Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7272. 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 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_ d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56045 0.91115 -0.44732 H 0.52418 0.87775 -1.52183 C 1.67888 0.37945 0.18076 H 1.76981 0.38519 1.25087 C -0.51424 1.48314 0.22047 H -1.35587 1.88038 -0.312 H 2.48356 -0.05182 -0.38152 H -0.53286 1.54401 1.29257 C -0.59356 -0.94544 0.44697 H -0.63643 -0.99398 1.52067 C -1.66705 -0.36985 -0.21966 H -1.67924 -0.29418 -1.2909 C 0.53162 -1.46248 -0.18127 H 1.33503 -1.89732 0.38009 H -2.51413 0.01553 0.31289 H 0.62927 -1.44139 -1.2506 Add virtual bond connecting atoms C11 and C5 Dist= 4.21D+00. Add virtual bond connecting atoms C11 and H6 Dist= 4.30D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H14 and H7 Dist= 4.35D+00. The following ModRedundant input section has been read: B 3 13 D B 5 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,5) 1.3885 estimate D2E/DX2 ! ! R4 R(3,4) 1.074 estimate D2E/DX2 ! ! R5 R(3,7) 1.0722 estimate D2E/DX2 ! ! R6 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,14) 2.3112 estimate D2E/DX2 ! ! R8 R(5,6) 1.0722 estimate D2E/DX2 ! ! R9 R(5,8) 1.074 estimate D2E/DX2 ! ! R10 R(5,11) 2.2263 calc D2E/DXDY, step= 0.0026 ! ! R11 R(6,11) 2.2735 estimate D2E/DX2 ! ! R12 R(7,14) 2.3033 estimate D2E/DX2 ! ! R13 R(9,10) 1.0756 estimate D2E/DX2 ! ! R14 R(9,11) 1.3885 estimate D2E/DX2 ! ! R15 R(9,13) 1.3885 estimate D2E/DX2 ! ! R16 R(11,12) 1.074 estimate D2E/DX2 ! ! R17 R(11,15) 1.0722 estimate D2E/DX2 ! ! R18 R(13,14) 1.0722 estimate D2E/DX2 ! ! R19 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8473 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.8473 estimate D2E/DX2 ! ! A3 A(3,1,5) 124.3054 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.1212 estimate D2E/DX2 ! ! A5 A(1,3,7) 121.4197 estimate D2E/DX2 ! ! A6 A(1,3,13) 79.9869 estimate D2E/DX2 ! ! A7 A(1,3,14) 107.241 estimate D2E/DX2 ! ! A8 A(4,3,7) 117.4591 estimate D2E/DX2 ! ! A9 A(4,3,13) 102.2741 estimate D2E/DX2 ! ! A10 A(4,3,14) 86.0963 estimate D2E/DX2 ! ! A11 A(7,3,13) 88.1838 estimate D2E/DX2 ! ! A12 A(1,5,6) 121.4197 estimate D2E/DX2 ! ! A13 A(1,5,8) 121.1212 estimate D2E/DX2 ! ! A14 A(1,5,11) 87.87 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.4591 estimate D2E/DX2 ! ! A16 A(8,5,11) 103.6236 estimate D2E/DX2 ! ! A17 A(10,9,11) 117.8473 estimate D2E/DX2 ! ! A18 A(10,9,13) 117.8473 estimate D2E/DX2 ! ! A19 A(11,9,13) 124.3054 estimate D2E/DX2 ! ! A20 A(5,11,9) 81.3603 estimate D2E/DX2 ! ! A21 A(5,11,12) 98.3037 estimate D2E/DX2 ! ! A22 A(5,11,15) 90.6728 estimate D2E/DX2 ! ! A23 A(6,11,9) 108.9027 estimate D2E/DX2 ! ! A24 A(6,11,12) 83.7596 estimate D2E/DX2 ! ! A25 A(6,11,15) 76.8539 estimate D2E/DX2 ! ! A26 A(9,11,12) 121.1212 estimate D2E/DX2 ! ! A27 A(9,11,15) 121.4197 estimate D2E/DX2 ! ! A28 A(12,11,15) 117.4591 estimate D2E/DX2 ! ! A29 A(3,13,9) 92.0835 estimate D2E/DX2 ! ! A30 A(3,13,16) 95.7385 estimate D2E/DX2 ! ! A31 A(9,13,14) 121.4197 estimate D2E/DX2 ! ! A32 A(9,13,16) 121.1212 estimate D2E/DX2 ! ! A33 A(14,13,16) 117.4591 estimate D2E/DX2 ! ! A34 A(7,14,13) 82.8525 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,3,13) -81.6296 estimate D2E/DX2 ! ! D4 D(2,1,3,14) -84.0249 estimate D2E/DX2 ! ! D5 D(5,1,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(5,1,3,7) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,3,13) 98.3704 estimate D2E/DX2 ! ! D8 D(5,1,3,14) 95.9751 estimate D2E/DX2 ! ! D9 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,5,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,5,11) 75.3522 estimate D2E/DX2 ! ! D12 D(3,1,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,1,5,8) 0.0 estimate D2E/DX2 ! ! D14 D(3,1,5,11) -104.6478 estimate D2E/DX2 ! ! D15 D(1,3,13,9) -53.5776 estimate D2E/DX2 ! ! D16 D(1,3,13,16) 67.9866 estimate D2E/DX2 ! ! D17 D(4,3,13,9) 66.337 estimate D2E/DX2 ! ! D18 D(4,3,13,16) -172.0988 estimate D2E/DX2 ! ! D19 D(7,3,13,9) -175.9372 estimate D2E/DX2 ! ! D20 D(7,3,13,16) -54.373 estimate D2E/DX2 ! ! D21 D(1,5,11,9) 56.6038 estimate D2E/DX2 ! ! D22 D(1,5,11,12) -63.8035 estimate D2E/DX2 ! ! D23 D(1,5,11,15) 178.3083 estimate D2E/DX2 ! ! D24 D(8,5,11,9) -64.9411 estimate D2E/DX2 ! ! D25 D(8,5,11,12) 174.6515 estimate D2E/DX2 ! ! D26 D(8,5,11,15) 56.7634 estimate D2E/DX2 ! ! D27 D(13,7,14,3) -60.3021 estimate D2E/DX2 ! ! D28 D(10,9,11,5) 85.4746 estimate D2E/DX2 ! ! D29 D(10,9,11,6) 85.841 estimate D2E/DX2 ! ! D30 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D31 D(10,9,11,15) 0.0 estimate D2E/DX2 ! ! D32 D(13,9,11,5) -94.5254 estimate D2E/DX2 ! ! D33 D(13,9,11,6) -94.159 estimate D2E/DX2 ! ! D34 D(13,9,11,12) 0.0 estimate D2E/DX2 ! ! D35 D(13,9,11,15) 180.0 estimate D2E/DX2 ! ! D36 D(10,9,13,3) -82.0193 estimate D2E/DX2 ! ! D37 D(10,9,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(10,9,13,16) 180.0 estimate D2E/DX2 ! ! D39 D(11,9,13,3) 97.9807 estimate D2E/DX2 ! ! D40 D(11,9,13,14) 180.0 estimate D2E/DX2 ! ! D41 D(11,9,13,16) 0.0 estimate D2E/DX2 ! ! D42 D(9,13,14,7) -112.2186 estimate D2E/DX2 ! ! D43 D(16,13,14,7) 67.7814 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560452 0.911153 -0.447318 2 1 0 0.524183 0.877746 -1.521831 3 6 0 1.678880 0.379453 0.180759 4 1 0 1.769814 0.385186 1.250871 5 6 0 -0.514237 1.483142 0.220470 6 1 0 -1.355871 1.880380 -0.311997 7 1 0 2.483563 -0.051821 -0.381518 8 1 0 -0.532864 1.544012 1.292565 9 6 0 -0.593561 -0.945438 0.446975 10 1 0 -0.636427 -0.993977 1.520667 11 6 0 -1.667047 -0.369853 -0.219656 12 1 0 -1.679236 -0.294176 -1.290901 13 6 0 0.531623 -1.462485 -0.181271 14 1 0 1.335030 -1.897317 0.380091 15 1 0 -2.514127 0.015526 0.312891 16 1 0 0.629273 -1.441392 -1.250598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.150126 3.079300 1.073983 0.000000 5 C 1.388549 2.116704 2.455498 2.735712 0.000000 6 H 2.151745 2.450220 3.421302 3.801062 1.072226 7 H 2.151745 2.450220 1.072226 1.834422 3.421302 8 H 2.150126 3.079300 2.735712 2.578167 1.073983 9 C 2.361871 2.906810 2.643898 2.828843 2.440410 10 H 2.989148 3.755950 3.007044 2.786553 2.800279 11 C 2.579643 2.837896 3.452104 3.813732 2.226269 12 H 2.679674 2.506349 3.727802 4.337982 2.607743 13 C 2.388675 2.697005 2.200000 2.645380 3.151498 14 H 3.028544 3.460600 2.311201 2.481354 3.856523 15 H 3.291368 3.652528 4.210845 4.400978 2.482338 16 H 2.486858 2.337309 2.542821 3.300692 3.467644 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 1.834422 3.801062 0.000000 9 C 3.023641 3.309629 2.629842 0.000000 10 H 3.483990 3.773633 2.550322 1.075644 0.000000 11 C 2.273523 4.165923 2.689994 1.388549 2.116704 12 H 2.406556 4.267858 3.371558 2.150126 3.079300 13 C 3.841155 2.416639 3.513453 1.388549 2.116704 14 H 4.689448 2.303266 4.020495 2.151745 2.450220 15 H 2.282482 5.046152 2.687273 2.151745 2.450220 16 H 3.981952 2.474793 4.090340 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 C 2.455498 2.735712 0.000000 14 H 3.421302 3.801062 1.072226 0.000000 15 H 1.072226 1.834422 3.421302 4.298778 0.000000 16 H 2.735712 2.578167 1.073983 1.834422 3.801062 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 0.560452 0.911153 -0.447318 2 1 0 0.524183 0.877746 -1.521831 3 6 0 1.678880 0.379453 0.180759 4 1 0 1.769814 0.385186 1.250871 5 6 0 -0.514237 1.483142 0.220470 6 1 0 -1.355871 1.880380 -0.311997 7 1 0 2.483563 -0.051821 -0.381518 8 1 0 -0.532864 1.544012 1.292565 9 6 0 -0.593561 -0.945438 0.446975 10 1 0 -0.636427 -0.993977 1.520667 11 6 0 -1.667047 -0.369853 -0.219656 12 1 0 -1.679236 -0.294176 -1.290901 13 6 0 0.531623 -1.462485 -0.181271 14 1 0 1.335030 -1.897317 0.380091 15 1 0 -2.514127 0.015526 0.312891 16 1 0 0.629273 -1.441392 -1.250598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7259897 4.0413185 2.5895056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7683105369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724710. 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(RHF) = -231.531758660 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17994 -11.17799 -11.16254 -11.15989 -11.15606 Alpha occ. eigenvalues -- -11.15225 -1.10954 -1.02284 -0.95496 -0.87171 Alpha occ. eigenvalues -- -0.76501 -0.76049 -0.65023 -0.63803 -0.61377 Alpha occ. eigenvalues -- -0.58524 -0.54622 -0.51477 -0.51374 -0.49649 Alpha occ. eigenvalues -- -0.49358 -0.28457 -0.25900 Alpha virt. eigenvalues -- 0.12460 0.20788 0.26101 0.26525 0.27471 Alpha virt. eigenvalues -- 0.30032 0.32026 0.33739 0.36506 0.37850 Alpha virt. eigenvalues -- 0.38136 0.38252 0.43767 0.52598 0.55125 Alpha virt. eigenvalues -- 0.57295 0.61952 0.87708 0.88071 0.92301 Alpha virt. eigenvalues -- 0.94453 0.96623 1.01430 1.03825 1.06545 Alpha virt. eigenvalues -- 1.06936 1.08812 1.10165 1.15336 1.18882 Alpha virt. eigenvalues -- 1.22537 1.29343 1.30026 1.32759 1.35188 Alpha virt. eigenvalues -- 1.35398 1.38426 1.41290 1.42117 1.42785 Alpha virt. eigenvalues -- 1.47832 1.56068 1.58616 1.65845 1.75815 Alpha virt. eigenvalues -- 1.82231 1.85002 2.09768 2.20946 2.32744 Alpha virt. eigenvalues -- 2.63414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456382 0.405762 0.467790 -0.050675 0.490311 -0.046745 2 H 0.405762 0.449449 -0.039737 0.001834 -0.037649 -0.001315 3 C 0.467790 -0.039737 5.337339 0.395741 -0.092198 0.002422 4 H -0.050675 0.001834 0.395741 0.455507 0.001751 0.000008 5 C 0.490311 -0.037649 -0.092198 0.001751 5.396095 0.396415 6 H -0.046745 -0.001315 0.002422 0.000008 0.396415 0.457776 7 H -0.046692 -0.001249 0.392230 -0.020298 0.002428 -0.000045 8 H -0.052607 0.001870 0.001435 0.001456 0.399559 -0.020168 9 C -0.185952 0.000623 -0.062156 0.000251 -0.101815 -0.001294 10 H 0.000901 0.000027 0.000884 0.000459 0.000831 0.000055 11 C -0.067332 0.000557 -0.009326 0.000194 0.027127 -0.011012 12 H -0.000983 0.000819 0.000248 0.000004 -0.008234 -0.000548 13 C -0.107600 -0.000448 0.033619 -0.006402 -0.031014 0.000271 14 H -0.000800 0.000103 -0.009348 -0.000360 0.000222 -0.000001 15 H 0.000934 0.000037 -0.000007 0.000001 -0.005909 -0.001796 16 H -0.004147 0.000478 -0.011855 0.000446 0.000875 -0.000012 7 8 9 10 11 12 1 C -0.046692 -0.052607 -0.185952 0.000901 -0.067332 -0.000983 2 H -0.001249 0.001870 0.000623 0.000027 0.000557 0.000819 3 C 0.392230 0.001435 -0.062156 0.000884 -0.009326 0.000248 4 H -0.020298 0.001456 0.000251 0.000459 0.000194 0.000004 5 C 0.002428 0.399559 -0.101815 0.000831 0.027127 -0.008234 6 H -0.000045 -0.020168 -0.001294 0.000055 -0.011012 -0.000548 7 H 0.451670 0.000013 0.000955 0.000016 0.000012 -0.000001 8 H 0.000013 0.465085 -0.000881 0.000361 -0.006187 0.000345 9 C 0.000955 -0.000881 5.432552 0.406107 0.478454 -0.051054 10 H 0.000016 0.000361 0.406107 0.447943 -0.038830 0.001824 11 C 0.000012 -0.006187 0.478454 -0.038830 5.340696 0.395596 12 H -0.000001 0.000345 -0.051054 0.001824 0.395596 0.459116 13 C -0.008724 0.000710 0.478790 -0.037359 -0.094974 0.001966 14 H -0.001817 -0.000002 -0.045060 -0.001412 0.002433 0.000010 15 H 0.000000 0.000044 -0.045274 -0.001353 0.391168 -0.020586 16 H -0.000043 -0.000002 -0.052692 0.001856 0.001831 0.001381 13 14 15 16 1 C -0.107600 -0.000800 0.000934 -0.004147 2 H -0.000448 0.000103 0.000037 0.000478 3 C 0.033619 -0.009348 -0.000007 -0.011855 4 H -0.006402 -0.000360 0.000001 0.000446 5 C -0.031014 0.000222 -0.005909 0.000875 6 H 0.000271 -0.000001 -0.001796 -0.000012 7 H -0.008724 -0.001817 0.000000 -0.000043 8 H 0.000710 -0.000002 0.000044 -0.000002 9 C 0.478790 -0.045060 -0.045274 -0.052692 10 H -0.037359 -0.001412 -0.001353 0.001856 11 C -0.094974 0.002433 0.391168 0.001831 12 H 0.001966 0.000010 -0.020586 0.001381 13 C 5.424045 0.394779 0.002406 0.400577 14 H 0.394779 0.452195 -0.000043 -0.020021 15 H 0.002406 -0.000043 0.447876 0.000014 16 H 0.400577 -0.020021 0.000014 0.469102 Mulliken charges: 1 1 C -0.258547 2 H 0.218837 3 C -0.407082 4 H 0.220082 5 C -0.438796 6 H 0.225989 7 H 0.231544 8 H 0.208969 9 C -0.251553 10 H 0.217688 11 C -0.410409 12 H 0.220098 13 C -0.450642 14 H 0.229123 15 H 0.232488 16 H 0.212212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039710 3 C 0.044545 5 C -0.003839 9 C -0.033865 11 C 0.042177 13 C -0.009308 Electronic spatial extent (au): = 555.7303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.0079 Z= 0.0119 Tot= 0.