A24 1.99525 0.00053 0.00000 0.00445 0.00448 1.99973 A25 2.18619 -0.00122 0.00000 -0.00944 -0.00971 2.17649 A26 2.10174 0.00069 0.00000 0.00500 0.00503 2.10677 A27 1.71987 0.00850 0.00000 0.03399 0.03369 1.75355 A28 1.70077 -0.00052 0.00000 -0.00975 -0.00937 1.69140 A29 2.16041 0.00394 0.00000 0.02349 0.02210 2.18251 A30 2.14799 -0.00219 0.00000 -0.01469 -0.01524 2.13275 A31 1.97478 -0.00175 0.00000 -0.00880 -0.00948 1.96531 A32 1.83126 0.00604 0.00000 -0.04442 -0.04417 1.78709 D1 1.57484 0.00233 0.00000 0.02632 0.02633 1.60117 D2 -1.56675 0.00362 0.00000 -0.01218 -0.01242 -1.57917 D3 3.14159 -0.00081 0.00000 -0.04789 -0.04789 3.09370 D4 0.00000 0.00031 0.00000 0.00380 0.00377 0.00377 D5 -1.63937 0.00004 0.00000 0.01258 0.01244 -1.62693 D6 0.00000 -0.00223 0.00000 -0.00540 -0.00539 -0.00539 D7 3.14159 -0.00111 0.00000 0.04629 0.04627 -3.09532 D8 1.50222 -0.00138 0.00000 0.05507 0.05494 1.55716 D9 -1.39306 0.00056 0.00000 -0.06634 -0.06615 -1.45921 D10 1.74853 0.00168 0.00000 -0.01465 -0.01449 1.73404 D11 0.10917 0.00141 0.00000 -0.00587 -0.00582 0.10334 D12 -2.30788 -0.00350 0.00000 -0.01304 -0.01364 -2.32152 D13 1.79794 -0.00481 0.00000 0.00012 -0.00048 1.79746 D14 1.84029 -0.00107 0.00000 -0.00348 -0.00289 1.83739 D15 -2.25813 -0.00125 0.00000 -0.01249 -0.01251 -2.27065 D16 1.61257 -0.00149 0.00000 0.02225 0.02257 1.63514 D17 -1.52902 -0.00250 0.00000 -0.02458 -0.02454 -1.55356 D18 -0.09693 -0.00034 0.00000 -0.00371 -0.00385 -0.10079 D19 -1.97764 0.00345 0.00000 -0.00088 -0.00058 -1.97822 D20 0.15853 0.00170 0.00000 0.01184 0.01226 0.17079 D21 2.14929 0.00250 0.00000 0.00797 0.00838 2.15767 D22 0.15525 0.00140 0.00000 0.01097 0.01137 0.16661 D23 2.10546 0.00012 0.00000 0.00974 0.00960 2.11507 D24 -2.01558 -0.00112 0.00000 0.00453 0.00381 -2.01176 D25 -0.09817 -0.00042 0.00000 -0.00380 -0.00386 -0.10203 D26 -1.78507 0.00184 0.00000 -0.01313 -0.01299 -1.79805 D27 1.35653 0.00871 0.00000 0.06521 0.06566 1.42218 D28 -1.80033 0.00025 0.00000 0.01837 0.01869 -1.78163 D29 1.34127 -0.00113 0.00000 -0.00607 -0.00570 1.33557 D30 3.14159 -0.00446 0.00000 -0.05723 -0.05727 3.08432 D31 0.00000 -0.00585 0.00000 -0.08167 -0.08166 -0.08166 D32 0.00000 0.00307 0.00000 0.02871 0.02863 0.02863 D33 3.14159 0.00169 0.00000 0.00427 0.00425 -3.13735 D34 3.14159 0.00129 0.00000 0.02145 0.02143 -3.12016 D35 0.00000 -0.00047 0.00000 0.00019 0.00027 0.00027 D36 0.00000 -0.00002 0.00000 -0.00168 -0.00162 -0.00162 D37 3.14159 -0.00178 0.00000 -0.02294 -0.02278 3.11881 D38 -1.31378 0.00375 0.00000 -0.00084 -0.00114 -1.31493 D39 0.00000 0.00272 0.00000 0.07536 0.07541 0.07541 D40 3.14159 -0.00096 0.00000 -0.00821 -0.00815 3.13344 D41 1.82781 0.00188 0.00000 -0.02330 -0.02353 1.80428 D42 3.14159 0.00086 0.00000 0.05289 0.05302 -3.08857 D43 0.00000 -0.00282 0.00000 -0.03067 -0.03054 -0.03054 D44 -1.35929 -0.00463 0.00000 -0.05918 -0.05977 -1.41906 D45 1.78230 -0.00128 0.00000 0.01698 0.01681 1.79911 Item Value Threshold Converged? Maximum Force 0.024565 0.000450 NO RMS Force 0.006950 0.000300 NO Maximum Displacement 0.125448 0.001800 NO RMS Displacement 0.024370 0.001200 NO Predicted change in Energy=-1.650436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893195 2.540772 1.885476 2 1 0 -2.473491 3.537343 1.813884 3 1 0 -3.967171 2.537814 1.920328 4 6 0 -2.138499 1.434439 1.968769 5 1 0 -2.542038 0.441800 2.083137 6 1 0 -1.054919 1.457362 1.973914 7 6 0 -2.572239 0.042765 0.321013 8 1 0 -2.013137 0.960710 0.273571 9 1 0 -1.937218 -0.833097 0.316237 10 6 0 -3.914117 -0.041453 0.293801 11 1 0 -4.413923 -1.015205 0.292436 12 6 0 -4.818247 1.106815 0.293587 13 1 0 -5.881575 0.848777 0.290477 14 6 0 -4.423110 2.393469 0.320280 15 1 0 -3.402742 2.726368 0.278479 16 1 0 -5.129046 3.213862 0.311512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083711 0.000000 3 H 1.074545 1.800407 0.000000 4 C 1.341818 2.135044 2.136310 0.000000 5 H 2.137303 3.107986 2.539839 1.077616 0.000000 6 H 2.135616 2.522752 3.106680 1.083835 1.804112 7 C 2.964895 3.801380 3.275502 2.199997 1.806993 8 H 2.422672 3.037026 3.002884 1.764605 1.955385 9 H 3.841796 4.650944 4.249336 2.813022 2.261218 10 C 3.200563 4.146545 3.049758 2.852472 2.306048 11 H 4.182746 5.177429 3.933645 3.740107 2.972108 12 C 2.880307 3.703599 2.327740 3.177203 2.970835 13 H 3.786461 4.600455 3.028894 4.143703 3.812055 14 C 2.193668 2.709302 1.669991 2.976021 3.233436 15 H 1.696032 1.969430 1.746367 2.474767 3.035927 16 H 2.815926 3.068180 2.096492 3.854376 4.185163 6 7 8 9 10 6 H 0.000000 7 C 2.652438 0.000000 8 H 2.013954 1.075857 0.000000 9 H 2.961848 1.081854 1.795919 0.000000 10 C 3.639264 1.344794 2.149062 2.129632 0.000000 11 H 4.497095 2.124127 3.109400 2.483505 1.094532 12 C 4.136305 2.485459 2.808984 3.473342 1.461496 13 H 5.147906 3.406214 3.870094 4.288043 2.159493 14 C 3.867236 2.991912 2.804096 4.073132 2.487694 15 H 3.161827 2.809497 2.246904 3.849543 2.814707 16 H 4.737866 4.073476 3.845390 5.154189 3.474686 11 12 13 14 15 11 H 0.000000 12 C 2.160197 0.000000 13 H 2.372432 1.094193 0.000000 14 C 3.408800 1.346226 2.124636 0.000000 15 H 3.875829 2.151008 3.109679 1.074114 0.000000 16 H 4.289146 2.129921 2.482009 1.082343 1.794120 16 16 H 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 -1.559353 0.659051 -0.199992 2 1 0 -2.311374 1.190297 0.371560 3 1 0 -0.874209 1.314350 -0.705766 4 6 0 -1.525360 -0.678823 -0.297009 5 1 0 -0.809497 -1.217541 -0.895824 6 1 0 -2.249154 -1.324864 0.186160 7 6 0 0.386973 -1.486612 0.431309 8 1 0 -0.428787 -1.103294 1.018735 9 1 0 0.428236 -2.567679 0.430166 10 6 0 1.323722 -0.730354 -0.167895 11 1 0 2.156480 -1.193335 -0.706563 12 6 0 1.320048 0.730927 -0.192710 13 1 0 2.151389 1.178772 -0.745490 14 6 0 0.379588 1.504864 0.380773 15 1 0 -0.437744 1.143195 0.976495 16 1 0 0.420947 2.585779 0.343672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4532462 3.7248475 2.2255512 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 144.2321727869 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000104 -0.001025 -0.006072 Ang= 0.71 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(RPM6) = 0.178005430500 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0084 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 0.040932544 0.003379438 0.053986889 2 1 0.001653667 -0.000108005 0.000546392 3 1 -0.004170807 0.004204785 0.046248317 4 6 0.010455115 0.029079468 0.044269140 5 1 -0.000931098 -0.001264214 0.033588790 6 1 0.000363720 0.001715317 0.000760326 7 6 -0.012034243 -0.029157329 -0.041280309 8 1 0.007350903 0.000806360 -0.031770203 9 1 -0.000004176 -0.001124105 0.000884387 10 6 -0.005859329 -0.000959832 -0.008426829 11 1 0.001125655 0.000552279 0.000486895 12 6 -0.002209121 -0.005052745 -0.007368935 13 1 0.000708547 0.001065194 0.000773942 14 6 -0.039467937 -0.010618785 -0.052034922 15 1 0.003506894 0.007036955 -0.041317831 16 1 -0.001420335 0.000445219 0.000653953 ------------------------------------------------------------------- Cartesian Forces: Max 0.053986889 RMS 0.020885292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035399076 RMS 0.008244757 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-02 DEPred=-1.65D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1021D+00 Trust test= 1.15D+00 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04533714 RMS(Int)= 0.01068822 Iteration 2 RMS(Cart)= 0.00683118 RMS(Int)= 0.00221394 Iteration 3 RMS(Cart)= 0.00005302 RMS(Int)= 0.00221341 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00221341 Iteration 1 RMS(Cart)= 0.00019906 RMS(Int)= 0.00022056 Iteration 2 RMS(Cart)= 0.00010339 RMS(Int)= 0.00024653 Iteration 3 RMS(Cart)= 0.00005378 RMS(Int)= 0.00027689 Iteration 4 RMS(Cart)= 0.00002803 RMS(Int)= 0.00029587 Iteration 5 RMS(Cart)= 0.00001464 RMS(Int)= 0.00030645 Iteration 6 RMS(Cart)= 0.00000767 RMS(Int)= 0.00031214 Iteration 7 RMS(Cart)= 0.00000403 RMS(Int)= 0.00031515 Iteration 8 RMS(Cart)= 0.00000213 RMS(Int)= 0.00031674 Iteration 9 RMS(Cart)= 0.00000113 RMS(Int)= 0.00031757 Iteration 10 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04792 0.00051 0.00748 0.00000 0.00748 2.05540 R2 2.03060 0.00825 -0.02713 0.00000 -0.02533 2.00526 R3 2.53567 0.00145 0.05482 0.00000 0.05490 2.59057 R4 4.14543 0.03540 -0.00001 0.00000 0.00000 4.14543 R5 3.20504 0.02549 0.17148 0.00000 0.17290 3.37794 R6 3.15583 0.03276 0.22526 0.00000 0.22905 3.38488 R7 3.30016 0.02057 0.33632 0.00000 0.33373 3.63389 R8 2.03640 0.00871 -0.01555 0.00000 -0.01489 2.02151 R9 2.04815 0.00040 0.00799 0.00000 0.00799 2.05614 R10 4.15739 0.03037 -0.00001 0.00000 0.00000 4.15739 R11 3.33462 0.02729 0.17749 0.00000 0.17971 3.51433 R12 3.41472 0.03147 0.21002 0.00000 0.21220 3.62693 R13 2.03308 0.00977 -0.01834 0.00000 -0.01679 2.01629 R14 2.04441 0.00090 0.00556 0.00000 0.00556 2.04997 R15 2.54129 0.00500 0.03583 0.00000 0.03535 2.57664 R16 2.06837 -0.00101 -0.00145 0.00000 -0.00145 2.06691 R17 2.76183 -0.00096 -0.02529 0.00000 -0.02541 2.73642 R18 2.06773 -0.00094 -0.00117 0.00000 -0.00117 2.06656 R19 2.54400 0.00319 0.04104 0.00000 0.04139 2.58538 R20 2.02978 0.00801 -0.02588 0.00000 -0.02339 2.00639 R21 2.04533 0.00126 0.00773 0.00000 0.00773 2.05306 A1 1.97333 0.00032 0.00152 0.00000 -0.00285 1.97048 A2 2.14657 0.00006 -0.01747 0.00000 -0.01862 2.12795 A3 1.52391 0.00152 -0.00758 0.00000 -0.00776 1.51615 A4 2.16260 -0.00032 0.01458 0.00000 0.01597 2.17858 A5 1.89443 -0.00131 -0.02598 0.00000 -0.02620 1.86824 A6 1.81526 0.00068 -0.12257 0.00000 -0.11845 1.69681 A7 2.15971 -0.00155 0.00880 0.00000 0.00680 2.16650 A8 2.14738 0.00014 -0.01586 0.00000 -0.01680 2.13059 A9 1.77386 -0.00173 -0.01232 0.00000 -0.01152 1.76234 A10 1.97508 0.00140 0.00503 0.00000 0.00185 1.97694 A11 1.45178 0.00145 0.10466 0.00000 0.10277 1.55456 A12 1.50997 0.00089 -0.00416 0.00000 -0.00439 1.50559 A13 1.67717 -0.00129 -0.10654 0.00000 -0.10346 1.57372 A14 1.41608 -0.00056 0.08869 0.00000 0.08535 1.50143 A15 1.74495 -0.00171 -0.01801 0.00000 -0.01651 1.72844 A16 1.62106 0.00532 0.06909 0.00000 0.06707 1.68813 A17 1.96658 -0.00030 -0.01625 0.00000 -0.01869 1.94789 A18 2.17864 0.00172 0.03522 0.00000 0.02440 2.20304 A19 2.13520 -0.00167 -0.02451 0.00000 -0.02750 2.10770 A20 1.72114 0.00033 -0.09063 0.00000 -0.08906 1.63208 A21 2.10760 -0.00124 0.01307 0.00000 0.01346 2.12106 A22 2.17498 0.00092 -0.02457 0.00000 -0.02687 2.14811 A23 2.00038 0.00029 0.01104 0.00000 0.01154 2.01192 A24 1.99973 0.00110 0.00896 0.00000 0.00903 2.00876 A25 2.17649 -0.00043 -0.01941 0.00000 -0.02072 2.15577 A26 2.10677 -0.00070 0.01006 0.00000 0.01015 2.11692 A27 1.75355 0.00535 0.06737 0.00000 0.06529 1.81885 A28 1.69140 -0.00044 -0.01873 0.00000 -0.01630 1.67510 A29 2.18251 0.00146 0.04419 0.00000 0.03583 2.21834 A30 2.13275 -0.00111 -0.03048 0.00000 -0.03356 2.09919 A31 1.96531 -0.00041 -0.01895 0.00000 -0.02280 1.94251 A32 1.78709 0.00506 -0.08834 0.00000 -0.08694 1.70015 D1 1.60117 0.00093 0.05265 0.00000 0.05210 1.65326 D2 -1.57917 0.00252 -0.02483 0.00000 -0.02689 -1.60606 D3 3.09370 -0.00007 -0.09578 0.00000 -0.09590 2.99780 D4 0.00377 0.00020 0.00754 0.00000 0.00734 0.01111 D5 -1.62693 0.00024 0.02488 0.00000 0.02404 -1.60289 D6 -0.00539 -0.00182 -0.01078 0.00000 -0.01058 -0.01597 D7 -3.09532 -0.00154 0.09254 0.00000 0.09266 -3.00266 D8 1.55716 -0.00151 0.10988 0.00000 0.10936 1.66653 D9 -1.45921 0.00096 -0.13230 0.00000 -0.13140 -1.59061 D10 1.73404 0.00124 -0.02898 0.00000 -0.02816 1.70589 D11 0.10334 0.00127 -0.01164 0.00000 -0.01146 0.09189 D12 -2.32152 -0.00258 -0.02728 0.00000 -0.03078 -2.35230 D13 1.79746 -0.00299 -0.00096 0.00000 -0.00438 1.79308 D14 1.83739 -0.00136 -0.00579 0.00000 -0.00253 1.83487 D15 -2.27065 -0.00119 -0.02503 0.00000 -0.02521 -2.29586 D16 1.63514 -0.00111 0.04514 0.00000 0.04724 1.68237 D17 -1.55356 -0.00138 -0.04907 0.00000 -0.04846 -1.60201 D18 -0.10079 0.00000 -0.00771 0.00000 -0.00844 -0.10923 D19 -1.97822 0.00212 -0.00116 0.00000 0.00052 -1.97770 D20 0.17079 0.00079 0.02451 0.00000 0.02696 0.19774 D21 2.15767 0.00190 0.01676 0.00000 0.01914 2.17681 D22 0.16661 0.00061 0.02274 0.00000 0.02499 0.19160 D23 2.11507 0.00040 0.01921 0.00000 0.01849 2.13356 D24 -2.01176 -0.00033 0.00762 0.00000 0.00363 -2.00813 D25 -0.10203 0.00001 -0.00773 0.00000 -0.00794 -0.10997 D26 -1.79805 0.00207 -0.02597 0.00000 -0.02493 -1.82299 D27 1.42218 0.00584 0.13132 0.00000 0.13335 1.55553 D28 -1.78163 0.00034 0.03738 0.00000 0.03915 -1.74248 D29 1.33557 -0.00080 -0.01139 0.00000 -0.00925 1.32633 D30 3.08432 -0.00258 -0.11454 0.00000 -0.11425 2.97008 D31 -0.08166 -0.00373 -0.16331 0.00000 -0.16265 -0.24430 D32 0.02863 0.00147 0.05727 0.00000 0.05662 0.08525 D33 -3.13735 0.00032 0.00849 0.00000 0.00822 -3.12913 D34 -3.12016 0.00101 0.04286 0.00000 0.04269 -3.07747 D35 0.00027 -0.00050 0.00054 0.00000 0.00108 0.00135 D36 -0.00162 -0.00009 -0.00324 0.00000 -0.00286 -0.00448 D37 3.11881 -0.00161 -0.04557 0.00000 -0.04447 3.07434 D38 -1.31493 0.00302 -0.00229 0.00000 -0.00430 -1.31923 D39 0.07541 0.00104 0.15081 0.00000 0.15080 0.22621 D40 3.13344 0.00021 -0.01630 0.00000 -0.01597 3.11747 D41 1.80428 0.00144 -0.04706 0.00000 -0.04845 1.75584 D42 -3.08857 -0.00055 0.10605 0.00000 0.10666 -2.98191 D43 -0.03054 -0.00138 -0.06107 0.00000 -0.06011 -0.09065 D44 -1.41906 -0.00269 -0.11954 0.00000 -0.12295 -1.54201 D45 1.79911 -0.00189 0.03362 0.00000 0.03216 1.83127 Item Value Threshold Converged? Maximum Force 0.020913 0.000450 NO RMS Force 0.004756 0.000300 NO Maximum Displacement 0.245433 0.001800 NO RMS Displacement 0.048093 0.001200 NO Predicted change in Energy=-2.136804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895505 2.560218 1.912156 2 1 0 -2.457372 3.551048 1.815615 3 1 0 -3.947323 2.585493 2.050205 4 6 0 -2.122998 1.430246 1.987524 5 1 0 -2.504870 0.455738 2.208530 6 1 0 -1.035939 1.470946 1.964656 7 6 0 -2.586668 0.056304 0.333050 8 1 0 -2.021473 0.950481 0.193642 9 1 0 -1.952312 -0.823562 0.318496 10 6 0 -3.942851 -0.060321 0.253697 11 1 0 -4.433779 -1.037719 0.252878 12 6 0 -4.835474 1.079888 0.253593 13 1 0 -5.901169 0.834589 0.248266 14 6 0 -4.405085 2.376235 0.331175 15 1 0 -3.411333 2.729546 0.209069 16 1 0 -5.120515 3.193412 0.304350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087670 0.000000 3 H 1.061139 1.790889 0.000000 4 C 1.370869 2.153871 2.160251 0.000000 5 H 2.160849 3.120510 2.577129 1.069737 0.000000 6 H 2.155749 2.523789 3.118604 1.088061 1.802188 7 C 2.976330 3.798414 3.346161 2.199997 1.919287 8 H 2.511668 3.095763 3.135121 1.859703 2.130309 9 H 3.857374 4.651200 4.312835 2.809704 2.348224 10 C 3.273323 4.205737 3.198092 2.922296 2.481024 11 H 4.250251 5.234989 4.073658 3.799942 3.126608 12 C 2.950540 3.768543 2.506686 3.238332 3.105327 13 H 3.844521 4.657840 3.182792 4.201714 3.939671 14 C 2.193669 2.716125 1.791201 2.974275 3.289923 15 H 1.787529 2.041053 1.922971 2.551645 3.160653 16 H 2.817206 3.082881 2.189511 3.863539 4.238203 6 7 8 9 10 6 H 0.000000 7 C 2.658592 0.000000 8 H 2.092523 1.066974 0.000000 9 H 2.968897 1.084797 1.779776 0.000000 10 C 3.704362 1.363500 2.171871 2.132835 0.000000 11 H 4.557291 2.148286 3.126607 2.491556 1.093763 12 C 4.185347 2.472077 2.817613 3.455425 1.448051 13 H 5.198212 3.405706 3.881811 4.283442 2.153114 14 C 3.852137 2.947664 2.780880 4.031744 2.481223 15 H 3.210710 2.800298 2.257658 3.842564 2.840398 16 H 4.733632 4.032697 3.827147 5.116033 3.460670 11 12 13 14 15 11 H 0.000000 12 C 2.155369 0.000000 13 H 2.378821 1.093575 0.000000 14 C 3.414972 1.368127 2.149841 0.000000 15 H 3.903793 2.179801 3.129167 1.061735 0.000000 16 H 4.286808 2.133262 2.485280 1.086433 1.773570 16 16 H 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 -1.600635 0.649448 -0.199093 2 1 0 -2.350197 1.153213 0.407045 3 1 0 -1.018719 1.321267 -0.778790 4 6 0 -1.539680 -0.717133 -0.288677 5 1 0 -0.904257 -1.246413 -0.967231 6 1 0 -2.243340 -1.362321 0.233311 7 6 0 0.407056 -1.459331 0.417971 8 1 0 -0.348723 -1.109202 1.084785 9 1 0 0.474455 -2.542017 0.423710 10 6 0 1.379992 -0.703101 -0.165674 11 1 0 2.210614 -1.160954 -0.710426 12 6 0 1.348360 0.744414 -0.189170 13 1 0 2.162200 1.217108 -0.746064 14 6 0 0.345055 1.487299 0.370537 15 1 0 -0.408642 1.147145 1.036508 16 1 0 0.385724 2.572590 0.341784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4986223 3.5733046 2.1859676 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 143.2617503745 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000256 -0.002603 -0.008325 Ang= 1.00 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(RPM6) = 0.154866063568 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0074 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 0.054500343 -0.021319230 0.044293152 2 1 0.000616336 -0.003143356 -0.001730900 3 1 -0.008755290 0.000968153 0.031388087 4 6 -0.006599067 0.050428515 0.035429631 5 1 -0.003087524 -0.002853441 0.021544963 6 1 -0.003177274 0.001427713 -0.001828388 7 6 -0.027236330 -0.033043839 -0.041702512 8 1 0.003974307 0.005300568 -0.020727682 9 1 -0.000560663 -0.000176899 0.004210393 10 6 0.018296566 0.002499836 0.000291303 11 1 0.003081683 0.000754901 0.000750577 12 6 0.007365265 0.021274590 0.000433107 13 1 0.001357724 0.003083728 0.000876067 14 6 -0.047826685 -0.027147151 -0.049200788 15 1 0.008437591 0.002639360 -0.028218041 16 1 -0.000386982 -0.000693449 0.004191031 ------------------------------------------------------------------- Cartesian Forces: Max 0.054500343 RMS 0.021445140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032024431 RMS 0.007640189 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.665 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.11390. Iteration 1 RMS(Cart)= 0.04757835 RMS(Int)= 0.01481388 Iteration 2 RMS(Cart)= 0.00932928 RMS(Int)= 0.00336348 Iteration 3 RMS(Cart)= 0.00008755 RMS(Int)= 0.00336251 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00336251 Iteration 1 RMS(Cart)= 0.00020410 RMS(Int)= 0.00022574 Iteration 2 RMS(Cart)= 0.00010815 RMS(Int)= 0.00025221 Iteration 3 RMS(Cart)= 0.00005762 RMS(Int)= 0.00028394 Iteration 4 RMS(Cart)= 0.00003088 RMS(Int)= 0.00030433 Iteration 5 RMS(Cart)= 0.00001666 RMS(Int)= 0.00031603 Iteration 6 RMS(Cart)= 0.00000906 RMS(Int)= 0.00032251 Iteration 7 RMS(Cart)= 0.00000496 RMS(Int)= 0.00032607 Iteration 8 RMS(Cart)= 0.00000274 RMS(Int)= 0.00032801 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00032906 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00032964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00246 0.00833 0.00000 0.00833 2.06373 R2 2.00526 0.01058 -0.02822 0.00000 -0.02626 1.97900 R3 2.59057 -0.03202 0.06115 0.00000 0.06150 2.65207 R4 4.14543 0.02768 0.00000 0.00000 0.00000 4.14544 R5 3.37794 0.01851 0.19260 0.00000 0.19445 3.57239 R6 3.38488 0.02046 0.25514 0.00000 0.25934 3.64422 R7 3.63389 0.01578 0.37175 0.00000 0.36701 4.00090 R8 2.02151 0.00820 -0.01658 0.00000 -0.01620 2.00531 R9 2.05614 -0.00308 0.00890 0.00000 0.00890 2.06503 R10 4.15739 0.02266 0.00000 0.00000 0.00000 4.15739 R11 3.51433 0.02018 0.20018 0.00000 0.20337 3.71770 R12 3.62693 0.02110 0.23638 0.00000 0.23830 3.86523 R13 2.01629 0.00998 -0.01870 0.00000 -0.01712 1.99917 R14 2.04997 -0.00024 0.00619 0.00000 0.00619 2.05616 R15 2.57664 -0.01893 0.03938 0.00000 0.03824 2.61488 R16 2.06691 -0.00206 -0.00162 0.00000 -0.00162 2.06529 R17 2.73642 0.00329 -0.02830 0.00000 -0.02872 2.70770 R18 2.06656 -0.00202 -0.00130 0.00000 -0.00130 2.06526 R19 2.58538 -0.02496 0.04610 0.00000 0.04679 2.63217 R20 2.00639 0.01007 -0.02606 0.00000 -0.02266 1.98373 R21 2.05306 -0.00037 0.00861 0.00000 0.00861 2.06167 A1 1.97048 0.00156 -0.00318 0.00000 -0.00954 1.96094 A2 2.12795 -0.00135 -0.02074 0.00000 -0.02249 2.10546 A3 1.51615 0.00044 -0.00864 0.00000 -0.00899 1.50716 A4 2.17858 0.00000 0.01779 0.00000 0.01929 2.19787 A5 1.86824 0.00035 -0.02918 0.00000 -0.02989 1.83835 A6 1.69681 0.00217 -0.13194 0.00000 -0.12686 1.56995 A7 2.16650 -0.00055 0.00757 0.00000 0.00375 2.17025 A8 2.13059 -0.00102 -0.01871 0.00000 -0.02016 2.11042 A9 1.76234 -0.00076 -0.01283 0.00000 -0.01143 1.75091 A10 1.97694 0.00168 0.00206 0.00000 -0.00253 1.97441 A11 1.55456 0.00047 0.11448 0.00000 0.11199 1.66655 A12 1.50559 -0.00021 -0.00489 0.00000 -0.00534 1.50024 A13 1.57372 0.00013 -0.11524 0.00000 -0.11134 1.46238 A14 1.50143 -0.00020 0.09507 0.00000 0.09081 1.59224 A15 1.72844 -0.00159 -0.01840 0.00000 -0.01581 1.71262 A16 1.68813 0.00013 0.07471 0.00000 0.07197 1.76009 A17 1.94789 0.00143 -0.02082 0.00000 -0.02458 1.92331 A18 2.20304 -0.00176 0.02718 0.00000 0.01055 2.21359 A19 2.10770 0.00067 -0.03063 0.00000 -0.03505 2.07265 A20 1.63208 -0.00021 -0.09920 0.00000 -0.09722 1.53486 A21 2.12106 -0.00365 0.01500 0.00000 0.01554 2.13660 A22 2.14811 0.00228 -0.02993 0.00000 -0.03358 2.11454 A23 2.01192 0.00131 0.01286 0.00000 0.01375 2.02567 A24 2.00876 0.00250 0.01006 0.00000 0.00996 2.01872 A25 2.15577 0.00057 -0.02308 0.00000 -0.02467 2.13110 A26 2.11692 -0.00315 0.01131 0.00000 0.01123 2.12815 A27 1.81885 0.00045 0.07273 0.00000 0.06938 1.88823 A28 1.67510 -0.00080 -0.01816 0.00000 -0.01423 1.66087 A29 2.21834 -0.00218 0.03991 0.00000 0.02676 2.24509 A30 2.09919 0.00095 -0.03738 0.00000 -0.04185 2.05734 A31 1.94251 0.00195 -0.02540 0.00000 -0.03097 1.91154 A32 1.70015 0.00340 -0.09684 0.00000 -0.09496 1.60520 D1 1.65326 -0.00157 0.05803 0.00000 0.05592 1.70918 D2 -1.60606 0.00029 -0.02995 0.00000 -0.03461 -1.64066 D3 2.99780 0.00104 -0.10682 0.00000 -0.10743 2.89038 D4 0.01111 -0.00002 0.00818 0.00000 0.00777 0.01888 D5 -1.60289 0.00094 0.02678 0.00000 0.02543 -1.57746 D6 -0.01597 -0.00117 -0.01178 0.00000 -0.01115 -0.02712 D7 -3.00266 -0.00223 0.10322 0.00000 0.10404 -2.89862 D8 1.66653 -0.00127 0.12182 0.00000 0.12171 1.78823 D9 -1.59061 0.00130 -0.14636 0.00000 -0.14560 -1.73621 D10 1.70589 0.00024 -0.03137 0.00000 -0.03041 1.67548 D11 0.09189 0.00120 -0.01276 0.00000 -0.01275 0.07914 D12 -2.35230 -0.00094 -0.03428 0.00000 -0.03949 -2.39179 D13 1.79308 0.00030 -0.00488 0.00000 -0.00993 1.78314 D14 1.83487 -0.00173 -0.00281 0.00000 0.00185 1.83671 D15 -2.29586 -0.00087 -0.02808 0.00000 -0.02847 -2.32433 D16 1.68237 -0.00018 0.05262 0.00000 0.05635 1.73872 D17 -1.60201 0.00060 -0.05397 0.00000 -0.05241 -1.65442 D18 -0.10923 0.00050 -0.00940 0.00000 -0.01039 -0.11962 D19 -1.97770 -0.00019 0.00058 0.00000 0.00296 -1.97474 D20 0.19774 -0.00074 0.03003 0.00000 0.03384 0.23158 D21 2.17681 0.00092 0.02132 0.00000 0.02485 2.20165 D22 0.19160 -0.00072 0.02784 0.00000 0.03119 0.22279 D23 2.13356 0.00072 0.02060 0.00000 0.01963 2.15319 D24 -2.00813 0.00107 0.00404 0.00000 -0.00173 -2.00986 D25 -0.10997 0.00060 -0.00884 0.00000 -0.00887 -0.11884 D26 -1.82299 0.00241 -0.02777 0.00000 -0.02586 -1.84884 D27 1.55553 0.00062 0.14854 0.00000 0.15035 1.70588 D28 -1.74248 0.00025 0.04361 0.00000 0.04599 -1.69649 D29 1.32633 -0.00055 -0.01030 0.00000 -0.00717 1.31916 D30 2.97008 0.00061 -0.12726 0.00000 -0.12577 2.84431 D31 -0.24430 -0.00019 -0.18117 0.00000 -0.17893 -0.42323 D32 0.08525 -0.00138 0.06307 0.00000 0.06171 0.14697 D33 -3.12913 -0.00218 0.00916 0.00000 0.00855 -3.12057 D34 -3.07747 0.00076 0.04755 0.00000 0.04710 -3.03038 D35 0.00135 -0.00058 0.00120 0.00000 0.00220 0.00355 D36 -0.00448 -0.00019 -0.00319 0.00000 -0.00262 -0.00710 D37 3.07434 -0.00153 -0.04954 0.00000 -0.04751 3.02683 D38 -1.31923 0.00214 -0.00479 0.00000 -0.00843 -1.32766 D39 0.22621 -0.00175 0.16798 0.00000 0.16747 0.39369 D40 3.11747 0.00241 -0.01779 0.00000 -0.01747 3.10000 D41 1.75584 0.00093 -0.05396 0.00000 -0.05628 1.69955 D42 -2.98191 -0.00296 0.11881 0.00000 0.11962 -2.86229 D43 -0.09065 0.00120 -0.06696 0.00000 -0.06532 -0.15597 D44 -1.54201 0.00090 -0.13696 0.00000 -0.14226 -1.68427 D45 1.83127 -0.00289 0.03582 0.00000 0.03263 1.86390 Item Value Threshold Converged? Maximum Force 0.029476 0.000450 NO RMS Force 0.005660 0.000300 NO Maximum Displacement 0.264700 0.001800 NO RMS Displacement 0.052957 0.001200 NO Predicted change in Energy=-4.971409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901887 2.580115 1.945279 2 1 0 -2.441895 3.562798 1.821262 3 1 0 -3.918058 2.644070 2.190278 4 6 0 -2.110302 1.423091 2.010529 5 1 0 -2.458397 0.477511 2.343369 6 1 0 -1.020609 1.484503 1.956314 7 6 0 -2.604733 0.075700 0.343178 8 1 0 -2.038625 0.937220 0.105499 9 1 0 -1.971575 -0.808803 0.317264 10 6 0 -3.972963 -0.080934 0.208485 11 1 0 -4.453468 -1.062538 0.211933 12 6 0 -4.852256 1.050400 0.209545 13 1 0 -5.920494 0.819622 0.206718 14 6 0 -4.380558 2.354410 0.340667 15 1 0 -3.421781 2.728470 0.133810 16 1 0 -5.107066 3.166906 0.292772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092080 0.000000 3 H 1.047243 1.777440 0.000000 4 C 1.403413 2.173504 2.188853 0.000000 5 H 2.185430 3.129196 2.616874 1.061167 0.000000 6 H 2.177084 2.521429 3.129624 1.092768 1.797520 7 C 2.987829 3.790923 3.425365 2.199996 2.045392 8 H 2.613258 3.162298 3.285104 1.967320 2.322843 9 H 3.873072 4.646946 4.383984 2.804950 2.448816 10 C 3.353333 4.268724 3.369891 2.996492 2.676472 11 H 4.322131 5.294346 4.235500 3.860535 3.300770 12 C 3.026010 3.836615 2.708471 3.301629 3.257602 13 H 3.903065 4.715127 3.357510 4.258576 4.082700 14 C 2.193670 2.722274 1.928438 2.968140 3.350861 15 H 1.890428 2.122210 2.117186 2.635539 3.298042 16 H 2.817431 3.097765 2.299484 3.869389 4.295724 6 7 8 9 10 6 H 0.000000 7 C 2.663904 0.000000 8 H 2.182061 1.057916 0.000000 9 H 2.974908 1.088075 1.760096 0.000000 10 C 3.771193 1.383737 2.188357 2.132412 0.000000 11 H 4.616796 2.175002 3.137169 2.497053 1.092906 12 C 4.233340 2.453417 2.817828 3.430243 1.432855 13 H 5.245191 3.400928 3.884969 4.272933 2.145666 14 C 3.828356 2.888958 2.747432 3.976138 2.472753 15 H 3.261074 2.783629 2.263294 3.827409 2.863936 16 H 4.721968 3.977407 3.797618 5.063415 3.441186 11 12 13 14 15 11 H 0.000000 12 C 2.150243 0.000000 13 H 2.386361 1.092886 0.000000 14 C 3.420150 1.392887 2.178284 0.000000 15 H 3.929660 2.206335 3.145248 1.049745 0.000000 16 H 4.280412 2.133413 2.485722 1.090989 1.748622 16 16 H 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 -1.643239 0.645957 -0.198522 2 1 0 -2.384746 1.120824 0.447472 3 1 0 -1.182960 1.328817 -0.845486 4 6 0 -1.556089 -0.752406 -0.279478 5 1 0 -1.023284 -1.276452 -1.032850 6 1 0 -2.238008 -1.391219 0.287132 7 6 0 0.423029 -1.425890 0.405718 8 1 0 -0.255151 -1.107948 1.152826 9 1 0 0.515376 -2.509959 0.418937 10 6 0 1.437344 -0.678354 -0.166195 11 1 0 2.259809 -1.135250 -0.722290 12 6 0 1.380854 0.753210 -0.188715 13 1 0 2.172413 1.249273 -0.755950 14 6 0 0.314873 1.460711 0.361978 15 1 0 -0.365413 1.152028 1.099466 16 1 0 0.361338 2.550528 0.342028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617848 3.4167433 2.1471638 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 142.3155284895 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000375 -0.003625 -0.006896 Ang= 0.89 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(RPM6) = 0.147279791234 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0070 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 0.066511170 -0.042878872 0.032941773 2 1 -0.000705805 -0.006181608 -0.004157488 3 1 -0.013811938 -0.002155168 0.021610320 4 6 -0.021431411 0.068500455 0.026428427 5 1 -0.005646800 -0.005128190 0.013017431 6 1 -0.006923822 0.000862283 -0.004393892 7 6 -0.037458933 -0.038376766 -0.042573570 8 1 0.002122292 0.010672421 -0.012200500 9 1 -0.000658061 0.000758572 0.007894999 10 6 0.036926525 0.006672328 0.009434790 11 1 0.005011076 0.000886762 0.000851535 12 6 0.016274364 0.042431616 0.008698296 13 1 0.001915993 0.005208945 0.000873812 14 6 -0.057064472 -0.039151980 -0.048035081 15 1 0.014305832 -0.000697723 -0.018550812 16 1 0.000633990 -0.001423075 0.008159961 ------------------------------------------------------------------- Cartesian Forces: Max 0.068500455 RMS 0.025266005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060391656 RMS 0.010152783 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01771 0.01957 0.02090 0.02536 0.02576 Eigenvalues --- 0.03129 0.04013 0.04260 0.04722 0.04886 Eigenvalues --- 0.05037 0.05425 0.06951 0.07980 0.08393 Eigenvalues --- 0.08553 0.08827 0.09675 0.10744 0.11749 Eigenvalues --- 0.11957 0.12718 0.14197 0.15861 0.16012 Eigenvalues --- 0.18590 0.30214 0.31049 0.31988 0.33084 Eigenvalues --- 0.34208 0.34271 0.34326 0.35786 0.35864 Eigenvalues --- 0.35945 0.35957 0.52249 0.55047 0.64721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.04254826D-02 EMin= 1.77116729D-02 Quartic linear search produced a step of -0.01820. Iteration 1 RMS(Cart)= 0.03614400 RMS(Int)= 0.00078536 Iteration 2 RMS(Cart)= 0.00078085 RMS(Int)= 0.00041780 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00041780 Iteration 1 RMS(Cart)= 0.00007889 RMS(Int)= 0.00008261 Iteration 2 RMS(Cart)= 0.00004065 RMS(Int)= 0.00009235 Iteration 3 RMS(Cart)= 0.00002096 RMS(Int)= 0.00010361 Iteration 4 RMS(Cart)= 0.00001081 RMS(Int)= 0.00011057 Iteration 5 RMS(Cart)= 0.00000558 RMS(Int)= 0.00011440 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00011643 Iteration 7 RMS(Cart)= 0.00000149 RMS(Int)= 0.00011749 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00011804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06373 -0.00539 -0.00015 -0.01090 -0.01105 2.05268 R2 1.97900 0.01355 0.00048 0.01767 0.01837 1.99737 R3 2.65207 -0.06039 -0.00112 -0.07519 -0.07646 2.57561 R4 4.14544 0.02007 0.00000 0.00000 -0.00001 4.14543 R5 3.57239 0.01268 -0.00354 0.09028 0.08732 3.65971 R6 3.64422 0.00979 -0.00472 0.09231 0.08873 3.73295 R7 4.00090 0.01275 -0.00668 0.18734 0.18060 4.18150 R8 2.00531 0.00855 0.00029 0.00735 0.00771 2.01302 R9 2.06503 -0.00664 -0.00016 -0.01370 -0.01386 2.05117 R10 4.15739 0.01482 0.00000 0.00000 0.00001 4.15740 R11 3.71770 0.01401 -0.00370 0.09595 0.09276 3.81045 R12 3.86523 0.01217 -0.00434 0.09617 0.09255 3.95778 R13 1.99917 0.01050 0.00031 0.01173 0.01230 2.01147 R14 2.05616 -0.00119 -0.00011 -0.00144 -0.00155 2.05461 R15 2.61488 -0.03813 -0.00070 -0.04854 -0.04900 2.56588 R16 2.06529 -0.00300 0.00003 -0.00790 -0.00787 2.05743 R17 2.70770 0.00761 0.00052 0.01249 0.01316 2.72087 R18 2.06526 -0.00297 0.00002 -0.00776 -0.00774 2.05752 R19 2.63217 -0.04886 -0.00085 -0.06283 -0.06376 2.56842 R20 1.98373 0.01212 0.00041 0.01357 0.01434 1.99807 R21 2.06167 -0.00184 -0.00016 -0.00240 -0.00256 2.05911 A1 1.96094 0.00337 0.00017 0.01817 0.01870 1.97965 A2 2.10546 -0.00257 0.00041 -0.01844 -0.01814 2.08732 A3 1.50716 -0.00104 0.00016 -0.02976 -0.02994 1.47722 A4 2.19787 -0.00046 -0.00035 -0.00359 -0.00425 2.19362 A5 1.83835 0.00224 0.00054 -0.00724 -0.00675 1.83160 A6 1.56995 0.00288 0.00231 -0.05147 -0.04879 1.52116 A7 2.17025 0.00006 -0.00007 -0.00228 -0.00254 2.16771 A8 2.11042 -0.00198 0.00037 -0.01546 -0.01520 2.09523 A9 1.75091 0.00016 0.00021 -0.00743 -0.00742 1.74348 A10 1.97441 0.00228 0.00005 0.01403 0.01441 1.98882 A11 1.66655 0.00023 -0.00204 0.05172 0.04940 1.71594 A12 1.50024 -0.00183 0.00010 -0.03038 -0.03049 1.46976 A13 1.46238 0.00047 0.00203 -0.04705 -0.04483 1.41755 A14 1.59224 0.00094 -0.00165 0.04867 0.04648 1.63872 A15 1.71262 -0.00220 0.00029 -0.04122 -0.04127 1.67135 A16 1.76009 -0.00432 -0.00131 -0.04331 -0.04409 1.71601 A17 1.92331 0.00256 0.00045 0.02115 0.02181 1.94512 A18 2.21359 -0.00346 -0.00019 -0.02101 -0.02100 2.19258 A19 2.07265 0.00325 0.00064 0.01498 0.01470 2.08735 A20 1.53486 -0.00122 0.00177 -0.05004 -0.04777 1.48709 A21 2.13660 -0.00586 -0.00028 -0.02671 -0.02704 2.10956 A22 2.11454 0.00327 0.00061 0.00957 0.01024 2.12478 A23 2.02567 0.00253 -0.00025 0.01579 0.01547 2.04115 A24 2.01872 0.00433 -0.00018 0.02151 0.02138 2.04010 A25 2.13110 0.00101 0.00045 0.00386 0.00401 2.13511 A26 2.12815 -0.00545 -0.00020 -0.02697 -0.02704 2.10111 A27 1.88823 -0.00362 -0.00126 -0.04503 -0.04580 1.84243 A28 1.66087 -0.00188 0.00026 -0.04148 -0.04182 1.61905 A29 2.24509 -0.00456 -0.00049 -0.02841 -0.02878 2.21631 A30 2.05734 0.00312 0.00076 0.01341 0.01339 2.07072 A31 1.91154 0.00403 0.00056 0.02861 0.02956 1.94110 A32 1.60520 0.00163 0.00173 -0.05044 -0.04816 1.55704 D1 1.70918 -0.00384 -0.00102 -0.02495 -0.02545 1.68373 D2 -1.64066 -0.00225 0.00063 -0.04781 -0.04658 -1.68724 D3 2.89038 0.00176 0.00196 -0.01430 -0.01200 2.87837 D4 0.01888 -0.00026 -0.00014 0.00118 0.00108 0.01996 D5 -1.57746 0.00219 -0.00046 0.04463 0.04401 -1.53345 D6 -0.02712 -0.00062 0.00020 0.00616 0.00619 -0.02093 D7 -2.89862 -0.00264 -0.00189 0.02165 0.01928 -2.87934 D8 1.78823 -0.00019 -0.00222 0.06510 0.06221 1.85044 D9 -1.73621 0.00105 0.00265 -0.06071 -0.05744 -1.79365 D10 1.67548 -0.00097 0.00055 -0.04522 -0.04436 1.63112 D11 0.07914 0.00148 0.00023 -0.00177 -0.00143 0.07771 D12 -2.39179 0.00058 0.00072 0.00637 0.00760 -2.38419 D13 1.78314 0.00334 0.00018 0.03457 0.03486 1.81800 D14 1.83671 -0.00175 -0.00003 0.00411 0.00277 1.83948 D15 -2.32433 -0.00028 0.00052 -0.01336 -0.01149 -2.33582 D16 1.73872 0.00117 -0.00103 0.03604 0.03464 1.77336 D17 -1.65442 0.00249 0.00095 0.01774 0.01835 -1.63607 D18 -0.11962 0.00078 0.00019 0.00768 0.00772 -0.11190 D19 -1.97474 -0.00217 -0.00005 -0.02245 -0.02258 -1.99731 D20 0.23158 -0.00200 -0.00062 -0.01136 -0.01192 0.21966 D21 2.20165 0.00015 -0.00045 -0.00139 -0.00234 2.19931 D22 0.22279 -0.00180 -0.00057 -0.01084 -0.01143 0.21137 D23 2.15319 0.00077 -0.00036 0.01524 0.01360 2.16679 D24 -2.00986 0.00229 0.00003 0.00588 0.00694 -2.00292 D25 -0.11884 0.00088 0.00016 0.00875 0.00870 -0.11014 D26 -1.84884 0.00267 0.00047 0.03279 0.03266 -1.81618 D27 1.70588 -0.00462 -0.00274 -0.01278 -0.01604 1.68984 D28 -1.69649 -0.00004 -0.00084 0.03365 0.03296 -1.66353 D29 1.31916 -0.00052 0.00013 0.02150 0.02175 1.34091 D30 2.84431 0.00330 0.00229 0.01200 0.01422 2.85853 D31 -0.42323 0.00282 0.00326 -0.00015 0.00301 -0.42022 D32 0.14697 -0.00421 -0.00112 -0.03728 -0.03860 0.10836 D33 -3.12057 -0.00469 -0.00016 -0.04943 -0.04981 3.11280 D34 -3.03038 0.00079 -0.00086 0.01448 0.01406 -3.01632 D35 0.00355 -0.00070 -0.00004 -0.00359 -0.00361 -0.00006 D36 -0.00710 -0.00025 0.00005 0.00014 0.00033 -0.00676 D37 3.02683 -0.00174 0.00086 -0.01793 -0.01733 3.00950 D38 -1.32766 0.00170 0.00015 -0.02160 -0.02122 -1.34888 D39 0.39369 -0.00412 -0.00305 0.00334 0.00032 0.39401 D40 3.10000 0.00482 0.00032 0.05214 0.05277 -3.13041 D41 1.69955 0.00074 0.00102 -0.03769 -0.03644 1.66311 D42 -2.86229 -0.00508 -0.00218 -0.01275 -0.01490 -2.87719 D43 -0.15597 0.00385 0.00119 0.03605 0.03755 -0.11842 D44 -1.68427 0.00474 0.00259 0.00237 0.00606 -1.67821 D45 1.86390 -0.00363 -0.00059 -0.04150 -0.04117 1.82273 Item Value Threshold Converged? Maximum Force 0.058508 0.000450 NO RMS Force 0.009582 0.000300 NO Maximum Displacement 0.106439 0.001800 NO RMS Displacement 0.036423 0.001200 NO Predicted change in Energy=-1.181821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918414 2.540643 1.944558 2 1 0 -2.444922 3.507544 1.800311 3 1 0 -3.935565 2.608345 2.223823 4 6 0 -2.149103 1.417454 2.009745 5 1 0 -2.492671 0.476590 2.372350 6 1 0 -1.068833 1.493595 1.936377 7 6 0 -2.598201 0.085191 0.317592 8 1 0 -2.045208 0.954433 0.049973 9 1 0 -1.963998 -0.797597 0.341927 10 6 0 -3.944359 -0.058836 0.213903 11 1 0 -4.405590 -1.044172 0.255622 12 6 0 -4.829759 1.076571 0.212785 13 1 0 -5.897859 0.868135 0.247198 14 6 0 -4.374825 2.353245 0.314857 15 1 0 -3.406102 2.704223 0.077485 16 1 0 -5.099258 3.167178 0.318397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086232 0.000000 3 H 1.056962 1.791630 0.000000 4 C 1.362954 2.121284 2.157661 0.000000 5 H 2.150483 3.084832 2.578446 1.065245 0.000000 6 H 2.125400 2.442975 3.089247 1.085432 1.803243 7 C 2.962904 3.732888 3.433449 2.199999 2.094365 8 H 2.620687 3.121190 3.321821 2.016404 2.412880 9 H 3.824027 4.570821 4.362230 2.778908 2.454723 10 C 3.287099 4.181395 3.339717 2.937247 2.655744 11 H 4.232623 5.191185 4.175598 3.772039 3.233035 12 C 2.965769 3.757302 2.681453 3.245178 3.238159 13 H 3.815155 4.615345 3.284200 4.178695 4.032975 14 C 2.193667 2.695089 1.975393 2.949947 3.361193 15 H 1.936636 2.130099 2.212757 2.639971 3.326125 16 H 2.791599 3.058990 2.301547 3.824344 4.272269 6 7 8 9 10 6 H 0.000000 7 C 2.634964 0.000000 8 H 2.191465 1.064426 0.000000 9 H 2.931407 1.087253 1.778044 0.000000 10 C 3.693996 1.357805 2.158787 2.117542 0.000000 11 H 4.516541 2.132124 3.099696 2.455528 1.088743 12 C 4.158033 2.444109 2.791979 3.426626 1.439820 13 H 5.154029 3.392005 3.858661 4.273043 2.162532 14 C 3.781257 2.881054 2.730193 3.967446 2.452270 15 H 3.222410 2.751306 2.216879 3.796358 2.818302 16 H 4.654360 3.969123 3.780941 5.054686 3.428102 11 12 13 14 15 11 H 0.000000 12 C 2.163170 0.000000 13 H 2.425666 1.088792 0.000000 14 C 3.398073 1.359147 2.128324 0.000000 15 H 3.883448 2.166646 3.099818 1.057334 0.000000 16 H 4.268558 2.110551 2.434837 1.089634 1.771764 16 16 H 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 -1.609986 0.640998 -0.199143 2 1 0 -2.325792 1.101712 0.475589 3 1 0 -1.173991 1.323035 -0.878778 4 6 0 -1.541160 -0.717691 -0.282019 5 1 0 -1.047076 -1.245595 -1.064288 6 1 0 -2.211473 -1.332951 0.309842 7 6 0 0.419512 -1.427052 0.419813 8 1 0 -0.223027 -1.088768 1.198087 9 1 0 0.470853 -2.512693 0.390367 10 6 0 1.394081 -0.693198 -0.176265 11 1 0 2.171570 -1.173092 -0.768358 12 6 0 1.353923 0.745933 -0.195557 13 1 0 2.108389 1.251594 -0.796020 14 6 0 0.344558 1.452723 0.377951 15 1 0 -0.304186 1.126019 1.146294 16 1 0 0.369162 2.540460 0.318585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5748996 3.5190479 2.2061897 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 143.0894851553 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000751 -0.003739 0.004784 Ang= -0.70 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(RPM6) = 0.131938288148 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0063 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 0.038562271 -0.011854978 0.031877841 2 1 -0.002122018 -0.000011563 -0.004572332 3 1 -0.010409592 -0.000400615 0.017237363 4 6 -0.002702593 0.034252488 0.029177386 5 1 -0.003563410 -0.005794576 0.010361223 6 1 -0.000866276 -0.002319803 -0.004392541 7 6 -0.010909012 -0.029694788 -0.036717155 8 1 0.003369012 0.007813386 -0.009743834 9 1 0.000585639 0.001205996 0.005732479 10 6 0.010770471 0.001847608 0.005549457 11 1 -0.000156269 -0.000659518 0.000529554 12 6 0.004334442 0.011320273 0.004848794 13 1 -0.000816167 -0.000253873 0.000392110 14 6 -0.039091906 -0.007720057 -0.040911923 15 1 0.011366280 0.001695455 -0.015296330 16 1 0.001649126 0.000574566 0.005927909 ------------------------------------------------------------------- Cartesian Forces: Max 0.040911923 RMS 0.015695522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018977828 RMS 0.004806465 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.53D-02 DEPred=-1.18D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1324D+00 Trust test= 1.30D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01599 0.01790 0.02068 0.02522 0.02558 Eigenvalues --- 0.03092 0.04028 0.04055 0.04252 0.04879 Eigenvalues --- 0.05009 0.05180 0.07004 0.08218 0.08374 Eigenvalues --- 0.08703 0.08853 0.09753 0.10393 0.11738 Eigenvalues --- 0.11926 0.12187 0.14306 0.15830 0.16279 Eigenvalues --- 0.18598 0.29483 0.31080 0.31925 0.32551 Eigenvalues --- 0.34001 0.34267 0.34366 0.35786 0.35930 Eigenvalues --- 0.35951 0.35997 0.52414 0.54829 0.69465 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.08963622D-03 EMin= 1.59924280D-02 Quartic linear search produced a step of 0.81183. Iteration 1 RMS(Cart)= 0.05307542 RMS(Int)= 0.01144824 Iteration 2 RMS(Cart)= 0.00797166 RMS(Int)= 0.00166920 Iteration 3 RMS(Cart)= 0.00006849 RMS(Int)= 0.00166783 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00166783 Iteration 1 RMS(Cart)= 0.00031608 RMS(Int)= 0.00031897 Iteration 2 RMS(Cart)= 0.00016055 RMS(Int)= 0.00035660 Iteration 3 RMS(Cart)= 0.00008156 RMS(Int)= 0.00039942 Iteration 4 RMS(Cart)= 0.00004144 RMS(Int)= 0.00042544 Iteration 5 RMS(Cart)= 0.00002106 RMS(Int)= 0.00043953 Iteration 6 RMS(Cart)= 0.00001071 RMS(Int)= 0.00044689 Iteration 7 RMS(Cart)= 0.00000545 RMS(Int)= 0.00045068 Iteration 8 RMS(Cart)= 0.00000277 RMS(Int)= 0.00045262 Iteration 9 RMS(Cart)= 0.00000141 RMS(Int)= 0.00045360 Iteration 10 RMS(Cart)= 0.00000072 RMS(Int)= 0.00045411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 -0.00033 -0.00897 0.00725 -0.00173 2.05095 R2 1.99737 0.01039 0.01491 0.01237 0.02834 2.02570 R3 2.57561 -0.01416 -0.06207 0.02315 -0.03889 2.53672 R4 4.14543 0.01898 -0.00001 0.00000 0.00000 4.14543 R5 3.65971 0.01143 0.07089 0.10383 0.17729 3.83700 R6 3.73295 0.01020 0.07203 0.11296 0.18949 3.92244 R7 4.18150 0.01018 0.14662 0.20679 0.35254 4.53404 R8 2.01302 0.00795 0.00626 0.01013 0.01670 2.02972 R9 2.05117 -0.00073 -0.01125 0.00694 -0.00431 2.04686 R10 4.15740 0.01518 0.00000 0.00000 0.00000 4.15740 R11 3.81045 0.01257 0.07530 0.10847 0.18585 3.99630 R12 3.95778 0.01169 0.07513 0.10869 0.18661 4.14438 R13 2.01147 0.00920 0.00999 0.01123 0.02218 2.03365 R14 2.05461 -0.00051 -0.00126 0.00097 -0.00029 2.05432 R15 2.56588 -0.00675 -0.03978 0.01810 -0.02123 2.54465 R16 2.05743 0.00068 -0.00639 0.00651 0.00013 2.05755 R17 2.72087 0.00679 0.01068 0.01119 0.02185 2.74271 R18 2.05752 0.00086 -0.00628 0.00745 0.00117 2.05868 R19 2.56842 -0.00912 -0.05176 0.02338 -0.02887 2.53955 R20 1.99807 0.01058 0.01164 0.01434 0.02748 2.02556 R21 2.05911 -0.00065 -0.00208 0.00180 -0.00028 2.05883 A1 1.97965 0.00001 0.01518 -0.01455 0.00202 1.98167 A2 2.08732 0.00110 -0.01472 0.01491 -0.00097 2.08635 A3 1.47722 -0.00167 -0.02431 -0.05274 -0.07727 1.39995 A4 2.19362 -0.00052 -0.00345 -0.00136 -0.00512 2.18851 A5 1.83160 0.00175 -0.00548 -0.01144 -0.01711 1.81449 A6 1.52116 0.00306 -0.03961 -0.05813 -0.09589 1.42527 A7 2.16771 -0.00007 -0.00206 0.00141 -0.00113 2.16659 A8 2.09523 0.00105 -0.01234 0.01597 0.00243 2.09766 A9 1.74348 0.00024 -0.00603 -0.01325 -0.01998 1.72351 A10 1.98882 -0.00033 0.01170 -0.01614 -0.00269 1.98613 A11 1.71594 -0.00084 0.04010 0.05583 0.09453 1.81047 A12 1.46976 -0.00188 -0.02475 -0.05096 -0.07519 1.39457 A13 1.41755 0.00117 -0.03639 -0.05221 -0.08753 1.33002 A14 1.63872 -0.00041 0.03774 0.05339 0.08871 1.72744 A15 1.67135 -0.00190 -0.03350 -0.04339 -0.07681 1.59454 A16 1.71601 -0.00247 -0.03579 -0.04716 -0.08069 1.63532 A17 1.94512 0.00079 0.01771 0.00367 0.02169 1.96681 A18 2.19258 -0.00159 -0.01705 -0.01040 -0.02680 2.16578 A19 2.08735 0.00256 0.01194 0.02049 0.02832 2.11567 A20 1.48709 0.00023 -0.03878 -0.05422 -0.09081 1.39628 A21 2.10956 -0.00170 -0.02195 0.00959 -0.01205 2.09751 A22 2.12478 0.00310 0.00831 0.00104 0.00859 2.13336 A23 2.04115 -0.00141 0.01256 -0.01071 0.00212 2.04326 A24 2.04010 -0.00071 0.01736 -0.01423 0.00377 2.04387 A25 2.13511 0.00122 0.00326 0.00023 0.00164 2.13674 A26 2.10111 -0.00057 -0.02195 0.01378 -0.00727 2.09384 A27 1.84243 -0.00222 -0.03718 -0.04845 -0.08325 1.75918 A28 1.61905 -0.00155 -0.03395 -0.04461 -0.07890 1.54015 A29 2.21631 -0.00253 -0.02336 -0.01469 -0.03721 2.17910 A30 2.07072 0.00345 0.01087 0.02550 0.03274 2.10346 A31 1.94110 0.00115 0.02400 0.00205 0.02636 1.96746 A32 1.55704 0.00226 -0.03910 -0.05540 -0.09200 1.46504 D1 1.68373 -0.00342 -0.02066 -0.03856 -0.05847 1.62525 D2 -1.68724 -0.00032 -0.03781 -0.04182 -0.07793 -1.76517 D3 2.87837 0.00261 -0.00975 0.00077 -0.00776 2.87061 D4 0.01996 -0.00019 0.00088 -0.00231 -0.00132 0.01864 D5 -1.53345 0.00169 0.03573 0.06216 0.09722 -1.43622 D6 -0.02093 -0.00052 0.00503 0.00786 0.01245 -0.00847 D7 -2.87934 -0.00333 0.01565 0.00479 0.01889 -2.86045 D8 1.85044 -0.00144 0.05050 0.06926 0.11744 1.96788 D9 -1.79365 0.00196 -0.04663 -0.06410 -0.10864 -1.90229 D10 1.63112 -0.00084 -0.03601 -0.06717 -0.10220 1.52892 D11 0.07771 0.00104 -0.00116 -0.00270 -0.00365 0.07406 D12 -2.38419 0.00145 0.00617 0.02766 0.03649 -2.34770 D13 1.81800 0.00067 0.02830 0.02606 0.05441 1.87241 D14 1.83948 -0.00210 0.00225 0.00368 0.00009 1.83958 D15 -2.33582 0.00052 -0.00933 0.00425 -0.00021 -2.33603 D16 1.77336 -0.00011 0.02812 0.03326 0.06067 1.83404 D17 -1.63607 0.00274 0.01490 0.04066 0.05533 -1.58074 D18 -0.11190 0.00025 0.00627 0.00695 0.01236 -0.09954 D19 -1.99731 -0.00055 -0.01833 -0.02540 -0.04384 -2.04115 D20 0.21966 -0.00083 -0.00968 -0.00972 -0.01861 0.20105 D21 2.19931 -0.00135 -0.00190 -0.03456 -0.03941 2.15990 D22 0.21137 -0.00074 -0.00928 -0.00934 -0.01812 0.19324 D23 2.16679 -0.00021 0.01104 -0.00330 0.00265 2.16944 D24 -2.00292 0.00148 0.00563 -0.00194 0.00808 -1.99485 D25 -0.11014 0.00029 0.00706 0.00779 0.01381 -0.09633 D26 -1.81618 0.00242 0.02652 0.03261 0.05683 -1.75935 D27 1.68984 -0.00349 -0.01302 -0.01362 -0.02858 1.66125 D28 -1.66353 0.00010 0.02676 0.03795 0.06524 -1.59829 D29 1.34091 -0.00011 0.01766 0.03636 0.05394 1.39485 D30 2.85853 0.00295 0.01155 0.00924 0.02094 2.87947 D31 -0.42022 0.00274 0.00245 0.00765 0.00964 -0.41058 D32 0.10836 -0.00297 -0.03134 -0.03657 -0.06882 0.03954 D33 3.11280 -0.00318 -0.04044 -0.03817 -0.08013 3.03268 D34 -3.01632 0.00022 0.01141 -0.00153 0.01114 -3.00518 D35 -0.00006 -0.00038 -0.00293 -0.00263 -0.00536 -0.00542 D36 -0.00676 -0.00003 0.00027 -0.00158 -0.00092 -0.00769 D37 3.00950 -0.00063 -0.01407 -0.00268 -0.01742 2.99208 D38 -1.34888 0.00170 -0.01723 -0.03445 -0.05046 -1.39934 D39 0.39401 -0.00379 0.00026 -0.00516 -0.00460 0.38941 D40 -3.13041 0.00355 0.04284 0.03915 0.08403 -3.04639 D41 1.66311 0.00107 -0.02958 -0.03758 -0.06663 1.59648 D42 -2.87719 -0.00441 -0.01210 -0.00829 -0.02076 -2.89795 D43 -0.11842 0.00293 0.03048 0.03602 0.06786 -0.05056 D44 -1.67821 0.00458 0.00492 0.01040 0.01905 -1.65916 D45 1.82273 -0.00281 -0.03342 -0.03586 -0.06604 1.75669 Item Value Threshold Converged? Maximum Force 0.012243 0.000450 NO RMS Force 0.003306 0.000300 NO Maximum Displacement 0.194793 0.001800 NO RMS Displacement 0.057851 0.001200 NO Predicted change in Energy=-1.059450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960838 2.494297 1.952472 2 1 0 -2.490422 3.452671 1.757169 3 1 0 -3.972989 2.576230 2.295879 4 6 0 -2.204697 1.387106 2.018401 5 1 0 -2.536609 0.454484 2.435171 6 1 0 -1.130645 1.452929 1.894729 7 6 0 -2.570941 0.101802 0.270874 8 1 0 -2.044378 0.983334 -0.051245 9 1 0 -1.918716 -0.761640 0.375075 10 6 0 -3.909704 -0.036084 0.226603 11 1 0 -4.362318 -1.020703 0.332310 12 6 0 -4.805754 1.105659 0.221495 13 1 0 -5.871491 0.900660 0.316323 14 6 0 -4.359192 2.372359 0.266674 15 1 0 -3.376894 2.686354 -0.025595 16 1 0 -5.059079 3.203084 0.350567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085318 0.000000 3 H 1.071957 1.804540 0.000000 4 C 1.342373 2.101532 2.148922 0.000000 5 H 2.138646 3.074239 2.566009 1.074080 0.000000 6 H 2.106510 2.422164 3.082474 1.083151 1.807126 7 C 2.950225 3.666589 3.491301 2.199999 2.193114 8 H 2.671664 3.093047 3.430139 2.114750 2.589254 9 H 3.765013 4.471850 4.364734 2.720187 2.470778 10 C 3.206524 4.065514 3.333181 2.853605 2.646473 11 H 4.116344 5.054234 4.116443 3.646337 3.151414 12 C 2.885882 3.636966 2.675658 3.173891 3.236265 13 H 3.699806 4.474419 3.214107 4.071741 3.976183 14 C 2.193667 2.623156 2.075665 2.946374 3.420882 15 H 2.030453 2.133383 2.399312 2.690727 3.426762 16 H 2.733331 2.939188 2.314471 3.771862 4.273551 6 7 8 9 10 6 H 0.000000 7 C 2.556737 0.000000 8 H 2.200509 1.076164 0.000000 9 H 2.799057 1.087100 1.800687 0.000000 10 C 3.566928 1.346573 2.143794 2.124266 0.000000 11 H 4.359325 2.114904 3.088062 2.457668 1.088810 12 C 4.052991 2.450420 2.777508 3.441712 1.451382 13 H 5.027125 3.396155 3.845613 4.288487 2.175810 14 C 3.730875 2.890205 2.718240 3.973615 2.450355 15 H 3.202283 2.723484 2.162530 3.765034 2.785527 16 H 4.569472 3.976824 3.765258 5.057817 3.439279 11 12 13 14 15 11 H 0.000000 12 C 2.174933 0.000000 13 H 2.443255 1.089409 0.000000 14 C 3.393698 1.343870 2.110784 0.000000 15 H 3.852457 2.145062 3.086847 1.071878 0.000000 16 H 4.280909 2.116606 2.441790 1.089488 1.799515 16 16 H 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 -1.568211 0.640916 -0.207345 2 1 0 -2.226701 1.102462 0.521546 3 1 0 -1.193925 1.326914 -0.941108 4 6 0 -1.511005 -0.697460 -0.293622 5 1 0 -1.084328 -1.230301 -1.122883 6 1 0 -2.130876 -1.311585 0.348115 7 6 0 0.420512 -1.433733 0.459463 8 1 0 -0.157065 -1.064256 1.288932 9 1 0 0.394812 -2.517645 0.380325 10 6 0 1.341122 -0.707250 -0.202321 11 1 0 2.055991 -1.198293 -0.860612 12 6 0 1.315809 0.743806 -0.219744 13 1 0 2.018630 1.244558 -0.884651 14 6 0 0.370456 1.455727 0.417017 15 1 0 -0.217355 1.096842 1.238359 16 1 0 0.328725 2.539270 0.311292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4839108 3.6442717 2.2765658 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 143.4619915161 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000277 -0.006103 0.003421 Ang= -0.80 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(RPM6) = 0.119762183733 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0057 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 0.015137947 0.009333378 0.028156904 2 1 -0.002782068 0.001698458 -0.003915235 3 1 -0.003745528 -0.000595442 0.010632692 4 6 0.009229504 0.008115566 0.027869518 5 1 -0.001983759 -0.002871856 0.006174101 6 1 0.001275976 -0.002999837 -0.003549540 7 6 0.003990340 -0.017804564 -0.027204532 8 1 0.002277720 0.002821024 -0.006149754 9 1 -0.000381011 0.001808063 0.001842321 10 6 -0.007230674 0.002828628 0.001991902 11 1 -0.002150339 -0.000241862 0.000518405 12 6 0.000029549 -0.010954666 0.001796010 13 1 -0.000608940 -0.002332460 0.000277444 14 6 -0.020470285 0.009793381 -0.030077413 15 1 0.005044690 0.001979460 -0.010301973 16 1 0.002366879 -0.000577271 0.001939150 ------------------------------------------------------------------- Cartesian Forces: Max 0.030077413 RMS 0.010365862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015165231 RMS 0.003822044 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.22D-02 DEPred=-1.06D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 1.4270D+00 2.0756D+00 Trust test= 1.15D+00 RLast= 6.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01096 0.01698 0.02059 0.02509 0.02537 Eigenvalues --- 0.02946 0.03788 0.04062 0.04168 0.04914 Eigenvalues --- 0.05117 0.05190 0.06994 0.08341 0.08637 Eigenvalues --- 0.08908 0.09255 0.09980 0.10312 0.11690 Eigenvalues --- 0.11920 0.12294 0.14363 0.15799 0.16295 Eigenvalues --- 0.18658 0.29887 0.31095 0.31829 0.33278 Eigenvalues --- 0.34263 0.34345 0.34587 0.35788 0.35951 Eigenvalues --- 0.35977 0.36062 0.52740 0.54541 0.81781 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.41719000D-03 EMin= 1.09632026D-02 Quartic linear search produced a step of 0.95080. Iteration 1 RMS(Cart)= 0.06489409 RMS(Int)= 0.02891454 Iteration 2 RMS(Cart)= 0.01848103 RMS(Int)= 0.00325464 Iteration 3 RMS(Cart)= 0.00026598 RMS(Int)= 0.00324521 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00324521 Iteration 1 RMS(Cart)= 0.00052532 RMS(Int)= 0.00050373 Iteration 2 RMS(Cart)= 0.00026250 RMS(Int)= 0.00056318 Iteration 3 RMS(Cart)= 0.00013121 RMS(Int)= 0.00062956 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00066913 Iteration 5 RMS(Cart)= 0.00003283 RMS(Int)= 0.00069020 Iteration 6 RMS(Cart)= 0.00001644 RMS(Int)= 0.00070103 Iteration 7 RMS(Cart)= 0.00000824 RMS(Int)= 0.00070650 Iteration 8 RMS(Cart)= 0.00000414 RMS(Int)= 0.00070926 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00071064 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00071134 Iteration 11 RMS(Cart)= 0.00000053 RMS(Int)= 0.00071168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05095 0.00100 -0.00164 0.00266 0.00102 2.05198 R2 2.02570 0.00354 0.02694 -0.01144 0.01784 2.04355 R3 2.53672 0.01179 -0.03698 0.04476 0.00923 2.54595 R4 4.14543 0.01517 0.00000 0.00000 0.00000 4.14543 R5 3.83700 0.00907 0.16857 0.09234 0.26641 4.10341 R6 3.92244 0.00998 0.18016 0.10954 0.29737 4.21981 R7 4.53404 0.00613 0.33519 0.16665 0.49857 5.03261 R8 2.02972 0.00379 0.01587 -0.00522 0.01116 2.04088 R9 2.04686 0.00149 -0.00410 0.00494 0.00084 2.04769 R10 4.15740 0.01306 0.00000 0.00000 0.00000 4.15740 R11 3.99630 0.00962 0.17670 0.09020 0.27028 4.26658 R12 4.14438 0.01021 0.17743 0.09759 0.27899 4.42337 R13 2.03365 0.00451 0.02109 -0.00700 0.01500 2.04865 R14 2.05432 -0.00149 -0.00027 -0.00527 -0.00554 2.04878 R15 2.54465 0.00832 -0.02018 0.02263 0.00236 2.54702 R16 2.05755 0.00116 0.00012 0.00046 0.00058 2.05813 R17 2.74271 -0.00201 0.02077 -0.03514 -0.01582 2.72690 R18 2.05868 0.00106 0.00111 -0.00046 0.00065 2.05933 R19 2.53955 0.01116 -0.02745 0.03222 0.00333 2.54288 R20 2.02556 0.00524 0.02613 -0.00714 0.02139 2.04694 R21 2.05883 -0.00181 -0.00026 -0.00649 -0.00675 2.05208 A1 1.98167 -0.00122 0.00192 -0.00846 -0.00296 1.97871 A2 2.08635 0.00307 -0.00092 0.01649 0.01167 2.09802 A3 1.39995 -0.00121 -0.07347 -0.04053 -0.11308 1.28686 A4 2.18851 -0.00106 -0.00486 -0.00692 -0.01131 2.17720 A5 1.81449 0.00046 -0.01627 -0.01955 -0.03575 1.77874 A6 1.42527 0.00273 -0.09117 -0.04844 -0.13641 1.28886 A7 2.16659 -0.00059 -0.00107 -0.00637 -0.00804 2.15855 A8 2.09766 0.00248 0.00231 0.01412 0.01261 2.11027 A9 1.72351 -0.00025 -0.01899 -0.01957 -0.03897 1.68454 A10 1.98613 -0.00107 -0.00256 -0.00577 -0.00368 1.98245 A11 1.81047 -0.00145 0.08988 0.04541 0.13277 1.94324 A12 1.39457 -0.00093 -0.07149 -0.03269 -0.10167 1.29290 A13 1.33002 0.00159 -0.08322 -0.04306 -0.12439 1.20564 A14 1.72744 -0.00177 0.08435 0.03958 0.11959 1.84703 A15 1.59454 -0.00071 -0.07303 -0.01556 -0.08746 1.50708 A16 1.63532 0.00008 -0.07672 -0.00554 -0.07813 1.55719 A17 1.96681 0.00000 0.02062 -0.00333 0.01806 1.98487 A18 2.16578 0.00006 -0.02548 0.00310 -0.02021 2.14557 A19 2.11567 0.00061 0.02692 -0.00513 0.01509 2.13076 A20 1.39628 0.00165 -0.08634 -0.03989 -0.12253 1.27375 A21 2.09751 0.00065 -0.01146 0.01858 0.00869 2.10619 A22 2.13336 0.00243 0.00817 -0.01464 -0.00992 2.12344 A23 2.04326 -0.00303 0.00201 -0.00461 -0.00116 2.04211 A24 2.04387 -0.00285 0.00359 -0.00618 -0.00064 2.04323 A25 2.13674 0.00130 0.00155 -0.01293 -0.01644 2.12031 A26 2.09384 0.00157 -0.00692 0.01840 0.01395 2.10779 A27 1.75918 -0.00019 -0.07915 -0.01090 -0.08518 1.67401 A28 1.54015 -0.00006 -0.07502 -0.01462 -0.08864 1.45151 A29 2.17910 -0.00049 -0.03538 0.00465 -0.02705 2.15205 A30 2.10346 0.00169 0.03112 -0.00266 0.02210 2.12555 A31 1.96746 -0.00026 0.02507 -0.00661 0.01794 1.98540 A32 1.46504 0.00278 -0.08747 -0.04179 -0.12507 1.33996 D1 1.62525 -0.00247 -0.05560 -0.02917 -0.08408 1.54117 D2 -1.76517 0.00159 -0.07409 -0.02176 -0.09378 -1.85895 D3 2.87061 0.00329 -0.00738 0.00799 0.00257 2.87318 D4 0.01864 -0.00007 -0.00126 0.00021 -0.00084 0.01780 D5 -1.43622 0.00094 0.09244 0.04802 0.13945 -1.29677 D6 -0.00847 -0.00040 0.01184 0.00365 0.01506 0.00659 D7 -2.86045 -0.00376 0.01796 -0.00412 0.01166 -2.84879 D8 1.96788 -0.00275 0.11166 0.04368 0.15195 2.11983 D9 -1.90229 0.00279 -0.10329 -0.04666 -0.14691 -2.04920 D10 1.52892 -0.00057 -0.09717 -0.05444 -0.15031 1.37861 D11 0.07406 0.00044 -0.00347 -0.00664 -0.01002 0.06404 D12 -2.34770 0.00118 0.03470 0.02060 0.06264 -2.28506 D13 1.87241 -0.00173 0.05173 0.01004 0.06099 1.93340 D14 1.83958 -0.00116 0.00009 0.01850 0.00774 1.84731 D15 -2.33603 0.00054 -0.00020 0.01196 0.01890 -2.31714 D16 1.83404 -0.00176 0.05769 0.01393 0.07140 1.90544 D17 -1.58074 0.00194 0.05261 0.02425 0.07710 -1.50364 D18 -0.09954 0.00007 0.01176 0.00582 0.01531 -0.08423 D19 -2.04115 0.00125 -0.04168 -0.00933 -0.05072 -2.09187 D20 0.20105 -0.00008 -0.01770 -0.00710 -0.02267 0.17838 D21 2.15990 -0.00123 -0.03747 -0.02352 -0.06884 2.09106 D22 0.19324 -0.00009 -0.01723 -0.00727 -0.02279 0.17045 D23 2.16944 -0.00039 0.00252 -0.00978 -0.01563 2.15381 D24 -1.99485 0.00016 0.00768 -0.01671 -0.00141 -1.99626 D25 -0.09633 0.00009 0.01313 0.00636 0.01699 -0.07934 D26 -1.75935 0.00164 0.05404 0.00696 0.05689 -1.70246 D27 1.66125 -0.00106 -0.02718 0.02882 -0.00226 1.65900 D28 -1.59829 -0.00010 0.06203 0.02963 0.09170 -1.50658 D29 1.39485 0.00003 0.05129 0.02388 0.07329 1.46814 D30 2.87947 0.00200 0.01991 -0.01577 0.00466 2.88412 D31 -0.41058 0.00214 0.00916 -0.02153 -0.01375 -0.42434 D32 0.03954 -0.00082 -0.06544 0.00743 -0.05911 -0.01957 D33 3.03268 -0.00068 -0.07618 0.00168 -0.07752 2.95515 D34 -3.00518 -0.00030 0.01059 0.00256 0.01554 -2.98965 D35 -0.00542 -0.00008 -0.00510 -0.00162 -0.00628 -0.01171 D36 -0.00769 0.00011 -0.00088 -0.00111 -0.00140 -0.00908 D37 2.99208 0.00033 -0.01656 -0.00529 -0.02322 2.96886 D38 -1.39934 0.00145 -0.04798 -0.02168 -0.06588 -1.46522 D39 0.38941 -0.00282 -0.00437 0.02405 0.02080 0.41021 D40 -3.04639 0.00124 0.07989 0.00287 0.08701 -2.95938 D41 1.59648 0.00132 -0.06335 -0.02801 -0.08977 1.50672 D42 -2.89795 -0.00295 -0.01974 0.01773 -0.00309 -2.90104 D43 -0.05056 0.00111 0.06452 -0.00345 0.06312 0.01256 D44 -1.65916 0.00245 0.01812 -0.02674 -0.00185 -1.66100 D45 1.75669 -0.00163 -0.06279 -0.00741 -0.06462 1.69207 Item Value Threshold Converged? Maximum Force 0.013469 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.255540 0.001800 NO RMS Displacement 0.076880 0.001200 NO Predicted change in Energy=-7.260630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022244 2.449114 1.978625 2 1 0 -2.577150 3.398058 1.694924 3 1 0 -4.007059 2.550238 2.413754 4 6 0 -2.263757 1.337655 2.045382 5 1 0 -2.574168 0.429704 2.541004 6 1 0 -1.201515 1.375183 1.834650 7 6 0 -2.546732 0.146329 0.217634 8 1 0 -2.063004 1.030240 -0.182343 9 1 0 -1.867521 -0.679682 0.395946 10 6 0 -3.885282 -0.009993 0.239374 11 1 0 -4.327550 -0.988433 0.421659 12 6 0 -4.780387 1.121793 0.227939 13 1 0 -5.838216 0.919120 0.393706 14 6 0 -4.316266 2.384701 0.208444 15 1 0 -3.333544 2.651561 -0.160821 16 1 0 -4.970273 3.236955 0.367024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085859 0.000000 3 H 1.081400 1.811119 0.000000 4 C 1.347256 2.113361 2.155263 0.000000 5 H 2.143609 3.086581 2.562428 1.079987 0.000000 6 H 2.118752 2.450290 3.096320 1.083593 1.810260 7 C 2.937689 3.571701 3.568513 2.200000 2.340748 8 H 2.757376 3.065132 3.581824 2.257779 2.835234 9 H 3.691561 4.338073 4.368245 2.635772 2.516220 10 C 3.133215 3.929967 3.361182 2.776179 2.685117 11 H 3.993080 4.891462 4.073494 3.508049 3.094686 12 C 2.813849 3.491086 2.723285 3.111772 3.270575 13 H 3.575268 4.298005 3.177149 3.959793 3.937566 14 C 2.193668 2.502206 2.233026 2.946768 3.506815 15 H 2.171433 2.138499 2.663143 2.781749 3.579547 16 H 2.648163 2.741589 2.363994 3.708026 4.283476 6 7 8 9 10 6 H 0.000000 7 C 2.436069 0.000000 8 H 2.220227 1.084100 0.000000 9 H 2.595362 1.084166 1.815617 0.000000 10 C 3.415586 1.347822 2.140240 2.131750 0.000000 11 H 4.165971 2.121467 3.093222 2.479462 1.089115 12 C 3.931165 2.437386 2.749706 3.429042 1.443012 13 H 4.876813 3.385568 3.820524 4.280489 2.168184 14 C 3.655865 2.853357 2.657907 3.927079 2.433365 15 H 3.186941 2.653015 2.059955 3.681900 2.747443 16 H 4.452377 3.930374 3.691017 4.996794 3.425809 11 12 13 14 15 11 H 0.000000 12 C 2.166943 0.000000 13 H 2.433444 1.089751 0.000000 14 C 3.379885 1.345632 2.120986 0.000000 15 H 3.817968 2.141187 3.095518 1.083196 0.000000 16 H 4.274339 2.128218 2.475155 1.085914 1.816642 16 16 H 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 -1.527542 0.661880 -0.215331 2 1 0 -2.073145 1.142694 0.591034 3 1 0 -1.259224 1.338626 -1.014985 4 6 0 -1.491219 -0.682082 -0.302190 5 1 0 -1.181281 -1.216775 -1.187862 6 1 0 -2.015713 -1.300692 0.416422 7 6 0 0.415671 -1.417882 0.511668 8 1 0 -0.047950 -1.010140 1.402778 9 1 0 0.291220 -2.489754 0.406699 10 6 0 1.284150 -0.720296 -0.247110 11 1 0 1.906738 -1.224407 -0.984964 12 6 0 1.285215 0.722606 -0.264899 13 1 0 1.915270 1.208901 -1.009281 14 6 0 0.408794 1.435109 0.466504 15 1 0 -0.077586 1.049024 1.354022 16 1 0 0.291254 2.506515 0.334282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4264690 3.7334432 2.3662972 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 143.7688481948 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000745 -0.011394 0.006661 Ang= 1.51 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(RPM6) = 0.111287275878 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 0.009248319 0.008339085 0.021722707 2 1 -0.001995427 0.000540915 -0.001586149 3 1 0.000736475 -0.001870344 0.004208991 4 6 0.007295356 0.005682730 0.020931733 5 1 -0.001506598 -0.000230342 0.001979327 6 1 0.000640529 -0.001505761 -0.001275123 7 6 0.007335982 -0.010707100 -0.017168032 8 1 0.001182631 -0.000325466 -0.002307667 9 1 -0.000336470 0.000431854 -0.001752057 10 6 -0.007875077 -0.001930534 -0.000053016 11 1 -0.001229310 -0.000566312 0.000416937 12 6 -0.003969274 -0.009462084 0.000550565 13 1 -0.000501884 -0.001054212 0.000126132 14 6 -0.010021299 0.011945492 -0.018937714 15 1 0.000005985 0.001316668 -0.005042218 16 1 0.000990064 -0.000604589 -0.001814415 ------------------------------------------------------------------- Cartesian Forces: Max 0.021722707 RMS 0.007175428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012472074 RMS 0.003089640 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.47D-03 DEPred=-7.26D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-01 DXNew= 2.4000D+00 2.8507D+00 Trust test= 1.17D+00 RLast= 9.