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7315 YY= -46.3644 ZZ= -35.6628 XY= -4.7373 XZ= 0.5180 YZ= 0.4671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8547 YY= -6.7782 ZZ= 3.9234 XY= -4.7373 XZ= 0.5180 YZ= 0.4671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4034 YYY= -0.0895 ZZZ= 0.0908 XYY= 0.1378 XXY= -0.0201 XXZ= 0.2893 XZZ= 0.1094 YZZ= 0.0593 YYZ= 0.9164 XYZ= 0.4063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.0496 YYYY= -350.8770 ZZZZ= -91.9150 XXXY= -20.9384 XXXZ= -1.3053 YYYX= -18.5914 YYYZ= 0.3514 ZZZX= 1.3155 ZZZY= 1.3106 XXYY= -116.2965 XXZZ= -72.5302 YYZZ= -67.3443 XXYZ= 0.2512 YYXZ= 2.1774 ZZXY= -2.2210 N-N= 2.337683105369D+02 E-N=-1.005757956630D+03 KE= 2.312955458702D+02 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 0.046004927 0.106455127 0.006894139 2 1 -0.000121569 -0.000422940 0.001298942 3 6 -0.036743709 -0.012808271 -0.023714112 4 1 0.001611326 0.003485894 -0.001285503 5 6 0.011989724 -0.017363930 -0.029247762 6 1 0.008504418 0.014319718 -0.000600669 7 1 0.004483225 0.010814309 -0.000193560 8 1 0.000294984 0.002675756 -0.001608225 9 6 -0.048780538 -0.095549979 -0.009529352 10 1 0.000254684 0.000948692 -0.000895404 11 6 0.035339963 0.004965090 0.030463343 12 1 -0.002947456 -0.004617643 0.001074962 13 6 -0.005900561 0.018665931 0.026528577 14 1 -0.008136162 -0.013930523 -0.000499274 15 1 -0.003420661 -0.009162131 -0.000517818 16 1 -0.002432596 -0.008475102 0.001831716 ------------------------------------------------------------------- Cartesian Forces: Max 0.106455127 RMS 0.026091186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029389894 RMS 0.011189515 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00039026 RMS(Int)= 0.00033751 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00033751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560801 0.911452 -0.447186 2 1 0 0.524588 0.877927 -1.521698 3 6 0 1.679437 0.380024 0.180961 4 1 0 1.770424 0.385681 1.251068 5 6 0 -0.514142 1.483169 0.220423 6 1 0 -1.355834 1.880134 -0.312148 7 1 0 2.483942 -0.051425 -0.381336 8 1 0 -0.532817 1.544097 1.292514 9 6 0 -0.593906 -0.945744 0.446942 10 1 0 -0.636624 -0.994169 1.520646 11 6 0 -1.667272 -0.370038 -0.219602 12 1 0 -1.679469 -0.294459 -1.290853 13 6 0 0.531099 -1.462942 -0.181461 14 1 0 1.334864 -1.897199 0.379802 15 1 0 -2.514280 0.015522 0.312928 16 1 0 0.628637 -1.441892 -1.250799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388644 2.116749 0.000000 4 H 2.150277 3.079390 1.073983 0.000000 5 C 1.388547 2.116663 2.455662 2.736047 0.000000 6 H 2.151759 2.450187 3.421455 3.801384 1.072221 7 H 2.151730 2.450140 1.072172 1.834370 3.421344 8 H 2.150069 3.079233 2.735815 2.578481 1.073983 9 C 2.362624 2.907293 2.645089 2.830083 2.440757 10 H 2.989579 3.756197 3.007873 2.787569 2.800497 11 C 2.580372 2.838507 3.453042 3.814674 2.226590 12 H 2.680448 2.507119 3.728728 4.338861 2.608046 13 C 2.389402 2.697396 2.201489 2.646786 3.151763 14 H 3.028465 3.460284 2.311712 2.482007 3.856307 15 H 3.291897 3.652987 4.211596 4.401797 2.482558 16 H 2.487694 2.337898 2.544306 3.301975 3.467913 6 7 8 9 10 6 H 0.000000 7 H 4.298789 0.000000 8 H 1.834453 3.801091 0.000000 9 C 3.023630 3.310438 2.630215 0.000000 10 H 3.483965 3.774153 2.550610 1.075644 0.000000 11 C 2.273506 4.166563 2.690240 1.388464 2.116658 12 H 2.406545 4.268521 3.371778 2.150012 3.079229 13 C 3.841062 2.417835 3.513802 1.388532 2.116718 14 H 4.689018 2.303604 4.020421 2.151726 2.450255 15 H 2.282432 5.046653 2.687438 2.151704 2.450235 16 H 3.981840 2.476190 4.090666 2.150140 3.079327 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 C 2.455347 2.735455 0.000000 14 H 3.421158 3.800798 1.072209 0.000000 15 H 1.072226 1.834425 3.421201 4.298707 0.000000 16 H 2.735587 2.577898 1.073983 1.834372 3.800951 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 0.562550 0.910385 -0.447199 2 1 0 0.526274 0.876929 -1.521710 3 6 0 1.680170 0.376822 0.180948 4 1 0 1.771168 0.382306 1.251055 5 6 0 -0.511299 1.484153 0.220410 6 1 0 -1.352231 1.882725 -0.312160 7 1 0 2.483849 -0.056162 -0.381349 8 1 0 -0.529858 1.545117 1.292501 9 6 0 -0.595701 -0.944603 0.446930 10 1 0 -0.638511 -0.992946 1.520634 11 6 0 -1.667965 -0.366848 -0.219615 12 1 0 -1.680018 -0.291246 -1.290866 13 6 0 0.528315 -1.463948 -0.181474 14 1 0 1.331249 -1.899738 0.379789 15 1 0 -2.514236 0.020329 0.312916 16 1 0 0.625893 -1.443084 -1.250812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7252897 4.0393758 2.5884862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7411226979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000010 0.000965 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724710. 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(RHF) = -231.531872406 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0010 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 0.046098569 0.106109240 0.006960015 2 1 -0.000116350 -0.000426776 0.001296984 3 6 -0.036912079 -0.012701986 -0.023755320 4 1 0.001593070 0.003479451 -0.001282985 5 6 0.011856346 -0.017428477 -0.029169717 6 1 0.008512968 0.014348736 -0.000601515 7 1 0.004502623 0.010776076 -0.000216840 8 1 0.000285504 0.002679816 -0.001606547 9 6 -0.048456607 -0.095466356 -0.009541438 10 1 0.000259559 0.000953415 -0.000896610 11 6 0.035276315 0.005158875 0.030376430 12 1 -0.002951340 -0.004616401 0.001071305 13 6 -0.005976296 0.018676529 0.026541548 14 1 -0.008119534 -0.013931227 -0.000484940 15 1 -0.003428020 -0.009171740 -0.000519747 16 1 -0.002424730 -0.008439175 0.001829375 ------------------------------------------------------------------- Cartesian Forces: Max 0.106109240 RMS 0.026046692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029311135 RMS 0.011165837 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00046530 RMS(Int)= 0.00029571 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560819 0.911496 -0.447244 2 1 0 0.524331 0.877952 -1.521745 3 6 0 1.679118 0.379639 0.180681 4 1 0 1.770106 0.385494 1.250787 5 6 0 -0.513607 1.483764 0.220725 6 1 0 -1.355546 1.880263 -0.311708 7 1 0 2.483682 -0.051812 -0.381537 8 1 0 -0.532126 1.544713 1.292817 9 6 0 -0.593927 -0.945736 0.446847 10 1 0 -0.636859 -0.994192 1.520541 11 6 0 -1.667636 -0.370465 -0.219910 12 1 0 -1.679838 -0.294725 -1.291150 13 6 0 0.531514 -1.462492 -0.181222 14 1 0 1.334998 -1.897106 0.380233 15 1 0 -2.514755 0.014830 0.312635 16 1 0 0.629174 -1.441484 -1.250549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388436 2.116626 0.000000 4 H 2.149968 3.079189 1.073983 0.000000 5 C 1.388547 2.116725 2.455349 2.735429 0.000000 6 H 2.151588 2.450052 3.421038 3.800714 1.072174 7 H 2.151670 2.450224 1.072177 1.834370 3.421178 8 H 2.150187 3.079356 2.735661 2.577950 1.073983 9 C 2.362657 2.907180 2.644654 2.829690 2.441322 10 H 2.989692 3.756168 3.007720 2.787432 2.800889 11 C 2.580913 2.838668 3.453098 3.814773 2.228027 12 H 2.680986 2.507331 3.728758 4.338923 2.609383 13 C 2.389026 2.697172 2.200321 2.645716 3.151867 14 H 3.028584 3.460586 2.311235 2.481421 3.856562 15 H 3.292504 3.653214 4.211777 4.401994 2.484111 16 H 2.487265 2.337590 2.543087 3.300948 3.468094 6 7 8 9 10 6 H 0.000000 7 H 4.298542 0.000000 8 H 1.834425 3.800981 0.000000 9 C 3.023531 3.310136 2.630936 0.000000 10 H 3.483696 3.774091 2.551248 1.075644 0.000000 11 C 2.274115 4.166666 2.691771 1.388651 2.116768 12 H 2.407289 4.268642 3.373079 2.150268 3.079394 13 C 3.840838 2.416838 3.513888 1.388570 2.116695 14 H 4.688958 2.303233 4.020583 2.151812 2.450260 15 H 2.283289 5.046850 2.689260 2.151809 2.450236 16 H 3.981776 2.474989 4.090808 2.150092 3.079262 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 C 2.455663 2.736001 0.000000 14 H 3.421493 3.801366 1.072243 0.000000 15 H 1.072226 1.834404 3.421423 4.298915 0.000000 16 H 2.735806 2.578419 1.073983 1.834456 3.801143 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 0.562749 0.910269 -0.447235 2 1 0 0.526189 0.876803 -1.521737 3 6 0 1.679907 0.376020 0.180690 4 1 0 1.770908 0.381681 1.250796 5 6 0 -0.510450 1.484834 0.220734 6 1 0 -1.351539 1.883133 -0.311699 7 1 0 2.483547 -0.057151 -0.381528 8 1 0 -0.528838 1.545823 1.292826 9 6 0 -0.595967 -0.944489 0.446856 10 1 0 -0.639003 -0.992853 1.520550 11 6 0 -1.668443 -0.366921 -0.219901 12 1 0 -1.680483 -0.291156 -1.291141 13 6 0 0.528366 -1.463651 -0.181213 14 1 0 1.330918 -1.899983 0.380242 15 1 0 -2.514736 0.020185 0.312644 16 1 0 0.626070 -1.442853 -1.250540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7250520 4.0392122 2.5883658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7375007038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000120 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724710. 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(RHF) = -231.531885975 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0010 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 0.045622069 0.106368845 0.006922108 2 1 -0.000129319 -0.000427233 0.001299851 3 6 -0.036671345 -0.013013902 -0.023580868 4 1 0.001618097 0.003484201 -0.001281694 5 6 0.012093894 -0.017416639 -0.029275626 6 1 0.008451781 0.014329589 -0.000610761 7 1 0.004518213 0.010812132 -0.000216469 8 1 0.000293450 0.002658662 -0.001606565 9 6 -0.048890045 -0.095178402 -0.009621828 10 1 0.000250758 0.000954127 -0.000895115 11 6 0.035478732 0.004834497 0.030519446 12 1 -0.002921577 -0.004602419 0.001073284 13 6 -0.005735602 0.018742698 0.026462112 14 1 -0.008158074 -0.013950056 -0.000506460 15 1 -0.003396220 -0.009122261 -0.000511461 16 1 -0.002424812 -0.008473837 0.001830045 ------------------------------------------------------------------- Cartesian Forces: Max 0.106368845 RMS 0.026049972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029370644 RMS 0.011165673 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01341 0.02103 0.02172 0.02473 0.02553 Eigenvalues --- 0.02714 0.03487 0.03612 0.04209 0.04720 Eigenvalues --- 0.04915 0.05188 0.06389 0.07108 0.08230 Eigenvalues --- 0.08505 0.08677 0.08964 0.09848 0.09952 Eigenvalues --- 0.10290 0.11529 0.12594 0.13461 0.15201 Eigenvalues --- 0.16000 0.16000 0.21136 0.33450 0.34800 Eigenvalues --- 0.35426 0.36526 0.36526 0.36731 0.36731 Eigenvalues --- 0.36731 0.36731 0.36950 0.40399 0.43865 Eigenvalues --- 0.47566 0.47572 Eigenvectors required to have negative eigenvalues: D20 D18 D4 D19 D27 1 -0.23681 -0.22845 0.21339 -0.20604 0.20576 D16 D37 D17 D25 D1 1 -0.20257 0.19881 -0.19768 -0.18751 0.18559 RFO step: Lambda0=1.342238162D-02 Lambda=-7.88068243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.039 Iteration 1 RMS(Cart)= 0.14741432 RMS(Int)= 0.02451702 Iteration 2 RMS(Cart)= 0.02374501 RMS(Int)= 0.00628339 Iteration 3 RMS(Cart)= 0.00044047 RMS(Int)= 0.00626705 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00626705 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00626705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00128 0.00000 -0.00011 -0.00011 2.03256 R2 2.62398 -0.02056 0.00000 0.00120 0.00263 2.62661 R3 2.62398 -0.02840 0.00000 -0.00720 -0.00423 2.61975 R4 2.02953 -0.00113 0.00000 -0.00010 -0.00010 2.02944 R5 2.02621 -0.00457 0.00000 0.00059 0.00693 2.03315 R6 4.15740 0.02282 0.00000 0.10995 0.09732 4.25472 R7 4.36754 0.01912 0.00000 -0.08353 -0.08745 4.28008 R8 2.02621 -0.01153 0.00000 0.00154 0.00431 2.03053 R9 2.02953 -0.00146 0.00000 -0.00013 -0.00013 2.02941 R10 4.20704 0.02554 0.00000 -0.09452 -0.09968 4.10736 R11 4.29634 0.02899 0.00000 0.07530 0.08146 4.37780 R12 4.35254 0.01293 0.00000 0.12400 0.13174 4.48428 R13 2.03267 -0.00095 0.00000 -0.00008 -0.00008 2.03259 R14 2.62398 -0.02011 0.00000 -0.00472 -0.00501 2.61897 R15 2.62398 -0.01843 0.00000 0.00407 0.00133 2.62531 R16 2.02953 -0.00136 0.00000 -0.00012 -0.00012 2.02941 R17 2.02621 -0.00085 0.00000 -0.00007 -0.00007 2.02614 R18 2.02621 -0.01175 0.00000 -0.00690 -0.00296 2.02325 R19 2.02953 -0.00221 0.00000 -0.00020 -0.00020 2.02934 A1 2.05682 0.00064 0.00000 -0.00551 -0.00710 2.04972 A2 2.05682 0.00076 0.00000 -0.00549 -0.00724 2.04958 A3 2.16954 -0.00140 0.00000 0.01101 0.01338 2.18292 A4 2.11396 0.00174 0.00000 0.03168 0.03151 2.14548 A5 2.11917 -0.00216 0.00000 -0.04058 -0.04130 2.07787 A6 1.39603 0.01892 0.00000 0.03346 0.02324 1.41927 A7 1.87171 0.01419 0.00000 0.02573 0.00333 1.87504 A8 2.05005 0.00041 0.00000 0.00889 0.00714 2.05718 A9 1.78502 -0.01045 0.00000 0.04824 0.04777 1.83279 A10 1.50266 -0.00472 0.00000 -0.05007 -0.04132 1.46134 A11 1.53910 -0.00135 0.00000 -0.01118 -0.01131 1.52778 A12 2.11917 0.00047 0.00000 -0.01344 -0.01268 2.10649 A13 2.11396 0.00201 0.00000 -0.01884 -0.01783 2.09613 A14 1.53362 0.00715 0.00000 -0.04381 -0.05930 1.47433 A15 2.05005 -0.00248 0.00000 0.03233 0.02963 2.07968 A16 1.80857 -0.01391 0.00000 0.00949 0.01124 1.81981 A17 2.05682 0.00301 0.00000 -0.00421 -0.00261 2.05421 A18 2.05682 0.00343 0.00000 -0.00414 -0.00252 2.05431 A19 2.16954 -0.00644 0.00000 0.00835 0.00510 2.17464 A20 1.42001 0.01663 0.00000 -0.02346 -0.03002 1.38998 A21 1.71572 -0.00879 0.00000 -0.02747 -0.02913 1.68659 A22 1.58254 0.00382 0.00000 0.04685 0.05013 1.63267 A23 1.90071 0.01068 0.00000 -0.02256 -0.03772 1.86299 A24 1.46188 -0.00495 0.00000 0.04919 0.05201 1.51389 A25 1.34135 0.00628 0.00000 -0.03175 -0.02311 1.31824 A26 2.11396 0.00240 0.00000 -0.01524 -0.01554 2.09842 A27 2.11917 -0.00238 0.00000 0.01547 0.01601 2.13518 A28 2.05005 -0.00002 0.00000 -0.00023 -0.00053 2.04952 A29 1.60716 0.00371 0.00000 0.04504 0.03406 1.64122 A30 1.67095 -0.00517 0.00000 -0.01653 -0.02103 1.64992 A31 2.11917 0.00337 0.00000 -0.00530 -0.00800 2.11117 A32 2.11396 0.00252 0.00000 0.03424 0.03499 2.14896 A33 2.05005 -0.00589 0.00000 -0.02894 -0.02965 2.02040 A34 1.44605 0.00432 0.00000 -0.01613 -0.02516 1.42089 D1 3.14159 -0.00035 0.00000 -0.23338 -0.22736 2.91423 D2 0.00000 0.00943 0.00000 -0.14118 -0.14744 -0.14744 D3 -1.42471 -0.00170 0.00000 -0.16017 -0.15854 -1.58325 D4 -1.46651 0.00359 0.00000 -0.26646 -0.26467 -1.73118 D5 0.00000 -0.01904 0.00000 -0.17944 -0.17872 -0.17872 D6 3.14159 -0.00926 0.00000 -0.08724 -0.09880 3.04279 D7 1.71689 -0.02039 0.00000 -0.10622 -0.10990 1.60699 D8 1.67508 -0.01510 0.00000 -0.21252 -0.21603 1.45905 D9 0.00000 0.00037 0.00000 -0.14517 -0.14069 -0.14069 D10 3.14159 -0.00100 0.00000 -0.09169 -0.09510 3.04649 D11 1.31514 0.01071 0.00000 -0.07367 -0.07162 1.24352 D12 3.14159 0.01906 0.00000 -0.19911 -0.18932 2.95227 D13 0.00000 0.01769 0.00000 -0.14563 -0.14373 -0.14373 D14 -1.82645 0.02939 0.00000 -0.12761 -0.12026 -1.94671 D15 -0.93511 -0.00771 0.00000 0.21288 0.21330 -0.72180 D16 1.18659 -0.00519 0.00000 0.25207 0.25096 1.43755 D17 1.15780 -0.00227 0.00000 0.24662 0.24785 1.40565 D18 -3.00369 0.00025 0.00000 0.28582 0.28550 -2.71819 D19 -3.07068 -0.00298 0.00000 0.25697 0.25647 -2.81421 D20 -0.94899 -0.00046 0.00000 0.29617 0.29413 -0.65486 D21 0.98792 0.00674 0.00000 0.19038 0.18943 1.17736 D22 -1.11358 0.00218 0.00000 0.20521 0.20344 -0.91014 D23 3.11207 0.00234 0.00000 0.19991 0.19880 -2.97232 D24 -1.13344 0.00425 0.00000 0.22033 0.22185 -0.91159 D25 3.04824 -0.00031 0.00000 0.23517 0.23586 -2.99909 D26 0.99071 -0.00015 0.00000 0.22987 0.23121 1.22192 D27 -1.05247 0.00332 0.00000 -0.25700 -0.25545 -1.30792 D28 1.49181 0.00235 0.00000 -0.07340 -0.07187 1.41994 D29 1.49821 0.00010 0.00000 -0.15836 -0.15560 1.34261 D30 3.14159 0.00167 0.00000 -0.11795 -0.12144 3.02015 D31 0.00000 -0.01306 0.00000 -0.11133 -0.10950 -0.10950 D32 -1.64978 0.01972 0.00000 -0.08743 -0.07968 -1.72946 D33 -1.64339 0.01747 0.00000 -0.17239 -0.16341 -1.80679 D34 0.00000 0.01904 0.00000 -0.13198 -0.12925 -0.12925 D35 3.14159 0.00431 0.00000 -0.12535 -0.11731 3.02428 D36 -1.43151 -0.00487 0.00000 -0.16668 -0.16886 -1.60036 D37 0.00000 -0.00106 0.00000 -0.24868 -0.25235 -0.25235 D38 3.14159 -0.00138 0.00000 -0.17913 -0.17068 2.97091 D39 1.71009 -0.02224 0.00000 -0.15266 -0.16105 1.54904 D40 3.14159 -0.01843 0.00000 -0.23466 -0.24454 2.89706 D41 0.00000 -0.01874 0.00000 -0.16510 -0.16287 -0.16287 D42 -1.95858 -0.00069 0.00000 -0.04701 -0.02218 -1.98077 D43 1.18301 -0.00039 0.00000 -0.11412 -0.09811 1.08490 Item Value Threshold Converged? Maximum Force 0.029388 0.000450 NO RMS Force 0.011190 0.000300 NO Maximum Displacement 0.479523 0.001800 NO RMS Displacement 0.163871 0.001200 NO Predicted change in Energy= 7.972775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499369 0.913328 -0.434917 2 1 0 0.381231 0.965720 -1.502708 3 6 0 1.694380 0.397517 0.052755 4 1 0 1.993330 0.488500 1.080217 5 6 0 -0.529320 1.415771 0.346880 6 1 0 -1.345354 1.953449 -0.099841 7 1 0 2.389066 -0.051462 -0.635271 8 1 0 -0.496756 1.306827 1.414759 9 6 0 -0.651290 -0.937209 0.447461 10 1 0 -0.813658 -0.964721 1.510379 11 6 0 -1.621779 -0.334368 -0.337042 12 1 0 -1.452067 -0.184183 -1.386778 13 6 0 0.512249 -1.516270 -0.043344 14 1 0 1.321938 -1.765632 0.611277 15 1 0 -2.554380 0.007777 0.066411 16 1 0 0.692489 -1.674905 -1.090037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075584 0.000000 3 C 1.389941 2.113452 0.000000 4 H 2.169799 3.081900 1.073931 0.000000 5 C 1.386310 2.110125 2.463371 2.785925 0.000000 6 H 2.144092 2.434079 3.418215 3.832157 1.074508 7 H 2.131178 2.412159 1.075895 1.841484 3.410920 8 H 2.137383 3.065751 2.735503 2.642368 1.073915 9 C 2.350977 2.913829 2.727537 3.070349 2.358285 10 H 3.005875 3.772673 3.204780 3.189996 2.664830 11 C 2.462843 2.657265 3.418262 3.969226 2.173523 12 H 2.432832 2.167186 3.508669 4.290609 2.533157 13 C 2.460984 2.882219 2.251499 2.734061 3.135922 14 H 2.991316 3.579686 2.264923 2.398288 3.690310 15 H 3.224397 3.463756 4.266621 4.684076 2.482333 16 H 2.676831 2.690740 2.569959 3.329040 3.620749 6 7 8 9 10 6 H 0.000000 7 H 4.272265 0.000000 8 H 1.852633 3.791509 0.000000 9 C 3.022775 3.346733 2.448518 0.000000 10 H 3.375089 3.961729 2.295539 1.075599 0.000000 11 C 2.316631 4.031856 2.651039 1.385898 2.112669 12 H 2.497411 3.916208 3.314263 2.138393 3.067625 13 C 3.936093 2.453259 3.333771 1.389253 2.115724 14 H 4.631598 2.372978 3.659677 2.146335 2.451655 15 H 2.296742 4.993349 2.781976 2.158692 2.461891 16 H 4.277644 2.391810 4.071735 2.171137 3.087880 11 12 13 14 15 11 C 0.000000 12 H 1.073920 0.000000 13 C 2.457077 2.727235 0.000000 14 H 3.407829 3.766738 1.070657 0.000000 15 H 1.072186 1.834040 3.426220 4.297407 0.000000 16 H 2.778466 2.628579 1.073880 1.816290 3.835485 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 0.513492 0.924169 -0.423661 2 1 0 0.402215 0.990014 -1.491445 3 6 0 1.704654 0.400557 0.065114 4 1 0 1.997197 0.478309 1.095502 5 6 0 -0.519436 1.418378 0.357796 6 1 0 -1.331857 1.962782 -0.087359 7 1 0 2.403065 -0.040862 -0.624031 8 1 0 -0.493810 1.296111 1.424421 9 6 0 -0.645354 -0.935488 0.428307 10 1 0 -0.814510 -0.975977 1.489750 11 6 0 -1.609989 -0.321494 -0.354765 12 1 0 -1.433399 -0.158516 -1.401454 13 6 0 0.520465 -1.510128 -0.062286 14 1 0 1.325627 -1.768816 0.594297 15 1 0 -2.544652 0.016992 0.046999 16 1 0 0.707128 -1.655999 -1.109710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7191448 4.0543184 2.6141467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1302378390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006199 0.003249 0.000092 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724755. 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(RHF) = -231.521614942 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0008 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 0.080435123 0.097350134 0.003476673 2 1 0.000294017 -0.003103733 0.001130754 3 6 -0.041628420 0.004020707 -0.027551067 4 1 -0.003967070 -0.002822396 -0.000542176 5 6 -0.004856543 -0.013464612 -0.033760996 6 1 0.007959077 0.010914196 0.004273158 7 1 0.004454023 0.010879332 0.002268977 8 1 -0.000732273 0.008179861 -0.001677585 9 6 -0.022710842 -0.115227863 -0.003606995 10 1 0.000827557 0.001355998 -0.001071957 11 6 0.022177263 0.018933007 0.030640067 12 1 -0.008016404 -0.009454773 -0.000088278 13 6 -0.019142288 0.021113029 0.021268620 14 1 -0.008240947 -0.019362447 0.004800872 15 1 -0.002798842 -0.008903923 -0.000776129 16 1 -0.004053433 -0.000406517 0.001216061 ------------------------------------------------------------------- Cartesian Forces: Max 0.115227863 RMS 0.028080985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036730453 RMS 0.012270594 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00915 0.02101 0.02181 0.02474 0.02528 Eigenvalues --- 0.02749 0.03437 0.03697 0.04162 0.04777 Eigenvalues --- 0.04909 0.05356 0.06414 0.07097 0.08311 Eigenvalues --- 0.08376 0.08790 0.09020 0.09926 0.09946 Eigenvalues --- 0.10662 0.11484 0.12566 0.13568 0.15369 Eigenvalues --- 0.15989 0.16000 0.20839 0.33225 0.34395 Eigenvalues --- 0.35166 0.36526 0.36526 0.36731 0.36731 Eigenvalues --- 0.36731 0.36732 0.36950 0.40346 0.44074 Eigenvalues --- 0.47554 0.47573 Eigenvectors required to have negative eigenvalues: D40 D27 D4 D20 D37 1 0.24275 0.24092 0.23531 -0.23063 0.22170 D18 R6 D8 D12 D19 1 -0.21836 -0.20699 0.19838 0.18260 -0.18064 RFO step: Lambda0=1.075974899D-02 Lambda=-8.64056693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.09812968 RMS(Int)= 0.00746378 Iteration 2 RMS(Cart)= 0.00620168 RMS(Int)= 0.00226609 Iteration 3 RMS(Cart)= 0.00002964 RMS(Int)= 0.00226587 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00226587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 -0.00131 0.00000 -0.00080 -0.00080 2.03176 R2 2.62661 -0.03673 0.00000 -0.00102 0.00005 2.62666 R3 2.61975 -0.00924 0.00000 -0.02868 -0.02806 2.59168 R4 2.02944 -0.00186 0.00000 0.00008 0.00008 2.02951 R5 2.03315 -0.00795 0.00000 -0.00525 -0.00257 2.03058 R6 4.25472 0.03092 0.00000 -0.10071 -0.10384 4.15088 R7 4.28008 0.02303 0.00000 0.07293 0.07064 4.35072 R8 2.03053 -0.01319 0.00000 -0.00782 -0.00628 2.02424 R9 2.02941 -0.00252 0.00000 0.00022 0.00022 2.02962 R10 4.10736 0.02237 0.00000 0.17781 0.17742 4.28479 R11 4.37780 0.02627 0.00000 -0.02382 -0.02287 4.35493 R12 4.48428 0.01330 0.00000 -0.09308 -0.09126 4.39302 R13 2.03259 -0.00122 0.00000 -0.00031 -0.00031 2.03228 R14 2.61897 -0.00141 0.00000 -0.02280 -0.02377 2.59519 R15 2.62531 -0.03157 0.00000 -0.00064 -0.00145 2.62386 R16 2.02941 -0.00250 0.00000 0.00036 0.00036 2.02978 R17 2.02614 -0.00070 0.00000 -0.00070 -0.00070 2.02543 R18 2.02325 -0.00941 0.00000 -0.01151 -0.00943 2.01382 R19 2.02934 -0.00181 0.00000 -0.00186 -0.00186 2.02748 A1 2.04972 -0.00127 0.00000 0.01580 0.01326 2.06298 A2 2.04958 0.00061 0.00000 0.01118 0.00865 2.05823 A3 2.18292 0.00145 0.00000 -0.02384 -0.02136 2.16156 A4 2.14548 0.00453 0.00000 -0.04192 -0.04055 2.10493 A5 2.07787 -0.00500 0.00000 0.05416 0.05324 2.13111 A6 1.41927 0.01621 0.00000 0.02773 0.02678 1.44605 A7 1.87504 0.01302 0.00000 0.04872 0.04131 1.91635 A8 2.05718 0.00016 0.00000 -0.01244 -0.01269 2.04449 A9 1.83279 -0.01318 0.00000 -0.02840 -0.03022 1.80256 A10 1.46134 -0.00681 0.00000 0.03040 0.03489 1.49623 A11 1.52778 -0.00031 0.00000 0.01324 0.01227 1.54005 A12 2.10649 0.00738 0.00000 -0.00892 -0.01142 2.09507 A13 2.09613 -0.00236 0.00000 0.03314 0.03307 2.12920 A14 1.47433 0.01424 0.00000 0.01778 0.01306 1.48738 A15 2.07968 -0.00513 0.00000 -0.01951 -0.02321 2.05647 A16 1.81981 -0.01677 0.00000 -0.02903 -0.02790 1.79191 A17 2.05421 0.00429 0.00000 0.00557 0.00497 2.05918 A18 2.05431 0.00445 0.00000 0.00695 0.00636 2.06067 A19 2.17464 -0.00862 0.00000 -0.01236 -0.01146 2.16318 A20 1.38998 0.01986 0.00000 0.03245 0.03028 1.42026 A21 1.68659 -0.00800 0.00000 -0.00736 -0.00772 1.67887 A22 1.63267 0.00377 0.00000 -0.02592 -0.02521 1.60746 A23 1.86299 0.01347 0.00000 0.03377 0.02838 1.89137 A24 1.51389 -0.00445 0.00000 -0.05020 -0.04897 1.46492 A25 1.31824 0.00660 0.00000 0.01604 0.01954 1.33778 A26 2.09842 0.00036 0.00000 0.02455 0.02509 2.12351 A27 2.13518 0.00048 0.00000 -0.02942 -0.02956 2.10563 A28 2.04952 -0.00065 0.00000 0.00489 0.00447 2.05399 A29 1.64122 0.00384 0.00000 0.00735 0.00470 1.64591 A30 1.64992 -0.00528 0.00000 0.03013 0.02712 1.67704 A31 2.11117 -0.00082 0.00000 0.04355 0.03946 2.15063 A32 2.14896 0.00504 0.00000 -0.04018 -0.04029 2.10867 A33 2.02040 -0.00432 0.00000 0.00540 0.00250 2.02290 A34 1.42089 0.00765 0.00000 0.01002 0.00704 1.42793 D1 2.91423 0.00529 0.00000 0.15566 0.15742 3.07165 D2 -0.14744 0.00995 0.00000 0.15905 0.15805 0.01061 D3 -1.58325 -0.00027 0.00000 0.13992 0.13855 -1.44469 D4 -1.73118 0.00717 0.00000 0.21111 0.21167 -1.51951 D5 -0.17872 -0.01468 0.00000 0.07663 0.07693 -0.10179 D6 3.04279 -0.01003 0.00000 0.08002 0.07756 3.12035 D7 1.60699 -0.02024 0.00000 0.06088 0.05806 1.66505 D8 1.45905 -0.01280 0.00000 0.13208 0.13119 1.59024 D9 -0.14069 0.00000 0.00000 0.11761 0.11824 -0.02244 D10 3.04649 0.00296 0.00000 -0.00316 -0.00409 3.04240 D11 1.24352 0.01429 0.00000 0.01898 0.01930 1.26282 D12 2.95227 0.01993 0.00000 0.19676 0.19865 -3.13227 D13 -0.14373 0.02288 0.00000 0.07598 0.07631 -0.06742 D14 -1.94671 0.03421 0.00000 0.09812 0.09971 -1.84700 D15 -0.72180 -0.01568 0.00000 -0.11868 -0.11941 -0.84121 D16 1.43755 -0.01076 0.00000 -0.15417 -0.15560 1.28194 D17 1.40565 -0.00724 0.00000 -0.15559 -0.15526 1.25039 D18 -2.71819 -0.00232 0.00000 -0.19108 -0.19145 -2.90964 D19 -2.81421 -0.00841 0.00000 -0.16750 -0.16791 -2.98212 D20 -0.65486 -0.00349 0.00000 -0.20299 -0.20410 -0.85896 D21 1.17736 -0.00040 0.00000 -0.08286 -0.08295 1.09441 D22 -0.91014 -0.00251 0.00000 -0.10986 -0.11036 -1.02050 D23 -2.97232 -0.00142 0.00000 -0.10956 -0.11011 -3.08243 D24 -0.91159 -0.00079 0.00000 -0.12032 -0.11887 -1.03046 D25 -2.99909 -0.00290 0.00000 -0.14732 -0.14628 3.13782 D26 1.22192 -0.00180 0.00000 -0.14703 -0.14603 1.07588 D27 -1.30792 0.00239 0.00000 0.20539 0.20433 -1.10359 D28 1.41994 0.00481 0.00000 0.04854 0.04806 1.46800 D29 1.34261 0.00381 0.00000 0.08569 0.08598 1.42859 D30 3.02015 0.00687 0.00000 0.05461 0.05327 3.07342 D31 -0.10950 -0.01235 0.00000 0.05273 0.05350 -0.05601 D32 -1.72946 0.02277 0.00000 0.07422 0.07567 -1.65379 D33 -1.80679 0.02176 0.00000 0.11137 0.11359 -1.69320 D34 -0.12925 0.02482 0.00000 0.08029 0.08088 -0.04837 D35 3.02428 0.00560 0.00000 0.07841 0.08111 3.10539 D36 -1.60036 0.00056 0.00000 0.09491 0.09167 -1.50870 D37 -0.25235 0.00168 0.00000 0.19499 0.19448 -0.05787 D38 2.97091 0.00353 0.00000 0.06026 0.06325 3.03416 D39 1.54904 -0.01740 0.00000 0.06924 0.06404 1.61308 D40 2.89706 -0.01628 0.00000 0.16932 0.16685 3.06390 D41 -0.16287 -0.01443 0.00000 0.03459 0.03562 -0.12725 D42 -1.98077 0.00059 0.00000 -0.03550 -0.02851 -2.00928 D43 1.08490 -0.00072 0.00000 0.08754 0.09473 1.17963 Item Value Threshold Converged? Maximum Force 0.036730 0.000450 NO RMS Force 0.012271 0.000300 NO Maximum Displacement 0.315685 0.001800 NO RMS Displacement 0.098012 0.001200 NO Predicted change in Energy=-1.933579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535902 0.947085 -0.448796 2 1 0 0.438015 0.925749 -1.519279 3 6 0 1.672603 0.382799 0.118214 4 1 0 1.840863 0.439287 1.177418 5 6 0 -0.487368 1.498672 0.278920 6 1 0 -1.340467 1.909798 -0.221712 7 1 0 2.449212 -0.059145 -0.478600 8 1 0 -0.499862 1.473880 1.352591 9 6 0 -0.629142 -0.959748 0.449944 10 1 0 -0.735569 -1.002434 1.519247 11 6 0 -1.638119 -0.374801 -0.275178 12 1 0 -1.565802 -0.244827 -1.338941 13 6 0 0.529453 -1.478604 -0.112498 14 1 0 1.335474 -1.868017 0.465719 15 1 0 -2.525588 -0.020892 0.210551 16 1 0 0.639843 -1.548663 -1.177396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075161 0.000000 3 C 1.389966 2.121411 0.000000 4 H 2.146009 3.078442 1.073972 0.000000 5 C 1.371459 2.101926 2.436488 2.711136 0.000000 6 H 2.121119 2.411438 3.394976 3.773703 1.071184 7 H 2.161976 2.469401 1.074534 1.833281 3.409418 8 H 2.143669 3.070456 2.726489 2.565163 1.074030 9 C 2.408542 2.927758 2.685239 2.930434 2.468437 10 H 3.048025 3.785213 3.111440 2.972105 2.802776 11 C 2.550274 2.747645 3.419005 3.856954 2.267412 12 H 2.574912 2.327672 3.606173 4.290156 2.611567 13 C 2.448898 2.787169 2.196552 2.657439 3.170380 14 H 3.066016 3.542709 2.302301 2.466898 3.833047 15 H 3.277871 3.559689 4.218566 4.495831 2.543244 16 H 2.602003 2.506060 2.544749 3.307498 3.560578 6 7 8 9 10 6 H 0.000000 7 H 4.278364 0.000000 8 H 1.837136 3.794794 0.000000 9 C 3.031732 3.339094 2.598852 0.000000 10 H 3.446438 3.876083 2.493084 1.075434 0.000000 11 C 2.304528 4.104546 2.713464 1.373317 2.104396 12 H 2.437496 4.110354 3.366679 2.142091 3.071237 13 C 3.871666 2.415444 3.452990 1.388487 2.118870 14 H 4.680290 2.324688 3.914496 2.164467 2.479592 15 H 2.306279 5.022453 2.764447 2.129617 2.424929 16 H 4.098282 2.445568 4.103112 2.146015 3.076038 11 12 13 14 15 11 C 0.000000 12 H 1.074111 0.000000 13 C 2.437871 2.723319 0.000000 14 H 3.408941 3.782718 1.065668 0.000000 15 H 1.071814 1.836371 3.400377 4.287748 0.000000 16 H 2.716811 2.567286 1.072894 1.812655 3.778946 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 0.590966 0.916596 -0.441275 2 1 0 0.495859 0.908467 -1.512191 3 6 0 1.692254 0.285461 0.125151 4 1 0 1.859632 0.324825 1.185269 5 6 0 -0.402403 1.519401 0.287247 6 1 0 -1.229350 1.981257 -0.213035 7 1 0 2.445023 -0.194997 -0.472446 8 1 0 -0.420098 1.487638 1.360662 9 6 0 -0.682226 -0.928381 0.439698 10 1 0 -0.794693 -0.972716 1.508316 11 6 0 -1.654271 -0.282637 -0.284279 12 1 0 -1.570993 -0.149281 -1.346821 13 6 0 0.447498 -1.507274 -0.122887 14 1 0 1.228379 -1.945372 0.454990 15 1 0 -2.522258 0.116936 0.201237 16 1 0 0.557591 -1.575758 -1.187918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6510093 4.0573927 2.5790708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5578891887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.003100 -0.001983 0.027179 Ang= 3.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724712. 