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00866 0.01589 0.02064 0.02494 0.02551 Eigenvalues --- 0.02841 0.03834 0.03922 0.04084 0.04815 Eigenvalues --- 0.05049 0.05309 0.06990 0.08362 0.08710 Eigenvalues --- 0.09391 0.09559 0.10196 0.10882 0.11752 Eigenvalues --- 0.12083 0.12272 0.14352 0.15740 0.16234 Eigenvalues --- 0.18624 0.30139 0.30747 0.31690 0.33860 Eigenvalues --- 0.34267 0.34347 0.34681 0.35789 0.35951 Eigenvalues --- 0.35990 0.36075 0.52900 0.54563 0.78925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15036933D-03 EMin= 8.65780238D-03 Quartic linear search produced a step of 0.45004. Iteration 1 RMS(Cart)= 0.03616141 RMS(Int)= 0.00565967 Iteration 2 RMS(Cart)= 0.00389155 RMS(Int)= 0.00130357 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00130351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130351 Iteration 1 RMS(Cart)= 0.00015496 RMS(Int)= 0.00014472 Iteration 2 RMS(Cart)= 0.00007711 RMS(Int)= 0.00016178 Iteration 3 RMS(Cart)= 0.00003843 RMS(Int)= 0.00018075 Iteration 4 RMS(Cart)= 0.00001919 RMS(Int)= 0.00019202 Iteration 5 RMS(Cart)= 0.00000960 RMS(Int)= 0.00019801 Iteration 6 RMS(Cart)= 0.00000482 RMS(Int)= 0.00020108 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00020263 Iteration 8 RMS(Cart)= 0.00000123 RMS(Int)= 0.00020341 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 0.00007 0.00046 -0.00198 -0.00152 2.05045 R2 2.04355 -0.00028 0.00803 -0.00846 0.00075 2.04429 R3 2.54595 0.00876 0.00415 0.00889 0.01388 2.55983 R4 4.14543 0.01209 0.00000 0.00000 0.00000 4.14543 R5 4.10341 0.00653 0.11990 0.03502 0.15723 4.26064 R6 4.21981 0.00730 0.13383 0.03293 0.16933 4.38914 R7 5.03261 0.00181 0.22438 0.05145 0.27388 5.30649 R8 2.04088 0.00111 0.00502 -0.00205 0.00318 2.04406 R9 2.04769 0.00082 0.00038 0.00010 0.00047 2.04817 R10 4.15740 0.01112 0.00000 0.00000 0.00000 4.15740 R11 4.26658 0.00592 0.12164 0.02257 0.14517 4.41176 R12 4.42337 0.00667 0.12556 0.02203 0.14848 4.57186 R13 2.04865 0.00136 0.00675 -0.00391 0.00290 2.05156 R14 2.04878 -0.00083 -0.00250 -0.00113 -0.00362 2.04516 R15 2.54702 0.01029 0.00106 0.01563 0.01639 2.56340 R16 2.05813 0.00108 0.00026 0.00176 0.00202 2.06015 R17 2.72690 0.00192 -0.00712 0.00796 0.00000 2.72690 R18 2.05933 0.00070 0.00029 0.00033 0.00062 2.05996 R19 2.54288 0.01247 0.00150 0.01765 0.01857 2.56145 R20 2.04694 0.00117 0.00963 -0.00741 0.00311 2.05006 R21 2.05208 -0.00134 -0.00304 -0.00274 -0.00578 2.04630 A1 1.97871 -0.00069 -0.00133 0.00026 0.00122 1.97993 A2 2.09802 0.00221 0.00525 0.01015 0.01339 2.11141 A3 1.28686 -0.00021 -0.05089 -0.01261 -0.06259 1.22428 A4 2.17720 -0.00100 -0.00509 -0.01174 -0.01709 2.16011 A5 1.77874 0.00118 -0.01609 0.00425 -0.01159 1.76715 A6 1.28886 0.00286 -0.06139 -0.01363 -0.07434 1.21452 A7 2.15855 -0.00068 -0.00362 -0.00970 -0.01411 2.14444 A8 2.11027 0.00168 0.00568 0.00541 0.00935 2.11962 A9 1.68454 0.00124 -0.01754 0.00815 -0.00928 1.67525 A10 1.98245 -0.00053 -0.00166 0.00199 0.00288 1.98532 A11 1.94324 -0.00251 0.05975 0.00893 0.06808 2.01133 A12 1.29290 -0.00004 -0.04576 -0.00712 -0.05153 1.24137 A13 1.20564 0.00250 -0.05598 -0.00954 -0.06511 1.14052 A14 1.84703 -0.00280 0.05382 0.00931 0.06185 1.90887 A15 1.50708 0.00138 -0.03936 0.02079 -0.01824 1.48885 A16 1.55719 0.00103 -0.03516 0.00548 -0.02847 1.52872 A17 1.98487 -0.00032 0.00813 -0.00397 0.00421 1.98907 A18 2.14557 0.00034 -0.00909 0.00117 -0.00691 2.13866 A19 2.13076 0.00004 0.00679 -0.00527 -0.00020 2.13056 A20 1.27375 0.00280 -0.05514 -0.00953 -0.06364 1.21011 A21 2.10619 0.00039 0.00391 -0.00048 0.00429 2.11048 A22 2.12344 0.00098 -0.00447 -0.00079 -0.00721 2.11623 A23 2.04211 -0.00138 -0.00052 0.00052 0.00081 2.04292 A24 2.04323 -0.00152 -0.00029 0.00015 0.00073 2.04396 A25 2.12031 0.00103 -0.00740 0.00205 -0.00765 2.11265 A26 2.10779 0.00048 0.00628 -0.00269 0.00467 2.11246 A27 1.67401 0.00034 -0.03833 -0.00465 -0.04120 1.63280 A28 1.45151 0.00205 -0.03989 0.02301 -0.01644 1.43507 A29 2.15205 0.00032 -0.01217 0.00219 -0.00766 2.14439 A30 2.12555 0.00044 0.00994 -0.00341 0.00466 2.13021 A31 1.98540 -0.00056 0.00807 -0.00584 0.00125 1.98666 A32 1.33996 0.00307 -0.05629 -0.01457 -0.06969 1.27027 D1 1.54117 -0.00166 -0.03784 -0.01162 -0.04912 1.49205 D2 -1.85895 0.00095 -0.04220 -0.01568 -0.05722 -1.91616 D3 2.87318 0.00211 0.00115 -0.00597 -0.00404 2.86914 D4 0.01780 0.00011 -0.00038 0.00379 0.00354 0.02134 D5 -1.29677 -0.00051 0.06276 0.00750 0.07005 -1.22672 D6 0.00659 -0.00023 0.00678 0.00000 0.00676 0.01335 D7 -2.84879 -0.00223 0.00525 0.00976 0.01434 -2.83445 D8 2.11983 -0.00285 0.06838 0.01347 0.08085 2.20068 D9 -2.04920 0.00272 -0.06612 -0.01733 -0.08251 -2.13171 D10 1.37861 0.00072 -0.06765 -0.00758 -0.07493 1.30368 D11 0.06404 0.00010 -0.00451 -0.00387 -0.00842 0.05562 D12 -2.28506 0.00047 0.02819 0.00881 0.04109 -2.24397 D13 1.93340 -0.00157 0.02745 0.00017 0.02742 1.96082 D14 1.84731 -0.00012 0.00348 0.00835 0.00772 1.85504 D15 -2.31714 0.00040 0.00850 0.00638 0.01623 -2.30091 D16 1.90544 -0.00097 0.03213 0.01003 0.04218 1.94762 D17 -1.50364 0.00123 0.03470 0.00160 0.03636 -1.46728 D18 -0.08423 0.00005 0.00689 -0.00245 0.00340 -0.08082 D19 -2.09187 0.00130 -0.02282 0.00853 -0.01439 -2.10626 D20 0.17838 0.00005 -0.01020 0.00634 -0.00272 0.17567 D21 2.09106 -0.00012 -0.03098 0.00481 -0.03004 2.06103 D22 0.17045 0.00005 -0.01026 0.00609 -0.00321 0.16724 D23 2.15381 -0.00005 -0.00703 0.00831 -0.00083 2.15298 D24 -1.99626 -0.00017 -0.00063 0.00140 0.00337 -1.99289 D25 -0.07934 0.00004 0.00765 -0.00225 0.00436 -0.07499 D26 -1.70246 -0.00016 0.02560 -0.02886 -0.00468 -1.70714 D27 1.65900 -0.00050 -0.00101 0.01165 0.00906 1.66806 D28 -1.50658 -0.00145 0.04127 -0.00246 0.03866 -1.46792 D29 1.46814 -0.00165 0.03298 -0.00778 0.02418 1.49233 D30 2.88412 0.00116 0.00210 -0.01765 -0.01534 2.86878 D31 -0.42434 0.00096 -0.00619 -0.02298 -0.02982 -0.45416 D32 -0.01957 0.00083 -0.02660 0.02592 -0.00094 -0.02051 D33 2.95515 0.00063 -0.03489 0.02060 -0.01541 2.93974 D34 -2.98965 0.00016 0.00699 0.00504 0.01299 -2.97666 D35 -0.01171 0.00010 -0.00283 0.00138 -0.00125 -0.01295 D36 -0.00908 0.00012 -0.00063 -0.00019 -0.00060 -0.00968 D37 2.96886 0.00006 -0.01045 -0.00384 -0.01483 2.95403 D38 -1.46522 0.00247 -0.02965 0.00841 -0.01962 -1.48485 D39 0.41021 -0.00126 0.00936 0.02446 0.03447 0.44468 D40 -2.95938 -0.00018 0.03916 -0.01565 0.02511 -2.93427 D41 1.50672 0.00223 -0.04040 0.00491 -0.03484 1.47188 D42 -2.90104 -0.00150 -0.00139 0.02095 0.01926 -2.88178 D43 0.01256 -0.00042 0.02841 -0.01915 0.00989 0.02245 D44 -1.66100 0.00144 -0.00083 -0.00990 -0.00824 -1.66924 D45 1.69207 0.00033 -0.02908 0.02711 -0.00010 1.69197 Item Value Threshold Converged? Maximum Force 0.011918 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.137625 0.001800 NO RMS Displacement 0.038677 0.001200 NO Predicted change in Energy=-1.588533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.054254 2.428609 1.994763 2 1 0 -2.637858 3.374624 1.664599 3 1 0 -4.012597 2.528474 2.486582 4 6 0 -2.287136 1.314051 2.059858 5 1 0 -2.584350 0.427832 2.604187 6 1 0 -1.234111 1.336690 1.804236 7 6 0 -2.529945 0.164519 0.199852 8 1 0 -2.063935 1.037064 -0.247483 9 1 0 -1.843692 -0.649576 0.393681 10 6 0 -3.875490 -0.001448 0.244999 11 1 0 -4.312739 -0.976218 0.462128 12 6 0 -4.770341 1.130494 0.229694 13 1 0 -5.824139 0.933360 0.426986 14 6 0 -4.293066 2.398348 0.184623 15 1 0 -3.323409 2.647856 -0.232985 16 1 0 -4.927604 3.257861 0.361181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085053 0.000000 3 H 1.081794 1.811500 0.000000 4 C 1.354603 2.127251 2.152703 0.000000 5 H 2.143669 3.093424 2.542915 1.081672 0.000000 6 H 2.131082 2.478544 3.099343 1.083843 1.813584 7 C 2.936445 3.530142 3.607724 2.200000 2.419323 8 H 2.818652 3.074025 3.673786 2.334601 2.962097 9 H 3.674799 4.294196 4.379998 2.613162 2.568213 10 C 3.105041 3.865858 3.382898 2.747201 2.723434 11 H 3.940254 4.814664 4.058493 3.449802 3.089839 12 C 2.783078 3.412118 2.760809 3.090226 3.303106 13 H 3.516526 4.200457 3.173013 3.914280 3.935988 14 C 2.193668 2.425522 2.322631 2.952280 3.557659 15 H 2.254634 2.144527 2.808074 2.847811 3.677535 16 H 2.620246 2.637322 2.426226 3.692691 4.304763 6 7 8 9 10 6 H 0.000000 7 C 2.372176 0.000000 8 H 2.233368 1.085638 0.000000 9 H 2.511276 1.082250 1.817788 0.000000 10 C 3.346448 1.356493 2.145409 2.137844 0.000000 11 H 4.077836 2.132703 3.100641 2.491500 1.090187 12 C 3.876418 2.439953 2.749738 3.429404 1.443013 13 H 4.809142 3.390342 3.821623 4.283778 2.168921 14 C 3.620424 2.845842 2.647420 3.915735 2.436604 15 H 3.199155 2.642706 2.044783 3.668151 2.748104 16 H 4.406268 3.917085 3.674645 4.977915 3.426885 11 12 13 14 15 11 H 0.000000 12 C 2.168331 0.000000 13 H 2.435580 1.090081 0.000000 14 C 3.386014 1.355462 2.132866 0.000000 15 H 3.820454 2.147108 3.103016 1.084843 0.000000 16 H 4.279681 2.137220 2.492270 1.082855 1.816200 16 16 H 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 -1.508002 0.678077 -0.217049 2 1 0 -1.980554 1.180834 0.620369 3 1 0 -1.305501 1.333238 -1.053731 4 6 0 -1.488485 -0.673986 -0.297624 5 1 0 -1.254930 -1.204306 -1.210984 6 1 0 -1.959012 -1.292294 0.458032 7 6 0 0.408740 -1.416373 0.532676 8 1 0 0.017529 -1.000641 1.456110 9 1 0 0.252247 -2.482260 0.429432 10 6 0 1.258006 -0.731637 -0.273524 11 1 0 1.830344 -1.243155 -1.047660 12 6 0 1.273898 0.711182 -0.290961 13 1 0 1.864324 1.192077 -1.070970 14 6 0 0.428623 1.429055 0.488427 15 1 0 0.008106 1.043626 1.411191 16 1 0 0.290769 2.494971 0.356544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718059 3.7611188 2.3986283 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 143.7050665113 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000645 -0.007481 0.004536 Ang= 1.01 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(RPM6) = 0.109534182148 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.011016453 0.003199806 0.018004705 2 1 -0.000698755 -0.000019237 -0.000159762 3 1 0.000433359 -0.001939475 0.001635618 4 6 0.004095859 0.009820917 0.016858893 5 1 -0.001205828 0.000029063 -0.000175467 6 1 0.000107223 -0.000449391 -0.000035731 7 6 -0.001411828 -0.010175601 -0.014364905 8 1 0.000603205 -0.000627968 0.000076986 9 1 -0.000205743 -0.000273785 -0.002093807 10 6 -0.002305549 0.001144689 -0.000311604 11 1 -0.000236178 0.000298731 0.000022646 12 6 0.000923383 -0.003149483 0.000465318 13 1 0.000263965 -0.000256094 -0.000087355 14 6 -0.010532378 0.002085002 -0.015275807 15 1 -0.000599605 0.000609414 -0.002290184 16 1 -0.000247582 -0.000296589 -0.002269543 ------------------------------------------------------------------- Cartesian Forces: Max 0.018004705 RMS 0.005695602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010677887 RMS 0.002178359 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.75D-03 DEPred=-1.59D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 4.0363D+00 1.5160D+00 Trust test= 1.10D+00 RLast= 5.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00833 0.01545 0.02067 0.02484 0.02558 Eigenvalues --- 0.02774 0.03690 0.03925 0.04032 0.04617 Eigenvalues --- 0.04962 0.05316 0.06978 0.08328 0.08691 Eigenvalues --- 0.09534 0.09670 0.10320 0.10848 0.11744 Eigenvalues --- 0.12183 0.12244 0.14307 0.15695 0.16181 Eigenvalues --- 0.18536 0.29898 0.30505 0.31567 0.33908 Eigenvalues --- 0.34274 0.34396 0.35103 0.35784 0.35951 Eigenvalues --- 0.35994 0.36042 0.52988 0.54730 0.77071 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.44591409D-04 EMin= 8.33157101D-03 Quartic linear search produced a step of 0.18293. Iteration 1 RMS(Cart)= 0.01032475 RMS(Int)= 0.00015305 Iteration 2 RMS(Cart)= 0.00009444 RMS(Int)= 0.00012339 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012339 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001533 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001627 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05045 -0.00024 -0.00028 -0.00100 -0.00128 2.04918 R2 2.04429 -0.00032 0.00014 -0.00019 0.00001 2.04430 R3 2.55983 0.00098 0.00254 0.00214 0.00467 2.56450 R4 4.14543 0.01068 0.00000 0.00000 0.00000 4.14543 R5 4.26064 0.00481 0.02876 0.01281 0.04173 4.30237 R6 4.38914 0.00580 0.03098 0.00641 0.03766 4.42680 R7 5.30649 0.00044 0.05010 0.01743 0.06734 5.37383 R8 2.04406 0.00029 0.00058 0.00206 0.00262 2.04668 R9 2.04817 0.00010 0.00009 -0.00015 -0.00006 2.04810 R10 4.15740 0.00994 0.00000 0.00000 0.00000 4.15740 R11 4.41176 0.00393 0.02656 -0.00215 0.02445 4.43621 R12 4.57186 0.00484 0.02716 -0.00421 0.02304 4.59490 R13 2.05156 0.00067 0.00053 0.00000 0.00053 2.05209 R14 2.04516 -0.00030 -0.00066 -0.00068 -0.00134 2.04381 R15 2.56340 0.00166 0.00300 -0.00043 0.00257 2.56597 R16 2.06015 -0.00017 0.00037 -0.00104 -0.00067 2.05948 R17 2.72690 -0.00112 0.00000 -0.00825 -0.00824 2.71866 R18 2.05996 -0.00022 0.00011 -0.00112 -0.00101 2.05895 R19 2.56145 0.00230 0.00340 0.00032 0.00372 2.56517 R20 2.05006 0.00067 0.00057 -0.00152 -0.00087 2.04919 R21 2.04630 -0.00046 -0.00106 -0.00107 -0.00213 2.04417 A1 1.97993 -0.00005 0.00022 0.00318 0.00373 1.98367 A2 2.11141 0.00142 0.00245 0.00849 0.01079 2.12220 A3 1.22428 0.00064 -0.01145 -0.00204 -0.01333 1.21094 A4 2.16011 -0.00090 -0.00313 -0.01149 -0.01477 2.14534 A5 1.76715 0.00079 -0.00212 0.00229 0.00024 1.76740 A6 1.21452 0.00275 -0.01360 -0.00279 -0.01646 1.19806 A7 2.14444 -0.00068 -0.00258 -0.00859 -0.01131 2.13313 A8 2.11962 0.00130 0.00171 0.00630 0.00793 2.12754 A9 1.67525 0.00106 -0.00170 0.00675 0.00504 1.68029 A10 1.98532 -0.00020 0.00053 0.00214 0.00289 1.98822 A11 2.01133 -0.00272 0.01245 -0.00288 0.00960 2.02093 A12 1.24137 0.00068 -0.00943 -0.00019 -0.00948 1.23189 A13 1.14052 0.00274 -0.01191 0.00181 -0.01012 1.13040 A14 1.90887 -0.00317 0.01131 -0.00053 0.01073 1.91961 A15 1.48885 0.00155 -0.00334 0.01866 0.01534 1.50418 A16 1.52872 0.00147 -0.00521 0.00183 -0.00336 1.52536 A17 1.98907 -0.00009 0.00077 -0.00317 -0.00260 1.98647 A18 2.13866 -0.00003 -0.00126 0.00308 0.00181 2.14047 A19 2.13056 0.00013 -0.00004 -0.00486 -0.00499 2.12557 A20 1.21011 0.00313 -0.01164 0.00094 -0.01067 1.19943 A21 2.11048 -0.00033 0.00078 -0.00022 0.00061 2.11109 A22 2.11623 0.00133 -0.00132 0.00349 0.00205 2.11829 A23 2.04292 -0.00097 0.00015 -0.00294 -0.00275 2.04017 A24 2.04396 -0.00108 0.00013 -0.00311 -0.00294 2.04102 A25 2.11265 0.00156 -0.00140 0.00490 0.00338 2.11604 A26 2.11246 -0.00044 0.00085 -0.00104 -0.00013 2.11233 A27 1.63280 0.00086 -0.00754 -0.00747 -0.01489 1.61792 A28 1.43507 0.00207 -0.00301 0.02200 0.01900 1.45407 A29 2.14439 0.00001 -0.00140 0.00171 0.00047 2.14486 A30 2.13021 0.00009 0.00085 -0.00402 -0.00324 2.12697 A31 1.98666 -0.00002 0.00023 -0.00248 -0.00263 1.98403 A32 1.27027 0.00314 -0.01275 -0.00547 -0.01818 1.25209 D1 1.49205 -0.00054 -0.00899 -0.00491 -0.01377 1.47828 D2 -1.91616 0.00160 -0.01047 -0.00258 -0.01280 -1.92896 D3 2.86914 0.00183 -0.00074 0.00113 0.00053 2.86967 D4 0.02134 0.00007 0.00065 0.00142 0.00210 0.02343 D5 -1.22672 -0.00126 0.01281 -0.00189 0.01093 -1.21579 D6 0.01335 -0.00021 0.00124 -0.00029 0.00094 0.01429 D7 -2.83445 -0.00198 0.00262 0.00000 0.00250 -2.83194 D8 2.20068 -0.00330 0.01479 -0.00330 0.01134 2.21202 D9 -2.13171 0.00307 -0.01509 0.00029 -0.01469 -2.14639 D10 1.30368 0.00130 -0.01371 0.00058 -0.01312 1.29056 D11 0.05562 -0.00003 -0.00154 -0.00272 -0.00429 0.05133 D12 -2.24397 -0.00036 0.00752 0.00742 0.01541 -2.22856 D13 1.96082 -0.00164 0.00502 -0.00086 0.00426 1.96508 D14 1.85504 -0.00008 0.00141 0.00956 0.01067 1.86571 D15 -2.30091 -0.00012 0.00297 0.00616 0.00885 -2.29206 D16 1.94762 -0.00160 0.00772 -0.00219 0.00538 1.95300 D17 -1.46728 0.00028 0.00665 -0.00165 0.00494 -1.46233 D18 -0.08082 0.00002 0.00062 -0.00205 -0.00149 -0.08231 D19 -2.10626 0.00167 -0.00263 0.01177 0.00908 -2.09718 D20 0.17567 0.00010 -0.00050 0.00442 0.00401 0.17968 D21 2.06103 0.00070 -0.00549 0.00735 0.00157 2.06259 D22 0.16724 0.00009 -0.00059 0.00439 0.00388 0.17112 D23 2.15298 0.00033 -0.00015 0.00749 0.00742 2.16040 D24 -1.99289 0.00012 0.00062 0.00045 0.00127 -1.99162 D25 -0.07499 0.00001 0.00080 -0.00210 -0.00135 -0.07634 D26 -1.70714 -0.00027 -0.00086 -0.02227 -0.02319 -1.73033 D27 1.66806 -0.00038 0.00166 0.00130 0.00286 1.67092 D28 -1.46792 -0.00177 0.00707 -0.00657 0.00050 -1.46742 D29 1.49233 -0.00170 0.00442 -0.00472 -0.00036 1.49196 D30 2.86878 0.00107 -0.00281 -0.00780 -0.01056 2.85822 D31 -0.45416 0.00114 -0.00546 -0.00595 -0.01142 -0.46558 D32 -0.02051 0.00099 -0.00017 0.01731 0.01711 -0.00339 D33 2.93974 0.00106 -0.00282 0.01916 0.01625 2.95599 D34 -2.97666 -0.00006 0.00238 -0.00174 0.00072 -2.97595 D35 -0.01295 0.00011 -0.00023 0.00280 0.00261 -0.01035 D36 -0.00968 0.00006 -0.00011 0.00028 0.00019 -0.00949 D37 2.95403 0.00023 -0.00271 0.00482 0.00209 2.95612 D38 -1.48485 0.00207 -0.00359 0.00272 -0.00075 -1.48560 D39 0.44468 -0.00132 0.00631 0.00724 0.01359 0.45827 D40 -2.93427 -0.00091 0.00459 -0.01864 -0.01394 -2.94821 D41 1.47188 0.00220 -0.00637 0.00727 0.00095 1.47283 D42 -2.88178 -0.00120 0.00352 0.01178 0.01530 -2.86649 D43 0.02245 -0.00078 0.00181 -0.01409 -0.01224 0.01021 D44 -1.66924 0.00091 -0.00151 -0.00106 -0.00242 -1.67167 D45 1.69197 0.00051 -0.00002 0.02313 0.02319 1.71516 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.042234 0.001800 NO RMS Displacement 0.010356 0.001200 NO Predicted change in Energy=-2.221277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059023 2.426611 1.999427 2 1 0 -2.660208 3.377022 1.662467 3 1 0 -4.011083 2.510547 2.506203 4 6 0 -2.285628 1.313264 2.062456 5 1 0 -2.585098 0.432798 2.617533 6 1 0 -1.234213 1.330689 1.800033 7 6 0 -2.526123 0.164683 0.201563 8 1 0 -2.055189 1.029367 -0.256434 9 1 0 -1.847468 -0.657898 0.381874 10 6 0 -3.873579 0.003714 0.248603 11 1 0 -4.314705 -0.968333 0.468297 12 6 0 -4.763787 1.133759 0.232956 13 1 0 -5.816399 0.935789 0.432776 14 6 0 -4.288040 2.404089 0.182510 15 1 0 -3.326019 2.655884 -0.249926 16 1 0 -4.928105 3.260557 0.346562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084378 0.000000 3 H 1.081798 1.813156 0.000000 4 C 1.357076 2.135275 2.146531 0.000000 5 H 2.140549 3.096166 2.522473 1.083057 0.000000 6 H 2.137927 2.497971 3.098669 1.083809 1.816426 7 C 2.938131 3.531478 3.608262 2.199999 2.431517 8 H 2.837055 3.091878 3.694804 2.347540 2.982680 9 H 3.687620 4.310573 4.385550 2.627131 2.594588 10 C 3.098277 3.853633 3.376371 2.743460 2.730591 11 H 3.930234 4.800574 4.043248 3.444441 3.094175 12 C 2.774546 3.391279 2.762202 3.085540 3.305183 13 H 3.504293 4.175321 3.168300 3.907005 3.932870 14 C 2.193667 2.405558 2.342560 2.955291 3.565856 15 H 2.276717 2.149556 2.843709 2.869172 3.703159 16 H 2.630759 2.624600 2.463228 3.703907 4.317778 6 7 8 9 10 6 H 0.000000 7 C 2.362987 0.000000 8 H 2.234693 1.085918 0.000000 9 H 2.518281 1.081538 1.815888 0.000000 10 C 3.336773 1.357851 2.147922 2.135560 0.000000 11 H 4.067979 2.133986 3.101847 2.488192 1.089831 12 C 3.866833 2.438695 2.754433 3.425949 1.438651 13 H 4.798100 3.387326 3.824979 4.277247 2.162692 14 C 3.618622 2.849501 2.658600 3.920702 2.436791 15 H 3.214673 2.655138 2.064123 3.683264 2.753608 16 H 4.413819 3.921094 3.687202 4.984563 3.424712 11 12 13 14 15 11 H 0.000000 12 C 2.162371 0.000000 13 H 2.425288 1.089547 0.000000 14 C 3.384614 1.357431 2.134109 0.000000 15 H 3.824695 2.148771 3.102709 1.084383 0.000000 16 H 4.274879 2.136160 2.490190 1.081727 1.813314 16 16 H 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 -1.504180 0.682814 -0.217418 2 1 0 -1.958553 1.201731 0.619329 3 1 0 -1.310300 1.320050 -1.069843 4 6 0 -1.491342 -0.672178 -0.291482 5 1 0 -1.271889 -1.198093 -1.212495 6 1 0 -1.951923 -1.291717 0.469228 7 6 0 0.406773 -1.419158 0.532640 8 1 0 0.028760 -1.010721 1.465113 9 1 0 0.264472 -2.486744 0.433974 10 6 0 1.251432 -0.732163 -0.278747 11 1 0 1.818128 -1.241327 -1.058068 12 6 0 1.269164 0.706279 -0.295628 13 1 0 1.855042 1.183576 -1.080515 14 6 0 0.432735 1.429925 0.491355 15 1 0 0.028948 1.053003 1.424507 16 1 0 0.309819 2.497127 0.364449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576782 3.7680786 2.4024119 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 143.6771969913 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000243 -0.001835 0.001198 Ang= 0.25 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(RPM6) = 0.109229502219 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.011459424 0.001121575 0.016978648 2 1 -0.000098096 -0.000372662 0.000238266 3 1 0.000048004 -0.001241624 0.001083910 4 6 0.002880813 0.010798805 0.015840322 5 1 -0.000570695 0.000162320 -0.000772948 6 1 -0.000322871 -0.000032837 0.000157017 7 6 -0.002367853 -0.010224328 -0.015139592 8 1 0.000250404 -0.000452661 0.000875281 9 1 0.000288665 -0.000217709 -0.001134326 10 6 -0.000161178 -0.000038779 -0.000164022 11 1 0.000022609 -0.000225793 0.000087417 12 6 0.000161223 -0.000153932 0.000294384 13 1 -0.000272145 0.000104124 0.000108052 14 6 -0.010851798 0.000253778 -0.015748763 15 1 -0.000150072 0.000327895 -0.001348899 16 1 -0.000316434 0.000191828 -0.001354746 ------------------------------------------------------------------- Cartesian Forces: Max 0.016978648 RMS 0.005613605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010480763 RMS 0.002045159 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.05D-04 DEPred=-2.22D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.0363D+00 3.8058D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00878 0.01534 0.02068 0.02480 0.02561 Eigenvalues --- 0.02715 0.03152 0.03674 0.03945 0.04019 Eigenvalues --- 0.04960 0.05147 0.06606 0.08055 0.08608 Eigenvalues --- 0.09351 0.09588 0.10152 0.10512 0.11557 Eigenvalues --- 0.12185 0.12335 0.14268 0.15699 0.16355 Eigenvalues --- 0.18482 0.29874 0.30399 0.31525 0.33998 Eigenvalues --- 0.34275 0.34527 0.35509 0.35777 0.35951 Eigenvalues --- 0.35971 0.37499 0.53017 0.54804 0.78069 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.65719632D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66880 -0.66880 Iteration 1 RMS(Cart)= 0.00961642 RMS(Int)= 0.00011889 Iteration 2 RMS(Cart)= 0.00008263 RMS(Int)= 0.00007784 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007784 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000923 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04918 -0.00044 -0.00085 -0.00165 -0.00250 2.04667 R2 2.04430 0.00003 0.00000 0.00070 0.00071 2.04501 R3 2.56450 -0.00128 0.00313 -0.00160 0.00148 2.56598 R4 4.14543 0.01048 0.00000 0.00000 0.00000 4.14543 R5 4.30237 0.00440 0.02791 -0.00311 0.02483 4.32720 R6 4.42680 0.00529 0.02519 -0.00799 0.01737 4.44416 R7 5.37383 0.00007 0.04504 -0.00672 0.03826 5.41209 R8 2.04668 -0.00018 0.00175 0.00016 0.00188 2.04856 R9 2.04810 -0.00035 -0.00004 -0.00161 -0.00165 2.04645 R10 4.15740 0.00960 0.00000 0.00000 0.00000 4.15740 R11 4.43621 0.00353 0.01635 -0.01754 -0.00116 4.43505 R12 4.59490 0.00425 0.01541 -0.01882 -0.00336 4.59154 R13 2.05209 0.00040 0.00035 -0.00050 -0.00013 2.05195 R14 2.04381 0.00016 -0.00090 0.00106 0.00016 2.04398 R15 2.56597 0.00094 0.00172 0.00037 0.00211 2.56808 R16 2.05948 0.00021 -0.00045 0.00143 0.00098 2.06047 R17 2.71866 0.00147 -0.00551 0.00478 -0.00068 2.71797 R18 2.05895 0.00026 -0.00068 0.00175 0.00108 2.06002 R19 2.56517 0.00086 0.00249 0.00022 0.00273 2.56790 R20 2.04919 0.00086 -0.00058 0.00004 -0.00051 2.04868 R21 2.04417 0.00013 -0.00143 0.00114 -0.00028 2.04389 A1 1.98367 -0.00005 0.00250 0.00354 0.00619 1.98986 A2 2.12220 0.00047 0.00722 0.00058 0.00777 2.12997 A3 1.21094 0.00080 -0.00892 0.00561 -0.00325 1.20770 A4 2.14534 -0.00002 -0.00988 -0.00417 -0.01414 2.13120 A5 1.76740 0.00062 0.00016 -0.00023 -0.00001 1.76739 A6 1.19806 0.00284 -0.01101 0.00346 -0.00762 1.19044 A7 2.13313 -0.00001 -0.00756 -0.00273 -0.01029 2.12285 A8 2.12754 0.00059 0.00530 0.00121 0.00651 2.13405 A9 1.68029 0.00088 0.00337 0.00543 0.00875 1.68904 A10 1.98822 -0.00021 0.00193 0.00162 0.00357 1.99179 A11 2.02093 -0.00278 0.00642 -0.00896 -0.00251 2.01842 A12 1.23189 0.00075 -0.00634 0.00411 -0.00220 1.22969 A13 1.13040 0.00283 -0.00677 0.00824 0.00145 1.13185 A14 1.91961 -0.00323 0.00718 -0.00729 -0.00011 1.91949 A15 1.50418 0.00114 0.01026 0.01069 0.02098 1.52516 A16 1.52536 0.00147 -0.00224 -0.00026 -0.00253 1.52283 A17 1.98647 -0.00011 -0.00174 -0.00423 -0.00616 1.98031 A18 2.14047 -0.00010 0.00121 0.00213 0.00328 2.14376 A19 2.12557 0.00037 -0.00334 0.00139 -0.00206 2.12350 A20 1.19943 0.00315 -0.00714 0.00766 0.00051 1.19995 A21 2.11109 -0.00053 0.00040 -0.00221 -0.00183 2.10926 A22 2.11829 0.00081 0.00137 0.00118 0.00259 2.12088 A23 2.04017 -0.00026 -0.00184 0.00141 -0.00045 2.03972 A24 2.04102 -0.00025 -0.00197 0.00137 -0.00062 2.04040 A25 2.11604 0.00084 0.00226 0.00186 0.00415 2.12018 A26 2.11233 -0.00056 -0.00009 -0.00273 -0.00282 2.10951 A27 1.61792 0.00104 -0.00996 -0.00697 -0.01690 1.60102 A28 1.45407 0.00152 0.01271 0.01421 0.02694 1.48101 A29 2.14486 0.00000 0.00031 0.00179 0.00204 2.14690 A30 2.12697 0.00020 -0.00217 -0.00060 -0.00279 2.12418 A31 1.98403 0.00000 -0.00176 -0.00289 -0.00502 1.97900 A32 1.25209 0.00319 -0.01216 0.00136 -0.01081 1.24128 D1 1.47828 -0.00030 -0.00921 0.00229 -0.00685 1.47143 D2 -1.92896 0.00142 -0.00856 0.00230 -0.00609 -1.93506 D3 2.86967 0.00156 0.00036 -0.00035 0.00008 2.86975 D4 0.02343 0.00001 0.00140 -0.00105 0.00038 0.02381 D5 -1.21579 -0.00136 0.00731 -0.00916 -0.00186 -1.21765 D6 0.01429 -0.00021 0.00063 -0.00072 -0.00013 0.01417 D7 -2.83194 -0.00176 0.00167 -0.00141 0.00017 -2.83177 D8 2.21202 -0.00313 0.00758 -0.00952 -0.00207 2.20994 D9 -2.14639 0.00286 -0.00982 0.00611 -0.00364 -2.15004 D10 1.29056 0.00131 -0.00878 0.00541 -0.00335 1.28721 D11 0.05133 -0.00006 -0.00287 -0.00269 -0.00559 0.04574 D12 -2.22856 -0.00063 0.01031 0.00304 0.01353 -2.21503 D13 1.96508 -0.00095 0.00285 0.00227 0.00526 1.97035 D14 1.86571 -0.00017 0.00714 0.00773 0.01484 1.88054 D15 -2.29206 -0.00011 0.00592 0.00764 0.01319 -2.27888 D16 1.95300 -0.00134 0.00360 -0.00390 -0.00040 1.95260 D17 -1.46233 0.00021 0.00331 -0.00325 0.00003 -1.46230 D18 -0.08231 0.00001 -0.00099 -0.00101 -0.00200 -0.08431 D19 -2.09718 0.00105 0.00607 0.00610 0.01217 -2.08500 D20 0.17968 0.00013 0.00268 0.00169 0.00436 0.18404 D21 2.06259 0.00079 0.00105 0.00706 0.00808 2.07067 D22 0.17112 0.00012 0.00259 0.00177 0.00436 0.17548 D23 2.16040 0.00013 0.00497 0.00054 0.00559 2.16599 D24 -1.99162 0.00023 0.00085 0.00095 0.00186 -1.98976 D25 -0.07634 0.00001 -0.00090 -0.00116 -0.00206 -0.07840 D26 -1.73033 0.00025 -0.01551 -0.00846 -0.02394 -1.75427 D27 1.67092 -0.00046 0.00191 -0.00567 -0.00380 1.66712 D28 -1.46742 -0.00166 0.00033 -0.00524 -0.00489 -1.47231 D29 1.49196 -0.00156 -0.00024 -0.00258 -0.00284 1.48912 D30 2.85822 0.00127 -0.00706 0.00327 -0.00374 2.85448 D31 -0.46558 0.00136 -0.00764 0.00594 -0.00168 -0.46726 D32 -0.00339 0.00057 0.01145 0.00707 0.01851 0.01511 D33 2.95599 0.00066 0.01087 0.00974 0.02056 2.97655 D34 -2.97595 -0.00001 0.00048 -0.00067 -0.00015 -2.97609 D35 -0.01035 0.00006 0.00174 0.00226 0.00405 -0.00630 D36 -0.00949 0.00005 0.00013 0.00152 0.00168 -0.00781 D37 2.95612 0.00011 0.00139 0.00445 0.00587 2.96199 D38 -1.48560 0.00181 -0.00050 -0.00025 -0.00068 -1.48628 D39 0.45827 -0.00152 0.00909 -0.00416 0.00493 0.46320 D40 -2.94821 -0.00062 -0.00933 -0.01268 -0.02198 -2.97020 D41 1.47283 0.00192 0.00064 0.00323 0.00394 1.47677 D42 -2.86649 -0.00142 0.01023 -0.00067 0.00955 -2.85694 D43 0.01021 -0.00051 -0.00819 -0.00919 -0.01736 -0.00715 D44 -1.67167 0.00085 -0.00162 0.00430 0.00267 -1.66900 D45 1.71516 -0.00001 0.01551 0.01194 0.02736 1.74252 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.041189 0.001800 NO RMS Displacement 0.009626 0.001200 NO Predicted change in Energy=-1.177174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061753 2.425698 2.002110 2 1 0 -2.676986 3.381492 1.668320 3 1 0 -4.012011 2.488751 2.516047 4 6 0 -2.281439 1.316021 2.061312 5 1 0 -2.584717 0.436807 2.618245 6 1 0 -1.230845 1.333261 1.799204 7 6 0 -2.523193 0.160174 0.205088 8 1 0 -2.045138 1.019830 -0.254825 9 1 0 -1.850491 -0.671149 0.367221 10 6 0 -3.872516 0.006101 0.253955 11 1 0 -4.316816 -0.965113 0.473520 12 6 0 -4.759592 1.138150 0.238463 13 1 0 -5.812888 0.942306 0.439878 14 6 0 -4.285507 2.410370 0.181570 15 1 0 -3.328443 2.664804 -0.259557 16 1 0 -4.932333 3.265043 0.326351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083053 0.000000 3 H 1.082171 1.816017 0.000000 4 C 1.357858 2.139408 2.139382 0.000000 5 H 2.136089 3.095487 2.501617 1.084053 0.000000 6 H 2.141685 2.510718 3.095788 1.082933 1.818634 7 C 2.941418 3.541411 3.602691 2.199999 2.429740 8 H 2.846705 3.110493 3.701898 2.346925 2.980871 9 H 3.705467 4.335879 4.390283 2.646603 2.614147 10 C 3.093192 3.850063 3.361557 2.741160 2.726500 11 H 3.925477 4.796828 4.024176 3.444912 3.092796 12 C 2.766024 3.378509 2.751434 3.081502 3.299292 13 H 3.494247 4.158435 3.153590 3.903824 3.927072 14 C 2.193667 2.396005 2.351749 2.957586 3.567215 15 H 2.289855 2.157487 2.863955 2.881295 3.714680 16 H 2.647969 2.626981 2.498878 3.719679 4.331628 6 7 8 9 10 6 H 0.000000 7 C 2.363790 0.000000 8 H 2.231669 1.085848 0.000000 9 H 2.540117 1.081625 1.812247 0.000000 10 C 3.335802 1.358970 2.150771 2.135435 0.000000 11 H 4.069788 2.134341 3.103386 2.486056 1.090352 12 C 3.863423 2.441113 2.761448 3.428266 1.438290 13 H 4.795386 3.389535 3.832044 4.278914 2.162426 14 C 3.620478 2.858266 2.672694 3.931861 2.440555 15 H 3.226673 2.671609 2.086345 3.702131 2.761958 16 H 4.427425 3.931777 3.703329 4.999303 3.427704 11 12 13 14 15 11 H 0.000000 12 C 2.162179 0.000000 13 H 2.424378 1.090117 0.000000 14 C 3.388230 1.358874 2.134204 0.000000 15 H 3.832829 2.151019 3.103011 1.084113 0.000000 16 H 4.277235 2.135706 2.486639 1.081578 1.809983 16 16 H 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 -1.501375 0.684292 -0.220092 2 1 0 -1.950792 1.216848 0.609011 3 1 0 -1.304208 1.302957 -1.085814 4 6 0 -1.492649 -0.671978 -0.285141 5 1 0 -1.274000 -1.195447 -1.208908 6 1 0 -1.952399 -1.290332 0.475788 7 6 0 0.406947 -1.424458 0.530520 8 1 0 0.029497 -1.023382 1.466327 9 1 0 0.283496 -2.495189 0.439922 10 6 0 1.247852 -0.731956 -0.281957 11 1 0 1.815027 -1.239450 -1.062745 12 6 0 1.263476 0.706164 -0.297635 13 1 0 1.847160 1.184619 -1.084241 14 6 0 0.432647 1.433464 0.494384 15 1 0 0.037097 1.062686 1.433194 16 1 0 0.327731 2.503522 0.376993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383439 3.7763379 2.4021050 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 143.6279989417 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000681 0.000210 Ang= 0.08 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(RPM6) = 0.109087522684 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.011140550 0.000044447 0.016764731 2 1 0.000227545 -0.000219846 0.000287851 3 1 -0.000183332 -0.000341843 0.000710331 4 6 0.002208061 0.010668692 0.015771931 5 1 0.000117605 0.000109643 -0.000961744 6 1 -0.000287162 0.000136252 0.000047504 7 6 -0.003610113 -0.010251632 -0.016265001 8 1 -0.000135732 -0.000193633 0.001147851 9 1 0.000285235 0.000018671 -0.000099090 10 6 0.000788088 0.000318019 0.000024889 11 1 0.000124332 -0.000009739 0.000032016 12 6 0.000533922 0.000867462 0.000156126 13 1 -0.000026003 0.000116115 0.000154798 14 6 -0.011275406 -0.001501011 -0.016849157 15 1 0.000197998 -0.000030310 -0.000652362 16 1 -0.000105589 0.000268713 -0.000270672 ------------------------------------------------------------------- Cartesian Forces: Max 0.016849157 RMS 0.005727129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010313617 RMS 0.001992211 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.42D-04 DEPred=-1.18D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 4.0363D+00 2.8330D-01 Trust test= 1.21D+00 RLast= 9.