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(RHF) = -231.542232847 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0009 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 0.048265040 0.091125391 0.004402081 2 1 0.001474364 0.000057587 0.000855977 3 6 -0.033540460 -0.021232873 -0.018823059 4 1 0.000487891 0.001046362 -0.001054699 5 6 0.003056342 -0.013270898 -0.028856238 6 1 0.005112494 0.013669959 0.002067427 7 1 0.003149025 0.012531528 -0.000555191 8 1 0.001992540 0.005527050 -0.001768061 9 6 -0.038320920 -0.085144413 -0.005193770 10 1 0.000269039 0.000525834 -0.000665618 11 6 0.021460856 0.002883266 0.029288263 12 1 -0.004684607 -0.007009893 0.001014100 13 6 0.003857985 0.027498917 0.014977271 14 1 -0.007091225 -0.018166411 0.005962430 15 1 -0.003119907 -0.005617071 -0.002018928 16 1 -0.002368456 -0.004424335 0.000368015 ------------------------------------------------------------------- Cartesian Forces: Max 0.091125391 RMS 0.023118839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028284145 RMS 0.009373493 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02054 0.02105 0.02136 0.02427 0.02569 Eigenvalues --- 0.02767 0.03091 0.03735 0.04018 0.04473 Eigenvalues --- 0.04903 0.05799 0.06561 0.07164 0.08011 Eigenvalues --- 0.08394 0.08619 0.08904 0.09878 0.09995 Eigenvalues --- 0.10579 0.11576 0.12507 0.13374 0.15168 Eigenvalues --- 0.15997 0.15998 0.21011 0.33475 0.34692 Eigenvalues --- 0.35480 0.36526 0.36526 0.36731 0.36731 Eigenvalues --- 0.36732 0.36732 0.36950 0.40477 0.42766 Eigenvalues --- 0.47561 0.47697 Eigenvectors required to have negative eigenvalues: R6 D40 R10 D37 D12 1 0.43728 -0.27693 -0.27623 -0.25954 -0.25555 D2 D27 D4 D9 D6 1 -0.24088 -0.20471 -0.19651 -0.18516 -0.17046 RFO step: Lambda0=3.544934089D-04 Lambda=-6.26786048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.05202961 RMS(Int)= 0.00143411 Iteration 2 RMS(Cart)= 0.00133174 RMS(Int)= 0.00087812 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00087812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 -0.00099 0.00000 -0.00150 -0.00150 2.03026 R2 2.62666 -0.01485 0.00000 -0.00328 -0.00264 2.62402 R3 2.59168 -0.01631 0.00000 -0.02978 -0.03064 2.56105 R4 2.02951 -0.00091 0.00000 -0.00072 -0.00072 2.02879 R5 2.03058 -0.00607 0.00000 -0.00862 -0.00894 2.02163 R6 4.15088 0.01620 0.00000 0.03323 0.03291 4.18380 R7 4.35072 0.01570 0.00000 0.06996 0.06965 4.42037 R8 2.02424 -0.00829 0.00000 -0.00945 -0.00961 2.01464 R9 2.02962 -0.00192 0.00000 -0.00278 -0.00278 2.02684 R10 4.28479 0.02182 0.00000 0.15994 0.16154 4.44632 R11 4.35493 0.02644 0.00000 0.15930 0.15859 4.51352 R12 4.39302 0.01138 0.00000 0.07180 0.07205 4.46507 R13 2.03228 -0.00071 0.00000 -0.00080 -0.00080 2.03147 R14 2.59519 -0.00936 0.00000 -0.02288 -0.02369 2.57151 R15 2.62386 -0.01014 0.00000 0.00015 0.00078 2.62464 R16 2.02978 -0.00217 0.00000 -0.00344 -0.00344 2.02633 R17 2.02543 -0.00019 0.00000 0.00008 0.00008 2.02552 R18 2.01382 -0.00593 0.00000 -0.00926 -0.00949 2.00433 R19 2.02748 -0.00032 0.00000 0.00064 0.00064 2.02812 A1 2.06298 -0.00166 0.00000 -0.00145 -0.00145 2.06153 A2 2.05823 0.00134 0.00000 0.00995 0.00962 2.06785 A3 2.16156 -0.00012 0.00000 -0.01093 -0.01411 2.14745 A4 2.10493 0.00241 0.00000 0.00358 0.00316 2.10809 A5 2.13111 -0.00342 0.00000 -0.00835 -0.01050 2.12061 A6 1.44605 0.01588 0.00000 0.07825 0.07935 1.52540 A7 1.91635 0.01327 0.00000 0.07209 0.07288 1.98923 A8 2.04449 0.00040 0.00000 -0.00073 -0.00106 2.04343 A9 1.80256 -0.00909 0.00000 -0.02499 -0.02596 1.77661 A10 1.49623 -0.00534 0.00000 -0.01056 -0.01124 1.48498 A11 1.54005 -0.00027 0.00000 0.01238 0.01296 1.55301 A12 2.09507 0.00478 0.00000 0.01286 0.01312 2.10820 A13 2.12920 -0.00059 0.00000 -0.00081 -0.00153 2.12767 A14 1.48738 0.00910 0.00000 0.03860 0.03971 1.52709 A15 2.05647 -0.00414 0.00000 -0.01135 -0.01092 2.04555 A16 1.79191 -0.01284 0.00000 -0.03902 -0.03861 1.75330 A17 2.05918 0.00295 0.00000 0.00957 0.00965 2.06883 A18 2.06067 0.00299 0.00000 0.00958 0.00984 2.07050 A19 2.16318 -0.00618 0.00000 -0.02044 -0.02341 2.13977 A20 1.42026 0.01441 0.00000 0.05984 0.06016 1.48042 A21 1.67887 -0.00735 0.00000 -0.02448 -0.02403 1.65485 A22 1.60746 0.00421 0.00000 0.01519 0.01455 1.62201 A23 1.89137 0.00957 0.00000 0.03925 0.04029 1.93166 A24 1.46492 -0.00397 0.00000 -0.01126 -0.01142 1.45350 A25 1.33778 0.00544 0.00000 0.02074 0.02002 1.35780 A26 2.12351 0.00101 0.00000 0.00447 0.00308 2.12659 A27 2.10563 0.00010 0.00000 0.00176 0.00178 2.10741 A28 2.05399 -0.00097 0.00000 -0.00562 -0.00578 2.04821 A29 1.64591 0.00375 0.00000 0.03947 0.04011 1.68603 A30 1.67704 -0.00409 0.00000 -0.00915 -0.00979 1.66725 A31 2.15063 0.00009 0.00000 0.00164 0.00077 2.15140 A32 2.10867 0.00288 0.00000 0.00393 0.00360 2.11227 A33 2.02290 -0.00306 0.00000 -0.00822 -0.00885 2.01406 A34 1.42793 0.00159 0.00000 -0.00665 -0.00652 1.42141 D1 3.07165 0.00102 0.00000 -0.00793 -0.00884 3.06281 D2 0.01061 0.01024 0.00000 0.07528 0.07453 0.08514 D3 -1.44469 -0.00038 0.00000 0.00824 0.00778 -1.43692 D4 -1.51951 0.00393 0.00000 0.02665 0.02631 -1.49319 D5 -0.10179 -0.01537 0.00000 -0.09949 -0.09992 -0.20171 D6 3.12035 -0.00615 0.00000 -0.01628 -0.01655 3.10380 D7 1.66505 -0.01677 0.00000 -0.08333 -0.08331 1.58174 D8 1.59024 -0.01246 0.00000 -0.06492 -0.06477 1.52546 D9 -0.02244 0.00181 0.00000 0.01995 0.01924 -0.00320 D10 3.04240 0.00236 0.00000 0.03052 0.03027 3.07268 D11 1.26282 0.01189 0.00000 0.05264 0.05118 1.31400 D12 -3.13227 0.01821 0.00000 0.11148 0.11083 -3.02144 D13 -0.06742 0.01875 0.00000 0.12205 0.12186 0.05444 D14 -1.84700 0.02828 0.00000 0.14416 0.14277 -1.70423 D15 -0.84121 -0.00906 0.00000 -0.04265 -0.04200 -0.88322 D16 1.28194 -0.00612 0.00000 -0.03329 -0.03286 1.24908 D17 1.25039 -0.00332 0.00000 -0.02308 -0.02309 1.22730 D18 -2.90964 -0.00038 0.00000 -0.01371 -0.01395 -2.92359 D19 -2.98212 -0.00378 0.00000 -0.02294 -0.02339 -3.00550 D20 -0.85896 -0.00083 0.00000 -0.01358 -0.01425 -0.87320 D21 1.09441 0.00268 0.00000 0.01475 0.01160 1.10601 D22 -1.02050 0.00033 0.00000 0.00540 0.00414 -1.01635 D23 -3.08243 0.00145 0.00000 0.01135 0.01048 -3.07195 D24 -1.03046 0.00187 0.00000 0.00896 0.00718 -1.02328 D25 3.13782 -0.00047 0.00000 -0.00039 -0.00027 3.13755 D26 1.07588 0.00064 0.00000 0.00556 0.00607 1.08195 D27 -1.10359 0.00215 0.00000 0.02675 0.02794 -1.07565 D28 1.46800 0.00436 0.00000 0.02591 0.02474 1.49274 D29 1.42859 0.00272 0.00000 0.01997 0.01984 1.44843 D30 3.07342 0.00436 0.00000 0.03301 0.03307 3.10649 D31 -0.05601 -0.00923 0.00000 -0.02755 -0.02795 -0.08395 D32 -1.65379 0.01912 0.00000 0.10484 0.10335 -1.55044 D33 -1.69320 0.01748 0.00000 0.09890 0.09845 -1.59475 D34 -0.04837 0.01912 0.00000 0.11194 0.11168 0.06331 D35 3.10539 0.00553 0.00000 0.05138 0.05066 -3.12714 D36 -1.50870 -0.00109 0.00000 0.00690 0.00614 -1.50256 D37 -0.05787 0.00339 0.00000 0.05989 0.05972 0.00185 D38 3.03416 0.00090 0.00000 -0.00742 -0.00811 3.02606 D39 1.61308 -0.01586 0.00000 -0.07209 -0.07255 1.54053 D40 3.06390 -0.01138 0.00000 -0.01910 -0.01897 3.04494 D41 -0.12725 -0.01387 0.00000 -0.08641 -0.08679 -0.21404 D42 -2.00928 -0.00216 0.00000 -0.04905 -0.04964 -2.05892 D43 1.17963 0.00007 0.00000 0.01491 0.01438 1.19400 Item Value Threshold Converged? Maximum Force 0.028284 0.000450 NO RMS Force 0.009373 0.000300 NO Maximum Displacement 0.204691 0.001800 NO RMS Displacement 0.052345 0.001200 NO Predicted change in Energy=-3.443389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576829 1.039013 -0.469829 2 1 0 0.505620 1.034067 -1.541825 3 6 0 1.654992 0.390273 0.117391 4 1 0 1.807783 0.429343 1.179336 5 6 0 -0.453901 1.553642 0.243925 6 1 0 -1.314616 1.947386 -0.246692 7 1 0 2.438963 -0.036847 -0.472046 8 1 0 -0.468638 1.529926 1.316121 9 6 0 -0.662997 -1.037446 0.472863 10 1 0 -0.767509 -1.095620 1.541197 11 6 0 -1.640809 -0.418683 -0.243201 12 1 0 -1.575516 -0.302584 -1.307185 13 6 0 0.513928 -1.493738 -0.106526 14 1 0 1.318301 -1.900100 0.452781 15 1 0 -2.532032 -0.066388 0.236891 16 1 0 0.619049 -1.552108 -1.173002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074369 0.000000 3 C 1.388570 2.118614 0.000000 4 H 2.146320 3.076692 1.073592 0.000000 5 C 1.355247 2.092736 2.411819 2.693373 0.000000 6 H 2.110095 2.413458 3.372793 3.753317 1.066101 7 H 2.150586 2.455422 1.069802 1.828328 3.378007 8 H 2.126880 3.059887 2.691759 2.532209 1.072560 9 C 2.595673 3.117018 2.745509 2.958941 2.609573 10 H 3.226163 3.957455 3.178618 3.014728 2.966454 11 C 2.663486 2.898977 3.412732 3.825643 2.352894 12 H 2.670886 2.484515 3.598006 4.262067 2.666371 13 C 2.559447 2.906880 2.213970 2.650612 3.216525 14 H 3.168497 3.639813 2.339157 2.488731 3.887499 15 H 3.374372 3.688111 4.213549 4.468551 2.634990 16 H 2.685170 2.614803 2.551692 3.297382 3.578349 6 7 8 9 10 6 H 0.000000 7 H 4.251743 0.000000 8 H 1.825470 3.755856 0.000000 9 C 3.138724 3.393554 2.709291 0.000000 10 H 3.571521 3.931362 2.652069 1.075009 0.000000 11 C 2.388451 4.103986 2.757272 1.360782 2.098802 12 H 2.501015 4.109028 3.386001 2.131028 3.065137 13 C 3.899302 2.441699 3.483088 1.388901 2.124987 14 H 4.714304 2.362816 3.962774 2.161045 2.486451 15 H 2.402341 5.021380 2.823216 2.119416 2.423649 16 H 4.104092 2.469705 4.108251 2.148811 3.081850 11 12 13 14 15 11 C 0.000000 12 H 1.072290 0.000000 13 C 2.411910 2.688160 0.000000 14 H 3.381614 3.744824 1.060646 0.000000 15 H 1.071858 1.831634 3.381292 4.270148 0.000000 16 H 2.693722 2.528918 1.073233 1.803668 3.758254 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 0.949033 0.740084 -0.422828 2 1 0 0.913206 0.793663 -1.495262 3 6 0 1.671266 -0.294509 0.156934 4 1 0 1.795782 -0.348261 1.221925 5 6 0 0.179787 1.595952 0.293025 6 1 0 -0.444526 2.308258 -0.196284 7 1 0 2.243816 -0.977006 -0.435400 8 1 0 0.125328 1.549556 1.363196 9 6 0 -1.029259 -0.713092 0.421067 10 1 0 -1.179667 -0.756026 1.484637 11 6 0 -1.667003 0.258372 -0.286936 12 1 0 -1.530247 0.369800 -1.344616 13 6 0 -0.106678 -1.576171 -0.155981 14 1 0 0.458829 -2.280028 0.400576 15 1 0 -2.364207 0.916996 0.191603 16 1 0 -0.001185 -1.640767 -1.222061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719374 3.8801724 2.4796251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1271519598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985108 -0.011102 0.008145 0.171387 Ang= -19.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. 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(RHF) = -231.574237187 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0011 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 0.027374477 0.054641968 0.003078471 2 1 0.001316597 0.000801354 -0.000270408 3 6 -0.028292481 -0.032259499 -0.014203386 4 1 0.000544402 0.001400943 -0.000796488 5 6 -0.005770597 -0.013944048 -0.017791753 6 1 0.001487084 0.014704428 -0.000418367 7 1 0.006809968 0.010223797 -0.001193495 8 1 0.001616831 0.003923222 -0.000202908 9 6 -0.023084392 -0.048374019 -0.006388682 10 1 0.000285094 -0.000423840 -0.000415099 11 6 0.012345449 0.005632277 0.022700917 12 1 -0.002866783 -0.004721270 -0.000080012 13 6 0.017844735 0.035679996 0.010141370 14 1 -0.003439548 -0.020041491 0.007397155 15 1 -0.002700171 -0.003408727 -0.001864618 16 1 -0.003470666 -0.003835091 0.000307303 ------------------------------------------------------------------- Cartesian Forces: Max 0.054641968 RMS 0.016190285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018549020 RMS 0.005382532 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02862 0.01776 0.02113 0.02207 0.02452 Eigenvalues --- 0.02818 0.02999 0.03624 0.04134 0.04489 Eigenvalues --- 0.05011 0.06291 0.07030 0.07862 0.08244 Eigenvalues --- 0.08551 0.08774 0.09653 0.09847 0.10022 Eigenvalues --- 0.10499 0.11532 0.12468 0.13757 0.15092 Eigenvalues --- 0.15909 0.15928 0.20837 0.33822 0.34783 Eigenvalues --- 0.35662 0.36526 0.36528 0.36731 0.36731 Eigenvalues --- 0.36732 0.36736 0.36951 0.41045 0.43000 Eigenvalues --- 0.47565 0.48100 Eigenvectors required to have negative eigenvalues: R6 D37 D40 R10 D2 1 0.45721 -0.28987 -0.27887 -0.26657 -0.25734 D12 D27 D42 D4 D6 1 -0.23366 -0.22546 0.17838 -0.17128 -0.16979 RFO step: Lambda0=7.886849697D-03 Lambda=-3.09071266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.04262491 RMS(Int)= 0.00226682 Iteration 2 RMS(Cart)= 0.00173834 RMS(Int)= 0.00134580 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00134580 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 0.00018 0.00000 0.00096 0.00096 2.03122 R2 2.62402 0.00037 0.00000 -0.01283 -0.01275 2.61127 R3 2.56105 -0.00394 0.00000 0.01820 0.01829 2.57933 R4 2.02879 -0.00066 0.00000 -0.00229 -0.00229 2.02651 R5 2.02163 -0.00063 0.00000 0.00064 0.00049 2.02212 R6 4.18380 -0.00315 0.00000 0.11095 0.11120 4.29499 R7 4.42037 0.00790 0.00000 0.06895 0.06864 4.48900 R8 2.01464 -0.00155 0.00000 -0.00527 -0.00392 2.01072 R9 2.02684 -0.00031 0.00000 -0.00036 -0.00036 2.02648 R10 4.44632 0.00642 0.00000 -0.10733 -0.10538 4.34094 R11 4.51352 0.01855 0.00000 0.15360 0.15111 4.66463 R12 4.46507 0.00780 0.00000 0.11844 0.11865 4.58372 R13 2.03147 -0.00042 0.00000 -0.00113 -0.00113 2.03035 R14 2.57151 -0.00130 0.00000 0.01756 0.01748 2.58899 R15 2.62464 0.00030 0.00000 -0.01661 -0.01669 2.60795 R16 2.02633 -0.00061 0.00000 -0.00064 -0.00064 2.02569 R17 2.02552 0.00029 0.00000 0.00043 0.00043 2.02595 R18 2.00433 0.00077 0.00000 0.00576 0.00582 2.01015 R19 2.02812 -0.00044 0.00000 -0.00214 -0.00214 2.02598 A1 2.06153 -0.00086 0.00000 -0.00432 -0.00395 2.05758 A2 2.06785 0.00192 0.00000 0.00333 0.00374 2.07159 A3 2.14745 -0.00199 0.00000 -0.00016 -0.00097 2.14648 A4 2.10809 0.00026 0.00000 0.01984 0.01958 2.12767 A5 2.12061 -0.00150 0.00000 -0.03043 -0.03037 2.09023 A6 1.52540 0.01171 0.00000 0.03652 0.03707 1.56247 A7 1.98923 0.01156 0.00000 0.02811 0.02861 2.01784 A8 2.04343 -0.00003 0.00000 0.00674 0.00661 2.05004 A9 1.77661 -0.00562 0.00000 -0.02346 -0.02370 1.75290 A10 1.48498 -0.00435 0.00000 -0.03260 -0.03267 1.45231 A11 1.55301 0.00130 0.00000 0.00576 0.00610 1.55911 A12 2.10820 0.00366 0.00000 0.03095 0.02331 2.13151 A13 2.12767 -0.00074 0.00000 -0.01994 -0.02271 2.10496 A14 1.52709 0.00412 0.00000 0.05996 0.05945 1.58654 A15 2.04555 -0.00273 0.00000 -0.00033 -0.00615 2.03940 A16 1.75330 -0.00754 0.00000 -0.01854 -0.01864 1.73467 A17 2.06883 0.00100 0.00000 0.00334 0.00350 2.07232 A18 2.07050 -0.00010 0.00000 -0.00402 -0.00381 2.06670 A19 2.13977 -0.00154 0.00000 -0.00296 -0.00415 2.13562 A20 1.48042 0.00915 0.00000 0.06090 0.06249 1.54291 A21 1.65485 -0.00408 0.00000 0.00735 0.00618 1.66103 A22 1.62201 0.00255 0.00000 0.02184 0.02120 1.64320 A23 1.93166 0.00737 0.00000 0.05565 0.05385 1.98551 A24 1.45350 -0.00246 0.00000 0.01203 0.01430 1.46780 A25 1.35780 0.00256 0.00000 0.01972 0.01894 1.37674 A26 2.12659 -0.00059 0.00000 -0.01546 -0.01735 2.10924 A27 2.10741 0.00095 0.00000 0.01746 0.01571 2.12312 A28 2.04821 -0.00072 0.00000 -0.00631 -0.00740 2.04080 A29 1.68603 0.00157 0.00000 -0.00236 -0.00193 1.68410 A30 1.66725 -0.00209 0.00000 -0.02898 -0.02900 1.63825 A31 2.15140 -0.00024 0.00000 -0.02618 -0.02642 2.12497 A32 2.11227 0.00083 0.00000 0.02447 0.02391 2.13617 A33 2.01406 -0.00118 0.00000 0.00673 0.00639 2.02044 A34 1.42141 -0.00416 0.00000 0.00101 0.00134 1.42275 D1 3.06281 -0.00110 0.00000 -0.07807 -0.07828 2.98454 D2 0.08514 0.00824 0.00000 -0.05038 -0.05073 0.03441 D3 -1.43692 -0.00061 0.00000 -0.08192 -0.08124 -1.51816 D4 -1.49319 0.00123 0.00000 -0.09024 -0.09009 -1.58328 D5 -0.20171 -0.00998 0.00000 -0.08884 -0.08886 -0.29058 D6 3.10380 -0.00063 0.00000 -0.06115 -0.06131 3.04248 D7 1.58174 -0.00949 0.00000 -0.09269 -0.09183 1.48991 D8 1.52546 -0.00764 0.00000 -0.10101 -0.10067 1.42479 D9 -0.00320 -0.00108 0.00000 -0.11412 -0.11557 -0.11878 D10 3.07268 0.00240 0.00000 0.08394 0.08388 -3.12663 D11 1.31400 0.00877 0.00000 0.06980 0.07155 1.38555 D12 -3.02144 0.00801 0.00000 -0.10280 -0.10439 -3.12583 D13 0.05444 0.01149 0.00000 0.09526 0.09506 0.14950 D14 -1.70423 0.01786 0.00000 0.08112 0.08273 -1.62151 D15 -0.88322 -0.00428 0.00000 -0.01007 -0.00923 -0.89245 D16 1.24908 -0.00354 0.00000 0.00882 0.00937 1.25845 D17 1.22730 -0.00188 0.00000 0.01645 0.01663 1.24393 D18 -2.92359 -0.00114 0.00000 0.03533 0.03523 -2.88836 D19 -3.00550 -0.00211 0.00000 0.02258 0.02265 -2.98285 D20 -0.87320 -0.00138 0.00000 0.04146 0.04125 -0.83196 D21 1.10601 -0.00015 0.00000 0.00017 -0.00229 1.10371 D22 -1.01635 -0.00017 0.00000 0.01347 0.01109 -1.00526 D23 -3.07195 0.00066 0.00000 0.01642 0.01508 -3.05687 D24 -1.02328 0.00029 0.00000 0.01025 0.01086 -1.01242 D25 3.13755 0.00027 0.00000 0.02356 0.02424 -3.12140 D26 1.08195 0.00111 0.00000 0.02651 0.02823 1.11018 D27 -1.07565 0.00428 0.00000 -0.04827 -0.04855 -1.12421 D28 1.49274 0.00266 0.00000 -0.00558 -0.00425 1.48849 D29 1.44843 0.00205 0.00000 -0.00323 -0.00399 1.44444 D30 3.10649 0.00355 0.00000 0.04170 0.04125 -3.13545 D31 -0.08395 -0.00567 0.00000 -0.06574 -0.06623 -0.15018 D32 -1.55044 0.01038 0.00000 0.03845 0.03974 -1.51071 D33 -1.59475 0.00977 0.00000 0.04080 0.04000 -1.55475 D34 0.06331 0.01127 0.00000 0.08573 0.08524 0.14854 D35 -3.12714 0.00204 0.00000 -0.02171 -0.02224 3.13381 D36 -1.50256 -0.00228 0.00000 -0.02783 -0.02817 -1.53073 D37 0.00185 0.00537 0.00000 -0.05167 -0.05164 -0.04979 D38 3.02606 -0.00098 0.00000 0.00251 0.00247 3.02853 D39 1.54053 -0.00995 0.00000 -0.07150 -0.07162 1.46891 D40 3.04494 -0.00229 0.00000 -0.09534 -0.09510 2.94984 D41 -0.21404 -0.00865 0.00000 -0.04116 -0.04098 -0.25502 D42 -2.05892 -0.00442 0.00000 0.01316 0.01265 -2.04627 D43 1.19400 0.00149 0.00000 -0.03948 -0.03936 1.15464 Item Value Threshold Converged? Maximum Force 0.018549 0.000450 NO RMS Force 0.005383 0.000300 NO Maximum Displacement 0.193768 0.001800 NO RMS Displacement 0.042560 0.001200 NO Predicted change in Energy=-1.182369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594696 1.078473 -0.485507 2 1 0 0.572525 1.136605 -1.558582 3 6 0 1.648724 0.406787 0.103812 4 1 0 1.813510 0.428847 1.163226 5 6 0 -0.483441 1.532369 0.217784 6 1 0 -1.294453 2.035835 -0.252251 7 1 0 2.423732 -0.006225 -0.507594 8 1 0 -0.488343 1.501642 1.289701 9 6 0 -0.674095 -1.088363 0.489275 10 1 0 -0.774335 -1.160046 1.556597 11 6 0 -1.630960 -0.409298 -0.218026 12 1 0 -1.567520 -0.321694 -1.284503 13 6 0 0.492889 -1.540309 -0.092512 14 1 0 1.301773 -1.911222 0.490275 15 1 0 -2.536709 -0.069470 0.244038 16 1 0 0.621454 -1.593791 -1.155532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074878 0.000000 3 C 1.381823 2.110544 0.000000 4 H 2.150777 3.073957 1.072381 0.000000 5 C 1.364925 2.104085 2.413722 2.718015 0.000000 6 H 2.130689 2.449638 3.382732 3.774311 1.064026 7 H 2.126601 2.416114 1.070062 1.831201 3.368249 8 H 2.122123 3.061276 2.678077 2.542717 1.072368 9 C 2.693550 3.270820 2.789184 2.990705 2.641645 10 H 3.324967 4.097924 3.230599 3.062068 3.020949 11 C 2.690456 3.007034 3.394982 3.804565 2.297128 12 H 2.697043 2.604140 3.578034 4.240997 2.621000 13 C 2.650062 3.053125 2.272813 2.683001 3.238959 14 H 3.223411 3.744177 2.375477 2.488103 3.888387 15 H 3.414046 3.790962 4.214776 4.474107 2.604320 16 H 2.755113 2.760418 2.577507 3.299803 3.588826 6 7 8 9 10 6 H 0.000000 7 H 4.249719 0.000000 8 H 1.820107 3.739533 0.000000 9 C 3.270369 3.429476 2.717225 0.000000 10 H 3.708923 3.977414 2.690280 1.074414 0.000000 11 C 2.468416 4.084953 2.688959 1.370034 2.108724 12 H 2.588059 4.078382 3.334022 2.128914 3.066566 13 C 4.001114 2.500772 3.482354 1.380067 2.114242 14 H 4.782362 2.425602 3.935890 2.140363 2.451843 15 H 2.494355 5.017462 2.785248 2.137198 2.453187 16 H 4.202476 2.487648 4.097868 2.153903 3.080911 11 12 13 14 15 11 C 0.000000 12 H 1.071949 0.000000 13 C 2.409497 2.674163 0.000000 14 H 3.370221 3.729514 1.063724 0.000000 15 H 1.072086 1.827399 3.384538 4.264578 0.000000 16 H 2.712068 2.535049 1.072101 1.808943 3.775758 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 1.127460 0.578518 -0.397878 2 1 0 1.206780 0.679051 -1.465101 3 6 0 1.592156 -0.588591 0.177752 4 1 0 1.676478 -0.701772 1.240804 5 6 0 0.442962 1.530426 0.300945 6 1 0 0.078994 2.417995 -0.159383 7 1 0 2.042448 -1.340802 -0.435801 8 1 0 0.356497 1.467764 1.367983 9 6 0 -1.188144 -0.545329 0.395947 10 1 0 -1.376136 -0.588538 1.452904 11 6 0 -1.560989 0.578045 -0.293988 12 1 0 -1.394711 0.654962 -1.350165 13 6 0 -0.436303 -1.549751 -0.178907 14 1 0 -0.007304 -2.330470 0.402425 15 1 0 -2.151251 1.348156 0.161958 16 1 0 -0.294650 -1.626254 -1.238851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5401429 3.7975523 2.4294697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7885843224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995463 -0.007355 0.010384 0.094293 Ang= -10.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724542. 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(RHF) = -231.586606242 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0015 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 0.027591054 0.036117143 0.004456776 2 1 -0.000387708 -0.000240725 -0.000201378 3 6 -0.025079312 -0.018097451 -0.018239199 4 1 -0.001128232 -0.000302352 -0.000205309 5 6 -0.010929047 -0.018194666 -0.012090843 6 1 0.000316824 0.011470193 -0.002258205 7 1 0.007242278 0.007271960 0.001003341 8 1 0.000074546 0.002577038 0.000237506 9 6 -0.010270326 -0.039481782 -0.007334659 10 1 -0.000250155 0.000252409 0.000138835 11 6 0.013324839 0.017361582 0.017698834 12 1 -0.002869283 -0.003630401 -0.000513889 13 6 0.011228650 0.030366600 0.013715163 14 1 -0.002782826 -0.018683496 0.004454283 15 1 -0.002044655 -0.004001643 -0.000761817 16 1 -0.004036646 -0.002784406 -0.000099438 ------------------------------------------------------------------- Cartesian Forces: Max 0.039481782 RMS 0.013238846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012885530 RMS 0.004102351 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02639 0.00927 0.02122 0.02179 0.02460 Eigenvalues --- 0.02822 0.03096 0.03484 0.04376 0.04573 Eigenvalues --- 0.05073 0.06405 0.06942 0.07771 0.08093 Eigenvalues --- 0.08564 0.08730 0.09726 0.09870 0.10112 Eigenvalues --- 0.10200 0.11429 0.12460 0.13969 0.14970 Eigenvalues --- 0.15842 0.15897 0.20512 0.33947 0.34701 Eigenvalues --- 0.35456 0.36526 0.36528 0.36731 0.36731 Eigenvalues --- 0.36732 0.36736 0.36951 0.41444 0.43201 Eigenvalues --- 0.47569 0.48092 Eigenvectors required to have negative eigenvalues: R6 R10 D40 D37 D2 1 0.45381 -0.34530 -0.27000 -0.26977 -0.24226 D12 D27 D6 D42 D9 1 -0.23759 -0.18733 -0.17747 0.17534 -0.17062 RFO step: Lambda0=1.703285411D-03 Lambda=-2.91259870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.04146870 RMS(Int)= 0.00210383 Iteration 2 RMS(Cart)= 0.00154631 RMS(Int)= 0.00131823 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00131822 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03122 0.00020 0.00000 0.00114 0.00114 2.03236 R2 2.61127 -0.00399 0.00000 -0.01406 -0.01398 2.59729 R3 2.57933 0.00155 0.00000 0.02061 0.02066 2.59999 R4 2.02651 -0.00038 0.00000 -0.00144 -0.00144 2.02507 R5 2.02212 0.00001 0.00000 0.00348 0.00326 2.02538 R6 4.29499 -0.00446 0.00000 0.01474 0.01555 4.31055 R7 4.48900 0.00748 0.00000 0.10370 0.10368 4.59268 R8 2.01072 0.00100 0.00000 0.00445 0.00599 2.01671 R9 2.02648 0.00016 0.00000 0.00117 0.00117 2.02765 R10 4.34094 -0.00257 0.00000 -0.15978 -0.15837 4.18257 R11 4.66463 0.01080 0.00000 0.10725 0.10504 4.76967 R12 4.58372 0.00654 0.00000 0.11900 0.11865 4.70237 R13 2.03035 0.00014 0.00000 0.00060 0.00060 2.03095 R14 2.58899 0.00250 0.00000 0.01725 0.01715 2.60614 R15 2.60795 -0.00478 0.00000 -0.02124 -0.02129 2.58666 R16 2.02569 0.00004 0.00000 0.00100 0.00100 2.02669 R17 2.02595 0.00013 0.00000 0.00038 0.00038 2.02632 R18 2.01015 -0.00023 0.00000 0.00207 0.00218 2.01233 R19 2.02598 -0.00025 0.00000 -0.00129 -0.00129 2.02469 A1 2.05758 0.00060 0.00000 0.00583 0.00613 2.06372 A2 2.07159 0.00079 0.00000 0.00282 0.00331 2.07490 A3 2.14648 -0.00215 0.00000 -0.01280 -0.01415 2.13233 A4 2.12767 -0.00006 0.00000 -0.00257 -0.00271 2.12496 A5 2.09023 -0.00049 0.00000 0.00190 0.00123 2.09146 A6 1.56247 0.00916 0.00000 0.05409 0.05476 1.61723 A7 2.01784 0.00898 0.00000 0.04793 0.04809 2.06593 A8 2.05004 -0.00038 0.00000 -0.00588 -0.00586 2.04418 A9 1.75290 -0.00591 0.00000 -0.04197 -0.04193 1.71097 A10 1.45231 -0.00407 0.00000 -0.02754 -0.02726 1.42505 A11 1.55911 0.00156 0.00000 0.02266 0.02221 1.58132 A12 2.13151 0.00126 0.00000 0.00551 -0.00189 2.12962 A13 2.10496 -0.00044 0.00000 -0.01474 -0.01693 2.08804 A14 1.58654 0.00272 0.00000 0.05476 0.05479 1.64133 A15 2.03940 -0.00131 0.00000 -0.01114 -0.01605 2.02334 A16 1.73467 -0.00575 0.00000 -0.03176 -0.03230 1.70237 A17 2.07232 -0.00004 0.00000 0.00068 0.00093 2.07326 A18 2.06670 0.00065 0.00000 0.00300 0.00336 2.07006 A19 2.13562 -0.00128 0.00000 -0.00949 -0.01109 2.12453 A20 1.54291 0.00762 0.00000 0.07326 0.07487 1.61778 A21 1.66103 -0.00229 0.00000 0.00254 0.00130 1.66233 A22 1.64320 0.00150 0.00000 0.02183 0.02154 1.66474 A23 1.98551 0.00696 0.00000 0.06762 0.06553 2.05103 A24 1.46780 -0.00176 0.00000 0.00513 0.00755 1.47535 A25 1.37674 0.00160 0.00000 0.02284 0.02241 1.39915 A26 2.10924 -0.00088 0.00000 -0.01119 -0.01345 2.09580 A27 2.12312 0.00006 0.00000 0.00139 -0.00073 2.12238 A28 2.04080 -0.00024 0.00000 -0.00527 -0.00656 2.03424 A29 1.68410 0.00073 0.00000 0.00067 0.00138 1.68549 A30 1.63825 -0.00208 0.00000 -0.01787 -0.01807 1.62018 A31 2.12497 0.00115 0.00000 0.00321 0.00316 2.12813 A32 2.13617 0.00029 0.00000 -0.00040 -0.00097 2.13521 A33 2.02044 -0.00172 0.00000 -0.00456 -0.00447 2.01597 A34 1.42275 -0.00364 0.00000 -0.02703 -0.02695 1.39579 D1 2.98454 -0.00019 0.00000 -0.04254 -0.04253 2.94200 D2 0.03441 0.00568 0.00000 -0.00122 -0.00074 0.03367 D3 -1.51816 -0.00137 0.00000 -0.05823 -0.05776 -1.57592 D4 -1.58328 0.00071 0.00000 -0.04662 -0.04656 -1.62985 D5 -0.29058 -0.00672 0.00000 -0.07879 -0.07852 -0.36910 D6 3.04248 -0.00085 0.00000 -0.03747 -0.03673 3.00575 D7 1.48991 -0.00790 0.00000 -0.09448 -0.09375 1.39616 D8 1.42479 -0.00581 0.00000 -0.08287 -0.08255 1.34224 D9 -0.11878 -0.00344 0.00000 -0.12700 -0.12751 -0.24629 D10 -3.12663 0.00115 0.00000 0.05935 0.05928 -3.06735 D11 1.38555 0.00629 0.00000 0.06529 0.06680 1.45235 D12 -3.12583 0.00315 0.00000 -0.09068 -0.09149 3.06586 D13 0.14950 0.00775 0.00000 0.09568 0.09530 0.24480 D14 -1.62151 0.01289 0.00000 0.10161 0.10282 -1.51869 D15 -0.89245 -0.00332 0.00000 -0.01919 -0.01760 -0.91005 D16 1.25845 -0.00329 0.00000 -0.02272 -0.02155 1.23690 D17 1.24393 -0.00207 0.00000 -0.01480 -0.01444 1.22949 D18 -2.88836 -0.00204 0.00000 -0.01833 -0.01839 -2.90675 D19 -2.98285 -0.00264 0.00000 -0.01974 -0.01988 -3.00273 D20 -0.83196 -0.00261 0.00000 -0.02327 -0.02382 -0.85578 D21 1.10371 -0.00101 0.00000 -0.00278 -0.00580 1.09791 D22 -1.00526 -0.00075 0.00000 0.00190 -0.00071 -1.00597 D23 -3.05687 -0.00042 0.00000 0.00386 0.00261 -3.05426 D24 -1.01242 -0.00043 0.00000 0.00492 0.00506 -1.00736 D25 -3.12140 -0.00017 0.00000 0.00960 0.01015 -3.11124 D26 1.11018 0.00016 0.00000 0.01156 0.01347 1.12366 D27 -1.12421 0.00614 0.00000 0.04496 0.04477 -1.07944 D28 1.48849 0.00110 0.00000 0.00283 0.00384 1.49233 D29 1.44444 0.00107 0.00000 0.00386 0.00277 1.44722 D30 -3.13545 0.00296 0.00000 0.04927 0.04877 -3.08668 D31 -0.15018 -0.00535 0.00000 -0.06795 -0.06793 -0.21811 D32 -1.51071 0.00653 0.00000 0.05069 0.05144 -1.45926 D33 -1.55475 0.00649 0.00000 0.05172 0.05038 -1.50438 D34 0.14854 0.00839 0.00000 0.09712 0.09637 0.24491 D35 3.13381 0.00008 0.00000 -0.02009 -0.02033 3.11348 D36 -1.53073 -0.00319 0.00000 -0.03414 -0.03440 -1.56513 D37 -0.04979 0.00446 0.00000 0.02196 0.02212 -0.02767 D38 3.02853 -0.00123 0.00000 -0.01299 -0.01340 3.01513 D39 1.46891 -0.00866 0.00000 -0.08202 -0.08211 1.38680 D40 2.94984 -0.00100 0.00000 -0.02592 -0.02559 2.92426 D41 -0.25502 -0.00670 0.00000 -0.06087 -0.06110 -0.31613 D42 -2.04627 -0.00332 0.00000 -0.01562 -0.01671 -2.06297 D43 1.15464 0.00195 0.00000 0.01703 0.01644 1.17108 Item Value Threshold Converged? Maximum Force 0.012886 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.168360 0.001800 NO RMS Displacement 0.041292 0.001200 NO Predicted change in Energy=-1.359021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605157 1.115903 -0.511444 2 1 0 0.621447 1.225697 -1.581180 3 6 0 1.622463 0.410360 0.085501 4 1 0 1.765026 0.415986 1.147580 5 6 0 -0.517195 1.509824 0.180030 6 1 0 -1.273796 2.115247 -0.267101 7 1 0 2.419081 0.014513 -0.512355 8 1 0 -0.521023 1.469911 1.252268 9 6 0 -0.667718 -1.127316 0.512160 10 1 0 -0.770217 -1.216366 1.578281 11 6 0 -1.598824 -0.386391 -0.184992 12 1 0 -1.545665 -0.325278 -1.254408 13 6 0 0.490036 -1.563333 -0.073595 14 1 0 1.295004 -1.962201 0.498154 15 1 0 -2.516747 -0.067466 0.268327 16 1 0 0.612419 -1.608951 -1.137023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075479 0.000000 3 C 1.374425 2.108230 0.000000 4 H 2.141855 3.067497 1.071619 0.000000 5 C 1.375858 2.116387 2.407466 2.709459 0.000000 6 H 2.142162 2.471851 3.379243 3.758092 1.067197 7 H 2.122117 2.416784 1.071787 1.828757 3.367056 8 H 2.122330 3.064850 2.660550 2.519472 1.072988 9 C 2.774888 3.403040 2.791310 2.950218 2.662231 10 H 3.420246 4.228782 3.255694 3.045905 3.074287 11 C 2.687190 3.078599 3.329364 3.706083 2.213322 12 H 2.693517 2.684898 3.517606 4.156886 2.546166 13 C 2.717217 3.173132 2.281044 2.652277 3.243938 14 H 3.312084 3.865230 2.430341 2.509672 3.929406 15 H 3.428512 3.865385 4.170708 4.397772 2.548303 16 H 2.795752 2.869248 2.567561 3.263171 3.568952 6 7 8 9 10 6 H 0.000000 7 H 4.255652 0.000000 8 H 1.814279 3.725089 0.000000 9 C 3.389512 3.446989 2.704600 0.000000 10 H 3.841702 4.007174 2.717437 1.074733 0.000000 11 C 2.524000 4.051105 2.583259 1.379112 2.117683 12 H 2.646668 4.047878 3.249002 2.129511 3.069118 13 C 4.084177 2.530479 3.461318 1.368800 2.106494 14 H 4.879542 2.488389 3.955507 2.132957 2.447055 15 H 2.568238 4.997858 2.704548 2.145145 2.467047 16 H 4.264296 2.507962 4.058669 2.142552 3.072244 11 12 13 14 15 11 C 0.000000 12 H 1.072478 0.000000 13 C 2.400196 2.659169 0.000000 14 H 3.365131 3.717578 1.064878 0.000000 15 H 1.072285 1.824332 3.375689 4.262897 0.000000 16 H 2.700113 2.513747 1.071418 1.806796 3.760700 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 1.279855 0.340346 -0.370435 2 1 0 1.481349 0.438489 -1.422302 3 6 0 1.406331 -0.902406 0.202816 4 1 0 1.397690 -1.036546 1.265971 5 6 0 0.722848 1.403887 0.301582 6 1 0 0.687277 2.383628 -0.120022 7 1 0 1.729011 -1.733582 -0.391955 8 1 0 0.580007 1.344556 1.363363 9 6 0 -1.315802 -0.306999 0.366799 10 1 0 -1.561042 -0.328141 1.412964 11 6 0 -1.347290 0.900633 -0.298470 12 1 0 -1.155657 0.938569 -1.353006 13 6 0 -0.775868 -1.428576 -0.202543 14 1 0 -0.571212 -2.305771 0.365444 15 1 0 -1.793519 1.771864 0.139286 16 1 0 -0.614358 -1.514376 -1.258238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455377 3.7915858 2.4174144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6265403446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993990 -0.004926 0.013702 0.108496 Ang= -12.