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00888 0.01487 0.02056 0.02244 0.02505 Eigenvalues --- 0.02565 0.02979 0.03689 0.03935 0.04016 Eigenvalues --- 0.04972 0.05133 0.06356 0.08005 0.08580 Eigenvalues --- 0.09341 0.09597 0.10220 0.11496 0.11753 Eigenvalues --- 0.12173 0.12577 0.14251 0.15712 0.16382 Eigenvalues --- 0.18477 0.29871 0.30382 0.31495 0.34062 Eigenvalues --- 0.34274 0.34544 0.35451 0.35784 0.35950 Eigenvalues --- 0.35971 0.37532 0.53065 0.54932 0.81488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.62196186D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31991 -0.37051 0.05060 Iteration 1 RMS(Cart)= 0.00550473 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00002598 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04667 -0.00020 -0.00074 -0.00044 -0.00117 2.04550 R2 2.04501 0.00001 0.00023 0.00022 0.00046 2.04547 R3 2.56598 -0.00199 0.00024 -0.00017 0.00007 2.56605 R4 4.14543 0.01031 0.00000 0.00000 0.00000 4.14543 R5 4.32720 0.00415 0.00583 0.00422 0.01007 4.33727 R6 4.44416 0.00518 0.00365 0.00353 0.00721 4.45137 R7 5.41209 -0.00013 0.00883 0.00816 0.01697 5.42906 R8 2.04856 -0.00058 0.00047 -0.00042 0.00004 2.04861 R9 2.04645 -0.00029 -0.00053 -0.00059 -0.00111 2.04534 R10 4.15740 0.00934 0.00000 0.00000 0.00000 4.15740 R11 4.43505 0.00348 -0.00161 -0.00673 -0.00833 4.42671 R12 4.59154 0.00416 -0.00224 -0.00697 -0.00921 4.58234 R13 2.05195 0.00022 -0.00007 -0.00060 -0.00067 2.05128 R14 2.04398 0.00015 0.00012 0.00020 0.00032 2.04430 R15 2.56808 -0.00031 0.00055 -0.00172 -0.00117 2.56691 R16 2.06047 -0.00004 0.00035 -0.00023 0.00012 2.06059 R17 2.71797 0.00104 0.00020 -0.00225 -0.00205 2.71592 R18 2.06002 0.00003 0.00040 -0.00006 0.00033 2.06035 R19 2.56790 -0.00063 0.00068 -0.00170 -0.00101 2.56689 R20 2.04868 0.00085 -0.00012 0.00010 -0.00001 2.04867 R21 2.04389 0.00024 0.00002 0.00044 0.00045 2.04434 A1 1.98986 -0.00030 0.00179 0.00144 0.00325 1.99310 A2 2.12997 -0.00004 0.00194 -0.00059 0.00134 2.13131 A3 1.20770 0.00092 -0.00036 0.00227 0.00191 1.20961 A4 2.13120 0.00076 -0.00378 -0.00061 -0.00440 2.12680 A5 1.76739 0.00013 -0.00002 -0.00479 -0.00481 1.76258 A6 1.19044 0.00280 -0.00160 -0.00155 -0.00317 1.18728 A7 2.12285 0.00056 -0.00272 0.00001 -0.00271 2.12014 A8 2.13405 0.00013 0.00168 -0.00014 0.00154 2.13560 A9 1.68904 0.00036 0.00254 0.00060 0.00313 1.69217 A10 1.99179 -0.00030 0.00100 0.00068 0.00167 1.99346 A11 2.01842 -0.00264 -0.00129 -0.00334 -0.00463 2.01379 A12 1.22969 0.00085 -0.00022 0.00092 0.00070 1.23039 A13 1.13185 0.00275 0.00098 0.00305 0.00402 1.13587 A14 1.91949 -0.00319 -0.00058 -0.00292 -0.00349 1.91600 A15 1.52516 0.00046 0.00594 0.00119 0.00712 1.53228 A16 1.52283 0.00171 -0.00064 -0.00027 -0.00090 1.52193 A17 1.98031 0.00012 -0.00184 -0.00175 -0.00359 1.97671 A18 2.14376 -0.00026 0.00096 0.00095 0.00190 2.14566 A19 2.12350 0.00042 -0.00041 0.00146 0.00104 2.12454 A20 1.19995 0.00305 0.00070 0.00297 0.00366 1.20361 A21 2.10926 -0.00043 -0.00061 0.00072 0.00011 2.10937 A22 2.12088 0.00060 0.00072 -0.00143 -0.00071 2.12016 A23 2.03972 -0.00014 0.00000 0.00101 0.00101 2.04074 A24 2.04040 -0.00006 -0.00005 0.00081 0.00076 2.04116 A25 2.12018 0.00042 0.00115 -0.00137 -0.00023 2.11996 A26 2.10951 -0.00034 -0.00090 0.00068 -0.00021 2.10929 A27 1.60102 0.00148 -0.00465 -0.00607 -0.01073 1.59029 A28 1.48101 0.00073 0.00766 0.00359 0.01128 1.49229 A29 2.14690 -0.00011 0.00063 0.00063 0.00124 2.14814 A30 2.12418 0.00033 -0.00073 0.00063 -0.00009 2.12409 A31 1.97900 0.00011 -0.00147 -0.00121 -0.00274 1.97626 A32 1.24128 0.00322 -0.00254 -0.00185 -0.00440 1.23689 D1 1.47143 -0.00007 -0.00150 0.00014 -0.00135 1.47008 D2 -1.93506 0.00161 -0.00130 0.00100 -0.00028 -1.93533 D3 2.86975 0.00158 0.00000 0.00060 0.00061 2.87036 D4 0.02381 -0.00004 0.00002 -0.00179 -0.00177 0.02204 D5 -1.21765 -0.00125 -0.00115 -0.00327 -0.00442 -1.22208 D6 0.01417 -0.00020 -0.00009 -0.00063 -0.00073 0.01344 D7 -2.83177 -0.00183 -0.00007 -0.00303 -0.00311 -2.83488 D8 2.20994 -0.00304 -0.00124 -0.00451 -0.00576 2.20418 D9 -2.15004 0.00274 -0.00042 0.00043 0.00002 -2.15002 D10 1.28721 0.00112 -0.00041 -0.00197 -0.00236 1.28484 D11 0.04574 -0.00010 -0.00157 -0.00345 -0.00502 0.04072 D12 -2.21503 -0.00073 0.00355 0.00667 0.01024 -2.20479 D13 1.97035 -0.00065 0.00147 0.00574 0.00723 1.97758 D14 1.88054 -0.00041 0.00421 0.00689 0.01112 1.89166 D15 -2.27888 -0.00022 0.00377 0.00798 0.01167 -2.26720 D16 1.95260 -0.00147 -0.00040 -0.00292 -0.00331 1.94930 D17 -1.46230 0.00008 -0.00024 -0.00082 -0.00105 -1.46335 D18 -0.08431 -0.00001 -0.00056 -0.00069 -0.00125 -0.08556 D19 -2.08500 0.00071 0.00343 0.00275 0.00621 -2.07880 D20 0.18404 0.00019 0.00119 0.00134 0.00253 0.18658 D21 2.07067 0.00076 0.00251 0.00318 0.00569 2.07636 D22 0.17548 0.00016 0.00120 0.00132 0.00252 0.17800 D23 2.16599 0.00011 0.00141 -0.00044 0.00096 2.16695 D24 -1.98976 0.00035 0.00053 0.00095 0.00148 -1.98828 D25 -0.07840 0.00000 -0.00059 -0.00071 -0.00131 -0.07971 D26 -1.75427 0.00093 -0.00648 0.00001 -0.00647 -1.76074 D27 1.66712 -0.00022 -0.00136 -0.00269 -0.00407 1.66305 D28 -1.47231 -0.00136 -0.00159 0.00049 -0.00109 -1.47341 D29 1.48912 -0.00115 -0.00089 0.00265 0.00176 1.49088 D30 2.85448 0.00139 -0.00066 0.00400 0.00335 2.85783 D31 -0.46726 0.00160 0.00004 0.00616 0.00620 -0.46106 D32 0.01511 0.00020 0.00505 0.00158 0.00664 0.02176 D33 2.97655 0.00041 0.00576 0.00374 0.00950 2.98605 D34 -2.97609 -0.00012 -0.00008 0.00011 0.00004 -2.97605 D35 -0.00630 0.00000 0.00116 0.00095 0.00213 -0.00416 D36 -0.00781 0.00005 0.00053 0.00217 0.00271 -0.00510 D37 2.96199 0.00017 0.00177 0.00301 0.00480 2.96679 D38 -1.48628 0.00138 -0.00018 -0.00388 -0.00403 -1.49030 D39 0.46320 -0.00179 0.00089 -0.00435 -0.00346 0.45975 D40 -2.97020 -0.00038 -0.00633 -0.00434 -0.01066 -2.98085 D41 1.47677 0.00154 0.00121 -0.00300 -0.00176 1.47501 D42 -2.85694 -0.00163 0.00228 -0.00347 -0.00120 -2.85813 D43 -0.00715 -0.00022 -0.00494 -0.00346 -0.00839 -0.01554 D44 -1.66900 0.00057 0.00098 0.00164 0.00262 -1.66637 D45 1.74252 -0.00078 0.00758 0.00138 0.00893 1.75145 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.023703 0.001800 NO RMS Displacement 0.005512 0.001200 NO Predicted change in Energy=-2.888861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064881 2.424124 2.004308 2 1 0 -2.685786 3.382855 1.674492 3 1 0 -4.015867 2.476208 2.518639 4 6 0 -2.279554 1.317769 2.060116 5 1 0 -2.581929 0.436365 2.614119 6 1 0 -1.229721 1.338701 1.797660 7 6 0 -2.524689 0.159609 0.205776 8 1 0 -2.045179 1.019428 -0.251472 9 1 0 -1.851670 -0.673289 0.359423 10 6 0 -3.873449 0.007182 0.258046 11 1 0 -4.318465 -0.963669 0.478078 12 6 0 -4.757851 1.139938 0.242164 13 1 0 -5.811366 0.947210 0.446373 14 6 0 -4.281581 2.410474 0.179032 15 1 0 -3.324566 2.662330 -0.263663 16 1 0 -4.928114 3.267306 0.313812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082431 0.000000 3 H 1.082415 1.817611 0.000000 4 C 1.357893 2.139699 2.137056 0.000000 5 H 2.134548 3.094428 2.495246 1.084077 0.000000 6 H 2.142116 2.512740 3.094566 1.082345 1.819143 7 C 2.941862 3.545757 3.597162 2.200000 2.424868 8 H 2.846314 3.115365 3.698558 2.342515 2.973159 9 H 3.710996 4.344819 4.389224 2.653253 2.616919 10 C 3.089469 3.848640 3.350619 2.739634 2.720900 11 H 3.921478 4.794718 4.011011 3.444555 3.088417 12 C 2.760513 3.372787 2.741987 3.078722 3.294817 13 H 3.485917 4.148481 3.139417 3.900663 3.922926 14 C 2.193668 2.393426 2.355565 2.956450 3.565890 15 H 2.295184 2.164172 2.872932 2.880944 3.713227 16 H 2.653370 2.625421 2.513820 3.723593 4.337075 6 7 8 9 10 6 H 0.000000 7 C 2.366706 0.000000 8 H 2.228419 1.085493 0.000000 9 H 2.550187 1.081795 1.809953 0.000000 10 C 3.336563 1.358352 2.151005 2.135628 0.000000 11 H 4.072167 2.133901 3.103667 2.486659 1.090415 12 C 3.860930 2.439135 2.759853 3.427452 1.437204 13 H 4.792777 3.388281 3.830974 4.279341 2.162092 14 C 3.616975 2.855482 2.668677 3.930217 2.438981 15 H 3.223262 2.669042 2.082331 3.699190 2.761025 16 H 4.427125 3.930128 3.699164 4.999487 3.426928 11 12 13 14 15 11 H 0.000000 12 C 2.161916 0.000000 13 H 2.425122 1.090293 0.000000 14 C 3.387571 1.358337 2.133742 0.000000 15 H 3.832216 2.151242 3.103217 1.084107 0.000000 16 H 4.277828 2.135373 2.486071 1.081818 1.808546 16 16 H 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 -1.500116 0.683472 -0.223547 2 1 0 -1.950329 1.221771 0.600589 3 1 0 -1.298490 1.293588 -1.094597 4 6 0 -1.492561 -0.673165 -0.281440 5 1 0 -1.271355 -1.199146 -1.203196 6 1 0 -1.952592 -1.288131 0.481227 7 6 0 0.409738 -1.423503 0.529887 8 1 0 0.029546 -1.023076 1.464449 9 1 0 0.293278 -2.495717 0.445771 10 6 0 1.246486 -0.729768 -0.284794 11 1 0 1.813793 -1.236451 -1.066101 12 6 0 1.259258 0.707308 -0.299174 13 1 0 1.839157 1.188448 -1.087184 14 6 0 0.431661 1.431716 0.497943 15 1 0 0.038956 1.059055 1.437195 16 1 0 0.331246 2.503299 0.388593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393830 3.7807481 2.4063258 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 143.6645515464 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000287 -0.000445 Ang= 0.06 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(RPM6) = 0.109044068873 A.U. after 11 cycles NFock= 10 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 0.010977903 -0.000235668 0.016803494 2 1 0.000244069 -0.000001737 0.000283362 3 1 -0.000170778 0.000018882 0.000598386 4 6 0.001976054 0.010581763 0.015903917 5 1 0.000345508 0.000018828 -0.000817019 6 1 -0.000099282 0.000141109 0.000002916 7 6 -0.002732608 -0.010518229 -0.016528420 8 1 -0.000162308 0.000014016 0.000918762 9 1 0.000177683 0.000046570 0.000245211 10 6 0.000724220 -0.000574874 -0.000030573 11 1 0.000112329 -0.000021108 0.000023218 12 6 -0.000383582 0.000979216 0.000077632 13 1 -0.000004322 0.000104032 0.000119224 14 6 -0.011316485 -0.000641060 -0.017208782 15 1 0.000315541 -0.000119704 -0.000494869 16 1 -0.000003943 0.000207965 0.000103540 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208782 RMS 0.005759727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010462053 RMS 0.002011758 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.35D-05 DEPred=-2.89D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 4.0363D+00 1.4405D-01 Trust test= 1.50D+00 RLast= 4.80D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00816 0.01135 0.01898 0.02100 0.02506 Eigenvalues --- 0.02581 0.03030 0.03699 0.03911 0.04031 Eigenvalues --- 0.04946 0.04986 0.06039 0.08056 0.08686 Eigenvalues --- 0.09455 0.09590 0.10213 0.11359 0.11811 Eigenvalues --- 0.12170 0.12639 0.14250 0.15719 0.16314 Eigenvalues --- 0.18443 0.29926 0.30401 0.31515 0.34003 Eigenvalues --- 0.34275 0.34585 0.35782 0.35918 0.35948 Eigenvalues --- 0.36003 0.41237 0.53075 0.55086 0.78564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.30377918D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96216 -0.76908 -0.48750 0.29442 Iteration 1 RMS(Cart)= 0.00794686 RMS(Int)= 0.00005511 Iteration 2 RMS(Cart)= 0.00005285 RMS(Int)= 0.00003766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003766 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04550 0.00000 -0.00124 0.00038 -0.00086 2.04464 R2 2.04547 0.00008 0.00058 -0.00008 0.00054 2.04601 R3 2.56605 -0.00163 -0.00103 0.00074 -0.00026 2.56579 R4 4.14543 0.01046 0.00000 0.00000 0.00000 4.14543 R5 4.33727 0.00410 0.00220 0.00835 0.01059 4.34786 R6 4.45137 0.00513 -0.00080 0.00946 0.00864 4.46002 R7 5.42906 -0.00026 0.00388 0.01586 0.01972 5.44877 R8 2.04861 -0.00047 -0.00036 -0.00020 -0.00055 2.04806 R9 2.04534 -0.00009 -0.00137 0.00030 -0.00107 2.04427 R10 4.15740 0.00946 0.00000 0.00000 0.00000 4.15740 R11 4.42671 0.00358 -0.01544 -0.00200 -0.01744 4.40928 R12 4.58234 0.00420 -0.01629 -0.00237 -0.01868 4.56366 R13 2.05128 0.00044 -0.00083 0.00031 -0.00053 2.05075 R14 2.04430 0.00011 0.00074 -0.00017 0.00057 2.04486 R15 2.56691 0.00042 -0.00147 0.00036 -0.00112 2.56579 R16 2.06059 -0.00002 0.00050 -0.00052 -0.00002 2.06056 R17 2.71592 0.00208 0.00032 0.00172 0.00201 2.71793 R18 2.06035 0.00001 0.00082 -0.00058 0.00024 2.06060 R19 2.56689 0.00012 -0.00155 0.00055 -0.00101 2.56588 R20 2.04867 0.00096 0.00015 0.00048 0.00064 2.04930 R21 2.04434 0.00018 0.00101 -0.00009 0.00092 2.04526 A1 1.99310 -0.00046 0.00322 -0.00028 0.00285 1.99596 A2 2.13131 -0.00010 -0.00038 -0.00032 -0.00067 2.13063 A3 1.20961 0.00090 0.00514 0.00078 0.00591 1.21552 A4 2.12680 0.00096 -0.00261 0.00016 -0.00241 2.12439 A5 1.76258 0.00019 -0.00470 -0.00421 -0.00898 1.75360 A6 1.18728 0.00289 0.00033 -0.00412 -0.00380 1.18348 A7 2.12014 0.00069 -0.00127 0.00055 -0.00072 2.11942 A8 2.13560 0.00003 0.00041 -0.00074 -0.00035 2.13525 A9 1.69217 0.00040 0.00321 0.00225 0.00546 1.69763 A10 1.99346 -0.00034 0.00145 0.00000 0.00145 1.99490 A11 2.01379 -0.00267 -0.00776 -0.00132 -0.00909 2.00470 A12 1.23039 0.00081 0.00304 -0.00094 0.00210 1.23249 A13 1.13587 0.00279 0.00713 0.00104 0.00817 1.14404 A14 1.91600 -0.00322 -0.00654 -0.00122 -0.00777 1.90823 A15 1.53228 0.00031 0.00639 -0.00212 0.00423 1.53652 A16 1.52193 0.00179 -0.00037 0.00138 0.00105 1.52298 A17 1.97671 0.00027 -0.00388 0.00045 -0.00331 1.97340 A18 2.14566 -0.00035 0.00193 -0.00079 0.00114 2.14680 A19 2.12454 0.00039 0.00207 0.00092 0.00304 2.12758 A20 1.20361 0.00306 0.00677 0.00086 0.00763 1.21124 A21 2.10937 -0.00038 -0.00043 0.00034 -0.00006 2.10930 A22 2.12016 0.00052 -0.00079 -0.00064 -0.00149 2.11868 A23 2.04074 -0.00013 0.00170 0.00020 0.00192 2.04266 A24 2.04116 -0.00004 0.00148 -0.00004 0.00147 2.04263 A25 2.11996 0.00031 -0.00041 -0.00052 -0.00100 2.11896 A26 2.10929 -0.00026 -0.00071 0.00036 -0.00032 2.10897 A27 1.59029 0.00163 -0.00920 -0.00490 -0.01414 1.57615 A28 1.49229 0.00055 0.01046 -0.00004 0.01048 1.50277 A29 2.14814 -0.00017 0.00145 -0.00084 0.00062 2.14876 A30 2.12409 0.00039 0.00033 0.00124 0.00163 2.12573 A31 1.97626 0.00016 -0.00283 0.00000 -0.00270 1.97357 A32 1.23689 0.00330 -0.00096 -0.00368 -0.00467 1.23222 D1 1.47008 -0.00011 0.00144 -0.00021 0.00119 1.47127 D2 -1.93533 0.00150 0.00233 -0.00205 0.00022 -1.93511 D3 2.87036 0.00150 0.00045 -0.00271 -0.00228 2.86808 D4 0.02204 -0.00005 -0.00225 -0.00186 -0.00411 0.01793 D5 -1.22208 -0.00125 -0.00784 -0.00222 -0.01005 -1.23213 D6 0.01344 -0.00020 -0.00100 -0.00074 -0.00173 0.01170 D7 -2.83488 -0.00174 -0.00369 0.00011 -0.00356 -2.83845 D8 2.20418 -0.00295 -0.00928 -0.00025 -0.00950 2.19468 D9 -2.15002 0.00268 0.00364 -0.00430 -0.00067 -2.15069 D10 1.28484 0.00114 0.00094 -0.00345 -0.00250 1.28235 D11 0.04072 -0.00007 -0.00465 -0.00381 -0.00843 0.03229 D12 -2.20479 -0.00070 0.00792 0.00759 0.01540 -2.18939 D13 1.97758 -0.00053 0.00672 0.00656 0.01322 1.99080 D14 1.89166 -0.00054 0.01042 0.00423 0.01470 1.90636 D15 -2.26720 -0.00030 0.01117 0.00587 0.01712 -2.25008 D16 1.94930 -0.00132 -0.00484 0.00056 -0.00422 1.94508 D17 -1.46335 0.00015 -0.00246 -0.00035 -0.00278 -1.46613 D18 -0.08556 -0.00002 -0.00115 -0.00193 -0.00311 -0.08867 D19 -2.07880 0.00054 0.00565 0.00259 0.00828 -2.07052 D20 0.18658 0.00020 0.00210 0.00415 0.00627 0.19284 D21 2.07636 0.00071 0.00657 0.00408 0.01065 2.08701 D22 0.17800 0.00017 0.00213 0.00398 0.00612 0.18412 D23 2.16695 0.00020 -0.00018 0.00351 0.00325 2.17020 D24 -1.98828 0.00043 0.00141 0.00450 0.00589 -1.98239 D25 -0.07971 0.00000 -0.00126 -0.00181 -0.00309 -0.08280 D26 -1.76074 0.00104 -0.00402 0.00105 -0.00301 -1.76375 D27 1.66305 -0.00019 -0.00549 -0.00129 -0.00679 1.65626 D28 -1.47341 -0.00136 -0.00214 0.00167 -0.00048 -1.47388 D29 1.49088 -0.00126 0.00125 0.00101 0.00225 1.49314 D30 2.85783 0.00138 0.00561 0.00237 0.00797 2.86580 D31 -0.46106 0.00149 0.00900 0.00171 0.01070 -0.45036 D32 0.02176 0.00008 0.00493 -0.00005 0.00489 0.02665 D33 2.98605 0.00019 0.00832 -0.00071 0.00762 2.99367 D34 -2.97605 -0.00004 -0.00020 0.00224 0.00205 -2.97399 D35 -0.00416 -0.00002 0.00207 0.00096 0.00302 -0.00114 D36 -0.00510 0.00003 0.00287 0.00163 0.00451 -0.00059 D37 2.96679 0.00006 0.00514 0.00034 0.00548 2.97226 D38 -1.49030 0.00150 -0.00378 -0.00216 -0.00590 -1.49621 D39 0.45975 -0.00171 -0.00638 -0.00072 -0.00711 0.45264 D40 -2.98085 -0.00014 -0.01039 0.00095 -0.00942 -2.99027 D41 1.47501 0.00155 -0.00122 -0.00354 -0.00473 1.47028 D42 -2.85813 -0.00166 -0.00381 -0.00210 -0.00593 -2.86406 D43 -0.01554 -0.00009 -0.00783 -0.00042 -0.00825 -0.02379 D44 -1.66637 0.00055 0.00375 0.00055 0.00434 -1.66204 D45 1.75145 -0.00095 0.00705 -0.00121 0.00585 1.75730 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.030412 0.001800 NO RMS Displacement 0.007964 0.001200 NO Predicted change in Energy=-2.855784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070650 2.421301 2.007106 2 1 0 -2.697351 3.384630 1.685672 3 1 0 -4.023072 2.460115 2.520552 4 6 0 -2.277273 1.320579 2.056733 5 1 0 -2.574200 0.434092 2.604973 6 1 0 -1.228347 1.350935 1.793901 7 6 0 -2.527084 0.157020 0.206399 8 1 0 -2.046757 1.018876 -0.245455 9 1 0 -1.852202 -0.675990 0.353223 10 6 0 -3.875323 0.006696 0.262622 11 1 0 -4.321086 -0.963507 0.483943 12 6 0 -4.757146 1.142796 0.245906 13 1 0 -5.810785 0.955500 0.455154 14 6 0 -4.276423 2.410647 0.174572 15 1 0 -3.317569 2.656656 -0.268254 16 1 0 -4.919400 3.272197 0.299855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081977 0.000000 3 H 1.082701 1.819146 0.000000 4 C 1.357755 2.138798 2.135763 0.000000 5 H 2.133755 3.092888 2.492213 1.083786 0.000000 6 H 2.141313 2.511095 3.093346 1.081780 1.819274 7 C 2.943633 3.554533 3.591313 2.200002 2.414984 8 H 2.844149 3.122389 3.692396 2.333288 2.957213 9 H 3.716606 4.356413 4.386930 2.658745 2.612268 10 C 3.085619 3.850082 3.337566 2.738411 2.713338 11 H 3.916701 4.794473 3.994719 3.444981 3.082802 12 C 2.753301 3.367714 2.729140 3.075788 3.291309 13 H 3.473539 4.136221 3.118598 3.896672 3.920341 14 C 2.193668 2.392809 2.360139 2.954214 3.565275 15 H 2.300787 2.175417 2.883367 2.876262 3.707806 16 H 2.656427 2.621189 2.528711 3.725086 4.343774 6 7 8 9 10 6 H 0.000000 7 C 2.373248 0.000000 8 H 2.222393 1.085210 0.000000 9 H 2.563820 1.082095 1.807993 0.000000 10 C 3.340401 1.357759 2.150885 2.137122 0.000000 11 H 4.078929 2.133321 3.103939 2.489005 1.090404 12 C 3.859019 2.438543 2.757353 3.429023 1.438268 13 H 4.790339 3.388531 3.829201 4.282818 2.164096 14 C 3.610537 2.853075 2.661740 3.928880 2.438774 15 H 3.212823 2.664271 2.073115 3.693246 2.759567 16 H 4.421232 3.928898 3.691463 4.999873 3.428554 11 12 13 14 15 11 H 0.000000 12 C 2.164099 0.000000 13 H 2.429531 1.090422 0.000000 14 C 3.388602 1.357803 2.133178 0.000000 15 H 3.831244 2.151398 3.103769 1.084443 0.000000 16 H 4.281712 2.136254 2.487121 1.082304 1.807623 16 16 H 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 -1.500628 0.676533 -0.230014 2 1 0 -1.958043 1.219961 0.586155 3 1 0 -1.294470 1.277549 -1.106667 4 6 0 -1.489222 -0.680396 -0.275999 5 1 0 -1.262154 -1.212987 -1.192175 6 1 0 -1.949730 -1.289296 0.490435 7 6 0 0.419515 -1.421742 0.528453 8 1 0 0.032085 -1.021753 1.459897 9 1 0 0.312168 -2.495711 0.451017 10 6 0 1.248833 -0.722790 -0.288374 11 1 0 1.818215 -1.225980 -1.070412 12 6 0 1.251501 0.715426 -0.300282 13 1 0 1.823205 1.203465 -1.090215 14 6 0 0.423997 1.431223 0.503771 15 1 0 0.034837 1.051283 1.441970 16 1 0 0.319913 2.503942 0.404658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3379781 3.7861386 2.4105745 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 143.6968189616 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000065 -0.000109 -0.002662 Ang= -0.31 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(RPM6) = 0.108999570348 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 0.010935846 -0.000340549 0.017034902 2 1 0.000103289 0.000232091 0.000179994 3 1 -0.000088977 0.000272879 0.000464296 4 6 0.001864581 0.010621318 0.016342158 5 1 0.000459392 -0.000101003 -0.000540814 6 1 0.000133349 0.000042829 -0.000104226 7 6 -0.002142328 -0.010631963 -0.016668659 8 1 -0.000141887 0.000110898 0.000468121 9 1 -0.000120891 0.000079251 0.000449675 10 6 0.000103103 -0.000374705 -0.000133327 11 1 -0.000009537 0.000110496 -0.000034882 12 6 -0.000348976 0.000221217 0.000023151 13 1 0.000129426 -0.000041154 -0.000007124 14 6 -0.011226747 0.000062072 -0.017444570 15 1 0.000255892 -0.000197609 -0.000374501 16 1 0.000094464 -0.000066066 0.000345805 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444570 RMS 0.005811706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010608653 RMS 0.002036582 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.45D-05 DEPred=-2.86D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 4.0363D+00 1.9890D-01 Trust test= 1.56D+00 RLast= 6.63D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00663 0.00988 0.01936 0.02111 0.02504 Eigenvalues --- 0.02582 0.03084 0.03708 0.03809 0.04049 Eigenvalues --- 0.04502 0.05010 0.05900 0.08111 0.08725 Eigenvalues --- 0.09571 0.09786 0.10265 0.10403 0.11758 Eigenvalues --- 0.12168 0.12277 0.14237 0.15724 0.16532 Eigenvalues --- 0.18448 0.29886 0.30414 0.31491 0.33878 Eigenvalues --- 0.34274 0.34743 0.35778 0.35939 0.35960 Eigenvalues --- 0.36485 0.38701 0.53090 0.55195 0.79700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.89940355D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26615 -1.83898 0.23606 0.58188 -0.24510 Iteration 1 RMS(Cart)= 0.00782299 RMS(Int)= 0.00005763 Iteration 2 RMS(Cart)= 0.00005466 RMS(Int)= 0.00004040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004040 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000735 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04464 0.00019 0.00012 0.00024 0.00035 2.04499 R2 2.04601 0.00005 0.00019 -0.00014 0.00003 2.04604 R3 2.56579 -0.00129 0.00028 -0.00057 -0.00032 2.56546 R4 4.14543 0.01061 0.00000 0.00000 0.00000 4.14543 R5 4.34786 0.00404 0.00951 0.00154 0.01107 4.35893 R6 4.46002 0.00518 0.01020 0.00254 0.01285 4.47286 R7 5.44877 -0.00040 0.01887 0.00393 0.02277 5.47154 R8 2.04806 -0.00031 -0.00071 -0.00014 -0.00088 2.04718 R9 2.04427 0.00016 -0.00017 0.00029 0.00012 2.04439 R10 4.15740 0.00961 0.00000 0.00000 -0.00001 4.15740 R11 4.40928 0.00378 -0.01092 -0.00529 -0.01621 4.39306 R12 4.56366 0.00444 -0.01160 -0.00629 -0.01781 4.54585 R13 2.05075 0.00063 -0.00012 0.00016 0.00004 2.05079 R14 2.04486 -0.00008 0.00015 -0.00027 -0.00012 2.04474 R15 2.56579 0.00081 -0.00083 0.00030 -0.00051 2.56528 R16 2.06056 -0.00010 -0.00059 -0.00008 -0.00067 2.05989 R17 2.71793 0.00149 0.00193 -0.00066 0.00130 2.71923 R18 2.06060 -0.00012 -0.00049 -0.00010 -0.00060 2.06000 R19 2.56588 0.00058 -0.00070 0.00017 -0.00051 2.56536 R20 2.04930 0.00094 0.00077 0.00004 0.00085 2.05015 R21 2.04526 -0.00007 0.00048 -0.00036 0.00011 2.04537 A1 1.99596 -0.00063 0.00059 -0.00069 -0.00010 1.99586 A2 2.13063 0.00008 -0.00160 0.00026 -0.00135 2.12929 A3 1.21552 0.00087 0.00422 0.00211 0.00638 1.22191 A4 2.12439 0.00097 0.00061 0.00013 0.00076 2.12515 A5 1.75360 0.00023 -0.00855 -0.00234 -0.01090 1.74270 A6 1.18348 0.00294 -0.00446 -0.00110 -0.00561 1.17787 A7 2.11942 0.00067 0.00133 0.00048 0.00181 2.12123 A8 2.13525 0.00010 -0.00157 -0.00025 -0.00181 2.13344 A9 1.69763 0.00037 0.00341 0.00291 0.00631 1.70393 A10 1.99490 -0.00038 0.00038 -0.00029 0.00009 1.99499 A11 2.00470 -0.00263 -0.00566 -0.00326 -0.00891 1.99579 A12 1.23249 0.00077 0.00067 0.00005 0.00075 1.23324 A13 1.14404 0.00276 0.00507 0.00276 0.00779 1.15183 A14 1.90823 -0.00321 -0.00517 -0.00258 -0.00778 1.90045 A15 1.53652 0.00018 -0.00203 -0.00183 -0.00384 1.53267 A16 1.52298 0.00194 0.00188 0.00452 0.00640 1.52938 A17 1.97340 0.00046 -0.00069 0.00093 0.00012 1.97353 A18 2.14680 -0.00043 -0.00030 -0.00033 -0.00067 2.14613 A19 2.12758 0.00025 0.00273 -0.00078 0.00194 2.12952 A20 1.21124 0.00304 0.00477 0.00230 0.00706 1.21830 A21 2.10930 -0.00024 0.00062 0.00055 0.00118 2.11048 A22 2.11868 0.00062 -0.00184 0.00013 -0.00172 2.11696 A23 2.04266 -0.00036 0.00133 -0.00077 0.00056 2.04322 A24 2.04263 -0.00025 0.00091 -0.00065 0.00026 2.04290 A25 2.11896 0.00038 -0.00170 0.00016 -0.00154 2.11742 A26 2.10897 -0.00013 0.00063 0.00050 0.00114 2.11011 A27 1.57615 0.00187 -0.00971 -0.00006 -0.00977 1.56638 A28 1.50277 0.00040 0.00240 0.00027 0.00269 1.50546 A29 2.14876 -0.00025 -0.00050 -0.00063 -0.00112 2.14764 A30 2.12573 0.00035 0.00226 -0.00044 0.00179 2.12752 A31 1.97357 0.00026 -0.00080 0.00074 -0.00012 1.97344 A32 1.23222 0.00340 -0.00421 -0.00067 -0.00489 1.22733 D1 1.47127 -0.00015 0.00121 0.00118 0.00245 1.47372 D2 -1.93511 0.00154 -0.00065 0.00000 -0.00051 -1.93562 D3 2.86808 0.00155 -0.00314 -0.00211 -0.00517 2.86291 D4 0.01793 -0.00005 -0.00380 -0.00176 -0.00557 0.01237 D5 -1.23213 -0.00119 -0.00688 -0.00366 -0.01051 -1.24264 D6 0.01170 -0.00018 -0.00151 -0.00069 -0.00221 0.00949 D7 -2.83845 -0.00178 -0.00218 -0.00035 -0.00261 -2.84105 D8 2.19468 -0.00292 -0.00525 -0.00225 -0.00755 2.18713 D9 -2.15069 0.00272 -0.00323 -0.00102 -0.00417 -2.15485 D10 1.28235 0.00112 -0.00390 -0.00068 -0.00456 1.27779 D11 0.03229 -0.00002 -0.00697 -0.00258 -0.00950 0.02279 D12 -2.18939 -0.00064 0.01286 0.00410 0.01698 -2.17241 D13 1.99080 -0.00065 0.01187 0.00308 0.01497 2.00577 D14 1.90636 -0.00065 0.00986 0.00303 0.01283 1.91919 D15 -2.25008 -0.00046 0.01272 0.00258 0.01528 -2.23480 D16 1.94508 -0.00135 -0.00200 -0.00068 -0.00281 1.94226 D17 -1.46613 0.00019 -0.00171 -0.00101 -0.00278 -1.46891 D18 -0.08867 -0.00003 -0.00291 -0.00226 -0.00517 -0.09384 D19 -2.07052 0.00058 0.00506 0.00391 0.00897 -2.06155 D20 0.19284 0.00021 0.00600 0.00476 0.01073 0.20357 D21 2.08701 0.00064 0.00789 0.00515 0.01304 2.10005 D22 0.18412 0.00018 0.00579 0.00461 0.01038 0.19450 D23 2.17020 0.00036 0.00350 0.00463 0.00824 2.17844 D24 -1.98239 0.00046 0.00629 0.00367 0.01002 -1.97237 D25 -0.08280 -0.00001 -0.00280 -0.00218 -0.00498 -0.08778 D26 -1.76375 0.00110 0.00227 0.00077 0.00303 -1.76072 D27 1.65626 -0.00003 -0.00429 0.00159 -0.00269 1.65357 D28 -1.47388 -0.00137 0.00179 -0.00115 0.00062 -1.47327 D29 1.49314 -0.00132 0.00271 -0.00185 0.00082 1.49396 D30 2.86580 0.00128 0.00685 -0.00104 0.00582 2.87162 D31 -0.45036 0.00133 0.00777 -0.00173 0.00602 -0.44434 D32 0.02665 0.00004 0.00035 -0.00041 -0.00007 0.02658 D33 2.99367 0.00008 0.00127 -0.00110 0.00013 2.99380 D34 -2.97399 -0.00004 0.00280 0.00073 0.00355 -2.97045 D35 -0.00114 -0.00003 0.00188 0.00086 0.00273 0.00158 D36 -0.00059 0.00001 0.00364 0.00018 0.00381 0.00322 D37 2.97226 0.00001 0.00272 0.00031 0.00299 2.97525 D38 -1.49621 0.00161 -0.00512 0.00075 -0.00432 -1.50053 D39 0.45264 -0.00160 -0.00535 0.00172 -0.00362 0.44902 D40 -2.99027 -0.00001 -0.00183 0.00046 -0.00132 -2.99159 D41 1.47028 0.00161 -0.00607 0.00079 -0.00527 1.46501 D42 -2.86406 -0.00161 -0.00630 0.00175 -0.00457 -2.86863 D43 -0.02379 -0.00002 -0.00278 0.00049 -0.00227 -0.02606 D44 -1.66204 0.00042 0.00250 -0.00199 0.00059 -1.66144 D45 1.75730 -0.00107 -0.00125 -0.00066 -0.00185 1.75545 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.028972 0.001800 NO RMS Displacement 0.007835 0.001200 NO Predicted change in Energy=-1.492315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076876 2.418525 2.010565 2 1 0 -2.709711 3.387028 1.697084 3 1 0 -4.029344 2.447114 2.524631 4 6 0 -2.274526 1.324233 2.052894 5 1 0 -2.561024 0.432236 2.596812 6 1 0 -1.226742 1.366266 1.786872 7 6 0 -2.530257 0.153983 0.207599 8 1 0 -2.049572 1.017625 -0.240500 9 1 0 -1.854859 -0.678467 0.354766 10 6 0 -3.878417 0.005524 0.264112 11 1 0 -4.326463 -0.963072 0.486097 12 6 0 -4.757207 1.144824 0.246218 13 1 0 -5.810568 0.961786 0.458966 14 6 0 -4.270901 2.409989 0.170345 15 1 0 -3.309843 2.648885 -0.272697 16 1 0 -4.908357 3.276062 0.293138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082164 0.000000 3 H 1.082717 1.819259 0.000000 4 C 1.357583 2.138016 2.136068 0.000000 5 H 2.134276 3.092316 2.494175 1.083322 0.000000 6 H 2.140159 2.508135 3.093073 1.081843 1.818989 7 C 2.945781 3.564176 3.588085 2.199999 2.405558 8 H 2.843443 3.131148 3.689022 2.324708 2.941870 9 H 3.718380 4.365872 4.382460 2.659053 2.599827 10 C 3.084661 3.854069 3.330778 2.740657 2.712766 11 H 3.914163 4.796223 3.984128 3.449212 3.085252 12 C 2.749317 3.365224 2.723400 3.075707 3.294889 13 H 3.464480 4.126748 3.105790 3.895584 3.925602 14 C 2.193668 2.392248 2.366936 2.950995 3.566921 15 H 2.306647 2.187475 2.895416 2.869661 3.702478 16 H 2.653158 2.611019 2.537593 