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724542. 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(RHF) = -231.600158857 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0016 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 0.026511463 0.020955511 0.004461194 2 1 -0.001083104 -0.000454125 0.000105254 3 6 -0.017108323 -0.007824454 -0.017927452 4 1 -0.001610711 -0.001618444 0.000240271 5 6 -0.016984461 -0.020671084 -0.007542947 6 1 0.000099805 0.006288137 -0.002262533 7 1 0.005662600 0.006035889 0.001772705 8 1 0.000341543 0.002794964 0.000193708 9 6 -0.003811298 -0.030359377 -0.004115148 10 1 -0.000428969 0.000617076 0.000109467 11 6 0.011661580 0.027666477 0.012042133 12 1 -0.003468991 -0.003740088 -0.000289536 13 6 0.008016045 0.021654726 0.010600089 14 1 -0.002171045 -0.015482334 0.003821418 15 1 -0.002260036 -0.004303577 -0.000659944 16 1 -0.003366095 -0.001559296 -0.000548679 ------------------------------------------------------------------- Cartesian Forces: Max 0.030359377 RMS 0.010906582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008069199 RMS 0.003197674 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03201 0.01240 0.02124 0.02184 0.02496 Eigenvalues --- 0.02728 0.03150 0.03477 0.04448 0.04762 Eigenvalues --- 0.05154 0.06504 0.06898 0.07608 0.07979 Eigenvalues --- 0.08454 0.08596 0.09646 0.09961 0.10305 Eigenvalues --- 0.10405 0.11521 0.12541 0.14076 0.14676 Eigenvalues --- 0.15710 0.15829 0.20153 0.33842 0.34619 Eigenvalues --- 0.35218 0.36526 0.36528 0.36731 0.36731 Eigenvalues --- 0.36732 0.36736 0.36951 0.41874 0.43338 Eigenvalues --- 0.47579 0.48120 Eigenvectors required to have negative eigenvalues: R6 R10 D40 D12 D37 1 -0.42199 0.40982 0.25428 0.24921 0.23804 D2 D9 D6 D42 D27 1 0.22228 0.20210 0.17805 -0.16071 0.15331 RFO step: Lambda0=5.995118612D-04 Lambda=-2.14999651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04039880 RMS(Int)= 0.00208829 Iteration 2 RMS(Cart)= 0.00154407 RMS(Int)= 0.00127230 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00127230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 -0.00017 0.00000 -0.00007 -0.00007 2.03229 R2 2.59729 -0.00518 0.00000 0.00199 0.00200 2.59929 R3 2.59999 0.00717 0.00000 0.01813 0.01788 2.61787 R4 2.02507 0.00002 0.00000 0.00054 0.00054 2.02560 R5 2.02538 -0.00058 0.00000 0.00357 0.00344 2.02882 R6 4.31055 -0.00335 0.00000 -0.13680 -0.13414 4.17641 R7 4.59268 0.00598 0.00000 0.08445 0.08339 4.67607 R8 2.01671 0.00220 0.00000 0.01287 0.01354 2.03025 R9 2.02765 0.00009 0.00000 0.00118 0.00118 2.02884 R10 4.18257 -0.00786 0.00000 -0.11663 -0.11646 4.06611 R11 4.76967 0.00320 0.00000 0.05423 0.05334 4.82301 R12 4.70237 0.00562 0.00000 0.10731 0.10600 4.80837 R13 2.03095 0.00010 0.00000 0.00055 0.00055 2.03150 R14 2.60614 0.00661 0.00000 0.01226 0.01222 2.61837 R15 2.58666 -0.00276 0.00000 0.00294 0.00318 2.58984 R16 2.02669 -0.00010 0.00000 0.00018 0.00018 2.02687 R17 2.02632 0.00038 0.00000 0.00195 0.00195 2.02827 R18 2.01233 0.00051 0.00000 0.00319 0.00458 2.01691 R19 2.02469 0.00023 0.00000 0.00134 0.00134 2.02603 A1 2.06372 0.00087 0.00000 0.00753 0.00739 2.07110 A2 2.07490 -0.00036 0.00000 0.00147 0.00162 2.07651 A3 2.13233 -0.00115 0.00000 -0.01869 -0.02065 2.11168 A4 2.12496 0.00019 0.00000 -0.02126 -0.02155 2.10341 A5 2.09146 -0.00028 0.00000 0.02168 0.01842 2.10988 A6 1.61723 0.00589 0.00000 0.07116 0.07265 1.68988 A7 2.06593 0.00578 0.00000 0.07035 0.06891 2.13484 A8 2.04418 -0.00051 0.00000 -0.01796 -0.01815 2.02604 A9 1.71097 -0.00508 0.00000 -0.04226 -0.04285 1.66812 A10 1.42505 -0.00355 0.00000 -0.01589 -0.01419 1.41086 A11 1.58132 0.00172 0.00000 0.04965 0.04817 1.62949 A12 2.12962 -0.00035 0.00000 -0.01203 -0.01543 2.11419 A13 2.08804 -0.00090 0.00000 -0.00707 -0.00832 2.07972 A14 1.64133 0.00260 0.00000 0.04035 0.04105 1.68238 A15 2.02334 -0.00026 0.00000 -0.01332 -0.01521 2.00814 A16 1.70237 -0.00311 0.00000 -0.02417 -0.02464 1.67772 A17 2.07326 -0.00045 0.00000 -0.00106 -0.00103 2.07223 A18 2.07006 0.00099 0.00000 0.00598 0.00616 2.07622 A19 2.12453 -0.00116 0.00000 -0.01328 -0.01462 2.10990 A20 1.61778 0.00509 0.00000 0.06254 0.06326 1.68104 A21 1.66233 -0.00033 0.00000 -0.00063 -0.00093 1.66141 A22 1.66474 0.00159 0.00000 0.02482 0.02448 1.68922 A23 2.05103 0.00517 0.00000 0.05783 0.05693 2.10797 A24 1.47535 -0.00056 0.00000 -0.00263 -0.00129 1.47406 A25 1.39915 0.00161 0.00000 0.02793 0.02744 1.42659 A26 2.09580 -0.00124 0.00000 -0.00847 -0.01026 2.08554 A27 2.12238 0.00000 0.00000 -0.00468 -0.00636 2.11603 A28 2.03424 -0.00048 0.00000 -0.01020 -0.01118 2.02306 A29 1.68549 0.00056 0.00000 0.02304 0.02272 1.70821 A30 1.62018 -0.00177 0.00000 0.00100 0.00105 1.62123 A31 2.12813 0.00085 0.00000 0.01965 0.01497 2.14310 A32 2.13521 0.00012 0.00000 -0.02087 -0.02280 2.11240 A33 2.01597 -0.00130 0.00000 -0.01116 -0.01464 2.00133 A34 1.39579 -0.00277 0.00000 -0.06682 -0.06634 1.32945 D1 2.94200 0.00056 0.00000 -0.00457 -0.00425 2.93775 D2 0.03367 0.00368 0.00000 0.08694 0.08856 0.12223 D3 -1.57592 -0.00168 0.00000 -0.01285 -0.01353 -1.58945 D4 -1.62985 -0.00002 0.00000 0.01009 0.00996 -1.61989 D5 -0.36910 -0.00393 0.00000 -0.07087 -0.07024 -0.43934 D6 3.00575 -0.00081 0.00000 0.02065 0.02256 3.02832 D7 1.39616 -0.00617 0.00000 -0.07914 -0.07952 1.31664 D8 1.34224 -0.00451 0.00000 -0.05620 -0.05603 1.28620 D9 -0.24629 -0.00418 0.00000 -0.07730 -0.07711 -0.32340 D10 -3.06735 0.00141 0.00000 0.04481 0.04497 -3.02237 D11 1.45235 0.00367 0.00000 0.05031 0.05110 1.50344 D12 3.06586 0.00022 0.00000 -0.01115 -0.01145 3.05441 D13 0.24480 0.00582 0.00000 0.11096 0.11064 0.35544 D14 -1.51869 0.00807 0.00000 0.11647 0.11676 -1.40193 D15 -0.91005 -0.00242 0.00000 -0.02200 -0.01899 -0.92904 D16 1.23690 -0.00252 0.00000 -0.03994 -0.03883 1.19807 D17 1.22949 -0.00181 0.00000 -0.03581 -0.03441 1.19508 D18 -2.90675 -0.00191 0.00000 -0.05375 -0.05425 -2.96099 D19 -3.00273 -0.00247 0.00000 -0.04944 -0.04975 -3.05248 D20 -0.85578 -0.00257 0.00000 -0.06738 -0.06959 -0.92537 D21 1.09791 -0.00191 0.00000 -0.01558 -0.01791 1.08000 D22 -1.00597 -0.00131 0.00000 -0.01536 -0.01700 -1.02298 D23 -3.05426 -0.00101 0.00000 -0.00867 -0.00932 -3.06358 D24 -1.00736 -0.00101 0.00000 -0.01237 -0.01297 -1.02033 D25 -3.11124 -0.00040 0.00000 -0.01215 -0.01206 -3.12331 D26 1.12366 -0.00011 0.00000 -0.00546 -0.00438 1.11928 D27 -1.07944 0.00530 0.00000 0.12243 0.12140 -0.95803 D28 1.49233 0.00037 0.00000 0.02269 0.02285 1.51518 D29 1.44722 0.00084 0.00000 0.02719 0.02671 1.47393 D30 -3.08668 0.00284 0.00000 0.05783 0.05746 -3.02922 D31 -0.21811 -0.00471 0.00000 -0.04529 -0.04516 -0.26327 D32 -1.45926 0.00403 0.00000 0.07326 0.07290 -1.38636 D33 -1.50438 0.00450 0.00000 0.07776 0.07676 -1.42762 D34 0.24491 0.00650 0.00000 0.10840 0.10751 0.35242 D35 3.11348 -0.00106 0.00000 0.00528 0.00489 3.11837 D36 -1.56513 -0.00257 0.00000 -0.02289 -0.02417 -1.58930 D37 -0.02767 0.00339 0.00000 0.12294 0.12384 0.09616 D38 3.01513 -0.00083 0.00000 -0.03498 -0.03512 2.98001 D39 1.38680 -0.00637 0.00000 -0.07410 -0.07509 1.31170 D40 2.92426 -0.00041 0.00000 0.07172 0.07291 2.99717 D41 -0.31613 -0.00463 0.00000 -0.08620 -0.08604 -0.40217 D42 -2.06297 -0.00237 0.00000 -0.07512 -0.07743 -2.14040 D43 1.17108 0.00152 0.00000 0.07335 0.07284 1.24392 Item Value Threshold Converged? Maximum Force 0.008069 0.000450 NO RMS Force 0.003198 0.000300 NO Maximum Displacement 0.148747 0.001800 NO RMS Displacement 0.040129 0.001200 NO Predicted change in Energy=-1.176962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614314 1.149735 -0.536197 2 1 0 0.655309 1.286976 -1.602057 3 6 0 1.585012 0.385487 0.068475 4 1 0 1.686313 0.378808 1.135559 5 6 0 -0.540952 1.502704 0.141946 6 1 0 -1.263628 2.164321 -0.298797 7 1 0 2.429818 0.026171 -0.488146 8 1 0 -0.547719 1.471827 1.215095 9 6 0 -0.654636 -1.150187 0.535460 10 1 0 -0.762355 -1.261533 1.599262 11 6 0 -1.569121 -0.365067 -0.148014 12 1 0 -1.536827 -0.328314 -1.219470 13 6 0 0.516065 -1.544735 -0.057847 14 1 0 1.297246 -2.038093 0.476468 15 1 0 -2.497124 -0.070430 0.303656 16 1 0 0.607732 -1.587531 -1.125192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075441 0.000000 3 C 1.375485 2.113695 0.000000 4 H 2.130323 3.063051 1.071902 0.000000 5 C 1.385317 2.125824 2.402768 2.685352 0.000000 6 H 2.147652 2.480029 3.378445 3.734647 1.074362 7 H 2.135594 2.445263 1.073607 1.820321 3.376779 8 H 2.126285 3.068842 2.653943 2.488356 1.073614 9 C 2.836957 3.496384 2.755429 2.859718 2.684326 10 H 3.502801 4.330487 3.250556 2.983574 3.132697 11 C 2.685647 3.129149 3.249423 3.577535 2.151692 12 H 2.697943 2.749726 3.451694 4.053987 2.489548 13 C 2.738365 3.228399 2.210059 2.548277 3.231732 14 H 3.413815 3.973466 2.474471 2.535189 4.003514 15 H 3.446041 3.925828 4.114244 4.288941 2.515454 16 H 2.799926 2.914181 2.504539 3.184465 3.531949 6 7 8 9 10 6 H 0.000000 7 H 4.271895 0.000000 8 H 1.812165 3.722456 0.000000 9 C 3.471717 3.456218 2.710773 0.000000 10 H 3.948465 4.025596 2.768557 1.075024 0.000000 11 C 2.552228 4.032402 2.505097 1.385580 2.123086 12 H 2.671236 4.049045 3.185271 2.129206 3.068543 13 C 4.120978 2.513037 3.442625 1.370483 2.112007 14 H 4.981907 2.544481 4.033486 2.145158 2.470966 15 H 2.622703 4.991096 2.647538 2.148108 2.471183 16 H 4.273326 2.515922 4.021403 2.131339 3.066931 11 12 13 14 15 11 C 0.000000 12 H 1.072573 0.000000 13 C 2.397446 2.653943 0.000000 14 H 3.377136 3.719075 1.067304 0.000000 15 H 1.073316 1.818952 3.373954 4.277710 0.000000 16 H 2.681041 2.488704 1.072128 1.801041 3.739429 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 1.369174 0.079718 -0.341821 2 1 0 1.659939 0.126671 -1.376144 3 6 0 1.141454 -1.153032 0.224243 4 1 0 1.034347 -1.252980 1.286088 5 6 0 0.969414 1.242483 0.296358 6 1 0 1.215651 2.208621 -0.103889 7 1 0 1.357272 -2.055680 -0.315462 8 1 0 0.784980 1.221923 1.353812 9 6 0 -1.381817 -0.051940 0.338649 10 1 0 -1.685078 -0.028464 1.369745 11 6 0 -1.095975 1.144566 -0.298923 12 1 0 -0.893591 1.146429 -1.352227 13 6 0 -1.021332 -1.250413 -0.219864 14 1 0 -1.108944 -2.179292 0.298447 15 1 0 -1.394303 2.085284 0.123044 16 1 0 -0.855775 -1.340798 -1.275269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640292 3.8346907 2.4257253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9659304586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994703 -0.000719 0.013658 0.101875 Ang= -11.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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(RHF) = -231.611108534 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0018 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 0.016426416 0.010592635 0.005685433 2 1 -0.000650905 0.000526457 0.000265421 3 6 -0.009511453 -0.004880543 -0.011610683 4 1 -0.000384514 -0.000906358 0.000142962 5 6 -0.012602091 -0.016029647 -0.006790930 6 1 0.000989163 0.000019595 -0.000957360 7 1 0.002729307 0.005209771 0.000845426 8 1 0.000857927 0.002858035 -0.000127113 9 6 -0.002839850 -0.018254213 -0.003153804 10 1 -0.000301414 0.000048423 -0.000022260 11 6 0.009444354 0.023929650 0.008321236 12 1 -0.003336265 -0.003275801 -0.000260167 13 6 0.005502859 0.014153776 0.004252968 14 1 -0.002407112 -0.009327820 0.004145222 15 1 -0.001496755 -0.003647223 -0.000380953 16 1 -0.002419665 -0.001016736 -0.000355395 ------------------------------------------------------------------- Cartesian Forces: Max 0.023929650 RMS 0.007442720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006837463 RMS 0.002021452 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02992 0.01585 0.02133 0.02208 0.02498 Eigenvalues --- 0.02824 0.03228 0.03493 0.04490 0.04793 Eigenvalues --- 0.05245 0.06541 0.06837 0.07490 0.07818 Eigenvalues --- 0.08251 0.08459 0.09646 0.10054 0.10359 Eigenvalues --- 0.10655 0.11871 0.12690 0.13967 0.14463 Eigenvalues --- 0.15508 0.15683 0.19934 0.33590 0.34652 Eigenvalues --- 0.34869 0.36526 0.36528 0.36731 0.36732 Eigenvalues --- 0.36732 0.36736 0.36951 0.42265 0.43360 Eigenvalues --- 0.47586 0.48120 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D40 D9 1 0.44292 -0.39427 0.25992 0.23931 0.22576 D37 D2 D6 R12 R7 1 0.21205 0.20698 0.17646 -0.16049 -0.15781 RFO step: Lambda0=1.444979114D-03 Lambda=-1.07011756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.03652677 RMS(Int)= 0.00227846 Iteration 2 RMS(Cart)= 0.00163256 RMS(Int)= 0.00139678 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00139677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03229 -0.00022 0.00000 -0.00059 -0.00059 2.03170 R2 2.59929 -0.00426 0.00000 0.00975 0.00996 2.60925 R3 2.61787 0.00366 0.00000 0.00171 0.00152 2.61939 R4 2.02560 0.00011 0.00000 0.00135 0.00135 2.02695 R5 2.02882 -0.00119 0.00000 0.00068 0.00102 2.02984 R6 4.17641 -0.00202 0.00000 -0.20439 -0.20308 3.97333 R7 4.67607 0.00283 0.00000 0.02575 0.02472 4.70080 R8 2.03025 0.00034 0.00000 0.00618 0.00630 2.03655 R9 2.02884 -0.00021 0.00000 -0.00014 -0.00014 2.02870 R10 4.06611 -0.00684 0.00000 -0.06948 -0.06935 3.99676 R11 4.82301 -0.00143 0.00000 -0.02534 -0.02545 4.79756 R12 4.80837 0.00434 0.00000 0.09185 0.09107 4.89945 R13 2.03150 0.00000 0.00000 0.00018 0.00018 2.03168 R14 2.61837 0.00331 0.00000 -0.00189 -0.00212 2.61625 R15 2.58984 -0.00142 0.00000 0.01605 0.01621 2.60605 R16 2.02687 0.00005 0.00000 0.00052 0.00052 2.02739 R17 2.02827 0.00013 0.00000 0.00152 0.00152 2.02979 R18 2.01691 0.00105 0.00000 0.00636 0.00767 2.02458 R19 2.02603 0.00019 0.00000 0.00189 0.00189 2.02792 A1 2.07110 0.00070 0.00000 0.00561 0.00520 2.07630 A2 2.07651 -0.00076 0.00000 -0.00294 -0.00332 2.07320 A3 2.11168 -0.00046 0.00000 -0.01755 -0.01920 2.09248 A4 2.10341 0.00055 0.00000 -0.02039 -0.02125 2.08216 A5 2.10988 -0.00071 0.00000 0.00741 0.00254 2.11243 A6 1.68988 0.00262 0.00000 0.06696 0.06806 1.75794 A7 2.13484 0.00259 0.00000 0.06569 0.06368 2.19852 A8 2.02604 -0.00039 0.00000 -0.02083 -0.02177 2.00426 A9 1.66812 -0.00255 0.00000 -0.02413 -0.02478 1.64334 A10 1.41086 -0.00215 0.00000 -0.00426 -0.00252 1.40834 A11 1.62949 0.00156 0.00000 0.06290 0.06187 1.69136 A12 2.11419 -0.00066 0.00000 -0.01132 -0.01180 2.10238 A13 2.07972 -0.00121 0.00000 -0.00383 -0.00452 2.07520 A14 1.68238 0.00239 0.00000 0.03567 0.03593 1.71831 A15 2.00814 0.00011 0.00000 -0.00593 -0.00620 2.00193 A16 1.67772 -0.00110 0.00000 -0.00769 -0.00757 1.67015 A17 2.07223 0.00013 0.00000 0.00044 0.00041 2.07264 A18 2.07622 0.00052 0.00000 0.00134 0.00154 2.07776 A19 2.10990 -0.00114 0.00000 -0.01210 -0.01339 2.09651 A20 1.68104 0.00266 0.00000 0.04278 0.04268 1.72371 A21 1.66141 0.00052 0.00000 0.00569 0.00600 1.66740 A22 1.68922 0.00165 0.00000 0.02722 0.02713 1.71635 A23 2.10797 0.00272 0.00000 0.04610 0.04583 2.15380 A24 1.47406 0.00019 0.00000 -0.00671 -0.00631 1.46775 A25 1.42659 0.00173 0.00000 0.03161 0.03136 1.45795 A26 2.08554 -0.00093 0.00000 -0.00501 -0.00636 2.07918 A27 2.11603 -0.00030 0.00000 -0.01054 -0.01161 2.10441 A28 2.02306 -0.00055 0.00000 -0.01229 -0.01315 2.00992 A29 1.70821 0.00070 0.00000 0.03833 0.03823 1.74644 A30 1.62123 -0.00074 0.00000 0.01675 0.01668 1.63791 A31 2.14310 -0.00102 0.00000 -0.00794 -0.01538 2.12772 A32 2.11240 0.00017 0.00000 -0.02663 -0.02980 2.08260 A33 2.00133 0.00029 0.00000 -0.00699 -0.01335 1.98799 A34 1.32945 -0.00190 0.00000 -0.07935 -0.07947 1.24998 D1 2.93775 0.00016 0.00000 0.00109 0.00171 2.93946 D2 0.12223 0.00222 0.00000 0.12699 0.12736 0.24959 D3 -1.58945 -0.00110 0.00000 0.00945 0.00855 -1.58090 D4 -1.61989 -0.00059 0.00000 0.02598 0.02595 -1.59393 D5 -0.43934 -0.00247 0.00000 -0.07142 -0.07081 -0.51016 D6 3.02832 -0.00041 0.00000 0.05448 0.05484 3.08316 D7 1.31664 -0.00373 0.00000 -0.06306 -0.06397 1.25267 D8 1.28620 -0.00322 0.00000 -0.04653 -0.04657 1.23964 D9 -0.32340 -0.00270 0.00000 -0.00745 -0.00725 -0.33065 D10 -3.02237 0.00180 0.00000 0.04841 0.04844 -2.97394 D11 1.50344 0.00195 0.00000 0.03721 0.03714 1.54059 D12 3.05441 -0.00026 0.00000 0.06415 0.06401 3.11842 D13 0.35544 0.00425 0.00000 0.12002 0.11970 0.47514 D14 -1.40193 0.00439 0.00000 0.10882 0.10841 -1.29353 D15 -0.92904 -0.00164 0.00000 -0.01761 -0.01465 -0.94370 D16 1.19807 -0.00151 0.00000 -0.03594 -0.03525 1.16282 D17 1.19508 -0.00109 0.00000 -0.03072 -0.02914 1.16594 D18 -2.96099 -0.00096 0.00000 -0.04905 -0.04974 -3.01073 D19 -3.05248 -0.00157 0.00000 -0.04583 -0.04614 -3.09862 D20 -0.92537 -0.00143 0.00000 -0.06417 -0.06674 -0.99211 D21 1.08000 -0.00174 0.00000 -0.02853 -0.02976 1.05024 D22 -1.02298 -0.00134 0.00000 -0.03175 -0.03248 -1.05546 D23 -3.06358 -0.00114 0.00000 -0.02465 -0.02487 -3.08844 D24 -1.02033 -0.00075 0.00000 -0.02990 -0.03057 -1.05090 D25 -3.12331 -0.00034 0.00000 -0.03312 -0.03329 3.12659 D26 1.11928 -0.00015 0.00000 -0.02602 -0.02567 1.09361 D27 -0.95803 0.00210 0.00000 0.11401 0.11393 -0.84410 D28 1.51518 0.00048 0.00000 0.03564 0.03520 1.55038 D29 1.47393 0.00096 0.00000 0.04688 0.04696 1.52089 D30 -3.02922 0.00246 0.00000 0.06659 0.06613 -2.96310 D31 -0.26327 -0.00313 0.00000 -0.02184 -0.02173 -0.28500 D32 -1.38636 0.00276 0.00000 0.08444 0.08388 -1.30249 D33 -1.42762 0.00324 0.00000 0.09568 0.09564 -1.33197 D34 0.35242 0.00474 0.00000 0.11539 0.11481 0.46723 D35 3.11837 -0.00085 0.00000 0.02697 0.02695 -3.13787 D36 -1.58930 -0.00094 0.00000 -0.00910 -0.01041 -1.59971 D37 0.09616 0.00211 0.00000 0.15378 0.15345 0.24961 D38 2.98001 -0.00054 0.00000 -0.04704 -0.04610 2.93391 D39 1.31170 -0.00328 0.00000 -0.05814 -0.05939 1.25231 D40 2.99717 -0.00023 0.00000 0.10474 0.10447 3.10164 D41 -0.40217 -0.00288 0.00000 -0.09608 -0.09508 -0.49725 D42 -2.14040 -0.00154 0.00000 -0.10540 -0.10518 -2.24559 D43 1.24392 0.00096 0.00000 0.08640 0.08670 1.33062 Item Value Threshold Converged? Maximum Force 0.006837 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.123489 0.001800 NO RMS Displacement 0.036352 0.001200 NO Predicted change in Energy=-5.796044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628525 1.175551 -0.548494 2 1 0 0.685819 1.328365 -1.611166 3 6 0 1.550989 0.346643 0.058509 4 1 0 1.620965 0.333898 1.128765 5 6 0 -0.547234 1.499962 0.110052 6 1 0 -1.263832 2.163098 -0.346196 7 1 0 2.443007 0.040425 -0.455617 8 1 0 -0.558324 1.497449 1.183534 9 6 0 -0.645226 -1.160882 0.548528 10 1 0 -0.754726 -1.298661 1.609144 11 6 0 -1.549561 -0.348861 -0.114439 12 1 0 -1.551154 -0.336121 -1.187211 13 6 0 0.549887 -1.499100 -0.050744 14 1 0 1.285645 -2.095539 0.449996 15 1 0 -2.481032 -0.078106 0.346847 16 1 0 0.605699 -1.547983 -1.121307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075131 0.000000 3 C 1.380753 2.121347 0.000000 4 H 2.122855 3.061158 1.072617 0.000000 5 C 1.386122 2.124254 2.394857 2.664315 0.000000 6 H 2.144106 2.469426 3.374391 3.720691 1.077694 7 H 2.142307 2.466129 1.074146 1.808907 3.375169 8 H 2.124181 3.063792 2.653155 2.471062 1.073542 9 C 2.878337 3.554196 2.708526 2.776088 2.698510 10 H 3.562374 4.398503 3.229212 2.922314 3.181606 11 C 2.693751 3.170205 3.182302 3.473320 2.114994 12 H 2.728390 2.820336 3.411931 3.984346 2.462101 13 C 2.721709 3.232330 2.102596 2.428648 3.197484 14 H 3.482646 4.041200 2.487554 2.544667 4.050017 15 H 3.470250 3.980065 4.064572 4.196132 2.507178 16 H 2.783213 2.918863 2.423871 3.104041 3.483600 6 7 8 9 10 6 H 0.000000 7 H 4.272981 0.000000 8 H 1.811327 3.717218 0.000000 9 C 3.497435 3.462460 2.734503 0.000000 10 H 4.008282 4.035081 2.835127 1.075118 0.000000 11 C 2.538758 4.025983 2.464983 1.384458 2.122409 12 H 2.652538 4.078030 3.157233 2.124553 3.062741 13 C 4.097386 2.473451 3.425037 1.379064 2.120712 14 H 5.026903 2.592675 4.104614 2.147454 2.478256 15 H 2.642893 4.990406 2.622827 2.140855 2.462373 16 H 4.227064 2.518310 3.992730 2.122030 3.060764 11 12 13 14 15 11 C 0.000000 12 H 1.072849 0.000000 13 C 2.394742 2.656775 0.000000 14 H 3.377553 3.717987 1.071363 0.000000 15 H 1.074119 1.812341 3.371020 4.274171 0.000000 16 H 2.663986 2.474867 1.073131 1.797536 3.720742 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 1.404419 -0.068916 -0.312802 2 1 0 1.746277 -0.064945 -1.332127 3 6 0 0.952124 -1.252378 0.236131 4 1 0 0.787394 -1.310966 1.294403 5 6 0 1.084347 1.138251 0.288559 6 1 0 1.450198 2.066005 -0.119916 7 1 0 1.143931 -2.194196 -0.243431 8 1 0 0.893955 1.157280 1.344912 9 6 0 -1.400842 0.086960 0.312524 10 1 0 -1.751001 0.136565 1.327810 11 6 0 -0.946363 1.246268 -0.292603 12 1 0 -0.752341 1.243092 -1.347757 13 6 0 -1.095024 -1.143060 -0.230931 14 1 0 -1.401011 -2.059020 0.232974 15 1 0 -1.177365 2.207963 0.126338 16 1 0 -0.932008 -1.224533 -1.288474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060012 3.8988881 2.4467042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8036110960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998537 0.000821 0.010477 0.053044 Ang= 6.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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(RHF) = -231.616713526 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0017 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 0.001516500 0.005029816 0.003878432 2 1 0.000469088 0.001131094 0.000144217 3 6 -0.001826485 -0.009519599 -0.001675145 4 1 0.001646760 0.001777783 0.000240368 5 6 -0.004273990 -0.005886142 -0.006045728 6 1 0.001322864 -0.002093629 0.000136678 7 1 0.001232812 0.003431724 -0.000407247 8 1 -0.000099478 0.001606301 -0.000240739 9 6 -0.005268662 -0.006362874 -0.002133016 10 1 -0.000186278 -0.000384142 0.000023270 11 6 0.004241255 0.010172752 0.005681682 12 1 -0.001863863 -0.001051012 -0.000033768 13 6 0.006542870 0.008412719 -0.002645178 14 1 -0.001237940 -0.002870258 0.003355591 15 1 -0.000679924 -0.001569529 0.000067843 16 1 -0.001535528 -0.001825003 -0.000347262 ------------------------------------------------------------------- Cartesian Forces: Max 0.010172752 RMS 0.003652183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386390 RMS 0.001053981 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02971 0.01474 0.02163 0.02235 0.02500 Eigenvalues --- 0.02958 0.03327 0.03517 0.04391 0.04863 Eigenvalues --- 0.05422 0.06421 0.06823 0.07372 0.07676 Eigenvalues --- 0.08064 0.08345 0.09674 0.10124 0.10350 Eigenvalues --- 0.10836 0.12185 0.12858 0.13790 0.14385 Eigenvalues --- 0.15247 0.15519 0.19906 0.33440 0.34445 Eigenvalues --- 0.34626 0.36526 0.36528 0.36731 0.36732 Eigenvalues --- 0.36732 0.36736 0.36951 0.42560 0.43433 Eigenvalues --- 0.47586 0.48133 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D40 D9 1 -0.44011 0.39731 -0.25966 -0.23306 -0.22592 D37 D2 D6 R7 R12 1 -0.20898 -0.20801 -0.17873 0.17355 0.16498 RFO step: Lambda0=4.792387576D-05 Lambda=-3.78611556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02991249 RMS(Int)= 0.00136433 Iteration 2 RMS(Cart)= 0.00116619 RMS(Int)= 0.00081661 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00081661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 0.00004 0.00000 0.00019 0.00019 2.03189 R2 2.60925 0.00224 0.00000 0.01232 0.01238 2.62162 R3 2.61939 -0.00011 0.00000 0.00229 0.00239 2.62178 R4 2.02695 0.00033 0.00000 0.00198 0.00198 2.02894 R5 2.02984 -0.00020 0.00000 0.00143 0.00181 2.03165 R6 3.97333 -0.00186 0.00000 -0.13072 -0.13166 3.84167 R7 4.70080 -0.00049 0.00000 -0.01929 -0.01913 4.68167 R8 2.03655 -0.00125 0.00000 -0.00417 -0.00407 2.03248 R9 2.02870 -0.00024 0.00000 -0.00072 -0.00072 2.02798 R10 3.99676 -0.00267 0.00000 -0.10509 -0.10514 3.89162 R11 4.79756 -0.00170 0.00000 -0.07353 -0.07330 4.72426 R12 4.89945 0.00235 0.00000 0.08929 0.08953 4.98898 R13 2.03168 0.00009 0.00000 0.00059 0.00059 2.03227 R14 2.61625 0.00002 0.00000 0.00166 0.00160 2.61784 R15 2.60605 0.00339 0.00000 0.01847 0.01836 2.62441 R16 2.02739 0.00002 0.00000 0.00055 0.00055 2.02794 R17 2.02979 0.00022 0.00000 0.00176 0.00176 2.03155 R18 2.02458 0.00166 0.00000 0.01052 0.01044 2.03502 R19 2.02792 0.00035 0.00000 0.00221 0.00221 2.03013 A1 2.07630 -0.00037 0.00000 -0.00596 -0.00568 2.07062 A2 2.07320 -0.00064 0.00000 -0.01064 -0.01043 2.06277 A3 2.09248 0.00084 0.00000 0.00510 0.00368 2.09615 A4 2.08216 0.00002 0.00000 -0.00762 -0.00885 2.07331 A5 2.11243 -0.00049 0.00000 -0.01795 -0.02018 2.09225 A6 1.75794 -0.00026 0.00000 0.03128 0.03087 1.78882 A7 2.19852 0.00015 0.00000 0.03192 0.03058 2.22909 A8 2.00426 -0.00039 0.00000 -0.01790 -0.01963 1.98463 A9 1.64334 0.00099 0.00000 0.01024 0.01029 1.65363 A10 1.40834 0.00019 0.00000 0.00475 0.00538 1.41372 A11 1.69136 0.00131 0.00000 0.05813 0.05831 1.74967 A12 2.10238 0.00006 0.00000 -0.00796 -0.00798 2.09440 A13 2.07520 -0.00075 0.00000 -0.00531 -0.00564 2.06956 A14 1.71831 0.00133 0.00000 0.04432 0.04308 1.76138 A15 2.00193 -0.00015 0.00000 -0.01147 -0.01229 1.98965 A16 1.67015 -0.00053 0.00000 -0.00898 -0.00856 1.66159 A17 2.07264 0.00025 0.00000 -0.00804 -0.00782 2.06481 A18 2.07776 -0.00016 0.00000 -0.00995 -0.00968 2.06808 A19 2.09651 -0.00039 0.00000 0.00508 0.00329 2.09980 A20 1.72371 0.00104 0.00000 0.03735 0.03684 1.76056 A21 1.66740 -0.00006 0.00000 0.01212 0.01221 1.67962 A22 1.71635 0.00095 0.00000 0.02159 0.02188 1.73824 A23 2.15380 0.00087 0.00000 0.04359 0.04258 2.19637 A24 1.46775 -0.00010 0.00000 -0.00990 -0.00947 1.45828 A25 1.45795 0.00105 0.00000 0.03181 0.03193 1.48988 A26 2.07918 -0.00058 0.00000 -0.00667 -0.00755 2.07163 A27 2.10441 0.00010 0.00000 -0.01139 -0.01235 2.09206 A28 2.00992 -0.00040 0.00000 -0.01401 -0.01485 1.99506 A29 1.74644 0.00051 0.00000 0.02649 0.02643 1.77287 A30 1.63791 0.00093 0.00000 0.03485 0.03461 1.67252 A31 2.12772 -0.00158 0.00000 -0.03865 -0.04063 2.08709 A32 2.08260 -0.00018 0.00000 -0.01282 -0.01492 2.06768 A33 1.98799 0.00112 0.00000 0.00179 -0.00163 1.98636 A34 1.24998 -0.00092 0.00000 -0.04970 -0.05052 1.19947 D1 2.93946 -0.00121 0.00000 -0.03927 -0.03845 2.90101 D2 0.24959 0.00106 0.00000 0.07518 0.07425 0.32384 D3 -1.58090 -0.00019 0.00000 -0.01040 -0.01025 -1.59115 D4 -1.59393 -0.00081 0.00000 -0.01653 -0.01672 -1.61065 D5 -0.51016 -0.00196 0.00000 -0.08298 -0.08252 -0.59268 D6 3.08316 0.00030 0.00000 0.03147 0.03018 3.11333 D7 1.25267 -0.00095 0.00000 -0.05411 -0.05432 1.19835 D8 1.23964 -0.00157 0.00000 -0.06023 -0.06079 1.17885 D9 -0.33065 -0.00089 0.00000 -0.00305 -0.00278 -0.33343 D10 -2.97394 0.00103 0.00000 0.05555 0.05510 -2.91883 D11 1.54059 0.00105 0.00000 0.04120 0.04114 1.58173 D12 3.11842 -0.00018 0.00000 0.03976 0.04028 -3.12448 D13 0.47514 0.00174 0.00000 0.09837 0.09816 0.57330 D14 -1.29353 0.00176 0.00000 0.08401 0.08420 -1.20932 D15 -0.94370 -0.00032 0.00000 -0.00504 -0.00392 -0.94762 D16 1.16282 -0.00019 0.00000 -0.00482 -0.00441 1.15840 D17 1.16594 -0.00009 0.00000 -0.00405 -0.00362 1.16232 D18 -3.01073 0.00004 0.00000 -0.00383 -0.00411 -3.01485 D19 -3.09862 -0.00014 0.00000 -0.01244 -0.01242 -3.11104 D20 -0.99211 0.00000 0.00000 -0.01223 -0.01291 -1.00502 D21 1.05024 -0.00151 0.00000 -0.05705 -0.05747 0.99276 D22 -1.05546 -0.00111 0.00000 -0.06064 -0.06104 -1.11650 D23 -3.08844 -0.00086 0.00000 -0.05274 -0.05272 -3.14117 D24 -1.05090 -0.00089 0.00000 -0.05848 -0.05854 -1.10944 D25 3.12659 -0.00048 0.00000 -0.06207 -0.06211 3.06448 D26 1.09361 -0.00024 0.00000 -0.05417 -0.05379 1.03982 D27 -0.84410 -0.00047 0.00000 0.03501 0.03552 -0.80857 D28 1.55038 0.00064 0.00000 0.02475 0.02457 1.57495 D29 1.52089 0.00102 0.00000 0.04721 0.04759 1.56848 D30 -2.96310 0.00104 0.00000 0.05959 0.05898 -2.90412 D31 -0.28500 -0.00122 0.00000 -0.02204 -0.02183 -0.30683 D32 -1.30249 0.00181 0.00000 0.07657 0.07677 -1.22572 D33 -1.33197 0.00219 0.00000 0.09903 0.09979 -1.23218 D34 0.46723 0.00221 0.00000 0.11141 0.11118 0.57840 D35 -3.13787 -0.00004 0.00000 0.02978 0.03037 -3.10749 D36 -1.59971 0.00070 0.00000 0.00652 0.00634 -1.59337 D37 0.24961 0.00069 0.00000 0.07877 0.07779 0.32740 D38 2.93391 -0.00065 0.00000 -0.04700 -0.04596 2.88795 D39 1.25231 -0.00041 0.00000 -0.04512 -0.04564 1.20667 D40 3.10164 -0.00042 0.00000 0.02713 0.02580 3.12744 D41 -0.49725 -0.00176 0.00000 -0.09865 -0.09795 -0.59520 D42 -2.24559 -0.00036 0.00000 -0.05532 -0.05326 -2.29885 