3.720678 4.347900 6 7 8 9 10 6 H 0.000000 7 C 2.379682 0.000000 8 H 2.215590 1.085231 0.000000 9 H 2.574178 1.082032 1.808032 0.000000 10 C 3.346909 1.357487 2.150268 2.137955 0.000000 11 H 4.089756 2.133479 3.104084 2.491401 1.090047 12 C 3.858347 2.437738 2.753972 3.429257 1.438957 13 H 4.789405 3.387651 3.825894 4.283565 2.164628 14 C 3.601309 2.849701 2.653634 3.925536 2.438090 15 H 3.197850 2.657626 2.061633 3.685371 2.756592 16 H 4.408271 3.925564 3.682114 4.996594 3.429000 11 12 13 14 15 11 H 0.000000 12 C 2.164789 0.000000 13 H 2.430716 1.090108 0.000000 14 C 3.388263 1.357531 2.133347 0.000000 15 H 3.828254 2.150892 3.104072 1.084892 0.000000 16 H 4.283234 2.137106 2.489450 1.082364 1.807973 16 16 H 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 -1.504312 0.664609 -0.237273 2 1 0 -1.970668 1.212042 0.571373 3 1 0 -1.298910 1.258937 -1.118670 4 6 0 -1.484442 -0.692438 -0.269848 5 1 0 -1.253255 -1.234088 -1.179108 6 1 0 -1.942403 -1.295006 0.503178 7 6 0 0.433974 -1.418347 0.525596 8 1 0 0.039417 -1.020236 1.454875 9 1 0 0.335298 -2.493137 0.448894 10 6 0 1.256070 -0.711091 -0.290932 11 1 0 1.830079 -1.206968 -1.073762 12 6 0 1.243569 0.727784 -0.299778 13 1 0 1.806553 1.223575 -1.090711 14 6 0 0.410707 1.431211 0.509187 15 1 0 0.027026 1.041341 1.446087 16 1 0 0.293464 2.503174 0.416125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412379 3.7862109 2.4127182 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 143.7182341436 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000143 0.000006 -0.004409 Ang= -0.51 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(RPM6) = 0.108964541847 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.010972094 -0.000101146 0.017045968 2 1 -0.000058806 0.000215445 0.000075582 3 1 -0.000088100 0.000233858 0.000339095 4 6 0.002061951 0.010669870 0.016599241 5 1 0.000362666 -0.000186030 -0.000304376 6 1 0.000146846 -0.000059357 -0.000148389 7 6 -0.001919027 -0.010608287 -0.016567663 8 1 -0.000053456 0.000011075 0.000116290 9 1 -0.000215558 0.000029012 0.000390722 10 6 -0.000176370 -0.000088282 -0.000153782 11 1 -0.000055153 0.000009817 -0.000058608 12 6 -0.000143759 -0.000225311 0.000010120 13 1 0.000016679 -0.000057592 -0.000087621 14 6 -0.011011288 0.000493298 -0.017288960 15 1 0.000108663 -0.000155619 -0.000258728 16 1 0.000052620 -0.000180750 0.000291110 ------------------------------------------------------------------- Cartesian Forces: Max 0.017288960 RMS 0.005803790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010648314 RMS 0.002045497 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.50D-05 DEPred=-1.49D-05 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 4.0363D+00 1.9659D-01 Trust test= 2.35D+00 RLast= 6.55D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00452 0.00997 0.02027 0.02167 0.02523 Eigenvalues --- 0.02580 0.03050 0.03325 0.03714 0.04028 Eigenvalues --- 0.04103 0.05086 0.05744 0.08124 0.08166 Eigenvalues --- 0.08720 0.09574 0.10059 0.10783 0.11596 Eigenvalues --- 0.12153 0.12433 0.14217 0.15724 0.16488 Eigenvalues --- 0.18433 0.29923 0.30412 0.31506 0.34067 Eigenvalues --- 0.34274 0.34730 0.35772 0.35929 0.35965 Eigenvalues --- 0.36128 0.39481 0.53100 0.55162 0.82978 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.73560494D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96588 -3.01865 0.87086 0.41574 -0.23384 Iteration 1 RMS(Cart)= 0.00942843 RMS(Int)= 0.00006525 Iteration 2 RMS(Cart)= 0.00007774 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002644 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000786 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04499 0.00015 0.00123 -0.00030 0.00092 2.04592 R2 2.04604 0.00009 -0.00043 0.00070 0.00026 2.04630 R3 2.56546 -0.00098 -0.00003 0.00029 0.00024 2.56570 R4 4.14543 0.01065 0.00000 0.00000 0.00000 4.14544 R5 4.35893 0.00397 0.01460 -0.00041 0.01420 4.37313 R6 4.47286 0.00514 0.01890 0.00017 0.01913 4.49199 R7 5.47154 -0.00050 0.02986 0.00015 0.03000 5.50154 R8 2.04718 -0.00013 -0.00071 0.00027 -0.00043 2.04675 R9 2.04439 0.00018 0.00117 -0.00024 0.00093 2.04532 R10 4.15740 0.00968 -0.00002 0.00000 -0.00001 4.15739 R11 4.39306 0.00394 -0.01227 -0.00259 -0.01481 4.37825 R12 4.54585 0.00464 -0.01446 -0.00421 -0.01862 4.52723 R13 2.05079 0.00069 0.00073 -0.00045 0.00029 2.05108 R14 2.04474 -0.00010 -0.00085 0.00016 -0.00069 2.04405 R15 2.56528 0.00099 0.00088 -0.00062 0.00026 2.56554 R16 2.05989 0.00000 -0.00109 0.00062 -0.00047 2.05942 R17 2.71923 0.00125 0.00066 -0.00010 0.00058 2.71981 R18 2.06000 -0.00002 -0.00124 0.00071 -0.00053 2.05948 R19 2.56536 0.00084 0.00087 -0.00043 0.00045 2.56582 R20 2.05015 0.00088 0.00088 -0.00018 0.00070 2.05085 R21 2.04537 -0.00014 -0.00089 0.00012 -0.00077 2.04460 A1 1.99586 -0.00066 -0.00234 -0.00045 -0.00277 1.99308 A2 2.12929 0.00028 -0.00037 0.00058 0.00021 2.12949 A3 1.22191 0.00080 0.00521 0.00011 0.00536 1.22727 A4 2.12515 0.00081 0.00153 -0.00001 0.00151 2.12666 A5 1.74270 0.00039 -0.01111 -0.00042 -0.01153 1.73116 A6 1.17787 0.00297 -0.00823 -0.00010 -0.00835 1.16952 A7 2.12123 0.00055 0.00241 0.00056 0.00302 2.12425 A8 2.13344 0.00024 -0.00196 0.00042 -0.00154 2.13190 A9 1.70393 0.00041 0.00813 0.00201 0.01012 1.71405 A10 1.99499 -0.00039 -0.00082 -0.00062 -0.00147 1.99352 A11 1.99579 -0.00260 -0.00769 -0.00250 -0.01026 1.98553 A12 1.23324 0.00073 -0.00137 -0.00118 -0.00253 1.23072 A13 1.15183 0.00271 0.00633 0.00184 0.00814 1.15998 A14 1.90045 -0.00314 -0.00650 -0.00108 -0.00765 1.89280 A15 1.53267 0.00022 -0.00840 -0.00180 -0.01014 1.52253 A16 1.52938 0.00192 0.01105 0.00197 0.01302 1.54240 A17 1.97353 0.00049 0.00294 0.00033 0.00321 1.97674 A18 2.14613 -0.00041 -0.00211 0.00028 -0.00178 2.14434 A19 2.12952 0.00017 -0.00006 -0.00044 -0.00049 2.12903 A20 1.21830 0.00300 0.00530 0.00116 0.00643 1.22473 A21 2.11048 -0.00031 0.00194 -0.00109 0.00084 2.11132 A22 2.11696 0.00075 -0.00108 0.00077 -0.00028 2.11667 A23 2.04322 -0.00044 -0.00121 0.00046 -0.00076 2.04246 A24 2.04290 -0.00032 -0.00131 0.00048 -0.00084 2.04205 A25 2.11742 0.00051 -0.00097 0.00071 -0.00025 2.11717 A26 2.11011 -0.00019 0.00195 -0.00102 0.00092 2.11102 A27 1.56638 0.00192 -0.00632 0.00007 -0.00621 1.56017 A28 1.50546 0.00045 -0.00150 0.00025 -0.00129 1.50417 A29 2.14764 -0.00027 -0.00260 -0.00022 -0.00284 2.14480 A30 2.12752 0.00031 0.00117 -0.00069 0.00046 2.12798 A31 1.97344 0.00030 0.00192 0.00077 0.00263 1.97607 A32 1.22733 0.00345 -0.00643 0.00020 -0.00623 1.22110 D1 1.47372 -0.00025 0.00220 -0.00045 0.00173 1.47545 D2 -1.93562 0.00152 -0.00260 0.00012 -0.00247 -1.93810 D3 2.86291 0.00161 -0.00786 0.00022 -0.00761 2.85530 D4 0.01237 -0.00004 -0.00620 -0.00122 -0.00743 0.00494 D5 -1.24264 -0.00114 -0.00971 -0.00104 -0.01077 -1.25341 D6 0.00949 -0.00017 -0.00242 -0.00023 -0.00266 0.00683 D7 -2.84105 -0.00181 -0.00077 -0.00167 -0.00247 -2.84352 D8 2.18713 -0.00291 -0.00428 -0.00149 -0.00581 2.18132 D9 -2.15485 0.00278 -0.00834 0.00008 -0.00825 -2.16310 D10 1.27779 0.00113 -0.00669 -0.00136 -0.00806 1.26973 D11 0.02279 0.00004 -0.01020 -0.00118 -0.01140 0.01138 D12 -2.17241 -0.00065 0.01847 0.00146 0.01994 -2.15247 D13 2.00577 -0.00081 0.01543 0.00071 0.01614 2.02191 D14 1.91919 -0.00069 0.01120 0.00076 0.01195 1.93114 D15 -2.23480 -0.00055 0.01298 0.00005 0.01299 -2.22181 D16 1.94226 -0.00136 -0.00058 -0.00051 -0.00115 1.94112 D17 -1.46891 0.00025 -0.00234 0.00097 -0.00141 -1.47031 D18 -0.09384 -0.00002 -0.00712 -0.00155 -0.00865 -0.10249 D19 -2.06155 0.00068 0.01063 0.00262 0.01325 -2.04830 D20 0.20357 0.00021 0.01506 0.00334 0.01833 0.22190 D21 2.10005 0.00060 0.01527 0.00277 0.01806 2.11811 D22 0.19450 0.00017 0.01452 0.00332 0.01781 0.21231 D23 2.17844 0.00043 0.01390 0.00291 0.01689 2.19533 D24 -1.97237 0.00045 0.01367 0.00246 0.01614 -1.95623 D25 -0.08778 0.00000 -0.00679 -0.00158 -0.00837 -0.09615 D26 -1.76072 0.00101 0.00470 0.00087 0.00563 -1.75510 D27 1.65357 0.00001 0.00171 0.00028 0.00195 1.65552 D28 -1.47327 -0.00141 0.00077 -0.00163 -0.00090 -1.47417 D29 1.49396 -0.00138 -0.00174 -0.00056 -0.00236 1.49159 D30 2.87162 0.00117 0.00156 -0.00171 -0.00013 2.87149 D31 -0.44434 0.00120 -0.00096 -0.00064 -0.00159 -0.44593 D32 0.02658 0.00005 -0.00217 -0.00248 -0.00466 0.02192 D33 2.99380 0.00008 -0.00469 -0.00142 -0.00612 2.98768 D34 -2.97045 -0.00004 0.00477 -0.00128 0.00349 -2.96696 D35 0.00158 -0.00005 0.00274 -0.00030 0.00244 0.00402 D36 0.00322 0.00000 0.00265 -0.00040 0.00223 0.00546 D37 2.97525 -0.00002 0.00062 0.00058 0.00118 2.97644 D38 -1.50053 0.00172 -0.00171 0.00096 -0.00073 -1.50126 D39 0.44902 -0.00150 0.00215 0.00103 0.00318 0.45220 D40 -2.99159 0.00001 0.00412 0.00059 0.00470 -2.98689 D41 1.46501 0.00170 -0.00414 0.00213 -0.00200 1.46301 D42 -2.86863 -0.00153 -0.00028 0.00220 0.00191 -2.86672 D43 -0.02606 -0.00002 0.00169 0.00176 0.00343 -0.02262 D44 -1.66144 0.00042 -0.00326 -0.00042 -0.00367 -1.66511 D45 1.75545 -0.00098 -0.00502 0.00020 -0.00483 1.75062 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.038055 0.001800 NO RMS Displacement 0.009432 0.001200 NO Predicted change in Energy=-8.580654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083014 2.416437 2.014961 2 1 0 -2.725797 3.391547 1.708866 3 1 0 -4.033713 2.434591 2.533050 4 6 0 -2.269664 1.329820 2.048136 5 1 0 -2.540886 0.432011 2.589864 6 1 0 -1.223807 1.384698 1.774955 7 6 0 -2.533242 0.148526 0.211003 8 1 0 -2.049847 1.011322 -0.236186 9 1 0 -1.861608 -0.685244 0.365074 10 6 0 -3.882203 0.004358 0.262664 11 1 0 -4.334863 -0.962149 0.483172 12 6 0 -4.757094 1.147010 0.243022 13 1 0 -5.810810 0.967088 0.455236 14 6 0 -4.265776 2.410515 0.167469 15 1 0 -3.303621 2.643035 -0.277488 16 1 0 -4.898721 3.278976 0.293104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082653 0.000000 3 H 1.082854 1.818155 0.000000 4 C 1.357710 2.138663 2.137178 0.000000 5 H 2.135970 3.093414 2.498417 1.083094 0.000000 6 H 2.139799 2.507545 3.093954 1.082338 1.818347 7 C 2.949565 3.577409 3.587396 2.199996 2.395705 8 H 2.847710 3.147318 3.691895 2.316870 2.926308 9 H 3.719461 4.378678 4.376246 2.657007 2.580575 10 C 3.086645 3.860288 3.329211 2.746824 2.719904 11 H 3.915143 4.800634 3.978760 3.459375 3.098416 12 C 2.748410 3.363452 2.724954 3.078825 3.306127 13 H 3.460380 4.119089 3.103056 3.899823 3.941491 14 C 2.193670 2.389532 2.377058 2.947757 3.571795 15 H 2.314161 2.199944 2.911290 2.863936 3.700285 16 H 2.646801 2.595892 2.545306 3.713663 4.351978 6 7 8 9 10 6 H 0.000000 7 C 2.385097 0.000000 8 H 2.206001 1.085387 0.000000 9 H 2.584418 1.081667 1.809774 0.000000 10 C 3.355508 1.357626 2.149501 2.137485 0.000000 11 H 4.105492 2.133896 3.103765 2.491508 1.089798 12 C 3.858424 2.437932 2.752679 3.428687 1.439262 13 H 4.791310 3.387056 3.824247 4.281883 2.164130 14 C 3.590249 2.849590 2.651607 3.924639 2.438397 15 H 3.181440 2.656065 2.058190 3.683711 2.754840 16 H 4.391943 3.924532 3.679469 4.994424 3.428901 11 12 13 14 15 11 H 0.000000 12 C 2.164371 0.000000 13 H 2.429229 1.089828 0.000000 14 C 3.388111 1.357772 2.133874 0.000000 15 H 3.826149 2.149792 3.103495 1.085263 0.000000 16 H 4.282663 2.137251 2.490586 1.081956 1.809514 16 16 H 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 -1.510541 0.649313 -0.245407 2 1 0 -1.985480 1.202944 0.554632 3 1 0 -1.310363 1.236092 -1.133209 4 6 0 -1.479369 -0.707943 -0.261604 5 1 0 -1.246518 -1.261331 -1.163067 6 1 0 -1.930984 -1.303783 0.521003 7 6 0 0.451480 -1.415809 0.519889 8 1 0 0.050534 -1.024106 1.449339 9 1 0 0.363238 -2.490600 0.435981 10 6 0 1.267260 -0.695690 -0.291947 11 1 0 1.849601 -1.180883 -1.074971 12 6 0 1.235784 0.743220 -0.296795 13 1 0 1.792319 1.247644 -1.086446 14 6 0 0.392580 1.433164 0.513470 15 1 0 0.016869 1.033808 1.450034 16 1 0 0.257618 2.502685 0.421063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3436768 3.7819658 2.4102968 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 143.7018660010 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000207 0.000119 -0.005660 Ang= -0.65 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(RPM6) = 0.108933796059 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 0.011017512 0.000004422 0.016889573 2 1 -0.000085793 -0.000032412 -0.000027694 3 1 -0.000065246 0.000004667 0.000110590 4 6 0.002241278 0.010824459 0.016639140 5 1 0.000142685 -0.000100413 -0.000162880 6 1 -0.000042260 -0.000051172 -0.000123272 7 6 -0.002285840 -0.010382985 -0.016446711 8 1 0.000065821 -0.000182153 -0.000046956 9 1 -0.000043271 -0.000041333 0.000183246 10 6 -0.000207710 0.000268990 -0.000041307 11 1 -0.000029771 -0.000109959 -0.000024825 12 6 0.000169061 -0.000317099 0.000010759 13 1 -0.000110730 0.000002127 -0.000059449 14 6 -0.010715290 0.000157400 -0.016988188 15 1 -0.000007348 0.000002599 0.000000097 16 1 -0.000043097 -0.000047140 0.000087877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016988188 RMS 0.005761094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010538474 RMS 0.002024003 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.07D-05 DEPred=-8.58D-06 R= 3.58D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 4.0363D+00 2.4447D-01 Trust test= 3.58D+00 RLast= 8.15D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00395 0.01045 0.02030 0.02173 0.02378 Eigenvalues --- 0.02581 0.02720 0.03055 0.03708 0.03970 Eigenvalues --- 0.04118 0.05128 0.05397 0.07388 0.08134 Eigenvalues --- 0.08738 0.09569 0.10071 0.11010 0.11524 Eigenvalues --- 0.12153 0.12406 0.14201 0.15719 0.16371 Eigenvalues --- 0.18411 0.29916 0.30457 0.31532 0.34170 Eigenvalues --- 0.34274 0.34724 0.35785 0.35841 0.35951 Eigenvalues --- 0.35968 0.39980 0.53086 0.55237 0.81430 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.39089402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71919 -1.19937 0.52786 0.06437 -0.11205 Iteration 1 RMS(Cart)= 0.00475968 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001020 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04592 -0.00005 0.00032 -0.00033 0.00000 2.04592 R2 2.04630 0.00006 0.00025 0.00013 0.00039 2.04668 R3 2.56570 -0.00127 0.00032 -0.00060 -0.00028 2.56542 R4 4.14544 0.01054 0.00000 0.00000 0.00000 4.14544 R5 4.37313 0.00387 0.00653 -0.00112 0.00541 4.37854 R6 4.49199 0.00499 0.00881 -0.00012 0.00870 4.50069 R7 5.50154 -0.00063 0.01348 -0.00091 0.01257 5.51411 R8 2.04675 -0.00012 0.00009 -0.00016 -0.00007 2.04668 R9 2.04532 -0.00001 0.00044 -0.00028 0.00016 2.04549 R10 4.15739 0.00960 0.00000 0.00000 0.00000 4.15739 R11 4.37825 0.00408 -0.00463 -0.00002 -0.00463 4.37362 R12 4.52723 0.00477 -0.00676 -0.00151 -0.00826 4.51897 R13 2.05108 0.00059 0.00009 -0.00032 -0.00022 2.05086 R14 2.04405 0.00003 -0.00038 0.00032 -0.00005 2.04400 R15 2.56554 0.00086 0.00025 0.00012 0.00037 2.56591 R16 2.05942 0.00010 0.00000 0.00035 0.00034 2.05976 R17 2.71981 0.00099 -0.00034 -0.00038 -0.00073 2.71909 R18 2.05948 0.00010 -0.00005 0.00034 0.00029 2.05977 R19 2.56582 0.00065 0.00041 0.00003 0.00044 2.56626 R20 2.05085 0.00080 0.00013 -0.00004 0.00008 2.05093 R21 2.04460 0.00000 -0.00051 0.00029 -0.00022 2.04438 A1 1.99308 -0.00053 -0.00145 0.00029 -0.00115 1.99194 A2 2.12949 0.00031 0.00091 -0.00009 0.00082 2.13032 A3 1.22727 0.00071 0.00129 -0.00072 0.00057 1.22784 A4 2.12666 0.00067 0.00011 -0.00004 0.00006 2.12672 A5 1.73116 0.00052 -0.00403 0.00007 -0.00396 1.72720 A6 1.16952 0.00298 -0.00385 0.00005 -0.00381 1.16571 A7 2.12425 0.00047 0.00096 0.00022 0.00120 2.12544 A8 2.13190 0.00027 -0.00008 -0.00013 -0.00021 2.13169 A9 1.71405 0.00038 0.00486 0.00087 0.00571 1.71976 A10 1.99352 -0.00034 -0.00085 0.00014 -0.00072 1.99280 A11 1.98553 -0.00252 -0.00405 -0.00106 -0.00513 1.98040 A12 1.23072 0.00070 -0.00200 -0.00083 -0.00282 1.22790 A13 1.15998 0.00262 0.00295 0.00067 0.00361 1.16358 A14 1.89280 -0.00303 -0.00252 -0.00006 -0.00261 1.89019 A15 1.52253 0.00035 -0.00445 -0.00145 -0.00588 1.51666 A16 1.54240 0.00175 0.00624 0.00072 0.00695 1.54936 A17 1.97674 0.00033 0.00169 -0.00050 0.00119 1.97793 A18 2.14434 -0.00028 -0.00069 0.00086 0.00017 2.14451 A19 2.12903 0.00019 -0.00103 -0.00019 -0.00120 2.12782 A20 1.22473 0.00291 0.00201 0.00004 0.00204 1.22677 A21 2.11132 -0.00040 0.00005 -0.00041 -0.00036 2.11096 A22 2.11667 0.00079 0.00047 0.00027 0.00073 2.11740 A23 2.04246 -0.00038 -0.00061 0.00020 -0.00040 2.04206 A24 2.04205 -0.00023 -0.00058 0.00033 -0.00024 2.04181 A25 2.11717 0.00051 0.00049 -0.00004 0.00043 2.11760 A26 2.11102 -0.00028 0.00007 -0.00033 -0.00025 2.11078 A27 1.56017 0.00181 -0.00165 -0.00030 -0.00194 1.55823 A28 1.50417 0.00057 -0.00046 -0.00002 -0.00048 1.50370 A29 2.14480 -0.00017 -0.00134 0.00046 -0.00088 2.14392 A30 2.12798 0.00029 -0.00046 -0.00023 -0.00067 2.12731 A31 1.97607 0.00021 0.00152 -0.00003 0.00148 1.97756 A32 1.22110 0.00345 -0.00285 0.00050 -0.00236 1.21873 D1 1.47545 -0.00030 -0.00003 -0.00093 -0.00095 1.47449 D2 -1.93810 0.00149 -0.00155 -0.00032 -0.00186 -1.93995 D3 2.85530 0.00165 -0.00303 0.00042 -0.00260 2.85270 D4 0.00494 -0.00002 -0.00306 -0.00055 -0.00361 0.00133 D5 -1.25341 -0.00107 -0.00367 -0.00012 -0.00379 -1.25720 D6 0.00683 -0.00016 -0.00101 -0.00030 -0.00131 0.00553 D7 -2.84352 -0.00183 -0.00104 -0.00127 -0.00232 -2.84584 D8 2.18132 -0.00288 -0.00165 -0.00083 -0.00250 2.17881 D9 -2.16310 0.00280 -0.00396 -0.00039 -0.00435 -2.16745 D10 1.26973 0.00113 -0.00399 -0.00136 -0.00536 1.26437 D11 0.01138 0.00008 -0.00460 -0.00092 -0.00555 0.00584 D12 -2.15247 -0.00076 0.00807 0.00043 0.00852 -2.14395 D13 2.02191 -0.00090 0.00586 0.00053 0.00639 2.02829 D14 1.93114 -0.00063 0.00438 0.00082 0.00520 1.93634 D15 -2.22181 -0.00052 0.00413 0.00062 0.00472 -2.21708 D16 1.94112 -0.00138 -0.00005 -0.00058 -0.00065 1.94047 D17 -1.47031 0.00025 0.00007 0.00028 0.00035 -1.46997 D18 -0.10249 0.00001 -0.00403 -0.00102 -0.00504 -0.10753 D19 -2.04830 0.00074 0.00631 0.00198 0.00830 -2.04001 D20 0.22190 0.00018 0.00861 0.00226 0.01086 0.23276 D21 2.11811 0.00061 0.00788 0.00236 0.01026 2.12837 D22 0.21231 0.00014 0.00840 0.00226 0.01067 0.22297 D23 2.19533 0.00033 0.00846 0.00123 0.00970 2.20503 D24 -1.95623 0.00036 0.00724 0.00108 0.00832 -1.94790 D25 -0.09615 0.00002 -0.00392 -0.00103 -0.00496 -0.10111 D26 -1.75510 0.00090 0.00173 0.00085 0.00256 -1.75253 D27 1.65552 -0.00006 0.00191 0.00023 0.00211 1.65763 D28 -1.47417 -0.00140 -0.00109 0.00005 -0.00105 -1.47522 D29 1.49159 -0.00133 -0.00179 0.00051 -0.00130 1.49030 D30 2.87149 0.00114 -0.00213 -0.00055 -0.00267 2.86882 D31 -0.44593 0.00122 -0.00283 -0.00009 -0.00292 -0.44885 D32 0.02192 0.00010 -0.00234 -0.00119 -0.00354 0.01838 D33 2.98768 0.00017 -0.00304 -0.00073 -0.00379 2.98390 D34 -2.96696 -0.00007 0.00091 -0.00070 0.00022 -2.96674 D35 0.00402 -0.00008 0.00083 -0.00099 -0.00016 0.00387 D36 0.00546 -0.00001 0.00029 -0.00032 -0.00003 0.00543 D37 2.97644 -0.00001 0.00021 -0.00061 -0.00040 2.97604 D38 -1.50126 0.00171 0.00082 0.00091 0.00175 -1.49951 D39 0.45220 -0.00153 0.00330 0.00023 0.00354 0.45573 D40 -2.98689 -0.00008 0.00237 0.00111 0.00348 -2.98341 D41 1.46301 0.00171 0.00067 0.00068 0.00136 1.46437 D42 -2.86672 -0.00153 0.00315 0.00000 0.00315 -2.86357 D43 -0.02262 -0.00008 0.00222 0.00088 0.00310 -0.01952 D44 -1.66511 0.00050 -0.00242 0.00029 -0.00213 -1.66724 D45 1.75062 -0.00085 -0.00130 -0.00048 -0.00178 1.74884 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.019501 0.001800 NO RMS Displacement 0.004756 0.001200 NO Predicted change in Energy=-4.836853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085159 2.415509 2.016926 2 1 0 -2.733890 3.393473 1.713066 3 1 0 -4.034836 2.428203 2.537472 4 6 0 -2.266639 1.332846 2.046016 5 1 0 -2.530566 0.432641 2.587300 6 1 0 -1.222187 1.393025 1.768274 7 6 0 -2.534366 0.145730 0.213241 8 1 0 -2.047900 1.006222 -0.234774 9 1 0 -1.865909 -0.689660 0.372086 10 6 0 -3.883949 0.004492 0.261791 11 1 0 -4.338953 -0.961371 0.481190 12 6 0 -4.756877 1.148136 0.240670 13 1 0 -5.811395 0.969428 0.450715 14 6 0 -4.263989 2.411387 0.166917 15 1 0 -3.301796 2.642606 -0.278742 16 1 0 -4.896258 3.279873 0.294753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082652 0.000000 3 H 1.083059 1.817650 0.000000 4 C 1.357564 2.139010 2.137255 0.000000 5 H 2.136507 3.093889 2.499516 1.083058 0.000000 6 H 2.139618 2.508005 3.094230 1.082424 1.817965 7 C 2.951025 3.582893 3.586523 2.199997 2.391336 8 H 2.851692 3.156522 3.695307 2.314419 2.919942 9 H 3.719428 4.384472 4.371981 2.655779 2.570701 10 C 3.087324 3.861869 3.328043 2.750214 2.724509 11 H 3.915840 4.801918 3.976179 3.465054 3.106321 12 C 2.748811 3.361840 2.726759 3.081344 3.312864 13 H 3.460712 4.115891 3.104632 3.904146 3.951831 14 C 2.193670 2.386686 2.381664 2.946807 3.574694 15 H 2.317023 2.203093 2.917940 2.862083 3.700396 16 H 2.644444 2.588503 2.548956 3.711163 4.354193 6 7 8 9 10 6 H 0.000000 7 C 2.386564 0.000000 8 H 2.200823 1.085271 0.000000 9 H 2.588687 1.081639 1.810363 0.000000 10 C 3.358943 1.357822 2.149679 2.136937 0.000000 11 H 4.112664 2.134012 3.103700 2.490317 1.089980 12 C 3.858443 2.438263 2.754042 3.428186 1.438878 13 H 4.793352 3.387299 3.825590 4.280843 2.163756 14 C 3.585243 2.850779 2.654599 3.925477 2.438559 15 H 3.174351 2.658079 2.062024 3.686373 2.755126 16 H 4.385232 3.925306 3.682802 4.994616 3.428407 11 12 13 14 15 11 H 0.000000 12 C 2.163916 0.000000 13 H 2.428374 1.089983 0.000000 14 C 3.388197 1.358006 2.134069 0.000000 15 H 3.826466 2.149532 3.103178 1.085306 0.000000 16 H 4.281764 2.136973 2.489971 1.081839 1.810335 16 16 H 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 -1.511113 0.647410 -0.249027 2 1 0 -1.986441 1.206379 0.547059 3 1 0 -1.311213 1.229282 -1.140363 4 6 0 -1.480121 -0.709773 -0.257532 5 1 0 -1.249038 -1.269414 -1.155539 6 1 0 -1.929741 -1.300927 0.529883 7 6 0 0.453976 -1.416704 0.516745 8 1 0 0.052153 -1.029060 1.447380 9 1 0 0.366829 -2.491099 0.427167 10 6 0 1.269825 -0.692780 -0.291961 11 1 0 1.854810 -1.175300 -1.074919 12 6 0 1.235563 0.745688 -0.294618 13 1 0 1.792797 1.252270 -1.082607 14 6 0 0.389209 1.433338 0.514705 15 1 0 0.014986 1.032625 1.451334 16 1 0 0.250817 2.502165 0.420728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3443373 3.7796748 2.4081539 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 143.6875147703 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000106 -0.000770 Ang= -0.09 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(RPM6) = 0.108926695670 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.010764710 0.000126106 0.016835222 2 1 -0.000013775 -0.000053461 -0.000051501 3 1 -0.000021275 -0.000061781 -0.000003020 4 6 0.002375241 0.010651613 0.016550091 5 1 0.000058424 -0.000049663 -0.000090457 6 1 -0.000050759 -0.000008902 -0.000086828 7 6 -0.002544367 -0.010415860 -0.016372693 8 1 0.000067778 -0.000178669 -0.000074241 9 1 0.000042205 -0.000034755 0.000070429 10 6 0.000008521 0.000115490 -0.000019274 11 1 0.000020324 -0.000058238 0.000006451 12 6 0.000084819 -0.000056899 0.000034952 13 1 -0.000052504 0.000032232 -0.000023845 14 6 -0.010672319 -0.000098093 -0.016881671 15 1 -0.000025543 0.000057827 0.000127041 16 1 -0.000041480 0.000033053 -0.000020657 ------------------------------------------------------------------- Cartesian Forces: Max 0.016881671 RMS 0.005727115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010467403 RMS 0.002011293 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -7.10D-06 DEPred=-4.84D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 4.0363D+00 1.2019D-01 Trust test= 1.47D+00 RLast= 4.01D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.01038 0.01556 0.02102 0.02332 Eigenvalues --- 0.02583 0.02870 0.03061 0.03705 0.03963 Eigenvalues --- 0.04136 0.04671 0.05342 0.07547 0.08137 Eigenvalues --- 0.08783 0.09567 0.10056 0.10784 0.11531 Eigenvalues --- 0.12168 0.12224 0.14200 0.15715 0.16380 Eigenvalues --- 0.18403 0.29806 0.30511 0.31492 0.34003 Eigenvalues --- 0.34270 0.34526 0.35773 0.35824 0.35943 Eigenvalues --- 0.35974 0.39699 0.53047 0.55188 0.80214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.29069570D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75962 -0.97043 0.19155 0.08187 -0.06261 Iteration 1 RMS(Cart)= 0.00222363 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04592 -0.00004 -0.00026 0.00009 -0.00016 2.04575 R2 2.04668 -0.00001 0.00027 -0.00004 0.00024 2.04692 R3 2.56542 -0.00119 -0.00027 0.00025 -0.00002 2.56541 R4 4.14544 0.01047 0.00000 0.00000 0.00000 4.14544 R5 4.37854 0.00385 0.00156 -0.00112 0.00044 4.37898 R6 4.50069 0.00492 0.00287 -0.00011 0.00276 4.50346 R7 5.51411 -0.00067 0.00402 -0.00111 0.00291 5.51702 R8 2.04668 -0.00013 0.00002 -0.00005 -0.00003 2.04665 R9 2.04549 -0.00003 -0.00014 0.00008 -0.00007 2.04542 R10 4.15739 0.00955 0.00000 0.00000 0.00001 4.15740 R11 4.37362 0.00412 -0.00118 0.00061 -0.00057 4.37304 R12 4.51897 0.00481 -0.00317 -0.00059 -0.00376 4.51521 R13 2.05086 0.00058 -0.00026 -0.00018 -0.00044 2.05042 R14 2.04400 0.00006 0.00014 0.00012 0.00027 2.04427 R15 2.56591 0.00069 0.00017 -0.00024 -0.00007 2.56584 R16 2.05976 0.00004 0.00037 -0.00008 0.00030 2.06006 R17 2.71909 0.00116 -0.00057 0.00021 -0.00036 2.71872 R18 2.05977 0.00004 0.00036 -0.00010 0.00026 2.06003 R19 2.56626 0.00049 0.00019 -0.00012 0.00007 2.56633 R20 2.05093 0.00076 -0.00006 -0.00010 -0.00016 2.05077 R21 2.04438 0.00005 0.00005 0.00010 0.00015 2.04453 A1 1.99194 -0.00049 -0.00011 0.00016 0.00005 1.99199 A2 2.13032 0.00027 0.00057 -0.00026 0.00030 2.13062 A3 1.22784 0.00071 -0.00045 -0.00040 -0.00085 1.22699 A4 2.12672 0.00067 -0.00044 0.00021 -0.00022 2.12650 A5 1.72720 0.00052 -0.00093 -0.00009 -0.00102 1.72619 A6 1.16571 0.00298 -0.00126 0.00005 -0.00121 1.16449 A7 2.12544 0.00048 0.00019 0.00040 0.00060 2.12604 A8 2.13169 0.00023 0.00018 -0.00033 -0.00015 2.13154 A9 1.71976 0.00034 0.00242 0.00051 0.00293 1.72269 A10 1.99280 -0.00031 -0.00015 -0.00002 -0.00017 1.99263 A11 1.98040 -0.00248 -0.00213 -0.00052 -0.00265 1.97775 A12 1.22790 0.00072 -0.00149 -0.00047 -0.00196 1.22594 A13 1.16358 0.00258 0.00139 0.00026 0.00165 1.16523 A14 1.89019 -0.00299 -0.00071 0.00027 -0.00044 1.88974 A15 1.51666 0.00040 -0.00199 -0.00084 -0.00283 1.51383 A16 1.54936 0.00167 0.00248 0.00031 0.00278 1.55214 A17 1.97793 0.00025 0.00002 -0.00023 -0.00020 1.97773 A18 2.14451 -0.00025 0.00059 0.00026 0.00085 2.14537 A19 2.12782 0.00023 -0.00066 0.00002 -0.00064 2.12718 A20 1.22677 0.00286 0.00053 -0.00025 0.00028 1.22705 A21 2.11096 -0.00042 -0.00048 -0.00026 -0.00074 2.11023 A22 2.11740 0.00077 0.00055 0.00006 0.00061 2.11802 A23 2.04206 -0.00033 -0.00003 0.00015 0.00011 2.04217 A24 2.04181 -0.00020 0.00008 0.00011 0.00019 2.04200 A25 2.11760 0.00050 0.00035 0.00012 0.00047 2.11807 A26 2.11078 -0.00029 -0.00042 -0.00022 -0.00064 2.11014 A27 1.55823 0.00176 -0.00086 -0.00010 -0.00097 1.55726 A28 1.50370 0.00061 0.00052 0.00021 0.00073 1.50442 A29 2.14392 -0.00014 -0.00001 0.00045 0.00044 2.14436 A30 2.12731 0.00033 -0.00054 -0.00008 -0.00062 2.12670 A31 1.97756 0.00015 0.00040 -0.00024 0.00015 1.97771 A32 1.21873 0.00342 -0.00068 0.00050 -0.00018 1.21855 D1 1.47449 -0.00028 -0.00106 -0.00026 -0.00132 1.47318 D2 -1.93995 0.00149 -0.00087 0.00012 -0.00074 -1.94070 D3 2.85270 0.00165 -0.00041 -0.00002 -0.00043 2.85227 D4 0.00133 0.00000 -0.00133 -0.00025 -0.00158 -0.00025 D5 -1.25720 -0.00105 -0.00104 -0.00002 -0.00106 -1.25826 D6 0.00553 -0.00016 -0.00050 -0.00050 -0.00100 0.00453 D7 -2.84584 -0.00181 -0.00142 -0.00074 -0.00215 -2.84800 D8 2.17881 -0.00286 -0.00113 -0.00051 -0.00163 2.17718 D9 -2.16745 0.00279 -0.00153 -0.00053 -0.00206 -2.16951 D10 1.26437 0.00114 -0.00244 -0.00077 -0.00322 1.26115 D11 0.00584 0.00009 -0.00215 -0.00054 -0.00270 0.00314 D12 -2.14395 -0.00082 0.00290 -0.00034 0.00257 -2.14138 D13 2.02829 -0.00091 0.00199 -0.00010 0.00189 2.03019 D14 1.93634 -0.00062 0.00210 0.00010 0.00221 1.93855 D15 -2.21708 -0.00048 0.00163 0.00002 0.00163 -2.21545 D16 1.94047 -0.00139 -0.00046 0.00005 -0.00041 1.94006 D17 -1.46997 0.00022 0.00044 0.00021 0.00065 -1.46932 D18 -0.10753 0.00003 -0.00210 -0.00053 -0.00263 -0.11016 D19 -2.04001 0.00072 0.00386 0.00065 0.00450 -2.03550 D20 0.23276 0.00014 0.00457 0.00120 0.00578 0.23854 D21 2.12837 0.00061 0.00440 0.00114 0.00554 2.13391 D22 0.22297 0.00011 0.00453 0.00124 0.00578 0.22875 D23 2.20503 0.00026 0.00385 0.00074 0.00458 2.20960 D24 -1.94790 0.00034 0.00309 0.00078 0.00388 -1.94403 D25 -0.10111 0.00004 -0.00210 -0.00056 -0.00266 -0.10376 D26 -1.75253 0.00086 0.00051 0.00036 0.00087 -1.75167 D27 1.65763 -0.00010 0.00082 0.00015 0.00097 1.65860 D28 -1.47522 -0.00137 -0.00065 0.00063 -0.00002 -1.47523 D29 1.49030 -0.00128 -0.00036 0.00028 -0.00008 1.49022 D30 2.86882 0.00117 -0.00161 0.00003 -0.00158 2.86724 D31 -0.44885 0.00127 -0.00133 -0.00031 -0.00164 -0.45049 D32 0.01838 0.00013 -0.00140 -0.00017 -0.00156 0.01682 D33 2.98390 0.00023 -0.00111 -0.00051 -0.00162 2.98227 D34 -2.96674 -0.00009 -0.00051 -0.00052 -0.00102 -2.96777 D35 0.00387 -0.00007 -0.00050 -0.00042 -0.00091 0.00296 D36 0.00543 -0.00001 -0.00028 -0.00089 -0.00117 0.00426 D37 2.97604 0.00000 -0.00027 -0.00079 -0.00105 2.97499 D38 -1.49951 0.00165 0.00119 0.00020 0.00140 -1.49811 D39 0.45573 -0.00159 0.00164 -0.00048 0.00117 0.45690 D40 -2.98341 -0.00015 0.00109 0.00002 0.00111 -2.98230 D41 1.46437 0.00168 0.00126 0.00034 0.00161 1.46598 D42 -2.86357 -0.00156 0.00171 -0.00034 0.00137 -2.86220 D43 -0.01952 -0.00012 0.00116 0.00015 0.00131 -0.01821 D44 -1.66724 0.00054 -0.00058 0.00045 -0.00014 -1.66737 D45 1.74884 -0.00082 0.00007 -0.00002 0.00005 1.74889 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008751 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-1.352287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086005 2.415013 2.017777 2 1 0 -2.737432 3.393992 1.714388 3 1 0 -4.035448 2.424903 2.539071 4 6 0 -2.265206 1.334043 2.045122 5 1 0 -2.525935 0.432745 2.586105 6 1 0 -1.221585 1.396475 1.764901 7 6 0 -2.534784 0.144428 0.214233 8 1 0 -2.046176 1.002937 -0.234687 9 1 0 -1.867906 -0.691949 0.375457 10 6 0 -3.884540 0.004841 0.261752 11 1 0 -4.340220 -0.960857 0.481251 12 6 0 -4.756653 1.148845 0.239614 13 1 0 -5.811781 0.970866 0.447934 14 6 0 -4.263502 2.412093 0.166916 15 1 0 -3.301240 2.643898 -0.278080 16 1 0 -4.896253 3.280269 0.295150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082566 0.000000 3 H 1.083184 1.817714 0.000000 4 C 1.357555 2.139106 2.137222 0.000000 5 H 2.136835 3.094125 2.499907 1.083042 0.000000 6 H 2.139493 2.508072 3.094323 1.082390 1.817823 7 C 2.951639 3.584856 3.585726 2.200002 2.389347 8 H 2.854610 3.161309 3.697692 2.314115 2.917559 9 H 3.719436 4.386768 4.369696 2.655235 2.566107 10 C 3.087104 3.861652 3.326508 2.751259 2.726082 11 H 3.915415 4.801487 3.973775 3.466690 3.108724 12 C 2.748838 3.360491 2.726897 3.082444 3.315859 13 H 3.461188 4.114251 3.105227 3.906545 3.957035 14 C 2.193671 2.384886 2.383126 2.946699 3.576231 15 H 2.317256 2.202373 2.919480 2.861180 3.700520 16 H 2.644448 2.586054 2.551042 3.711146 4.356062 6 7 8 9 10 6 H 0.000000 7 C 2.386773 0.000000 8 H 2.198448 1.085036 0.000000 9 H 2.590329 1.081780 1.810164 0.000000 10 C 3.359677 1.357786 2.149936 2.136647 0.000000 11 H 4.114688 2.133671 3.103497 2.489145 1.090137 12 C 3.858048 2.438482 2.755528 3.428096 1.438686 13 H 4.794314 3.387672 3.827111 4.280696 2.163822 14 C 3.583057 2.851843 2.657732 3.926506 2.438743 15 H 3.170931 2.660296 2.066355 3.689097 2.756135 16 H 4.383154 3.926395 3.686450 4.995584 3.428281 11 12 13 14 15 11 H 0.000000 12 C 2.163943 0.000000 13 H 2.428612 1.090123 0.000000 14 C 3.388435 1.358042 2.133840 0.000000 15 H 3.827574 2.149748 3.103054 1.085220 0.000000 16 H 4.281467 2.136713 2.488951 1.081919 1.810422 16 16 H 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 -1.510225 0.648870 -0.250608 2 1 0 -1.984322 1.210856 0.543968 3 1 0 -1.308957 1.228059 -1.143536 4 6 0 -1.481534 -0.708372 -0.255745 5 1 0 -1.252040 -1.271186 -1.152156 6 1 0 -1.930773 -1.296624 0.534009 7 6 0 0.452842 -1.417948 0.515421 8 1 0 0.051626 -1.032643 1.447017 9 1 0 0.364485 -2.492143 0.422968 10 6 0 1.269446 -0.693490 -0.291982 11 1 0 1.854278 -1.176137 -1.075194 12 6 0 1.236604 0.744820 -0.293497 13 1 0 1.795534 1.251759 -1.080248 14 6 0 0.390000 1.433202 0.515003 15 1 0 0.014548 1.033374 1.451420 16 1 0 0.252820 2.502193 0.420194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3436583 3.7795154 2.4071695 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 143.6810691974 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000048 0.000459 Ang= -0.05 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(RPM6) = 0.108924554584 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 0.010678846 0.000042622 0.016840451 2 1 0.000024693 -0.000018522 -0.000029608 3 1 0.000029997 -0.000052370 -0.000031272 4 6 0.002361930 0.010647325 0.016481779 5 1 0.000027237 -0.000012859 -0.000045137 6 1 -0.000013159 0.000014808 -0.000051239 7 6 -0.002494059 -0.010530529 -0.016338406 8 1 0.000049458 -0.000079096 -0.000092650 9 1 0.000036607 -0.000006824 0.000022891 10 6 0.000011306 -0.000009285 -0.000010387 11 1 0.000003118 0.000006208 0.000015162 12 6 -0.000009713 0.000038574 0.000020890 13 1 0.000006690 0.000004636 -0.000000607 14 6 -0.010697045 -0.000117446 -0.016871381 15 1 -0.000007195 0.000037679 0.000136867 16 1 -0.000008713 0.000035078 -0.000047354 ------------------------------------------------------------------- Cartesian Forces: Max 0.016871381 RMS 0.005721727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010467698 RMS 0.002011051 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.14D-06 DEPred=-1.35D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 4.0363D+00 5.4304D-02 Trust test= 1.58D+00 RLast= 1.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00367 0.00968 0.01239 0.02125 0.02369 Eigenvalues --- 0.02595 0.02949 0.03057 0.03696 0.03815 Eigenvalues --- 0.03953 0.04175 0.05404 0.07468 0.07785 Eigenvalues --- 0.08174 0.09556 0.10015 0.10536 0.11512 Eigenvalues --- 0.12136 0.12267 0.14194 0.15714 0.16264 Eigenvalues --- 0.18409 0.30051 0.30448 0.31376 0.33792 Eigenvalues --- 0.34246 0.34395 0.35571 0.35779 0.35939 Eigenvalues --- 0.35997 0.39392 0.53054 0.55275 0.79439 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27044317D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88703 -1.01737 0.06349 0.13225 -0.06541 Iteration 1 RMS(Cart)= 0.00142712 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04575 0.00000 -0.00018 0.00010 -0.00008 2.04567 R2 2.04692 -0.00006 0.00014 -0.00018 -0.00004 2.04688 R3 2.56541 -0.00124 -0.00002 -0.00010 -0.00012 2.56529 R4 4.14544 0.01047 0.00000 0.00000 0.00000 4.14544 R5 4.37898 0.00386 -0.00054 -0.00081 -0.00135 4.37763 R6 4.50346 0.00490 0.00088 0.00023 0.00111 4.50456 R7 5.51702 -0.00069 0.00043 -0.00055 -0.00013 5.51689 R8 2.04665 -0.00013 -0.00005 -0.00006 -0.00011 2.04654 R9 2.04542 0.00000 -0.00013 0.00011 -0.00002 2.04540 R10 4.15740 0.00955 0.00001 0.00000 0.00000 4.15740 R11 4.37304 0.00413 0.00003 0.00098 0.00100 4.37404 R12 4.51521 0.00483 -0.00218 0.00006 -0.00212 4.51309 R13 2.05042 0.00064 -0.00038 0.00009 -0.00029 2.05013 R14 2.04427 0.00003 0.00028 -0.00001 0.00028 2.04455 R15 2.56584 0.00073 -0.00016 0.00012 -0.00004 2.56581 R16 2.06006 0.00000 0.00021 -0.00008 0.00013 2.06019 R17 2.71872 0.00120 -0.00018 0.00002 -0.00016 2.71856 R18 2.06003 -0.00001 0.00019 -0.00010 0.00010 2.06013 R19 2.56633 0.00047 -0.00006 -0.00002 -0.00008 2.56625 R20 2.05077 0.00078 -0.00015 -0.00004 -0.00018 2.05059 R21 2.04453 0.00003 0.00022 -0.00002 0.00021 2.04474 A1 1.99199 -0.00049 0.00038 0.00010 0.00047 1.99246 A2 2.13062 0.00023 0.00006 -0.00023 -0.00017 2.13045 A3 1.22699 0.00073 -0.00077 -0.00018 -0.00095 1.22604 A4 2.12650 0.00070 -0.00026 0.00014 -0.00011 2.12639 A5 1.72619 0.00050 -0.00033 -0.00017 -0.00050 1.72569 A6 1.16449 0.00299 -0.00039 -0.00009 -0.00048 1.16401 A7 2.12604 0.00049 0.00029 0.00015 0.00044 2.12648 A8 2.13154 0.00020 -0.00012 -0.00022 -0.00035 2.13119 A9 1.72269 0.00031 0.00159 0.00014 0.00173 1.72442 A10 1.99263 -0.00030 0.00005 0.00007 0.00012 1.99275 A11 1.97775 -0.00245 -0.00158 -0.00007 -0.00164 1.97611 A12 1.22594 0.00074 -0.00115 -0.00019 -0.00134 1.22460 A13 1.16523 0.00257 0.00096 -0.00002 0.00093 1.16616 A14 1.88974 -0.00300 -0.00005 0.00041 0.00036 1.89011 A15 1.51383 0.00043 -0.00131 -0.00051 -0.00183 1.51200 A16 1.55214 0.00165 0.00111 0.00018 0.00129 1.55343 A17 1.97773 0.00025 -0.00054 -0.00006 -0.00061 1.97712 A18 2.14537 -0.00026 0.00081 0.00002 0.00083 2.14619 A19 2.12718 0.00025 -0.00025 0.00002 -0.00024 2.12694 A20 1.22705 0.00285 0.00002 -0.00043 -0.00041 1.22664 A21 2.11023 -0.00036 -0.00059 0.00024 -0.00034 2.10988 A22 2.11802 0.00073 0.00036 -0.00005 0.00031 2.11833 A23 2.04217 -0.00036 0.00024 -0.00023 0.00001 2.04219 A24 2.04200 -0.00022 0.00028 -0.00014 0.00013 2.04214 A25 2.11807 0.00047 0.00028 -0.00009 0.00018 2.11826 A26 2.11014 -0.00024 -0.00052 0.00021 -0.00031 2.10983 A27 1.55726 0.00176 -0.00083 -0.00002 -0.00086 1.55641 A28 1.50442 0.00062 0.00097 0.00023 0.00120 1.50562 A29 2.14436 -0.00014 0.00063 0.00015 0.00077 2.14514 A30 2.12670 0.00034 -0.00037 0.00008 -0.00029 2.12641 A31 1.97771 0.00013 -0.00024 -0.00016 -0.00040 1.97731 A32 1.21855 0.00342 0.00024 0.00036 0.00060 1.21915 D1 1.47318 -0.00026 -0.00100 -0.00012 -0.00112 1.47206 D2 -1.94070 0.00149 -0.00029 -0.00011 -0.00039 -1.94109 D3 2.85227 0.00162 0.00013 -0.00021 -0.00008 2.85219 D4 -0.00025 0.00000 -0.00080 -0.00021 -0.00101 -0.00127 D5 -1.25826 -0.00106 -0.00042 -0.00009 -0.00050 -1.25876 D6 0.00453 -0.00016 -0.00068 -0.00027 -0.00095 0.00357 D7 -2.84800 -0.00178 -0.00161 -0.00028 -0.00189 -2.84989 D8 2.17718 -0.00284 -0.00123 -0.00015 -0.00138 2.17580 D9 -2.16951 0.00278 -0.00098 -0.00051 -0.00149 -2.17100 D10 1.26115 0.00116 -0.00191 -0.00052 -0.00243 1.25872 D11 0.00314 0.00010 -0.00153 -0.00039 -0.00192 0.00122 D12 -2.14138 -0.00082 0.00095 0.00010 0.00104 -2.14034 D13 2.03019 -0.00088 0.00075 0.00028 0.00103 2.03121 D14 1.93855 -0.00061 0.00132 0.00021 0.00154 1.94008 D15 -2.21545 -0.00045 0.00096 0.00029 0.00125 -2.21420 D16 1.94006 -0.00138 -0.00038 0.00002 -0.00036 1.93970 D17 -1.46932 0.00019 0.00045 -0.00002 0.00043 -1.46888 D18 -0.11016 0.00004 -0.00144 -0.00023 -0.00167 -0.11183 D19 -2.03550 0.00068 0.00261 0.00030 0.00291 -2.03259 D20 0.23854 0.00011 0.00318 0.00054 0.00373 0.24226 D21 2.13391 0.00059 0.00322 0.00057 0.00380 2.13771 D22 0.22875 0.00008 0.00322 0.00057 0.00380 0.23255 D23 2.20960 0.00023 0.00220 0.00037 0.00257 2.21218 D24 -1.94403 0.00033 0.00193 0.00040 0.00233 -1.94169 D25 -0.10376 0.00006 -0.00148 -0.00025 -0.00173 -0.10549 D26 -1.75167 0.00086 0.00026 0.00018 0.00043 -1.75124 D27 1.65860 -0.00011 0.00028 0.00029 0.00057 1.65916 D28 -1.47523 -0.00136 0.00022 0.00058 0.00080 -1.47443 D29 1.49022 -0.00127 0.00031 0.00035 0.00066 1.49088 D30 2.86724 0.00120 -0.00067 -0.00005 -0.00072 2.86653 D31 -0.45049 0.00129 -0.00058 -0.00027 -0.00085 -0.45135 D32 0.01682 0.00016 -0.00062 0.00009 -0.00053 0.01629 D33 2.98227 0.00025 -0.00053 -0.00014 -0.00067 2.98160 D34 -2.96777 -0.00009 -0.00094 -0.00032 -0.00126 -2.96903 D35 0.00296 -0.00007 -0.00077 -0.00050 -0.00127 0.00169 D36 0.00426 0.00000 -0.00093 -0.00050 -0.00143 0.00283 D37 2.97499 0.00002 -0.00076 -0.00068 -0.00144 2.97354 D38 -1.49811 0.00164 0.00078 0.00030 0.00108 -1.49703 D39 0.45690 -0.00161 0.00013 -0.00025 -0.00012 0.45678 D40 -2.98230 -0.00017 0.00013 0.00005 0.00018 -2.98212 D41 1.46598 0.00167 0.00104 0.00008 0.00112 1.46710 D42 -2.86220 -0.00158 0.00038 -0.00047 -0.00009 -2.86228 D43 -0.01821 -0.00014 0.00038 -0.00017 0.00022 -0.01799 D44 -1.66737 0.00054 0.00044 0.00022 0.00066 -1.66671 D45 1.74889 -0.00083 0.00047 -0.00009 0.00039 1.74927 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005343 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-6.271976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086674 2.414419 2.018355 2 1 0 -2.739487 3.393889 1.715112 3 1 0 -4.036075 2.422405 2.539719 4 6 0 -2.264444 1.334591 2.044637 5 1 0 -2.523108 0.432587 2.585316 6 1 0 -1.221391 1.398716 1.762731 7 6 0 -2.535069 0.143835 0.214642 8 1 0 -2.045106 1.000846 -0.235294 9 1 0 -1.868853 -0.692993 0.377252 10 6 0 -3.884900 0.005155 0.262096 11 1 0 -4.340917 -0.960267 0.482450 12 6 0 -4.756576 1.149364 0.238993 13 1 0 -5.812067 0.971850 0.446130 14 6 0 -4.263191 2.412509 0.166871 15 1 0 -3.300559 2.644973 -0.276742 16 1 0 -4.896251 3.280665 0.294635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082523 0.000000 3 H 1.083165 1.817937 0.000000 4 C 1.357491 2.138916 2.137083 0.000000 5 H 2.136986 3.094088 2.500104 1.082983 0.000000 6 H 2.139224 2.507509 3.094203 1.082378 1.817833 7 C 2.951813 3.585533 3.584812 2.200004 2.388225 8 H 2.856919 3.164318 3.699389 2.314644 2.916718 9 H 3.719182 4.387536 4.367930 2.654762 2.563304 10 C 3.086448 3.860926 3.324683 2.751496 2.726633 11 H 3.914158 4.800282 3.970863 3.466777 3.109103 12 C 2.748647 3.359385 2.726369 3.083079 3.317737 13 H 3.461309 4.113069 3.105056 3.907996 3.960325 14 C 2.193670 2.383659 2.383713 2.946676 3.577269 15 H 2.316543 2.200718 2.919413 2.859971 3.700062 16 H 2.645025 2.584996 2.552824 3.711619 4.357817 6 7 8 9 10 6 H 0.000000 7 C 2.386850 0.000000 8 H 2.197479 1.084884 0.000000 9 H 2.591140 1.081927 1.809797 0.000000 10 C 3.359792 1.357766 2.150265 2.136613 0.000000 11 H 4.115260 2.133507 3.103525 2.488695 1.090205 12 C 3.857653 2.438601 2.756642 3.428168 1.438599 13 H 4.794784 3.387907 3.828207 4.280815 2.163871 14 C 3.581493 2.852292 2.659780 3.926990 2.438755 15 H 3.167894 2.661414 2.069066 3.690461 2.756890 16 H 4.381967 3.926994 3.688825 4.996190 3.428244 11 12 13 14 15 11 H 0.000000 12 C 2.163929 0.000000 13 H 2.428719 1.090173 0.000000 14 C 3.388399 1.358000 2.133659 0.000000 15 H 3.828378 2.150073 3.103152 1.085123 0.000000 16 H 4.281259 2.136597 2.488432 1.082028 1.810196 16 16 H 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 -1.508583 0.651755 -0.251715 2 1 0 -1.981091 1.216000 0.542149 3 1 0 -1.305288 1.228937 -1.145459 4 6 0 -1.483305 -0.705497 -0.254731 5 1 0 -1.255585 -1.270669 -1.150039 6 1 0 -1.933117 -1.291043 0.536690 7 6 0 0.450191 -1.419178 0.514860 8 1 0 0.050339 -1.034970 1.447316 9 1 0 0.359361 -2.493186 0.420925 10 6 0 1.267918 -0.695674 -0.292229 11 1 0 1.851291 -1.179165 -1.076104 12 6 0 1.238255 0.742619 -0.292829 13 1 0 1.798986 1.248990 -1.078734 14 6 0 0.392560 1.432531 0.515248 15 1 0 0.014845 1.033788 1.451104 16 1 0 0.258033 2.501977 0.420526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431933 3.7798566 2.4069592 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 143.6803378779 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000022 0.000983 Ang= 0.11 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(RPM6) = 0.108923581983 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.010648450 0.000030555 0.016844360 2 1 0.000022053 0.000023567 0.000003552 3 1 0.000030235 -0.000021357 -0.000012760 4 6 0.002402366 0.010622650 0.016419625 5 1 0.000012511 -0.000010205 -0.000007556 6 1 0.000018654 0.000008000 -0.000016571 7 6 -0.002442773 -0.010657564 -0.016317052 8 1 0.000009255 0.000002036 -0.000091622 9 1 -0.000002284 0.000014631 0.000000474 10 6 0.000049977 -0.000067548 -0.000015620 11 1 -0.000003568 0.000030840 0.000011138 12 6 -0.000051600 0.000065124 0.000009639 13 1 0.000024772 -0.000012847 0.000004040 14 6 -0.010740999 -0.000031775 -0.016877077 15 1 0.000011684 -0.000003926 0.000091378 16 1 0.000011266 0.000007822 -0.000045949 ------------------------------------------------------------------- Cartesian Forces: Max 0.016877077 RMS 0.005721635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010484015 RMS 0.002014044 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -9.73D-07 DEPred=-6.27D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.18D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00351 0.00861 0.01174 0.02169 0.02345 Eigenvalues --- 0.02564 0.02841 0.02911 0.03316 0.03700 Eigenvalues --- 0.03808 0.04226 0.05305 0.06640 0.07706 Eigenvalues --- 0.08262 0.09570 0.09917 0.10224 0.11525 Eigenvalues --- 0.12126 0.12244 0.14196 0.15704 0.16513 Eigenvalues --- 0.18396 0.30014 0.30378 0.31414 0.33746 Eigenvalues --- 0.34277 0.34802 0.35776 0.35818 0.35937 Eigenvalues --- 0.36125 0.39499 0.53040 0.55555 0.79202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.26509715D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90488 -1.13384 0.08836 0.20519 -0.06458 Iteration 1 RMS(Cart)= 0.00088185 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04567 0.00003 0.00002 0.00006 0.00009 2.04576 R2 2.04688 -0.00007 -0.00013 -0.00002 -0.00014 2.04674 R3 2.56529 -0.00117 -0.00005 0.00007 0.00002 2.56531 R4 4.14544 0.01048 0.00000 0.00000 0.00000 4.14543 R5 4.37763 0.00388 -0.00116 -0.00054 -0.00171 4.37593 R6 4.50456 0.00490 0.00038 0.00017 0.00055 4.50512 R7 5.51689 -0.00067 -0.00061 -0.00030 -0.00091 5.51598 R8 2.04654 -0.00011 -0.00011 0.00003 -0.00008 2.04646 R9 2.04540 0.00002 0.00003 0.00006 0.00009 2.04549 R10 4.15740 0.00956 0.00000 0.00000 0.00000 4.15740 R11 4.37404 0.00413 0.00073 0.00073 0.00146 4.37550 R12 4.51309 0.00485 -0.00110 0.00011 -0.00099 4.51210 R13 2.05013 0.00069 -0.00011 0.00009 -0.00002 2.05011 R14 2.04455 -0.00001 0.00015 -0.00008 0.00007 2.04462 R15 2.56581 0.00072 -0.00005 -0.00005 -0.00010 2.56570 R16 2.06019 -0.00002 -0.00003 -0.00002 -0.00005 2.06014 R17 2.71856 0.00124 0.00007 0.00006 0.00014 2.71870 R18 2.06013 -0.00002 -0.00005 0.00000 -0.00005 2.06008 R19 2.56625 0.00049 -0.00012 0.00003 -0.00009 2.56615 R20 2.05059 0.00080 -0.00010 0.00001 -0.00008 2.05050 R21 2.04474 -0.00001 0.00013 -0.00006 0.00007 2.04481 A1 1.99246 -0.00051 0.00039 -0.00009 0.00030 1.99276 A2 2.13045 0.00024 -0.00032 0.00008 -0.00024 2.13021 A3 1.22604 0.00075 -0.00040 0.00003 -0.00036 1.22567 A4 2.12639 0.00071 0.00004 0.00000 0.00004 2.12642 A5 1.72569 0.00049 -0.00041 -0.00011 -0.00052 1.72517 A6 1.16401 0.00299 -0.00016 -0.00007 -0.00024 1.16377 A7 2.12648 0.00049 0.00029 0.00001 0.00030 2.12679 A8 2.13119 0.00021 -0.00035 0.00005 -0.00030 2.13089 A9 1.72442 0.00029 0.00075 0.00003 0.00078 1.72520 A10 1.99275 -0.00031 0.00015 -0.00007 0.00009 1.99283 A11 1.97611 -0.00243 -0.00082 0.00001 -0.00081 1.97529 A12 1.22460 0.00076 -0.00053 -0.00003 -0.00055 1.22405 A13 1.16616 0.00257 0.00048 -0.00004 0.00043 1.16660 A14 1.89011 -0.00301 0.00030 0.00035 0.00066 1.89076 A15 1.51200 0.00044 -0.00084 -0.00015 -0.00098 1.51102 A16 1.55343 0.00166 0.00039 0.00008 0.00047 1.55390 A17 1.97712 0.00027 -0.00046 0.00016 -0.00031 1.97681 A18 2.14619 -0.00028 0.00041 -0.00020 0.00022 2.14641 A19 2.12694 0.00024 0.00007 -0.00004 0.00003 2.12697 A20 1.22664 0.00286 -0.00031 -0.00032 -0.00064 1.22600 A21 2.10988 -0.00034 -0.00004 0.00007 0.00003 2.10992 A22 2.11833 0.00073 0.00002 0.00003 0.00004 2.11837 A23 2.04219 -0.00037 -0.00001 -0.00010 -0.00011 2.04208 A24 2.04214 -0.00025 0.00006 -0.00011 -0.00005 2.04209 A25 2.11826 0.00048 -0.00002 0.00002 0.00000 2.11825 A26 2.10983 -0.00022 -0.00004 0.00010 0.00006 2.10989 A27 1.55641 0.00177 -0.00068 0.00006 -0.00062 1.55579 A28 1.50562 0.00061 0.00090 0.00033 0.00123 1.50686 A29 2.14514 -0.00017 0.00054 -0.00011 0.00043 2.14557 A30 2.12641 0.00036 0.00000 0.00005 0.00005 2.12646 A31 1.97731 0.00014 -0.00043 0.00004 -0.00039 1.97692 A32 1.21915 0.00342 0.00051 0.00024 0.00075 1.21990 D1 1.47206 -0.00024 -0.00046 0.00000 -0.00046 1.47160 D2 -1.94109 0.00149 -0.00009 -0.00004 -0.00012 -1.94121 D3 2.85219 0.00161 -0.00010 -0.00021 -0.00030 2.85189 D4 -0.00127 0.00000 -0.00053 -0.00017 -0.00070 -0.00197 D5 -1.25876 -0.00107 -0.00037 -0.00016 -0.00053 -1.25929 D6 0.00357 -0.00016 -0.00062 -0.00013 -0.00076 0.00282 D7 -2.84989 -0.00177 -0.00105 -0.00010 -0.00115 -2.85104 D8 2.17580 -0.00283 -0.00090 -0.00008 -0.00098 2.17482 D9 -2.17100 0.00279 -0.00080 -0.00024 -0.00104 -2.17204 D10 1.25872 0.00118 -0.00123 -0.00020 -0.00143 1.25728 D11 0.00122 0.00011 -0.00107 -0.00019 -0.00126 -0.00004 D12 -2.14034 -0.00080 0.00045 0.00027 0.00072 -2.13962 D13 2.03121 -0.00086 0.00064 0.00016 0.00080 2.03201 D14 1.94008 -0.00063 0.00092 0.00004 0.00096 1.94104 D15 -2.21420 -0.00046 0.00093 0.00006 0.00099 -2.21321 D16 1.93970 -0.00138 -0.00022 0.00007 -0.00015 1.93955 D17 -1.46888 0.00018 0.00010 0.00005 0.00015 -1.46873 D18 -0.11183 0.00005 -0.00076 0.00000 -0.00075 -0.11259 D19 -2.03259 0.00066 0.00129 -0.00003 0.00126 -2.03133 D20 0.24226 0.00009 0.00171 0.00001 0.00171 0.24397 D21 2.13771 0.00057 0.00189 -0.00008 0.00182 2.13953 D22 0.23255 0.00005 0.00176 0.00005 0.00181 0.23436 D23 2.21218 0.00024 0.00101 0.00019 0.00120 2.21338 D24 -1.94169 0.00033 0.00110 0.00015 0.00125 -1.94044 D25 -0.10549 0.00008 -0.00080 -0.00001 -0.00081 -0.10630 D26 -1.75124 0.00085 0.00019 -0.00007 0.00013 -1.75111 D27 1.65916 -0.00011 0.00012 0.00025 0.00037 1.65953 D28 -1.47443 -0.00137 0.00082 0.00020 0.00102 -1.47341 D29 1.49088 -0.00127 0.00065 0.00014 0.00078 1.49166 D30 2.86653 0.00121 0.00008 -0.00023 -0.00015 2.86637 D31 -0.45135 0.00130 -0.00009 -0.00030 -0.00039 -0.45174 D32 0.01629 0.00017 0.00007 0.00008 0.00015 0.01644 D33 2.98160 0.00026 -0.00010 0.00002 -0.00008 2.98152 D34 -2.96903 -0.00008 -0.00071 -0.00038 -0.00108 -2.97011 D35 0.00169 -0.00006 -0.00076 -0.00030 -0.00106 0.00062 D36 0.00283 0.00000 -0.00088 -0.00042 -0.00130 0.00153 D37 2.97354 0.00003 -0.00093 -0.00035 -0.00128 2.97227 D38 -1.49703 0.00164 0.00037 0.00023 0.00060 -1.49642 D39 0.45678 -0.00161 -0.00067 -0.00011 -0.00078 0.45601 D40 -2.98212 -0.00017 -0.00027 -0.00019 -0.00046 -2.98258 D41 1.46710 0.00166 0.00032 0.00029 0.00061 1.46771 D42 -2.86228 -0.00158 -0.00071 -0.00005 -0.00077 -2.86305 D43 -0.01799 -0.00014 -0.00032 -0.00013 -0.00045 -0.01845 D44 -1.66671 0.00053 0.00069 0.00010 0.00080 -1.66591 D45 1.74927 -0.00083 0.00028 0.00017 0.00045 1.74973 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002995 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-1.600443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087210 2.413970 2.018772 2 1 0 -2.740612 3.393780 1.715796 3 1 0 -4.036602 2.420884 2.540012 4 6 0 -2.264127 1.334762 2.044371 5 1 0 -2.521523 0.432327 2.584853 6 1 0 -1.221350 1.400003 1.761525 7 6 0 -2.535267 0.143607 0.214714 8 1 0 -2.044974 0.999900 -0.236197 9 1 0 -1.869164 -0.693246 0.377906 10 6 0 -3.885068 0.005277 0.262503 11 1 0 -4.341287 -0.959788 0.483861 12 6 0 -4.756577 1.149691 0.238702 13 1 0 -5.812203 0.972326 0.445129 14 6 0 -4.262943 2.412697 0.166790 15 1 0 -3.299768 2.645307 -0.275458 16 1 0 -4.895992 3.281046 0.293624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082569 0.000000 3 H 1.083090 1.818090 0.000000 4 C 1.357502 2.138821 2.137051 0.000000 5 H 2.137138 3.094102 2.500367 1.082942 0.000000 6 H 2.139098 2.507069 3.094169 1.082424 1.817888 7 C 2.951917 3.585951 3.584273 2.200003 2.387699 8 H 2.858451 3.166205 3.700422 2.315416 2.916773 9 H 3.718987 4.387842 4.366955 2.654414 2.561855 10 C 3.085913 3.860544 3.323428 2.751369 2.726708 11 H 3.912915 4.799311 3.968569 3.466229 3.108647 12 C 2.748424 3.358848 2.725862 3.083342 3.318810 13 H 3.461254 4.112507 3.104774 3.908680 3.962145 14 C 2.193669 2.383157 2.384005 2.946611 3.577909 15 H 2.315640 2.199536 2.918931 2.858616 3.699233 16 H 2.645685 2.584753 2.554347 3.712122 4.359247 6 7 8 9 10 6 H 0.000000 7 C 2.386951 0.000000 8 H 2.197574 1.084871 0.000000 9 H 2.591477 1.081965 1.809633 0.000000 10 C 3.359720 1.357712 2.150331 2.136614 0.000000 11 H 4.115221 2.133454 3.103533 2.488707 1.090177 12 C 3.857392 2.438647 2.756948 3.428257 1.438673 13 H 4.794970 3.387946 3.828444 4.280912 2.163882 14 C 3.580504 2.852355 2.660410 3.927038 2.438774 15 H 3.165423 2.661435 2.069642 3.690454 2.757125 16 H 4.381330 3.927184 3.689532 4.996378 3.428353 11 12 13 14 15 11 H 0.000000 12 C 2.163902 0.000000 13 H 2.428613 1.090145 0.000000 14 C 3.388263 1.357950 2.133624 0.000000 15 H 3.828582 2.150237 3.103296 1.085079 0.000000 16 H 4.281188 2.136616 2.488491 1.082067 1.809958 16 16 H 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 -1.507531 0.653535 -0.252430 2 1 0 -1.979310 1.219027 0.541042 3 1 0 -1.302968 1.229576 -1.146530 4 6 0 -1.484271 -0.703766 -0.254168 5 1 0 -1.257682 -1.270380 -1.148801 6 1 0 -1.934532 -1.287640 0.538295 7 6 0 0.448641 -1.419798 0.514703 8 1 0 0.050092 -1.035789 1.447785 9 1 0 0.356176 -2.493665 0.420320 10 6 0 1.266823 -0.697098 -0.292554 11 1 0 1.848853 -1.180973 -1.077150 12 6 0 1.239198 0.741309 -0.292533 13 1 0 1.800999 1.247168 -1.077966 14 6 0 0.394170 1.432036 0.515460 15 1 0 0.014715 1.033548 1.450669 16 1 0 0.261472 2.501815 0.421470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3428912 3.7802080 2.4070727 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 143.6812641762 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000004 0.000602 Ang= 0.07 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(RPM6) = 0.108923236672 A.U. after 12 cycles NFock= 11 Conv=0.19D-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 0.010711083 0.000007086 0.016845655 2 1 0.000001028 0.000019247 0.000026040 3 1 0.000010894 -0.000005406 0.000012322 4 6 0.002423021 0.010663304 0.016382834 5 1 0.000000544 -0.000008023 0.000006333 6 1 0.000010443 -0.000002575 0.000008537 7 6 -0.002383562 -0.010697039 -0.016333341 8 1 -0.000010466 0.000026914 -0.000065393 9 1 -0.000015918 0.000013231 -0.000002566 10 6 -0.000000402 -0.000021946 -0.000008771 11 1 -0.000009114 0.000014411 0.000004782 12 6 -0.000021908 0.000017614 -0.000000181 13 1 0.000010998 -0.000011547 0.000001560 14 6 -0.010753608 0.000023935 -0.016891666 15 1 0.000016725 -0.000027097 0.000039881 16 1 0.000010240 -0.000012109 -0.000026026 ------------------------------------------------------------------- Cartesian Forces: Max 0.016891666 RMS 0.005727029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010502780 RMS 0.002016849 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -3.45D-07 DEPred=-1.60D-07 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.26D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00345 0.00812 0.01157 0.01962 0.02234 Eigenvalues --- 0.02505 0.02666 0.02832 0.03211 0.03700 Eigenvalues --- 0.03774 0.04241 0.04842 0.06377 0.07653 Eigenvalues --- 0.08320 0.09559 0.09919 0.10180 0.11515 Eigenvalues --- 0.12104 0.12165 0.14207 0.15698 0.16316 Eigenvalues --- 0.18394 0.29757 0.30400 0.31441 0.33950 Eigenvalues --- 0.34276 0.34487 0.35639 0.35780 0.35942 Eigenvalues --- 0.35994 0.39525 0.53066 0.55599 0.79526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.26410940D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99188 -1.28148 0.15373 0.20943 -0.07356 Iteration 1 RMS(Cart)= 0.00060171 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 0.00001 0.00013 -0.00005 0.00008 2.04583 R2 2.04674 -0.00005 -0.00013 0.00005 -0.00009 2.04666 R3 2.56531 -0.00119 0.00004 -0.00003 0.00001 2.56531 R4 4.14543 0.01050 0.00000 0.00000 0.00000 4.14544 R5 4.37593 0.00390 -0.00096 -0.00030 -0.00127 4.37466 R6 4.50512 0.00491 0.00049 0.00008 0.00057 4.50569 R7 5.51598 -0.00066 -0.00034 -0.00012 -0.00046 5.51552 R8 2.04646 -0.00009 -0.00005 0.00003 -0.00002 2.04644 R9 2.04549 0.00001 0.00011 -0.00005 0.00006 2.04555 R10 4.15740 0.00957 0.00000 0.00000 0.00000 4.15740 R11 4.37550 0.00411 0.00089 0.00037 0.00127 4.37677 R12 4.51210 0.00486 -0.00047 0.00004 -0.00043 4.51167 R13 2.05011 0.00069 0.00010 0.00003 0.00014 2.05025 R14 2.04462 -0.00002 -0.00005 -0.00001 -0.00006 2.04456 R15 2.56570 0.00076 -0.00006 0.00006 0.00001 2.56571 R16 2.06014 -0.00001 -0.00010 0.00005 -0.00006 2.06008 R17 2.71870 0.00121 0.00018 -0.00007 0.00011 2.71881 R18 2.06008 -0.00001 -0.00009 0.00003 -0.00006 2.06001 R19 2.56615 0.00051 -0.00005 0.00000 -0.00005 2.56611 R20 2.05050 0.00082 0.00000 0.00002 0.00002 2.05052 R21 2.04481 -0.00002 -0.00002 -0.00003 -0.00005 2.04476 A1 1.99276 -0.00053 0.00007 -0.00005 0.00002 1.99278 A2 2.13021 0.00025 -0.00017 0.00015 -0.00003 2.13018 A3 1.22567 0.00077 0.00007 0.00012 0.00019 1.22587 A4 2.12642 0.00071 0.00011 -0.00012 -0.00002 2.12641 A5 1.72517 0.00050 -0.00052 -0.00004 -0.00056 1.72461 A6 1.16377 0.00300 -0.00021 -0.00003 -0.00024 1.16353 A7 2.12679 0.00049 0.00018 -0.00010 0.00008 2.12687 A8 2.13089 0.00022 -0.00019 0.00012 -0.00008 2.13082 A9 1.72520 0.00029 0.00029 -0.00002 0.00027 1.72547 A10 1.99283 -0.00032 0.00002 -0.00002 0.00000 1.99283 A11 1.97529 -0.00243 -0.00035 0.00000 -0.00034 1.97495 A12 1.22405 0.00077 -0.00010 0.00009 -0.00001 1.22404 A13 1.16660 0.00256 0.00020 -0.00001 0.00019 1.16678 A14 1.89076 -0.00302 0.00041 0.00020 0.00061 1.89138 A15 1.51102 0.00044 -0.00049 0.00001 -0.00048 1.51054 A16 1.55390 0.00167 0.00022 -0.00005 0.00017 1.55407 A17 1.97681 0.00028 -0.00002 0.00005 0.00003 1.97684 A18 2.14641 -0.00028 -0.00013 -0.00009 -0.00021 2.14620 A19 2.12697 0.00024 0.00010 0.00000 0.00010 2.12707 A20 1.22600 0.00287 -0.00040 -0.00016 -0.00056 1.22544 A21 2.10992 -0.00035 0.00021 -0.00001 0.00019 2.11011 A22 2.11837 0.00074 -0.00008 0.00003 -0.00004 2.11832 A23 2.04208 -0.00037 -0.00016 -0.00001 -0.00016 2.04192 A24 2.04209 -0.00025 -0.00013 0.00004 -0.00010 2.04199 A25 2.11825 0.00048 -0.00009 -0.00002 -0.00010 2.11815 A26 2.10989 -0.00023 0.00021 -0.00001 0.00020 2.11009 A27 1.55579 0.00178 -0.00038 -0.00003 -0.00041 1.55538 A28 1.50686 0.00060 0.00074 0.00026 0.00101 1.50786 A29 2.14557 -0.00018 0.00008 -0.00009 -0.00002 2.14555 A30 2.12646 0.00035 0.00017 -0.00001 0.00016 2.12662 A31 1.97692 0.00016 -0.00019 0.00008 -0.00011 1.97682 A32 1.21990 0.00342 0.00042 0.00013 0.00055 1.22045 D1 1.47160 -0.00024 -0.00002 0.00004 0.00001 1.47161 D2 -1.94121 0.00150 -0.00004 -0.00004 -0.00008 -1.94130 D3 2.85189 0.00160 -0.00041 -0.00012 -0.00053 2.85136 D4 -0.00197 0.00000 -0.00045 -0.00010 -0.00055 -0.00252 D5 -1.25929 -0.00107 -0.00052 -0.00019 -0.00070 -1.26000 D6 0.00282 -0.00015 -0.00043 0.00000 -0.00043 0.00239 D7 -2.85104 -0.00176 -0.00047 0.00002 -0.00046 -2.85150 D8 2.17482 -0.00283 -0.00054 -0.00007 -0.00061 2.17421 D9 -2.17204 0.00280 -0.00064 0.00000 -0.00064 -2.17268 D10 1.25728 0.00120 -0.00068 0.00001 -0.00067 1.25662 D11 -0.00004 0.00013 -0.00074 -0.00008 -0.00082 -0.00086 D12 -2.13962 -0.00078 0.00069 0.00030 0.00099 -2.13863 D13 2.03201 -0.00086 0.00070 0.00013 0.00084 2.03285 D14 1.94104 -0.00063 0.00059 0.00014 0.00073 1.94177 D15 -2.21321 -0.00046 0.00075 0.00011 0.00086 -2.21235 D16 1.93955 -0.00138 -0.00004 -0.00004 -0.00008 1.93947 D17 -1.46873 0.00017 -0.00004 -0.00003 -0.00007 -1.46880 D18 -0.11259 0.00005 -0.00028 0.00007 -0.00021 -0.11280 D19 -2.03133 0.00066 0.00041 0.00000 0.00041 -2.03092 D20 0.24397 0.00008 0.00063 -0.00013 0.00050 0.24447 D21 2.13953 0.00056 0.00070 -0.00013 0.00057 2.14010 D22 0.23436 0.00004 0.00069 -0.00011 0.00058 0.23494 D23 2.21338 0.00025 0.00054 -0.00004 0.00050 2.21388 D24 -1.94044 0.00032 0.00065 -0.00003 0.00062 -1.93982 D25 -0.10630 0.00008 -0.00031 0.00005 -0.00026 -0.10656 D26 -1.75111 0.00085 0.00007 -0.00006 0.00001 -1.75111 D27 1.65953 -0.00012 0.00022 0.00009 0.00031 1.65984 D28 -1.47341 -0.00138 0.00070 0.00004 0.00074 -1.47267 D29 1.49166 -0.00129 0.00050 0.00011 0.00061 1.49228 D30 2.86637 0.00121 0.00007 -0.00015 -0.00007 2.86630 D31 -0.45174 0.00131 -0.00013 -0.00007 -0.00020 -0.45194 D32 0.01644 0.00017 0.00026 0.00002 0.00027 0.01672 D33 2.98152 0.00026 0.00005 0.00009 0.00014 2.98166 D34 -2.97011 -0.00008 -0.00056 -0.00026 -0.00081 -2.97092 D35 0.00062 -0.00005 -0.00058 -0.00021 -0.00078 -0.00016 D36 0.00153 0.00001 -0.00072 -0.00019 -0.00091 0.00063 D37 2.97227 0.00003 -0.00074 -0.00014 -0.00088 2.97139 D38 -1.49642 0.00164 0.00022 0.00016 0.00039 -1.49604 D39 0.45601 -0.00159 -0.00063 -0.00004 -0.00067 0.45534 D40 -2.98258 -0.00016 -0.00041 -0.00013 -0.00054 -2.98312 D41 1.46771 0.00167 0.00017 0.00022 0.00039 1.46809 D42 -2.86305 -0.00157 -0.00069 0.00002 -0.00067 -2.86372 D43 -0.01845 -0.00013 -0.00046 -0.00008 -0.00054 -0.01898 D44 -1.66591 0.00052 0.00046 0.00005 0.00052 -1.66539 D45 1.74973 -0.00084 0.00020 0.00015 0.00036 1.75008 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002018 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-7.650242D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087545 2.413680 2.019043 2 1 0 -2.741377 3.393828 1.716524 3 1 0 -4.036887 2.419895 2.540286 4 6 0 -2.263923 1.334869 2.044193 5 1 0 -2.520604 0.432204 2.584610 6 1 0 -1.221262 1.400739 1.760935 7 6 0 -2.535397 0.143547 0.214697 8 1 0 -2.045311 0.999610 -0.237049 9 1 0 -1.869248 -0.693189 0.378092 10 6 0 -3.885201 0.005326 0.262829 11 1 0 -4.341611 -0.959443 0.484929 12 6 0 -4.756630 1.149866 0.238538 13 1 0 -5.812314 0.972520 0.444507 14 6 0 -4.262725 2.412744 0.166710 15 1 0 -3.299035 2.645032 -0.274608 16 1 0 -4.895597 3.281315 0.292667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082609 0.000000 3 H 1.083044 1.818097 0.000000 4 C 1.357504 2.138841 2.137006 0.000000 5 H 2.137179 3.094112 2.500399 1.082932 0.000000 6 H 2.139084 2.507015 3.094158 1.082458 1.817908 7 C 2.951955 3.586397 3.583937 2.200001 2.387474 8 H 2.859335 3.167529 3.700970 2.316086 2.917124 9 H 3.718817 4.388134 4.366353 2.654182 2.561151 10 C 3.085565 3.860506 3.322643 2.751270 2.726722 11 H 3.912052 4.798807 3.967024 3.465828 3.108280 12 C 2.748322 3.358728 2.725628 3.083538 3.319473 13 H 3.461283 4.112350 3.104727 3.909140 3.963248 14 C 2.193671 2.383055 2.384306 2.946518 3.578234 15 H 2.314970 2.199155 2.918688 2.857414 3.698335 16 H 2.646171 2.584703 2.555625 3.712439 4.360163 6 7 8 9 10 6 H 0.000000 7 C 2.387118 0.000000 8 H 2.198158 1.084943 0.000000 9 H 2.591655 1.081933 1.809686 0.000000 10 C 3.359772 1.357716 2.150273 2.136651 0.000000 11 H 4.115243 2.133547 3.103568 2.488952 1.090146 12 C 3.857389 2.438672 2.756811 3.428309 1.438732 13 H 4.795218 3.387949 3.828259 4.280977 2.163847 14 C 3.579973 2.852231 2.660243 3.926860 2.438733 15 H 3.163674 2.660825 2.068972 3.689718 2.756896 16 H 4.380994 3.927113 3.689296 4.996275 3.428395 11 12 13 14 15 11 H 0.000000 12 C 2.163825 0.000000 13 H 2.428391 1.090113 0.000000 14 C 3.388087 1.357925 2.133692 0.000000 15 H 3.828329 2.150214 3.103385 1.085089 0.000000 16 H 4.281109 2.136660 2.488768 1.082039 1.809880 16 16 H 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 -1.506838 0.654746 -0.252866 2 1 0 -1.978331 1.221167 0.540167 3 1 0 -1.301515 1.230016 -1.147233 4 6 0 -1.484922 -0.702581 -0.253798 5 1 0 -1.259097 -1.270023 -1.148088 6 1 0 -1.935610 -1.285484 0.539183 7 6 0 0.447581 -1.420147 0.514663 8 1 0 0.050163 -1.035815 1.448178 9 1 0 0.353998 -2.493880 0.420222 10 6 0 1.266067 -0.698070 -0.292851 11 1 0 1.847149 -1.182120 -1.078000 12 6 0 1.239863 0.740423 -0.292398 13 1 0 1.802389 1.245858 -1.077538 14 6 0 0.395288 1.431604 0.515638 15 1 0 0.014770 1.032854 1.450316 16 1 0 0.263851 2.501581 0.422471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429108 3.7802776 2.4072218 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 143.6821936674 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000010 0.000410 Ang= 0.05 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(RPM6) = 0.108923075244 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.010743914 0.000017671 0.016858016 2 1 -0.000009628 0.000002646 0.000025705 3 1 -0.000008878 -0.000000522 0.000020795 4 6 0.002443533 0.010671234 0.016363199 5 1 -0.000004717 -0.000008787 0.000005354 6 1 -0.000003301 -0.000005652 0.000015805 7 6 -0.002401526 -0.010680162 -0.016358696 8 1 -0.000015086 0.000009991 -0.000026881 9 1 -0.000010479 0.000004026 0.000001693 10 6 -0.000009649 0.000014983 -0.000001603 11 1 0.000000757 -0.000004353 0.000000500 12 6 0.000004637 -0.000021856 0.000001679 13 1 -0.000003682 0.000000678 -0.000002255 14 6 -0.010734565 0.000033740 -0.016907591 15 1 0.000007647 -0.000023139 0.000008904 16 1 0.000001023 -0.000010498 -0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.016907591 RMS 0.005729617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010506232 RMS 0.002017192 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.61D-07 DEPred=-7.65D-08 R= 2.11D+00 Trust test= 2.11D+00 RLast= 4.65D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00349 0.00822 0.01115 0.01522 0.02265 Eigenvalues --- 0.02532 0.02649 0.02847 0.03179 0.03691 Eigenvalues --- 0.03712 0.04019 0.04364 0.06270 0.07034 Eigenvalues --- 0.08103 0.09498 0.09979 0.10397 0.11503 Eigenvalues --- 0.12121 0.12227 0.14159 0.15697 0.16183 Eigenvalues --- 0.18403 0.30137 0.30320 0.31407 0.33397 Eigenvalues --- 0.34183 0.34302 0.35467 0.35777 0.35943 Eigenvalues --- 0.36145 0.39791 0.53114 0.55706 0.79235 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.26214612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89940 -1.28506 0.32342 0.14414 -0.08191 Iteration 1 RMS(Cart)= 0.00028986 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04583 -0.00001 0.00003 -0.00004 -0.00001 2.04582 R2 2.04666 -0.00003 0.00000 0.00004 0.00004 2.04670 R3 2.56531 -0.00119 0.00000 0.00001 0.00001 2.56532 R4 4.14544 0.01051 0.00000 0.00000 0.00000 4.14544 R5 4.37466 0.00391 -0.00036 -0.00017 -0.00053 4.37413 R6 4.50569 0.00490 0.00046 -0.00004 0.00041 4.50610 R7 5.51552 -0.00065 0.00018 -0.00016 0.00003 5.51555 R8 2.04644 -0.00009 0.00002 0.00002 0.00003 2.04648 R9 2.04555 -0.00001 0.00002 -0.00004 -0.00002 2.04553 R10 4.15740 0.00957 0.00000 0.00000 0.00000 4.15740 R11 4.37677 0.00409 0.00047 0.00013 0.00059 4.37736 R12 4.51167 0.00487 -0.00018 -0.00001 -0.00019 4.51149 R13 2.05025 0.00067 0.00011 -0.00003 0.00008 2.05033 R14 2.04456 -0.00001 -0.00008 0.00001 -0.00007 2.04449 R15 2.56571 0.00075 0.00004 -0.00003 0.00002 2.56573 R16 2.06008 0.00000 -0.00002 0.00001 0.00000 2.06007 R17 2.71881 0.00119 0.00003 -0.00002 0.00001 2.71882 R18 2.06001 0.00000 -0.00002 0.00001 -0.00001 2.06001 R19 2.56611 0.00052 0.00000 0.00003 0.00003 2.56614 R20 2.05052 0.00082 0.00005 0.00000 0.00004 2.05056 R21 2.04476 -0.00001 -0.00008 0.00001 -0.00007 2.04469 A1 1.99278 -0.00053 -0.00012 -0.00001 -0.00013 1.99265 A2 2.13018 0.00026 0.00010 0.00005 0.00015 2.13034 A3 1.22587 0.00077 0.00030 0.00010 0.00040 1.22627 A4 2.12641 0.00071 -0.00004 -0.00006 -0.00010 2.12631 A5 1.72461 0.00051 -0.00036 0.00000 -0.00036 1.72425 A6 1.16353 0.00301 -0.00020 0.00002 -0.00018 1.16335 A7 2.12687 0.00049 -0.00002 -0.00003 -0.00006 2.12681 A8 2.13082 0.00022 0.00006 0.00003 0.00009 2.13090 A9 1.72547 0.00029 0.00007 -0.00003 0.00005 1.72552 A10 1.99283 -0.00032 -0.00005 0.00000 -0.00006 1.99278 A11 1.97495 -0.00243 -0.00011 -0.00002 -0.00012 1.97482 A12 1.22404 0.00077 0.00013 0.00010 0.00022 1.22426 A13 1.16678 0.00256 0.00008 0.00001 0.00008 1.16686 A14 1.89138 -0.00303 0.00024 0.00008 0.00032 1.89170 A15 1.51054 0.00044 -0.00018 -0.00001 -0.00018 1.51036 A16 1.55407 0.00167 0.00012 -0.00009 0.00003 1.55411 A17 1.97684 0.00028 0.00017 0.00000 0.00017 1.97701 A18 2.14620 -0.00028 -0.00026 0.00000 -0.00026 2.14594 A19 2.12707 0.00023 0.00004 0.00001 0.00005 2.12712 A20 1.22544 0.00288 -0.00021 -0.00005 -0.00026 1.22517 A21 2.11011 -0.00037 0.00012 -0.00008 0.00004 2.11015 A22 2.11832 0.00074 -0.00003 -0.00001 -0.00003 2.11829 A23 2.04192 -0.00036 -0.00010 0.00009 -0.00001 2.04191 A24 2.04199 -0.00023 -0.00006 0.00007 0.00001 2.04200 A25 2.11815 0.00048 -0.00006 0.00000 -0.00007 2.11808 A26 2.11009 -0.00024 0.00013 -0.00006 0.00007 2.11016 A27 1.55538 0.00179 -0.00015 -0.00002 -0.00017 1.55521 A28 1.50786 0.00059 0.00041 0.00005 0.00046 1.50832 A29 2.14555 -0.00019 -0.00019 0.00000 -0.00019 2.14536 A30 2.12662 0.00035 0.00009 -0.00001 0.00008 2.12669 A31 1.97682 0.00017 0.00009 0.00002 0.00011 1.97693 A32 1.22045 0.00341 0.00016 0.00008 0.00023 1.22068 D1 1.47161 -0.00024 0.00015 0.00009 0.00024 1.47186 D2 -1.94130 0.00150 -0.00006 0.00004 -0.00002 -1.94131 D3 2.85136 0.00161 -0.00039 -0.00005 -0.00044 2.85093 D4 -0.00252 0.00000 -0.00029 -0.00001 -0.00031 -0.00283 D5 -1.26000 -0.00107 -0.00048 -0.00011 -0.00059 -1.26059 D6 0.00239 -0.00015 -0.00012 0.00001 -0.00011 0.00228 D7 -2.85150 -0.00176 -0.00002 0.00004 0.00002 -2.85148 D8 2.17421 -0.00283 -0.00022 -0.00005 -0.00027 2.17394 D9 -2.17268 0.00281 -0.00025 0.00007 -0.00018 -2.17287 D10 1.25662 0.00120 -0.00016 0.00010 -0.00006 1.25656 D11 -0.00086 0.00013 -0.00035 0.00001 -0.00034 -0.00120 D12 -2.13863 -0.00079 0.00076 0.00001 0.00077 -2.13787 D13 2.03285 -0.00087 0.00054 -0.00004 0.00050 2.03335 D14 1.94177 -0.00064 0.00037 0.00003 0.00040 1.94217 D15 -2.21235 -0.00047 0.00045 0.00002 0.00046 -2.21189 D16 1.93947 -0.00139 -0.00002 -0.00002 -0.00004 1.93943 D17 -1.46880 0.00018 -0.00010 -0.00004 -0.00014 -1.46894 D18 -0.11280 0.00005 -0.00001 0.00006 0.00005 -0.11275 D19 -2.03092 0.00067 0.00007 -0.00006 0.00000 -2.03092 D20 0.24447 0.00008 0.00003 -0.00013 -0.00010 0.24437 D21 2.14010 0.00056 0.00003 -0.00010 -0.00006 2.14004 D22 0.23494 0.00004 0.00007 -0.00011 -0.00005 0.23489 D23 2.21388 0.00025 0.00020 -0.00011 0.00009 2.21398 D24 -1.93982 0.00032 0.00025 -0.00010 0.00015 -1.93967 D25 -0.10656 0.00008 -0.00003 0.00005 0.00002 -0.10654 D26 -1.75111 0.00085 0.00000 0.00002 0.00002 -1.75109 D27 1.65984 -0.00012 0.00018 0.00000 0.00018 1.66002 D28 -1.47267 -0.00138 0.00022 0.00003 0.00026 -1.47241 D29 1.49228 -0.00129 0.00020 0.00006 0.00026 1.49253 D30 2.86630 0.00121 -0.00009 -0.00001 -0.00010 2.86620 D31 -0.45194 0.00131 -0.00011 0.00002 -0.00010 -0.45204 D32 0.01672 0.00017 0.00009 -0.00003 0.00006 0.01678 D33 2.98166 0.00026 0.00007 0.00000 0.00006 2.98172 D34 -2.97092 -0.00007 -0.00032 -0.00012 -0.00044 -2.97136 D35 -0.00016 -0.00005 -0.00029 -0.00006 -0.00035 -0.00051 D36 0.00063 0.00001 -0.00032 -0.00011 -0.00043 0.00020 D37 2.97139 0.00004 -0.00029 -0.00005 -0.00035 2.97104 D38 -1.49604 0.00164 0.00016 0.00001 0.00017 -1.49586 D39 0.45534 -0.00158 -0.00020 -0.00009 -0.00029 0.45505 D40 -2.98312 -0.00015 -0.00022 -0.00003 -0.00025 -2.98337 D41 1.46809 0.00166 0.00017 0.00008 0.00025 1.46835 D42 -2.86372 -0.00156 -0.00019 -0.00002 -0.00021 -2.86393 D43 -0.01898 -0.00012 -0.00021 0.00004 -0.00017 -0.01916 D44 -1.66539 0.00052 0.00011 0.00006 0.00017 -1.66523 D45 1.75008 -0.00084 0.00012 0.00001 0.00014 1.75022 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-9.212495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = 0.0 ! ! R2 R(1,3) 1.083 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3575 -DE/DX = -0.0012 ! ! R4 R(1,14) 2.1937 -DE/DX = 0.0105 ! ! R5 R(1,15) 2.315 -DE/DX = 0.0039 ! ! R6 R(3,14) 2.3843 -DE/DX = 0.0049 ! ! R7 R(3,15) 2.9187 -DE/DX = -0.0006 ! ! R8 R(4,5) 1.0829 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0825 -DE/DX = 0.0 ! ! R10 R(4,7) 2.2 -DE/DX = 0.0096 ! ! R11 R(4,8) 2.3161 -DE/DX = 0.0041 ! ! R12 R(5,7) 2.3875 -DE/DX = 0.0049 ! ! R13 R(7,8) 1.0849 -DE/DX = 0.0007 ! ! R14 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(7,10) 1.3577 -DE/DX = 0.0007 ! ! R16 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R17 R(10,12) 1.4387 -DE/DX = 0.0012 ! ! R18 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R19 R(12,14) 1.3579 -DE/DX = 0.0005 ! ! R20 R(14,15) 1.0851 -DE/DX = 0.0008 ! ! R21 R(14,16) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1778 -DE/DX = -0.0005 ! ! A2 A(2,1,4) 122.0505 -DE/DX = 0.0003 ! ! A3 A(2,1,15) 70.237 -DE/DX = 0.0008 ! ! A4 A(3,1,4) 121.8342 -DE/DX = 0.0007 ! ! A5 A(4,1,15) 98.8127 -DE/DX = 0.0005 ! ! A6 A(1,3,14) 66.6653 -DE/DX = 0.003 ! ! A7 A(1,4,5) 121.8605 -DE/DX = 0.0005 ! ! A8 A(1,4,6) 122.0869 -DE/DX = 0.0002 ! ! A9 A(1,4,8) 98.862 -DE/DX = 0.0003 ! ! A10 A(5,4,6) 114.1809 -DE/DX = -0.0003 ! ! A11 A(5,4,8) 113.1562 -DE/DX = -0.0024 ! ! A12 A(6,4,8) 70.132 -DE/DX = 0.0008 ! ! A13 A(4,5,7) 66.8516 -DE/DX = 0.0026 ! ! A14 A(5,7,8) 108.3679 -DE/DX = -0.003 ! ! A15 A(5,7,9) 86.5475 -DE/DX = 0.0004 ! ! A16 A(5,7,10) 89.0418 -DE/DX = 0.0017 ! ! A17 A(8,7,9) 113.2647 -DE/DX = 0.0003 ! ! A18 A(8,7,10) 122.9681 -DE/DX = -0.0003 ! ! A19 A(9,7,10) 121.8724 -DE/DX = 0.0002 ! ! A20 A(4,8,7) 70.2124 -DE/DX = 0.0029 ! ! A21 A(7,10,11) 120.9003 -DE/DX = -0.0004 ! ! A22 A(7,10,12) 121.371 -DE/DX = 0.0007 ! ! A23 A(11,10,12) 116.9932 -DE/DX = -0.0004 ! ! A24 A(10,12,13) 116.9976 -DE/DX = -0.0002 ! ! A25 A(10,12,14) 121.361 -DE/DX = 0.0005 ! ! A26 A(13,12,14) 120.899 -DE/DX = -0.0002 ! ! A27 A(3,14,12) 89.1167 -DE/DX = 0.0018 ! ! A28 A(3,14,16) 86.3942 -DE/DX = 0.0006 ! ! A29 A(12,14,15) 122.931 -DE/DX = -0.0002 ! ! A30 A(12,14,16) 121.8461 -DE/DX = 0.0003 ! ! A31 A(15,14,16) 113.2632 -DE/DX = 0.0002 ! ! A32 A(1,15,14) 69.9267 -DE/DX = 0.0034 ! ! D1 D(2,1,3,14) 84.3173 -DE/DX = -0.0002 ! ! D2 D(4,1,3,14) -111.2281 -DE/DX = 0.0015 ! ! D3 D(2,1,4,5) 163.3711 -DE/DX = 0.0016 ! ! D4 D(2,1,4,6) -0.1445 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -72.1926 -DE/DX = -0.0011 ! ! D6 D(3,1,4,5) 0.1368 -DE/DX = -0.0002 ! ! D7 D(3,1,4,6) -163.3788 -DE/DX = -0.0018 ! ! D8 D(3,1,4,8) 124.5731 -DE/DX = -0.0028 ! ! D9 D(15,1,4,5) -124.4854 -DE/DX = 0.0028 ! ! D10 D(15,1,4,6) 71.999 -DE/DX = 0.0012 ! ! D11 D(15,1,4,8) -0.0491 -DE/DX = 0.0001 ! ! D12 D(2,1,15,14) -122.5348 -DE/DX = -0.0008 ! ! D13 D(4,1,15,14) 116.4736 -DE/DX = -0.0009 ! ! D14 D(1,3,14,12) 111.2553 -DE/DX = -0.0006 ! ! D15 D(1,3,14,16) -126.7582 -DE/DX = -0.0005 ! ! D16 D(1,4,5,7) 111.1235 -DE/DX = -0.0014 ! ! D17 D(6,4,5,7) -84.1563 -DE/DX = 0.0002 ! ! D18 D(8,4,5,7) -6.4628 -DE/DX = 0.0001 ! ! D19 D(1,4,8,7) -116.3633 -DE/DX = 0.0007 ! ! D20 D(5,4,8,7) 14.007 -DE/DX = 0.0001 ! ! D21 D(6,4,8,7) 122.6188 -DE/DX = 0.0006 ! ! D22 D(4,5,7,8) 13.4612 -DE/DX = 0.0 ! ! D23 D(4,5,7,9) 126.8462 -DE/DX = 0.0002 ! ! D24 D(4,5,7,10) -111.1435 -DE/DX = 0.0003 ! ! D25 D(5,7,8,4) -6.1056 -DE/DX = 0.0001 ! ! D26 D(9,7,8,4) -100.3312 -DE/DX = 0.0009 ! ! D27 D(10,7,8,4) 95.1018 -DE/DX = -0.0001 ! ! D28 D(5,7,10,11) -84.3776 -DE/DX = -0.0014 ! ! D29 D(5,7,10,12) 85.5011 -DE/DX = -0.0013 ! ! D30 D(8,7,10,11) 164.227 -DE/DX = 0.0012 ! ! D31 D(8,7,10,12) -25.8944 -DE/DX = 0.0013 ! ! D32 D(9,7,10,11) 0.9578 -DE/DX = 0.0002 ! ! D33 D(9,7,10,12) 170.8365 -DE/DX = 0.0003 ! ! D34 D(7,10,12,13) -170.2213 -DE/DX = -0.0001 ! ! D35 D(7,10,12,14) -0.0092 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0359 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 170.248 -DE/DX = 0.0 ! ! D38 D(10,12,14,3) -85.7167 -DE/DX = 0.0016 ! ! D39 D(10,12,14,15) 26.0888 -DE/DX = -0.0016 ! ! D40 D(10,12,14,16) -170.9199 -DE/DX = -0.0001 ! ! D41 D(13,12,14,3) 84.1156 -DE/DX = 0.0017 ! ! D42 D(13,12,14,15) -164.0789 -DE/DX = -0.0016 ! ! D43 D(13,12,14,16) -1.0877 -DE/DX = -0.0001 ! ! D44 D(12,14,15,1) -95.4201 -DE/DX = 0.0005 ! ! D45 D(16,14,15,1) 100.2724 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087545 2.413680 2.019043 2 1 0 -2.741377 3.393828 1.716524 3 1 0 -4.036887 2.419895 2.540286 4 6 0 -2.263923 1.334869 2.044193 5 1 0 -2.520604 0.432204 2.584610 6 1 0 -1.221262 1.400739 1.760935 7 6 0 -2.535397 0.143547 0.214697 8 1 0 -2.045311 0.999610 -0.237049 9 1 0 -1.869248 -0.693189 0.378092 10 6 0 -3.885201 0.005326 0.262829 11 1 0 -4.341611 -0.959443 0.484929 12 6 0 -4.756630 1.149866 0.238538 13 1 0 -5.812314 0.972520 0.444507 14 6 0 -4.262725 2.412744 0.166710 15 1 0 -3.299035 2.645032 -0.274608 16 1 0 -4.895597 3.281315 0.292667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082609 0.000000 3 H 1.083044 1.818097 0.000000 4 C 1.357504 2.138841 2.137006 0.000000 5 H 2.137179 3.094112 2.500399 1.082932 0.000000 6 H 2.139084 2.507015 3.094158 1.082458 1.817908 7 C 2.951955 3.586397 3.583937 2.200001 2.387474 8 H 2.859335 3.167529 3.700970 2.316086 2.917124 9 H 3.718817 4.388134 4.366353 2.654182 2.561151 10 C 3.085565 3.860506 3.322643 2.751270 2.726722 11 H 3.912052 4.798807 3.967024 3.465828 3.108280 12 C 2.748322 3.358728 2.725628 3.083538 3.319473 13 H 3.461283 4.112350 3.104727 3.909140 3.963248 14 C 2.193671 2.383055 2.384306 2.946518 3.578234 15 H 2.314970 2.199155 2.918688 2.857414 3.698335 16 H 2.646171 2.584703 2.555625 3.712439 4.360163 6 7 8 9 10 6 H 0.000000 7 C 2.387118 0.000000 8 H 2.198158 1.084943 0.000000 9 H 2.591655 1.081933 1.809686 0.000000 10 C 3.359772 1.357716 2.150273 2.136651 0.000000 11 H 4.115243 2.133547 3.103568 2.488952 1.090146 12 C 3.857389 2.438672 2.756811 3.428309 1.438732 13 H 4.795218 3.387949 3.828259 4.280977 2.163847 14 C 3.579973 2.852231 2.660243 3.926860 2.438733 15 H 3.163674 2.660825 2.068972 3.689718 2.756896 16 H 4.380994 3.927113 3.689296 4.996275 3.428395 11 12 13 14 15 11 H 0.000000 12 C 2.163825 0.000000 13 H 2.428391 1.090113 0.000000 14 C 3.388087 1.357925 2.133692 0.000000 15 H 3.828329 2.150214 3.103385 1.085089 0.000000 16 H 4.281109 2.136660 2.488768 1.082039 1.809880 16 16 H 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 -1.506838 0.654746 -0.252866 2 1 0 -1.978331 1.221167 0.540167 3 1 0 -1.301515 1.230016 -1.147233 4 6 0 -1.484922 -0.702581 -0.253798 5 1 0 -1.259097 -1.270023 -1.148088 6 1 0 -1.935610 -1.285484 0.539183 7 6 0 0.447581 -1.420147 0.514663 8 1 0 0.050163 -1.035815 1.448178 9 1 0 0.353998 -2.493880 0.420222 10 6 0 1.266067 -0.698070 -0.292851 11 1 0 1.847149 -1.182120 -1.078000 12 6 0 1.239863 0.740423 -0.292398 13 1 0 1.802389 1.245858 -1.077538 14 6 0 0.395288 1.431604 0.515638 15 1 0 0.014770 1.032854 1.450316 16 1 0 0.263851 2.501581 0.422471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429108 3.7802776 2.4072218 ********************************************************************** 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 -- -1.05891 -0.95748 -0.93309 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66006 -0.62067 -0.58883 -0.53632 -0.51491 Alpha occ. eigenvalues -- -0.50721 -0.46092 -0.45579 -0.43932 -0.42892 Alpha occ. eigenvalues -- -0.33461 -0.33295 Alpha virt. eigenvalues -- 0.01649 0.03755 0.09295 0.17724 0.19506 Alpha virt. eigenvalues -- 0.20995 0.21507 0.21689 0.21980 0.22198 Alpha virt. eigenvalues -- 0.22880 0.23618 0.23703 0.23883 0.24627 Alpha virt. eigenvalues -- 0.24630 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287086 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861562 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287688 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854543 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861577 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 4.281920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862075 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143169 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862894 0.000000 0.000000 0.000000 14 C 0.000000 4.280880 0.000000 0.000000 15 H 0.000000 0.000000 0.847422 0.000000 16 H 0.000000 0.000000 0.000000 0.862158 Mulliken charges: 1 1 C -0.287086 2 H 0.138438 3 H 0.145424 4 C -0.287688 5 H 0.145457 6 H 0.138423 7 C -0.281920 8 H 0.152639 9 H 0.137925 10 C -0.142125 11 H 0.137034 12 C -0.143169 13 H 0.137106 14 C -0.280880 15 H 0.152578 16 H 0.137842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003224 4 C -0.003807 7 C 0.008645 10 C -0.005090 12 C -0.006062 14 C 0.009540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3309 Y= -0.0013 Z= 0.1349 Tot= 0.3573 N-N= 1.436821936674D+02 E-N=-2.453457327715D+02 KE=-2.102546639767D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|KK3015|19-Feb-2018| 0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-3.087544533,2.4136799601,2.0 190434516|H,-2.7413767265,3.3938283752,1.7165237212|H,-4.0368874798,2. 4198953085,2.5402860369|C,-2.2639226032,1.3348694103,2.0441927953|H,-2 .5206044115,0.4322041368,2.5846097684|H,-1.2212621729,1.4007388142,1.7 609345016|C,-2.5353970558,0.1435466081,0.214696582|H,-2.045310995,0.99 96096388,-0.2370488928|H,-1.8692483578,-0.6931889726,0.3780917262|C,-3 .8852013382,0.0053264907,0.2628294509|H,-4.341610869,-0.9594434431,0.4 849293953|C,-4.7566297647,1.1498663818,0.2385376718|H,-5.8123143961,0. 9725195504,0.444507048|C,-4.262725396,2.412743546,0.1667099429|H,-3.29 90346212,2.6450316048,-0.2746075892|H,-4.8955966493,3.28131512,0.29266 65698||Version=EM64W-G09RevD.01|State=1-A|HF=0.1089231|RMSD=8.317e-009 |RMSF=5.730e-003|Dipole=0.1041222,0.0826264,0.0457871|PG=C01 [X(C6H10) ]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:52:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.087544533,2.4136799601,2.0190434516 H,0,-2.7413767265,3.3938283752,1.7165237212 H,0,-4.0368874798,2.4198953085,2.5402860369 C,0,-2.2639226032,1.3348694103,2.0441927953 H,0,-2.5206044115,0.4322041368,2.5846097684 H,0,-1.2212621729,1.4007388142,1.7609345016 C,0,-2.5353970558,0.1435466081,0.214696582 H,0,-2.045310995,0.9996096388,-0.2370488928 H,0,-1.8692483578,-0.6931889726,0.3780917262 C,0,-3.8852013382,0.0053264907,0.2628294509 H,0,-4.341610869,-0.9594434431,0.4849293953 C,0,-4.7566297647,1.1498663818,0.2385376718 H,0,-5.8123143961,0.9725195504,0.444507048 C,0,-4.262725396,2.412743546,0.1667099429 H,0,-3.2990346212,2.6450316048,-0.2746075892 H,0,-4.8955966493,3.28131512,0.2926665698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3575 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1937 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.315 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.3843 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.9187 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(4,7) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(4,8) 2.3161 calculate D2E/DX2 analytically ! ! R12 R(5,7) 2.3875 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.3577 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.4387 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.3579 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1778 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.0505 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 70.237 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.8342 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 98.8127 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 66.6653 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 121.8605 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.0869 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 98.862 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.1809 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 113.1562 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 70.132 calculate D2E/DX2 analytically ! ! A13 A(4,5,7) 66.8516 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 108.3679 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 86.5475 calculate D2E/DX2 analytically ! ! A16 A(5,7,10) 89.0418 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.2647 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 122.9681 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 121.8724 calculate D2E/DX2 analytically ! ! A20 A(4,8,7) 70.2124 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 120.9003 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 121.371 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 116.9932 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 116.9976 calculate D2E/DX2 analytically ! ! A25 A(10,12,14) 121.361 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 120.899 calculate D2E/DX2 analytically ! ! A27 A(3,14,12) 89.1167 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 86.3942 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 122.931 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 121.8461 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.2632 calculate D2E/DX2 analytically ! ! A32 A(1,15,14) 69.9267 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 84.3173 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) -111.2281 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 163.3711 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -0.1445 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -72.1926 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.1368 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -163.3788 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 124.5731 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,5) -124.4854 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,6) 71.999 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,8) -0.0491 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,14) -122.5348 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,14) 116.4736 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,12) 111.2553 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -126.7582 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 111.1235 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -84.1563 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,7) -6.4628 calculate D2E/DX2 analytically ! ! D19 D(1,4,8,7) -116.3633 calculate D2E/DX2 analytically ! ! D20 D(5,4,8,7) 14.007 calculate D2E/DX2 analytically ! ! D21 D(6,4,8,7) 122.6188 calculate D2E/DX2 analytically ! ! D22 D(4,5,7,8) 13.4612 calculate D2E/DX2 analytically ! ! D23 D(4,5,7,9) 126.8462 calculate D2E/DX2 analytically ! ! D24 D(4,5,7,10) -111.1435 calculate D2E/DX2 analytically ! ! D25 D(5,7,8,4) -6.1056 calculate D2E/DX2 analytically ! ! D26 D(9,7,8,4) -100.3312 calculate D2E/DX2 analytically ! ! D27 D(10,7,8,4) 95.1018 calculate D2E/DX2 analytically ! ! D28 D(5,7,10,11) -84.3776 calculate D2E/DX2 analytically ! ! D29 D(5,7,10,12) 85.5011 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 164.227 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -25.8944 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 0.9578 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 170.8365 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -170.2213 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0092 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0359 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 170.248 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,3) -85.7167 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 26.0888 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.9199 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,3) 84.1156 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -164.0789 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -1.0877 calculate D2E/DX2 analytically ! ! D44 D(12,14,15,1) -95.4201 calculate D2E/DX2 analytically ! ! D45 D(16,14,15,1) 100.2724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087545 2.413680 2.019043 2 1 0 -2.741377 3.393828 1.716524 3 1 0 -4.036887 2.419895 2.540286 4 6 0 -2.263923 1.334869 2.044193 5 1 0 -2.520604 0.432204 2.584610 6 1 0 -1.221262 1.400739 1.760935 7 6 0 -2.535397 0.143547 0.214697 8 1 0 -2.045311 0.999610 -0.237049 9 1 0 -1.869248 -0.693189 0.378092 10 6 0 -3.885201 0.005326 0.262829 11 1 0 -4.341611 -0.959443 0.484929 12 6 0 -4.756630 1.149866 0.238538 13 1 0 -5.812314 0.972520 0.444507 14 6 0 -4.262725 2.412744 0.166710 15 1 0 -3.299035 2.645032 -0.274608 16 1 0 -4.895597 3.281315 0.292667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082609 0.000000 3 H 1.083044 1.818097 0.000000 4 C 1.357504 2.138841 2.137006 0.000000 5 H 2.137179 3.094112 2.500399 1.082932 0.000000 6 H 2.139084 2.507015 3.094158 1.082458 1.817908 7 C 2.951955 3.586397 3.583937 2.200001 2.387474 8 H 2.859335 3.167529 3.700970 2.316086 2.917124 9 H 3.718817 4.388134 4.366353 2.654182 2.561151 10 C 3.085565 3.860506 3.322643 2.751270 2.726722 11 H 3.912052 4.798807 3.967024 3.465828 3.108280 12 C 2.748322 3.358728 2.725628 3.083538 3.319473 13 H 3.461283 4.112350 3.104727 3.909140 3.963248 14 C 2.193671 2.383055 2.384306 2.946518 3.578234 15 H 2.314970 2.199155 2.918688 2.857414 3.698335 16 H 2.646171 2.584703 2.555625 3.712439 4.360163 6 7 8 9 10 6 H 0.000000 7 C 2.387118 0.000000 8 H 2.198158 1.084943 0.000000 9 H 2.591655 1.081933 1.809686 0.000000 10 C 3.359772 1.357716 2.150273 2.136651 0.000000 11 H 4.115243 2.133547 3.103568 2.488952 1.090146 12 C 3.857389 2.438672 2.756811 3.428309 1.438732 13 H 4.795218 3.387949 3.828259 4.280977 2.163847 14 C 3.579973 2.852231 2.660243 3.926860 2.438733 15 H 3.163674 2.660825 2.068972 3.689718 2.756896 16 H 4.380994 3.927113 3.689296 4.996275 3.428395 11 12 13 14 15 11 H 0.000000 12 C 2.163825 0.000000 13 H 2.428391 1.090113 0.000000 14 C 3.388087 1.357925 2.133692 0.000000 15 H 3.828329 2.150214 3.103385 1.085089 0.000000 16 H 4.281109 2.136660 2.488768 1.082039 1.809880 16 16 H 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 -1.506838 0.654746 -0.252866 2 1 0 -1.978331 1.221167 0.540167 3 1 0 -1.301515 1.230016 -1.147233 4 6 0 -1.484922 -0.702581 -0.253798 5 1 0 -1.259097 -1.270023 -1.148088 6 1 0 -1.935610 -1.285484 0.539183 7 6 0 0.447581 -1.420147 0.514663 8 1 0 0.050163 -1.035815 1.448178 9 1 0 0.353998 -2.493880 0.420222 10 6 0 1.266067 -0.698070 -0.292851 11 1 0 1.847149 -1.182120 -1.078000 12 6 0 1.239863 0.740423 -0.292398 13 1 0 1.802389 1.245858 -1.077538 14 6 0 0.395288 1.431604 0.515638 15 1 0 0.014770 1.032854 1.450316 16 1 0 0.263851 2.501581 0.422471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3429108 3.7802776 2.4072218 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 143.6821936674 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: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_Minimise_try2_1.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(RPM6) = 0.108923075243 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -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=3.37D-01 Max=3.62D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.39D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.89D-03 Max=4.61D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=8.22D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.13D-04 Max=6.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.79D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.66D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=5.74D-07 Max=6.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=1.32D-07 Max=1.13D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=1.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.59 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 -- -1.05891 -0.95748 -0.93309 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66006 -0.62067 -0.58883 -0.53632 -0.51491 Alpha occ. eigenvalues -- -0.50721 -0.46092 -0.45579 -0.43932 -0.42892 Alpha occ. eigenvalues -- -0.33461 -0.33295 Alpha virt. eigenvalues -- 0.01649 0.03755 0.09295 0.17724 0.19506 Alpha virt. eigenvalues -- 0.20995 0.21507 0.21689 0.21980 0.22198 Alpha virt. eigenvalues -- 0.22880 0.23618 0.23703 0.23883 0.24627 Alpha virt. eigenvalues -- 0.24630 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287086 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861562 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287688 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854543 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861577 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 4.281920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862075 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143169 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862894 0.000000 0.000000 0.000000 14 C 0.000000 4.280880 0.000000 0.000000 15 H 0.000000 0.000000 0.847422 0.000000 16 H 0.000000 0.000000 0.000000 0.862158 Mulliken charges: 1 1 C -0.287086 2 H 0.138438 3 H 0.145424 4 C -0.287688 5 H 0.145457 6 H 0.138423 7 C -0.281920 8 H 0.152639 9 H 0.137925 10 C -0.142125 11 H 0.137034 12 C -0.143169 13 H 0.137106 14 C -0.280880 15 H 0.152578 16 H 0.137842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003224 4 C -0.003807 7 C 0.008645 10 C -0.005090 12 C -0.006062 14 C 0.009540 APT charges: 1 1 C -0.301605 2 H 0.156138 3 H 0.142741 4 C -0.302535 5 H 0.142811 6 H 0.156142 7 C -0.274279 8 H 0.134321 9 H 0.169110 10 C -0.178989 11 H 0.153336 12 C -0.182209 13 H 0.153686 14 C -0.271894 15 H 0.134077 16 H 0.169146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002726 4 C -0.003583 7 C 0.029152 10 C -0.025654 12 C -0.028523 14 C 0.031329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3309 Y= -0.0013 Z= 0.1349 Tot= 0.3573 N-N= 1.436821936674D+02 E-N=-2.453457327676D+02 KE=-2.102546639959D+01 Exact polarizability: 51.536 -0.249 66.555 -11.995 -0.224 33.666 Approx polarizability: 40.470 -0.247 57.094 -12.337 -0.224 25.903 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 --- -430.4861 -93.8012 -85.9710 -42.8926 -0.0162 0.0120 Low frequencies --- 0.0232 105.6773 213.0057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.1411861 4.1736766 3.8866774 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 -- -430.4848 100.7552 211.6298 Red. masses -- 7.6543 2.0327 4.0106 Frc consts -- 0.8357 0.0122 0.1058 IR Inten -- 11.5034 0.2540 1.0802 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.08 0.13 -0.06 -0.02 0.18 -0.05 0.21 0.02 2 1 -0.02 -0.04 -0.01 -0.05 -0.27 0.37 -0.15 0.15 0.02 3 1 -0.04 -0.03 -0.03 -0.18 0.24 0.31 -0.18 0.25 0.01 4 6 0.36 -0.06 0.13 0.06 -0.02 -0.18 0.04 0.21 -0.02 5 1 -0.04 0.03 -0.03 0.17 0.24 -0.31 0.17 0.25 -0.01 6 1 -0.02 0.03 -0.01 0.06 -0.27 -0.36 0.15 0.15 -0.02 7 6 -0.34 0.13 -0.12 -0.05 0.04 0.07 0.20 -0.14 0.06 8 1 0.14 0.02 0.14 -0.08 0.10 0.03 0.02 -0.15 -0.02 9 1 -0.33 0.12 -0.16 -0.05 0.03 0.14 0.30 -0.15 0.08 10 6 -0.01 0.07 -0.02 -0.01 -0.02 0.05 0.12 -0.07 0.06 11 1 0.02 -0.05 0.08 0.01 -0.08 0.10 0.26 -0.04 0.13 12 6 -0.01 -0.07 -0.02 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 13 1 0.02 0.05 0.08 -0.01 -0.08 -0.10 -0.26 -0.04 -0.13 14 6 -0.33 -0.14 -0.12 0.05 0.04 -0.07 -0.20 -0.15 -0.06 15 1 0.14 -0.02 0.14 0.08 0.11 -0.03 -0.02 -0.15 0.02 16 1 -0.32 -0.13 -0.16 0.05 0.03 -0.14 -0.29 -0.16 -0.08 4 5 6 A A A Frequencies -- 243.7990 328.2211 349.2883 Red. masses -- 2.8645 2.7221 1.8964 Frc consts -- 0.1003 0.1728 0.1363 IR Inten -- 0.6850 0.7962 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.08 -0.09 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.08 -0.01 0.11 -0.11 0.01 -0.02 -0.18 -0.02 -0.03 3 1 -0.16 -0.01 0.07 -0.05 0.00 0.01 -0.16 0.05 -0.01 4 6 -0.11 0.00 0.08 -0.09 0.00 0.00 0.10 0.03 0.02 5 1 -0.16 0.00 0.07 -0.05 -0.01 0.01 0.16 0.06 0.01 6 1 -0.08 0.00 0.11 -0.11 -0.01 -0.02 0.18 -0.02 0.03 7 6 -0.04 -0.05 -0.17 -0.02 0.23 0.03 0.05 -0.01 0.06 8 1 -0.16 -0.16 -0.17 0.00 0.48 -0.06 0.29 -0.01 0.16 9 1 -0.05 -0.04 -0.33 -0.12 0.22 0.27 -0.07 0.00 0.04 10 6 0.16 0.01 0.09 0.12 0.00 -0.05 -0.11 -0.02 -0.10 11 1 0.36 0.04 0.22 0.15 -0.10 0.06 -0.40 0.00 -0.34 12 6 0.16 0.00 0.09 0.11 0.00 -0.05 0.11 -0.02 0.10 13 1 0.36 -0.02 0.21 0.14 0.11 0.05 0.41 0.02 0.34 14 6 -0.04 0.05 -0.17 -0.01 -0.23 0.03 -0.05 -0.01 -0.06 15 1 -0.16 0.16 -0.17 0.02 -0.48 -0.05 -0.29 -0.02 -0.16 16 1 -0.05 0.04 -0.33 -0.11 -0.23 0.27 0.07 0.00 -0.04 7 8 9 A A A Frequencies -- 469.1341 579.5723 591.3985 Red. masses -- 3.5263 2.3740 1.0650 Frc consts -- 0.4573 0.4698 0.2195 IR Inten -- 5.0944 1.6858 1.4879 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.04 2 1 0.31 -0.01 0.15 0.00 0.00 0.00 -0.43 0.02 -0.24 3 1 0.31 0.00 0.11 0.01 0.00 0.00 0.47 -0.02 0.13 4 6 -0.26 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.04 5 1 -0.31 -0.01 -0.11 -0.01 0.00 0.00 0.47 0.04 0.13 6 1 -0.32 -0.02 -0.16 -0.01 0.00 0.00 -0.44 -0.04 -0.24 7 6 0.14 -0.01 0.09 0.03 0.09 -0.06 0.00 -0.01 -0.01 8 1 0.09 0.04 0.04 0.13 0.48 -0.16 -0.06 -0.01 -0.04 9 1 0.16 -0.01 0.15 -0.17 0.09 0.29 0.06 -0.02 0.02 10 6 -0.05 0.02 -0.05 0.12 -0.13 -0.14 -0.01 0.00 -0.02 11 1 -0.22 0.06 -0.20 0.18 -0.05 -0.11 0.03 0.00 0.01 12 6 0.05 0.02 0.05 -0.11 -0.13 0.14 -0.01 0.00 -0.02 13 1 0.22 0.06 0.20 -0.18 -0.05 0.11 0.03 0.00 0.01 14 6 -0.14 -0.01 -0.09 -0.04 0.09 0.06 0.00 0.01 -0.01 15 1 -0.09 0.04 -0.04 -0.15 0.47 0.16 -0.06 0.00 -0.04 16 1 -0.15 -0.01 -0.15 0.17 0.10 -0.29 0.06 0.02 0.02 10 11 12 A A A Frequencies -- 664.1851 774.7529 846.5538 Red. masses -- 1.1283 1.2434 1.0443 Frc consts -- 0.2933 0.4397 0.4409 IR Inten -- 25.3291 0.0115 12.4751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 0.00 0.01 -0.02 0.00 0.04 2 1 0.10 -0.01 0.06 0.03 -0.01 0.02 0.15 0.43 -0.21 3 1 -0.06 0.02 0.00 0.05 0.02 0.03 0.03 -0.42 -0.26 4 6 0.03 0.00 0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.04 5 1 -0.06 -0.02 0.00 -0.05 0.02 -0.03 0.01 0.42 -0.26 6 1 0.10 0.01 0.06 -0.03 -0.01 -0.02 0.17 -0.42 -0.21 7 6 -0.01 -0.02 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 8 1 -0.31 0.11 -0.19 0.35 -0.10 0.21 0.01 0.00 0.01 9 1 0.34 -0.07 0.30 -0.42 0.08 -0.34 0.00 0.00 0.00 10 6 -0.05 0.00 -0.03 0.08 -0.01 0.05 0.00 0.00 0.00 11 1 0.28 -0.03 0.23 -0.03 -0.01 -0.03 0.03 0.00 0.02 12 6 -0.05 0.00 -0.03 -0.08 -0.01 -0.05 0.00 0.00 0.00 13 1 0.28 0.04 0.23 0.04 -0.01 0.04 0.03 0.00 0.02 14 6 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 15 1 -0.30 -0.12 -0.18 -0.35 -0.12 -0.21 0.01 0.00 0.01 16 1 0.33 0.09 0.29 0.42 0.10 0.35 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 912.3257 941.1232 945.3305 Red. masses -- 1.3135 1.2019 1.0418 Frc consts -- 0.6441 0.6272 0.5485 IR Inten -- 2.7730 30.7860 0.3819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 2 1 -0.08 0.00 -0.04 0.03 0.03 0.01 0.46 0.02 0.23 3 1 -0.09 0.00 -0.03 0.01 -0.02 0.00 -0.45 -0.02 -0.14 4 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 5 1 -0.10 0.00 -0.03 0.01 0.02 0.00 0.45 0.00 0.14 6 1 -0.08 -0.01 -0.04 0.04 -0.02 0.01 -0.45 0.00 -0.23 7 6 0.00 0.09 0.03 -0.03 -0.01 -0.04 0.00 0.00 0.00 8 1 -0.13 -0.36 0.11 -0.25 0.11 -0.17 -0.06 -0.02 -0.02 9 1 0.48 0.05 -0.25 0.15 -0.04 0.20 0.00 0.00 -0.03 10 6 0.00 0.06 0.00 0.05 -0.01 0.06 0.02 0.00 0.00 11 1 -0.09 -0.05 -0.01 -0.43 0.07 -0.36 -0.07 0.02 -0.07 12 6 0.00 -0.06 0.00 0.05 0.02 0.06 -0.01 0.00 0.00 13 1 -0.10 0.05 -0.01 -0.43 -0.09 -0.36 0.06 0.02 0.07 14 6 0.00 -0.09 0.03 -0.03 0.01 -0.04 0.00 0.00 0.00 15 1 -0.15 0.35 0.11 -0.24 -0.12 -0.17 0.05 -0.01 0.02 16 1 0.49 -0.03 -0.25 0.15 0.04 0.21 0.01 0.00 0.03 16 17 18 A A A Frequencies -- 980.8997 999.7795 1043.5996 Red. masses -- 1.4509 1.0982 1.5123 Frc consts -- 0.8225 0.6468 0.9704 IR Inten -- 0.2567 4.9551 10.3954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.01 2 1 0.06 -0.01 0.04 -0.28 -0.02 -0.14 0.10 0.01 0.05 3 1 -0.10 0.00 -0.02 -0.29 -0.01 -0.09 0.04 0.03 0.02 4 6 -0.01 0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 5 1 0.10 0.01 0.02 -0.29 0.00 -0.09 -0.04 0.03 -0.02 6 1 -0.06 -0.01 -0.04 -0.29 0.01 -0.14 -0.09 0.01 -0.05 7 6 0.03 -0.02 0.03 -0.02 -0.04 -0.02 -0.03 -0.10 -0.05 8 1 0.16 0.02 0.07 0.38 0.03 0.14 0.35 0.27 0.00 9 1 -0.20 0.01 -0.07 0.22 -0.08 0.28 -0.16 -0.09 0.43 10 6 -0.11 0.02 -0.08 0.02 0.01 0.01 -0.01 0.06 0.07 11 1 0.49 -0.01 0.39 0.02 0.06 -0.02 -0.01 0.22 -0.03 12 6 0.11 0.02 0.08 0.02 -0.01 0.01 0.01 0.06 -0.07 13 1 -0.49 -0.03 -0.39 0.03 -0.06 -0.02 0.00 0.22 0.03 14 6 -0.03 -0.02 -0.03 -0.02 0.04 -0.02 0.03 -0.10 0.05 15 1 -0.16 0.01 -0.07 0.39 -0.01 0.14 -0.36 0.26 0.00 16 1 0.20 0.02 0.07 0.21 0.08 0.28 0.17 -0.09 -0.43 19 20 21 A A A Frequencies -- 1048.7013 1090.5939 1097.9648 Red. masses -- 1.1868 1.3289 1.2061 Frc consts -- 0.7690 0.9313 0.8566 IR Inten -- 6.7887 4.4121 177.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 -0.01 -0.02 -0.06 -0.01 -0.02 2 1 -0.32 -0.03 -0.17 0.20 0.06 0.09 0.35 0.05 0.17 3 1 -0.35 -0.08 -0.12 0.30 -0.01 0.07 0.42 0.05 0.13 4 6 -0.07 0.00 -0.03 0.09 -0.01 0.02 -0.04 0.01 -0.02 5 1 0.35 -0.06 0.12 -0.37 -0.01 -0.09 0.37 -0.04 0.11 6 1 0.32 -0.02 0.17 -0.26 0.06 -0.12 0.32 -0.03 0.15 7 6 0.03 -0.03 0.00 0.07 -0.03 0.04 -0.05 0.01 -0.04 8 1 -0.23 0.16 -0.17 -0.37 0.13 -0.21 0.28 -0.02 0.12 9 1 -0.31 0.02 -0.04 -0.34 0.03 -0.10 0.19 -0.02 0.12 10 6 -0.01 0.02 0.02 -0.01 0.01 0.00 0.00 0.02 0.02 11 1 -0.07 0.06 -0.05 -0.04 0.07 -0.05 0.02 0.06 0.01 12 6 0.01 0.02 -0.02 0.01 0.02 0.00 0.00 -0.02 0.02 13 1 0.06 0.06 0.05 0.03 0.08 0.05 0.03 -0.05 0.02 14 6 -0.03 -0.03 0.00 -0.06 -0.03 -0.03 -0.06 -0.02 -0.05 15 1 0.23 0.17 0.17 0.32 0.14 0.19 0.33 0.05 0.14 16 1 0.32 0.03 0.05 0.30 0.03 0.08 0.24 0.03 0.14 22 23 24 A A A Frequencies -- 1132.2868 1164.5754 1254.7277 Red. masses -- 1.5305 1.3989 1.1427 Frc consts -- 1.1561 1.1178 1.0599 IR Inten -- 0.3504 3.3963 0.7787 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 0.46 -0.14 -0.03 0.00 -0.02 -0.03 0.00 -0.02 3 1 -0.01 -0.44 -0.18 -0.03 0.00 0.00 -0.01 0.01 0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.02 -0.44 0.18 -0.02 0.00 0.00 0.01 0.01 -0.01 6 1 -0.14 0.45 0.14 -0.03 0.00 -0.02 0.03 0.00 0.02 7 6 -0.01 0.00 0.00 0.04 0.03 -0.02 -0.04 0.01 0.05 8 1 0.06 -0.03 0.04 0.01 0.21 -0.09 -0.10 -0.20 0.10 9 1 0.02 0.00 0.02 0.00 0.06 -0.12 -0.03 -0.01 0.07 10 6 0.00 0.00 0.00 -0.06 0.09 0.05 0.01 -0.04 -0.02 11 1 0.02 0.00 0.01 0.16 0.61 -0.12 0.23 0.57 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.10 0.05 -0.01 -0.04 0.02 13 1 -0.02 0.00 -0.01 0.18 -0.60 -0.13 -0.25 0.56 0.22 14 6 0.01 0.00 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.05 15 1 -0.06 -0.04 -0.04 0.02 -0.21 -0.09 0.11 -0.20 -0.10 16 1 -0.03 0.00 -0.02 0.00 -0.06 -0.12 0.03 0.00 -0.07 25 26 27 A A A Frequencies -- 1298.3812 1316.3025 1328.6792 Red. masses -- 1.2146 1.0208 1.1106 Frc consts -- 1.2064 1.0420 1.1552 IR Inten -- 2.6031 0.0872 5.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 2 1 0.00 0.05 -0.03 0.08 0.43 -0.24 0.07 0.33 -0.24 3 1 -0.02 0.06 0.03 -0.11 0.43 0.23 -0.11 0.34 0.23 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 5 1 -0.01 -0.06 0.03 -0.10 -0.43 0.23 0.10 0.35 -0.23 6 1 0.00 -0.05 -0.03 0.10 -0.42 -0.24 -0.08 0.33 0.24 7 6 0.03 -0.02 -0.03 0.00 0.00 0.01 0.02 0.01 -0.02 8 1 0.14 0.41 -0.14 -0.02 -0.04 0.01 -0.07 -0.23 0.05 9 1 0.13 0.01 -0.25 -0.03 0.00 0.01 -0.14 0.00 0.22 10 6 -0.03 0.07 0.04 0.01 -0.01 -0.01 0.01 0.02 -0.01 11 1 -0.19 -0.36 0.17 0.02 0.04 -0.02 -0.03 -0.10 0.03 12 6 -0.03 -0.07 0.04 0.00 0.01 -0.01 -0.01 0.02 0.01 13 1 -0.20 0.35 0.17 0.02 -0.04 -0.02 0.03 -0.10 -0.03 14 6 0.02 0.02 -0.03 0.00 0.00 0.01 -0.02 0.01 0.01 15 1 0.16 -0.41 -0.14 -0.03 0.04 0.01 0.08 -0.23 -0.05 16 1 0.13 0.00 -0.25 -0.03 0.00 0.01 0.14 0.01 -0.22 28 29 30 A A A Frequencies -- 1330.6078 1369.5220 1562.6105 Red. masses -- 1.0973 1.7815 6.3690 Frc consts -- 1.1447 1.9687 9.1627 IR Inten -- 24.7586 20.5513 0.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.06 0.35 -0.02 2 1 0.05 0.21 -0.15 0.01 0.02 -0.01 0.08 0.03 0.27 3 1 -0.07 0.20 0.14 0.00 0.01 0.01 0.23 0.03 -0.14 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.36 -0.02 5 1 0.06 0.21 -0.14 0.00 -0.01 0.01 0.23 -0.02 -0.14 6 1 -0.06 0.21 0.15 0.01 -0.02 -0.01 0.08 -0.03 0.27 7 6 -0.02 -0.02 0.03 0.07 0.03 -0.08 -0.07 -0.14 0.15 8 1 0.11 0.38 -0.08 -0.09 -0.32 0.01 -0.21 0.13 -0.03 9 1 0.24 -0.01 -0.35 -0.32 0.03 0.43 -0.09 -0.10 -0.05 10 6 -0.02 -0.02 0.02 -0.03 0.15 0.03 0.12 0.19 -0.12 11 1 0.03 0.13 -0.04 -0.12 -0.18 0.13 0.03 0.04 -0.12 12 6 0.02 -0.02 -0.02 -0.02 -0.15 0.03 0.13 -0.19 -0.12 13 1 -0.04 0.13 0.04 -0.13 0.18 0.13 0.03 -0.04 -0.12 14 6 0.02 -0.02 -0.03 0.07 -0.02 -0.08 -0.07 0.14 0.15 15 1 -0.12 0.37 0.08 -0.10 0.32 0.01 -0.21 -0.14 -0.03 16 1 -0.24 -0.02 0.35 -0.32 -0.05 0.43 -0.10 0.10 -0.05 31 32 33 A A A Frequencies -- 1669.5911 1687.0528 2706.0083 Red. masses -- 8.6748 7.7374 1.0857 Frc consts -- 14.2472 12.9748 4.6839 IR Inten -- 2.0800 0.0815 0.7045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.40 0.00 -0.01 0.00 0.00 0.02 0.00 -0.05 2 1 -0.09 0.03 0.19 0.03 0.02 0.01 -0.21 0.28 0.35 3 1 0.09 0.03 -0.19 0.00 0.01 0.01 -0.08 -0.28 0.38 4 6 0.01 -0.40 0.00 0.01 -0.01 0.00 -0.02 0.00 0.05 5 1 0.09 -0.03 -0.19 0.00 0.01 -0.01 0.09 -0.27 -0.38 6 1 -0.09 -0.03 0.19 -0.03 0.01 -0.01 0.20 0.29 -0.35 7 6 0.14 0.15 -0.15 0.21 0.20 -0.22 0.00 -0.01 -0.01 8 1 0.09 -0.12 -0.06 0.11 -0.15 -0.12 -0.05 0.04 0.11 9 1 0.01 0.12 -0.01 -0.02 0.18 0.07 0.01 0.07 0.00 10 6 -0.15 -0.27 0.15 -0.25 -0.23 0.25 0.00 0.00 0.00 11 1 -0.05 -0.03 0.12 0.03 0.33 0.03 0.02 -0.02 -0.02 12 6 -0.17 0.27 0.15 0.25 -0.21 -0.25 0.00 0.00 0.00 13 1 -0.05 0.02 0.12 -0.04 0.33 -0.03 -0.02 -0.02 0.03 14 6 0.15 -0.15 -0.16 -0.21 0.19 0.22 0.00 -0.01 0.01 15 1 0.09 0.12 -0.06 -0.10 -0.15 0.11 0.05 0.05 -0.12 16 1 0.02 -0.12 0.00 0.01 0.18 -0.07 -0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2709.9811 2712.3932 2738.3917 Red. masses -- 1.0887 1.0878 1.1065 Frc consts -- 4.7109 4.7152 4.8887 IR Inten -- 20.2788 16.0171 82.2460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.06 2 1 0.02 -0.02 -0.03 -0.05 0.06 0.08 0.22 -0.29 -0.36 3 1 0.00 0.00 0.00 -0.02 -0.06 0.09 0.08 0.28 -0.38 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.06 5 1 0.01 -0.02 -0.02 0.02 -0.06 -0.09 0.09 -0.28 -0.38 6 1 0.02 0.04 -0.04 0.04 0.06 -0.07 0.21 0.30 -0.36 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.21 0.16 0.48 0.21 -0.17 -0.49 0.01 0.00 -0.02 9 1 0.05 0.35 0.01 -0.05 -0.39 -0.01 -0.01 -0.05 0.00 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.12 -0.12 0.10 0.16 -0.02 0.02 0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.10 0.09 -0.13 0.11 0.10 -0.14 -0.02 -0.02 0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.03 0.00 0.00 0.00 15 1 -0.22 -0.18 0.52 -0.19 -0.16 0.44 0.01 0.00 -0.02 16 1 0.06 -0.38 0.01 0.06 -0.36 0.01 -0.01 0.05 0.00 37 38 39 A A A Frequencies -- 2751.5705 2760.9225 2765.8847 Red. masses -- 1.0743 1.0766 1.0508 Frc consts -- 4.7923 4.8352 4.7363 IR Inten -- 45.6534 134.8792 48.1621 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 0.03 -0.01 2 1 -0.01 0.01 0.01 0.08 -0.09 -0.13 0.17 -0.20 -0.29 3 1 0.01 0.02 -0.03 -0.03 -0.08 0.13 -0.09 -0.24 0.37 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 5 1 -0.01 0.02 0.03 -0.03 0.08 0.13 -0.09 0.21 0.34 6 1 0.01 0.01 -0.01 0.07 0.09 -0.13 0.15 0.19 -0.26 7 6 0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 0.01 -0.01 8 1 -0.05 0.04 0.12 0.04 -0.02 -0.09 -0.07 0.07 0.17 9 1 0.02 0.16 0.01 -0.02 -0.16 -0.01 -0.02 -0.22 -0.02 10 6 0.03 -0.03 -0.04 -0.03 0.02 0.04 0.01 0.00 -0.01 11 1 -0.36 0.29 0.48 0.35 -0.28 -0.46 -0.12 0.10 0.16 12 6 -0.03 -0.03 0.04 -0.03 -0.02 0.04 0.01 0.01 -0.01 13 1 0.35 0.31 -0.48 0.34 0.29 -0.46 -0.12 -0.11 0.17 14 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.02 -0.02 15 1 0.05 0.04 -0.12 0.04 0.02 -0.08 -0.09 -0.09 0.22 16 1 -0.03 0.16 -0.01 -0.02 0.16 -0.01 -0.04 0.30 -0.03 40 41 42 A A A Frequencies -- 2767.3240 2775.5251 2777.7794 Red. masses -- 1.0530 1.0519 1.0536 Frc consts -- 4.7512 4.7742 4.7896 IR Inten -- 40.6042 35.1199 160.0883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 2 1 0.06 -0.08 -0.11 0.12 -0.14 -0.21 -0.19 0.23 0.32 3 1 -0.03 -0.09 0.14 -0.05 -0.14 0.22 0.09 0.24 -0.37 4 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 5 1 0.05 -0.13 -0.20 -0.04 0.11 0.18 -0.10 0.25 0.39 6 1 -0.09 -0.12 0.16 0.10 0.12 -0.17 0.19 0.25 -0.34 7 6 -0.02 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 8 1 0.14 -0.14 -0.34 0.12 -0.12 -0.29 0.07 -0.07 -0.16 9 1 0.05 0.53 0.05 0.05 0.50 0.04 0.02 0.24 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 -0.03 -0.03 0.02 0.03 0.03 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 -0.02 -0.02 0.03 -0.03 -0.02 0.04 14 6 0.02 -0.03 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.01 15 1 -0.13 -0.14 0.31 0.12 0.13 -0.30 -0.06 -0.06 0.14 16 1 -0.06 0.50 -0.04 0.07 -0.51 0.04 -0.02 0.19 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.56027 477.40970 749.71953 X 0.99954 -0.00731 -0.02930 Y 0.00730 0.99997 -0.00058 Z 0.02930 0.00036 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20843 0.18142 0.11553 Rotational constants (GHZ): 4.34291 3.78028 2.40722 1 imaginary frequencies ignored. Zero-point vibrational energy 339737.8 (Joules/Mol) 81.19928 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.96 304.49 350.77 472.24 502.55 (Kelvin) 674.98 833.87 850.89 955.61 1114.70 1218.00 1312.63 1354.06 1360.12 1411.29 1438.46 1501.51 1508.85 1569.12 1579.72 1629.11 1675.56 1805.27 1868.08 1893.86 1911.67 1914.45 1970.43 2248.25 2402.17 2427.29 3893.34 3899.05 3902.52 3939.93 3958.89 3972.35 3979.49 3981.56 3993.36 3996.60 Zero-point correction= 0.129399 (Hartree/Particle) Thermal correction to Energy= 0.136061 Thermal correction to Enthalpy= 0.137005 Thermal correction to Gibbs Free Energy= 0.099527 Sum of electronic and zero-point Energies= 0.238322 Sum of electronic and thermal Energies= 0.244984 Sum of electronic and thermal Enthalpies= 0.245928 Sum of electronic and thermal Free Energies= 0.208450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.380 25.166 78.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.500 Vibrational 83.602 19.204 13.249 Vibration 1 0.604 1.949 3.440 Vibration 2 0.643 1.823 2.030 Vibration 3 0.659 1.773 1.775 Vibration 4 0.711 1.619 1.269 Vibration 5 0.727 1.577 1.169 Vibration 6 0.826 1.319 0.740 Vibration 7 0.936 1.075 0.486 Vibration 8 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.166245D-45 -45.779251 -105.410621 Total V=0 0.549752D+14 13.740167 31.637904 Vib (Bot) 0.411996D-58 -58.385107 -134.436676 Vib (Bot) 1 0.203660D+01 0.308905 0.711280 Vib (Bot) 2 0.937893D+00 -0.027847 -0.064120 Vib (Bot) 3 0.802871D+00 -0.095354 -0.219561 Vib (Bot) 4 0.569891D+00 -0.244208 -0.562310 Vib (Bot) 5 0.528459D+00 -0.276988 -0.637789 Vib (Bot) 6 0.359806D+00 -0.443932 -1.022190 Vib (Bot) 7 0.263034D+00 -0.579987 -1.335471 Vib (Bot) 8 0.254717D+00 -0.593942 -1.367603 Vib (V=0) 0.136242D+02 1.134311 2.611848 Vib (V=0) 1 0.259708D+01 0.414485 0.954386 Vib (V=0) 2 0.156285D+01 0.193916 0.446509 Vib (V=0) 3 0.144583D+01 0.160118 0.368686 Vib (V=0) 4 0.125814D+01 0.099729 0.229634 Vib (V=0) 5 0.122751D+01 0.089025 0.204987 Vib (V=0) 6 0.111600D+01 0.047666 0.109754 Vib (V=0) 7 0.106497D+01 0.027336 0.062943 Vib (V=0) 8 0.106114D+01 0.025774 0.059346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138057D+06 5.140058 11.835422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010743909 0.000017673 0.016858011 2 1 -0.000009628 0.000002647 0.000025705 3 1 -0.000008878 -0.000000522 0.000020796 4 6 0.002443535 0.010671229 0.016363194 5 1 -0.000004717 -0.000008787 0.000005355 6 1 -0.000003301 -0.000005653 0.000015805 7 6 -0.002401522 -0.010680159 -0.016358693 8 1 -0.000015086 0.000009991 -0.000026882 9 1 -0.000010479 0.000004026 0.000001693 10 6 -0.000009656 0.000014986 -0.000001602 11 1 0.000000757 -0.000004353 0.000000500 12 6 0.000004639 -0.000021864 0.000001678 13 1 -0.000003682 0.000000678 -0.000002256 14 6 -0.010734560 0.000033743 -0.016907586 15 1 0.000007646 -0.000023139 0.000008902 16 1 0.000001023 -0.000010498 -0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.016907586 RMS 0.005729615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010506229 RMS 0.002017191 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00336 0.00682 0.00881 0.01090 0.01289 Eigenvalues --- 0.01384 0.01474 0.01733 0.01899 0.02174 Eigenvalues --- 0.02271 0.02425 0.02532 0.02794 0.03693 Eigenvalues --- 0.04139 0.04519 0.05087 0.06399 0.07324 Eigenvalues --- 0.07489 0.07881 0.09611 0.10654 0.11018 Eigenvalues --- 0.12752 0.21328 0.22198 0.22926 0.24769 Eigenvalues --- 0.26467 0.26927 0.27063 0.27361 0.27678 Eigenvalues --- 0.27823 0.39697 0.60871 0.61249 0.68838 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 44.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034018 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04583 -0.00001 0.00000 -0.00006 -0.00006 2.04577 R2 2.04666 -0.00003 0.00000 0.00009 0.00009 2.04675 R3 2.56531 -0.00119 0.00000 0.00002 0.00002 2.56533 R4 4.14544 0.01051 0.00000 0.00000 0.00000 4.14544 R5 4.37466 0.00391 0.00000 -0.00052 -0.00052 4.37414 R6 4.50569 0.00490 0.00000 0.00041 0.00041 4.50610 R7 5.51552 -0.00065 0.00000 0.00008 0.00008 5.51560 R8 2.04644 -0.00009 0.00000 0.00007 0.00007 2.04651 R9 2.04555 -0.00001 0.00000 -0.00005 -0.00005 2.04550 R10 4.15740 0.00957 0.00000 0.00000 0.00000 4.15740 R11 4.37677 0.00409 0.00000 0.00095 0.00095 4.37772 R12 4.51167 0.00487 0.00000 -0.00040 -0.00040 4.51127 R13 2.05025 0.00067 0.00000 0.00006 0.00006 2.05030 R14 2.04456 -0.00001 0.00000 -0.00006 -0.00006 2.04450 R15 2.56571 0.00075 0.00000 0.00005 0.00005 2.56576 R16 2.06008 0.00000 0.00000 0.00001 0.00001 2.06009 R17 2.71881 0.00119 0.00000 -0.00004 -0.00004 2.71877 R18 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R19 2.56611 0.00052 0.00000 0.00006 0.00006 2.56616 R20 2.05052 0.00082 0.00000 0.00003 0.00003 2.05055 R21 2.04476 -0.00001 0.00000 -0.00007 -0.00007 2.04468 A1 1.99278 -0.00053 0.00000 -0.00017 -0.00017 1.99261 A2 2.13018 0.00026 0.00000 0.00023 0.00023 2.13041 A3 1.22587 0.00077 0.00000 0.00067 0.00067 1.22653 A4 2.12641 0.00071 0.00000 -0.00017 -0.00017 2.12624 A5 1.72461 0.00051 0.00000 -0.00041 -0.00041 1.72420 A6 1.16353 0.00301 0.00000 -0.00018 -0.00018 1.16335 A7 2.12687 0.00049 0.00000 -0.00011 -0.00011 2.12675 A8 2.13082 0.00022 0.00000 0.00014 0.00014 2.13096 A9 1.72547 0.00029 0.00000 0.00003 0.00003 1.72549 A10 1.99283 -0.00032 0.00000 -0.00006 -0.00006 1.99277 A11 1.97495 -0.00243 0.00000 -0.00025 -0.00025 1.97469 A12 1.22404 0.00077 0.00000 0.00046 0.00046 1.22449 A13 1.16678 0.00256 0.00000 0.00017 0.00017 1.16695 A14 1.89138 -0.00303 0.00000 0.00056 0.00056 1.89194 A15 1.51054 0.00044 0.00000 -0.00023 -0.00023 1.51031 A16 1.55407 0.00167 0.00000 -0.00012 -0.00012 1.55396 A17 1.97684 0.00028 0.00000 0.00020 0.00020 1.97705 A18 2.14620 -0.00028 0.00000 -0.00029 -0.00029 2.14591 A19 2.12707 0.00023 0.00000 0.00003 0.00003 2.12711 A20 1.22544 0.00288 0.00000 -0.00042 -0.00042 1.22502 A21 2.11011 -0.00037 0.00000 0.00000 0.00000 2.11010 A22 2.11832 0.00074 0.00000 -0.00004 -0.00004 2.11828 A23 2.04192 -0.00036 0.00000 0.00005 0.00005 2.04197 A24 2.04199 -0.00023 0.00000 0.00009 0.00009 2.04208 A25 2.11815 0.00048 0.00000 -0.00010 -0.00010 2.11805 A26 2.11009 -0.00024 0.00000 0.00003 0.00003 2.11011 A27 1.55538 0.00179 0.00000 -0.00021 -0.00021 1.55517 A28 1.50786 0.00059 0.00000 0.00042 0.00042 1.50828 A29 2.14555 -0.00019 0.00000 -0.00025 -0.00025 2.14530 A30 2.12662 0.00035 0.00000 0.00005 0.00005 2.12667 A31 1.97682 0.00017 0.00000 0.00021 0.00021 1.97702 A32 1.22045 0.00341 0.00000 0.00022 0.00022 1.22067 D1 1.47161 -0.00024 0.00000 0.00045 0.00045 1.47207 D2 -1.94130 0.00150 0.00000 0.00004 0.00004 -1.94125 D3 2.85136 0.00161 0.00000 -0.00047 -0.00047 2.85089 D4 -0.00252 0.00000 0.00000 -0.00031 -0.00031 -0.00283 D5 -1.26000 -0.00107 0.00000 -0.00086 -0.00086 -1.26086 D6 0.00239 -0.00015 0.00000 0.00004 0.00004 0.00243 D7 -2.85150 -0.00176 0.00000 0.00020 0.00020 -2.85129 D8 2.17421 -0.00283 0.00000 -0.00034 -0.00034 2.17387 D9 -2.17268 0.00281 0.00000 0.00005 0.00005 -2.17263 D10 1.25662 0.00120 0.00000 0.00022 0.00022 1.25684 D11 -0.00086 0.00013 0.00000 -0.00033 -0.00033 -0.00119 D12 -2.13863 -0.00079 0.00000 0.00089 0.00089 -2.13774 D13 2.03285 -0.00087 0.00000 0.00054 0.00054 2.03339 D14 1.94177 -0.00064 0.00000 0.00048 0.00048 1.94225 D15 -2.21235 -0.00047 0.00000 0.00052 0.00052 -2.21182 D16 1.93947 -0.00139 0.00000 -0.00012 -0.00012 1.93935 D17 -1.46880 0.00018 0.00000 -0.00024 -0.00024 -1.46904 D18 -0.11280 0.00005 0.00000 0.00017 0.00017 -0.11263 D19 -2.03092 0.00067 0.00000 -0.00008 -0.00008 -2.03100 D20 0.24447 0.00008 0.00000 -0.00034 -0.00034 0.24412 D21 2.14010 0.00056 0.00000 -0.00020 -0.00020 2.13990 D22 0.23494 0.00004 0.00000 -0.00024 -0.00024 0.23470 D23 2.21388 0.00025 0.00000 -0.00006 -0.00006 2.21383 D24 -1.93982 0.00032 0.00000 0.00000 0.00000 -1.93982 D25 -0.10656 0.00008 0.00000 0.00010 0.00010 -0.10646 D26 -1.75111 0.00085 0.00000 0.00003 0.00003 -1.75108 D27 1.65984 -0.00012 0.00000 0.00023 0.00023 1.66007 D28 -1.47267 -0.00138 0.00000 0.00033 0.00033 -1.47234 D29 1.49228 -0.00129 0.00000 0.00036 0.00036 1.49264 D30 2.86630 0.00121 0.00000 -0.00021 -0.00021 2.86609 D31 -0.45194 0.00131 0.00000 -0.00017 -0.00017 -0.45212 D32 0.01672 0.00017 0.00000 -0.00001 -0.00001 0.01671 D33 2.98166 0.00026 0.00000 0.00002 0.00002 2.98168 D34 -2.97092 -0.00007 0.00000 -0.00057 -0.00057 -2.97149 D35 -0.00016 -0.00005 0.00000 -0.00046 -0.00046 -0.00062 D36 0.00063 0.00001 0.00000 -0.00054 -0.00054 0.00009 D37 2.97139 0.00004 0.00000 -0.00043 -0.00043 2.97096 D38 -1.49604 0.00164 0.00000 0.00019 0.00019 -1.49585 D39 0.45534 -0.00158 0.00000 -0.00026 -0.00026 0.45507 D40 -2.98312 -0.00015 0.00000 -0.00017 -0.00017 -2.98329 D41 1.46809 0.00166 0.00000 0.00031 0.00031 1.46840 D42 -2.86372 -0.00156 0.00000 -0.00014 -0.00014 -2.86386 D43 -0.01898 -0.00012 0.00000 -0.00005 -0.00005 -0.01903 D44 -1.66539 0.00052 0.00000 0.00014 0.00014 -1.66525 D45 1.75008 -0.00084 0.00000 0.00008 0.00008 1.75016 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-5.977725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = 0.0 ! ! R2 R(1,3) 1.083 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3575 -DE/DX = -0.0012 ! ! R4 R(1,14) 2.1937 -DE/DX = 0.0105 ! ! R5 R(1,15) 2.315 -DE/DX = 0.0039 ! ! R6 R(3,14) 2.3843 -DE/DX = 0.0049 ! ! R7 R(3,15) 2.9187 -DE/DX = -0.0006 ! ! R8 R(4,5) 1.0829 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.0825 -DE/DX = 0.0 ! ! R10 R(4,7) 2.2 -DE/DX = 0.0096 ! ! R11 R(4,8) 2.3161 -DE/DX = 0.0041 ! ! R12 R(5,7) 2.3875 -DE/DX = 0.0049 ! ! R13 R(7,8) 1.0849 -DE/DX = 0.0007 ! ! R14 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(7,10) 1.3577 -DE/DX = 0.0007 ! ! R16 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R17 R(10,12) 1.4387 -DE/DX = 0.0012 ! ! R18 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R19 R(12,14) 1.3579 -DE/DX = 0.0005 ! ! R20 R(14,15) 1.0851 -DE/DX = 0.0008 ! ! R21 R(14,16) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1778 -DE/DX = -0.0005 ! ! A2 A(2,1,4) 122.0505 -DE/DX = 0.0003 ! ! A3 A(2,1,15) 70.237 -DE/DX = 0.0008 ! ! A4 A(3,1,4) 121.8342 -DE/DX = 0.0007 ! ! A5 A(4,1,15) 98.8127 -DE/DX = 0.0005 ! ! A6 A(1,3,14) 66.6653 -DE/DX = 0.003 ! ! A7 A(1,4,5) 121.8605 -DE/DX = 0.0005 ! ! A8 A(1,4,6) 122.0869 -DE/DX = 0.0002 ! ! A9 A(1,4,8) 98.862 -DE/DX = 0.0003 ! ! A10 A(5,4,6) 114.1809 -DE/DX = -0.0003 ! ! A11 A(5,4,8) 113.1562 -DE/DX = -0.0024 ! ! A12 A(6,4,8) 70.132 -DE/DX = 0.0008 ! ! A13 A(4,5,7) 66.8516 -DE/DX = 0.0026 ! ! A14 A(5,7,8) 108.3679 -DE/DX = -0.003 ! ! A15 A(5,7,9) 86.5475 -DE/DX = 0.0004 ! ! A16 A(5,7,10) 89.0418 -DE/DX = 0.0017 ! ! A17 A(8,7,9) 113.2647 -DE/DX = 0.0003 ! ! A18 A(8,7,10) 122.9681 -DE/DX = -0.0003 ! ! A19 A(9,7,10) 121.8724 -DE/DX = 0.0002 ! ! A20 A(4,8,7) 70.2124 -DE/DX = 0.0029 ! ! A21 A(7,10,11) 120.9003 -DE/DX = -0.0004 ! ! A22 A(7,10,12) 121.371 -DE/DX = 0.0007 ! ! A23 A(11,10,12) 116.9932 -DE/DX = -0.0004 ! ! A24 A(10,12,13) 116.9976 -DE/DX = -0.0002 ! ! A25 A(10,12,14) 121.361 -DE/DX = 0.0005 ! ! A26 A(13,12,14) 120.899 -DE/DX = -0.0002 ! ! A27 A(3,14,12) 89.1167 -DE/DX = 0.0018 ! ! A28 A(3,14,16) 86.3942 -DE/DX = 0.0006 ! ! A29 A(12,14,15) 122.931 -DE/DX = -0.0002 ! ! A30 A(12,14,16) 121.8461 -DE/DX = 0.0003 ! ! A31 A(15,14,16) 113.2632 -DE/DX = 0.0002 ! ! A32 A(1,15,14) 69.9267 -DE/DX = 0.0034 ! ! D1 D(2,1,3,14) 84.3173 -DE/DX = -0.0002 ! ! D2 D(4,1,3,14) -111.2281 -DE/DX = 0.0015 ! ! D3 D(2,1,4,5) 163.3711 -DE/DX = 0.0016 ! ! D4 D(2,1,4,6) -0.1445 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -72.1926 -DE/DX = -0.0011 ! ! D6 D(3,1,4,5) 0.1368 -DE/DX = -0.0002 ! ! D7 D(3,1,4,6) -163.3788 -DE/DX = -0.0018 ! ! D8 D(3,1,4,8) 124.5731 -DE/DX = -0.0028 ! ! D9 D(15,1,4,5) -124.4854 -DE/DX = 0.0028 ! ! D10 D(15,1,4,6) 71.999 -DE/DX = 0.0012 ! ! D11 D(15,1,4,8) -0.0491 -DE/DX = 0.0001 ! ! D12 D(2,1,15,14) -122.5348 -DE/DX = -0.0008 ! ! D13 D(4,1,15,14) 116.4736 -DE/DX = -0.0009 ! ! D14 D(1,3,14,12) 111.2553 -DE/DX = -0.0006 ! ! D15 D(1,3,14,16) -126.7582 -DE/DX = -0.0005 ! ! D16 D(1,4,5,7) 111.1235 -DE/DX = -0.0014 ! ! D17 D(6,4,5,7) -84.1563 -DE/DX = 0.0002 ! ! D18 D(8,4,5,7) -6.4628 -DE/DX = 0.0001 ! ! D19 D(1,4,8,7) -116.3633 -DE/DX = 0.0007 ! ! D20 D(5,4,8,7) 14.007 -DE/DX = 0.0001 ! ! D21 D(6,4,8,7) 122.6188 -DE/DX = 0.0006 ! ! D22 D(4,5,7,8) 13.4612 -DE/DX = 0.0 ! ! D23 D(4,5,7,9) 126.8462 -DE/DX = 0.0002 ! ! D24 D(4,5,7,10) -111.1435 -DE/DX = 0.0003 ! ! D25 D(5,7,8,4) -6.1056 -DE/DX = 0.0001 ! ! D26 D(9,7,8,4) -100.3312 -DE/DX = 0.0009 ! ! D27 D(10,7,8,4) 95.1018 -DE/DX = -0.0001 ! ! D28 D(5,7,10,11) -84.3776 -DE/DX = -0.0014 ! ! D29 D(5,7,10,12) 85.5011 -DE/DX = -0.0013 ! ! D30 D(8,7,10,11) 164.227 -DE/DX = 0.0012 ! ! D31 D(8,7,10,12) -25.8944 -DE/DX = 0.0013 ! ! D32 D(9,7,10,11) 0.9578 -DE/DX = 0.0002 ! ! D33 D(9,7,10,12) 170.8365 -DE/DX = 0.0003 ! ! D34 D(7,10,12,13) -170.2213 -DE/DX = -0.0001 ! ! D35 D(7,10,12,14) -0.0092 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0359 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 170.248 -DE/DX = 0.0 ! ! D38 D(10,12,14,3) -85.7167 -DE/DX = 0.0016 ! ! D39 D(10,12,14,15) 26.0888 -DE/DX = -0.0016 ! ! D40 D(10,12,14,16) -170.9199 -DE/DX = -0.0001 ! ! D41 D(13,12,14,3) 84.1156 -DE/DX = 0.0017 ! ! D42 D(13,12,14,15) -164.0789 -DE/DX = -0.0016 ! ! D43 D(13,12,14,16) -1.0877 -DE/DX = -0.0001 ! ! D44 D(12,14,15,1) -95.4201 -DE/DX = 0.0005 ! ! 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THOREAU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:52:58 2018.