D43 1.33062 0.00118 0.00000 0.06704 0.06767 1.39829 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.099524 0.001800 NO RMS Displacement 0.029470 0.001200 NO Predicted change in Energy=-2.238249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641555 1.183868 -0.542513 2 1 0 0.723237 1.358184 -1.600371 3 6 0 1.539992 0.314954 0.059492 4 1 0 1.612046 0.305999 1.130700 5 6 0 -0.562461 1.480854 0.079574 6 1 0 -1.264665 2.142350 -0.395945 7 1 0 2.460351 0.066986 -0.437805 8 1 0 -0.592772 1.509873 1.151914 9 6 0 -0.642450 -1.167922 0.541999 10 1 0 -0.743786 -1.324434 1.601143 11 6 0 -1.542517 -0.322744 -0.086189 12 1 0 -1.593769 -0.329458 -1.158083 13 6 0 0.572785 -1.469219 -0.058945 14 1 0 1.269276 -2.117156 0.445797 15 1 0 -2.467506 -0.069330 0.399513 16 1 0 0.610131 -1.542666 -1.130079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075232 0.000000 3 C 1.387303 2.123809 0.000000 4 H 2.124182 3.058730 1.073667 0.000000 5 C 1.387389 2.119029 2.404171 2.685821 0.000000 6 H 2.138655 2.453021 3.378299 3.738756 1.075540 7 H 2.136915 2.456892 1.075105 1.799154 3.376995 8 H 2.121538 3.054499 2.677667 2.512168 1.073161 9 C 2.890631 3.582745 2.682310 2.757130 2.690027 10 H 3.578548 4.426996 3.206232 2.903373 3.196513 11 C 2.692263 3.201860 3.151149 3.439100 2.059357 12 H 2.768710 2.900392 3.423188 3.989936 2.423349 13 C 2.697672 3.223792 2.032926 2.376282 3.164001 14 H 3.502505 4.069760 2.477433 2.541311 4.054017 15 H 3.481979 4.027180 4.040214 4.161521 2.476818 16 H 2.789302 2.940901 2.393840 3.087478 3.461200 6 7 8 9 10 6 H 0.000000 7 H 4.264344 0.000000 8 H 1.802036 3.732384 0.000000 9 C 3.496397 3.480285 2.746826 0.000000 10 H 4.034634 4.044731 2.873658 1.075430 0.000000 11 C 2.499968 4.037136 2.406949 1.385303 2.118595 12 H 2.607489 4.136648 3.117887 2.120921 3.053813 13 C 4.066107 2.462999 3.420482 1.388780 2.123726 14 H 5.027203 2.640054 4.137773 2.136585 2.452681 15 H 2.640286 5.000345 2.564102 2.134956 2.447532 16 H 4.199185 2.548241 3.996557 2.122555 3.056188 11 12 13 14 15 11 C 0.000000 12 H 1.073139 0.000000 13 C 2.406169 2.683490 0.000000 14 H 3.377736 3.737020 1.076887 0.000000 15 H 1.075049 1.804768 3.378349 4.261369 0.000000 16 H 2.685481 2.515916 1.074298 1.802192 3.739281 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 1.418588 -0.075018 -0.284669 2 1 0 1.802623 -0.084389 -1.288936 3 6 0 0.914740 -1.253843 0.245535 4 1 0 0.739869 -1.311922 1.303272 5 6 0 1.060368 1.145802 0.268617 6 1 0 1.439431 2.059513 -0.153554 7 1 0 1.173973 -2.196283 -0.202190 8 1 0 0.875872 1.196471 1.324586 9 6 0 -1.410560 0.082587 0.287020 10 1 0 -1.787303 0.117373 1.293700 11 6 0 -0.923653 1.252403 -0.272907 12 1 0 -0.753803 1.284955 -1.332020 13 6 0 -1.055333 -1.150000 -0.245195 14 1 0 -1.430146 -2.052423 0.207390 15 1 0 -1.177866 2.201249 0.163896 16 1 0 -0.907546 -1.226130 -1.306553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6061536 3.9796818 2.4599831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4263704705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000170 0.006229 -0.000212 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.618996241 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0017 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 -0.004646152 0.001231742 0.000041772 2 1 0.000950542 0.000681084 -0.000188831 3 6 0.000871978 -0.006873054 0.003154936 4 1 0.001223999 0.002139544 0.000310865 5 6 0.002348227 -0.000766483 -0.000389173 6 1 -0.000100065 -0.001128872 -0.001094821 7 1 0.000101986 0.000700487 -0.000970900 8 1 -0.000273727 0.000961862 0.000491351 9 6 -0.002643986 0.000341368 0.000001914 10 1 0.000028916 -0.000511264 0.000219927 11 6 0.000731438 0.000430849 0.000843059 12 1 -0.000628758 0.000614787 -0.000461199 13 6 0.002864777 0.002552476 -0.002638633 14 1 -0.000518129 0.001268243 0.000298107 15 1 -0.000168216 -0.000549635 0.000412193 16 1 -0.000142829 -0.001093132 -0.000030567 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873054 RMS 0.001678649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830153 RMS 0.000635334 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02987 0.01394 0.02195 0.02270 0.02524 Eigenvalues --- 0.03064 0.03388 0.03508 0.04358 0.04888 Eigenvalues --- 0.05621 0.06236 0.06800 0.07255 0.07595 Eigenvalues --- 0.07909 0.08275 0.09668 0.10212 0.10417 Eigenvalues --- 0.10961 0.12359 0.12966 0.13639 0.14339 Eigenvalues --- 0.15016 0.15457 0.19913 0.33285 0.34197 Eigenvalues --- 0.34416 0.36526 0.36528 0.36731 0.36732 Eigenvalues --- 0.36732 0.36737 0.36951 0.42704 0.43470 Eigenvalues --- 0.47588 0.48117 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D40 D9 1 0.42074 -0.41465 -0.26506 -0.22856 -0.22407 D37 D2 R7 D6 D42 1 -0.21500 -0.21497 0.18236 -0.17888 0.15647 RFO step: Lambda0=1.279134961D-04 Lambda=-5.17524578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321445 RMS(Int)= 0.00016258 Iteration 2 RMS(Cart)= 0.00015553 RMS(Int)= 0.00007810 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 0.00037 0.00000 0.00125 0.00125 2.03315 R2 2.62162 0.00283 0.00000 0.00067 0.00065 2.62227 R3 2.62178 -0.00162 0.00000 0.00294 0.00299 2.62477 R4 2.02894 0.00037 0.00000 0.00117 0.00117 2.03011 R5 2.03165 0.00041 0.00000 0.00154 0.00158 2.03323 R6 3.84167 -0.00101 0.00000 0.00303 0.00314 3.84482 R7 4.68167 -0.00146 0.00000 -0.01443 -0.01449 4.66718 R8 2.03248 0.00024 0.00000 0.00019 0.00018 2.03266 R9 2.02798 0.00052 0.00000 0.00186 0.00186 2.02984 R10 3.89162 0.00018 0.00000 -0.06157 -0.06175 3.82987 R11 4.72426 -0.00068 0.00000 -0.05071 -0.05062 4.67364 R12 4.98898 0.00021 0.00000 0.02618 0.02616 5.01514 R13 2.03227 0.00029 0.00000 0.00107 0.00107 2.03334 R14 2.61784 -0.00060 0.00000 0.00547 0.00549 2.62333 R15 2.62441 0.00212 0.00000 0.00001 -0.00003 2.62438 R16 2.02794 0.00049 0.00000 0.00186 0.00186 2.02980 R17 2.03155 0.00020 0.00000 0.00075 0.00075 2.03230 R18 2.03502 0.00010 0.00000 0.00038 0.00045 2.03547 R19 2.03013 0.00010 0.00000 0.00016 0.00016 2.03029 A1 2.07062 -0.00071 0.00000 -0.00651 -0.00651 2.06411 A2 2.06277 0.00031 0.00000 -0.00078 -0.00070 2.06207 A3 2.09615 0.00048 0.00000 0.00789 0.00780 2.10395 A4 2.07331 -0.00033 0.00000 0.00342 0.00336 2.07667 A5 2.09225 -0.00025 0.00000 -0.01435 -0.01431 2.07794 A6 1.78882 -0.00094 0.00000 -0.00724 -0.00726 1.78156 A7 2.22909 -0.00075 0.00000 -0.00507 -0.00518 2.22392 A8 1.98463 0.00000 0.00000 0.00122 0.00105 1.98568 A9 1.65363 0.00171 0.00000 0.01649 0.01650 1.67013 A10 1.41372 0.00120 0.00000 0.00467 0.00475 1.41847 A11 1.74967 0.00043 0.00000 0.01073 0.01064 1.76031 A12 2.09440 -0.00041 0.00000 -0.01001 -0.00998 2.08442 A13 2.06956 0.00009 0.00000 0.00148 0.00134 2.07090 A14 1.76138 0.00010 0.00000 0.01728 0.01719 1.77858 A15 1.98965 0.00032 0.00000 -0.00550 -0.00572 1.98393 A16 1.66159 0.00054 0.00000 0.00593 0.00581 1.66741 A17 2.06481 0.00044 0.00000 -0.00250 -0.00245 2.06236 A18 2.06808 -0.00030 0.00000 -0.00672 -0.00670 2.06138 A19 2.09980 -0.00016 0.00000 0.00503 0.00486 2.10467 A20 1.76056 -0.00008 0.00000 0.01134 0.01127 1.77183 A21 1.67962 -0.00020 0.00000 0.00859 0.00856 1.68818 A22 1.73824 0.00038 0.00000 0.00651 0.00656 1.74480 A23 2.19637 0.00010 0.00000 0.01626 0.01607 2.21244 A24 1.45828 -0.00061 0.00000 -0.00602 -0.00600 1.45228 A25 1.48988 0.00054 0.00000 0.01329 0.01340 1.50328 A26 2.07163 0.00034 0.00000 0.00150 0.00141 2.07303 A27 2.09206 -0.00025 0.00000 -0.00889 -0.00902 2.08304 A28 1.99506 -0.00015 0.00000 -0.00639 -0.00651 1.98855 A29 1.77287 0.00022 0.00000 0.00118 0.00110 1.77397 A30 1.67252 0.00076 0.00000 0.01220 0.01214 1.68466 A31 2.08709 -0.00066 0.00000 -0.01352 -0.01349 2.07360 A32 2.06768 -0.00008 0.00000 0.00780 0.00773 2.07541 A33 1.98636 0.00043 0.00000 0.00489 0.00494 1.99130 A34 1.19947 -0.00008 0.00000 -0.00127 -0.00130 1.19817 D1 2.90101 -0.00109 0.00000 -0.03244 -0.03237 2.86864 D2 0.32384 0.00002 0.00000 -0.01407 -0.01402 0.30982 D3 -1.59115 0.00026 0.00000 -0.01599 -0.01594 -1.60710 D4 -1.61065 -0.00018 0.00000 -0.02621 -0.02618 -1.63683 D5 -0.59268 -0.00079 0.00000 -0.03073 -0.03068 -0.62335 D6 3.11333 0.00033 0.00000 -0.01235 -0.01232 3.10101 D7 1.19835 0.00056 0.00000 -0.01428 -0.01425 1.18409 D8 1.17885 0.00012 0.00000 -0.02449 -0.02449 1.15436 D9 -0.33343 0.00061 0.00000 0.00236 0.00247 -0.33096 D10 -2.91883 0.00050 0.00000 0.03158 0.03157 -2.88726 D11 1.58173 -0.00023 0.00000 0.01375 0.01384 1.59558 D12 -3.12448 0.00051 0.00000 0.00180 0.00193 -3.12255 D13 0.57330 0.00040 0.00000 0.03102 0.03104 0.60433 D14 -1.20932 -0.00033 0.00000 0.01319 0.01331 -1.19602 D15 -0.94762 0.00004 0.00000 0.00065 0.00074 -0.94687 D16 1.15840 0.00024 0.00000 0.01276 0.01284 1.17124 D17 1.16232 0.00001 0.00000 0.00767 0.00766 1.16998 D18 -3.01485 0.00021 0.00000 0.01978 0.01975 -2.99509 D19 -3.11104 0.00049 0.00000 0.01476 0.01488 -3.09616 D20 -1.00502 0.00069 0.00000 0.02687 0.02698 -0.97805 D21 0.99276 -0.00002 0.00000 -0.02159 -0.02148 0.97129 D22 -1.11650 -0.00031 0.00000 -0.02838 -0.02835 -1.14486 D23 -3.14117 -0.00019 0.00000 -0.02517 -0.02509 3.11693 D24 -1.10944 -0.00029 0.00000 -0.02857 -0.02850 -1.13794 D25 3.06448 -0.00058 0.00000 -0.03536 -0.03538 3.02910 D26 1.03982 -0.00046 0.00000 -0.03215 -0.03212 1.00770 D27 -0.80857 -0.00086 0.00000 -0.02494 -0.02498 -0.83356 D28 1.57495 0.00024 0.00000 0.00159 0.00154 1.57649 D29 1.56848 0.00057 0.00000 0.01447 0.01456 1.58304 D30 -2.90412 0.00007 0.00000 0.01917 0.01912 -2.88500 D31 -0.30683 -0.00008 0.00000 -0.01043 -0.01035 -0.31718 D32 -1.22572 0.00037 0.00000 0.01661 0.01660 -1.20912 D33 -1.23218 0.00071 0.00000 0.02949 0.02962 -1.20256 D34 0.57840 0.00021 0.00000 0.03418 0.03418 0.61259 D35 -3.10749 0.00006 0.00000 0.00458 0.00471 -3.10279 D36 -1.59337 0.00057 0.00000 0.00433 0.00433 -1.58904 D37 0.32740 -0.00001 0.00000 -0.01364 -0.01360 0.31380 D38 2.88795 -0.00044 0.00000 -0.01350 -0.01347 2.87448 D39 1.20667 0.00058 0.00000 -0.00990 -0.00991 1.19676 D40 3.12744 -0.00001 0.00000 -0.02787 -0.02784 3.09960 D41 -0.59520 -0.00043 0.00000 -0.02773 -0.02771 -0.62291 D42 -2.29885 -0.00010 0.00000 0.00571 0.00577 -2.29308 D43 1.39829 0.00045 0.00000 0.00429 0.00439 1.40268 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.043415 0.001800 NO RMS Displacement 0.013181 0.001200 NO Predicted change in Energy=-2.013325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644040 1.179746 -0.534090 2 1 0 0.739837 1.365310 -1.589523 3 6 0 1.545441 0.311264 0.064895 4 1 0 1.631233 0.307098 1.135743 5 6 0 -0.572036 1.464627 0.073563 6 1 0 -1.264786 2.126642 -0.415135 7 1 0 2.463939 0.078174 -0.444690 8 1 0 -0.613378 1.512245 1.145857 9 6 0 -0.644178 -1.169930 0.534059 10 1 0 -0.739998 -1.331825 1.593483 11 6 0 -1.542050 -0.308121 -0.080947 12 1 0 -1.616743 -0.317675 -1.152428 13 6 0 0.571509 -1.470242 -0.066422 14 1 0 1.263179 -2.111265 0.454037 15 1 0 -2.461975 -0.061132 0.418373 16 1 0 0.615415 -1.554778 -1.136573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 C 1.387648 2.120638 0.000000 4 H 2.127065 3.056383 1.074288 0.000000 5 C 1.388970 2.120549 2.411229 2.706011 0.000000 6 H 2.134099 2.444857 3.379852 3.755382 1.075636 7 H 2.129199 2.437189 1.075941 1.800993 3.377571 8 H 2.124588 3.055337 2.696541 2.547697 1.074147 9 C 2.884687 3.585043 2.684861 2.778692 2.675472 10 H 3.570730 4.426734 3.203054 2.918617 3.187242 11 C 2.682922 3.206739 3.152381 3.453773 2.026681 12 H 2.781322 2.928645 3.446280 4.021868 2.402304 13 C 2.691916 3.223124 2.034589 2.393147 3.152895 14 H 3.491487 4.066521 2.469767 2.539422 4.037298 15 H 3.477684 4.039552 4.040174 4.171877 2.453304 16 H 2.800255 2.957627 2.406363 3.108358 3.462841 6 7 8 9 10 6 H 0.000000 7 H 4.254468 0.000000 8 H 1.799587 3.749171 0.000000 9 C 3.486188 3.489428 2.751237 0.000000 10 H 4.033726 4.050612 2.881863 1.075998 0.000000 11 C 2.473182 4.040975 2.383529 1.388207 2.120135 12 H 2.577239 4.160476 3.104426 2.125196 3.055685 13 C 4.053537 2.474262 3.430570 1.388762 2.120022 14 H 5.010581 2.653898 4.138828 2.128503 2.432813 15 H 2.629516 5.002891 2.534178 2.132416 2.441464 16 H 4.196246 2.561694 4.015725 2.127367 3.056150 11 12 13 14 15 11 C 0.000000 12 H 1.074124 0.000000 13 C 2.412026 2.701161 0.000000 14 H 3.377402 3.753884 1.077123 0.000000 15 H 1.075447 1.802123 3.379740 4.252186 0.000000 16 H 2.706132 2.552098 1.074382 1.805357 3.757547 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 1.417768 -0.005881 -0.277244 2 1 0 1.817007 -0.002000 -1.276316 3 6 0 0.977705 -1.211726 0.249869 4 1 0 0.817350 -1.289155 1.309296 5 6 0 0.984305 1.199474 0.259847 6 1 0 1.323018 2.123613 -0.174012 7 1 0 1.298905 -2.130647 -0.208457 8 1 0 0.809073 1.258514 1.317958 9 6 0 -1.412503 0.010759 0.280166 10 1 0 -1.792016 0.018147 1.286986 11 6 0 -0.973617 1.210326 -0.263467 12 1 0 -0.819826 1.271469 -1.324765 13 6 0 -0.993886 -1.201589 -0.252405 14 1 0 -1.320786 -2.114798 0.215974 15 1 0 -1.281577 2.137107 0.186892 16 1 0 -0.849778 -1.280431 -1.314155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930050 4.0095051 2.4633337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5446266882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.000383 0.000543 -0.025350 Ang= -2.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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(RHF) = -231.619236559 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0017 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 -0.000557396 -0.000464506 -0.001042477 2 1 0.000182773 0.000117787 0.000042472 3 6 0.000541662 -0.000555001 0.000809244 4 1 -0.000057124 0.000247962 -0.000136487 5 6 -0.000424121 -0.001004591 0.001897773 6 1 -0.000211720 -0.000650450 -0.000868506 7 1 -0.000191246 -0.000366964 -0.000152013 8 1 0.000292282 0.000980207 0.000101301 9 6 0.001030562 -0.000389290 0.000351152 10 1 -0.000149175 -0.000187892 -0.000074586 11 6 0.000289071 0.002080507 -0.001047056 12 1 -0.000225569 0.000128603 -0.000092949 13 6 -0.000385803 -0.000328126 0.000663070 14 1 -0.000184840 0.000671934 -0.000879540 15 1 -0.000313410 -0.000583506 0.000224107 16 1 0.000364055 0.000303326 0.000204495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080507 RMS 0.000644865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004105 RMS 0.000284688 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02947 0.01014 0.02202 0.02291 0.02532 Eigenvalues --- 0.03074 0.03391 0.03502 0.04380 0.04961 Eigenvalues --- 0.05630 0.06190 0.06823 0.07240 0.07605 Eigenvalues --- 0.07931 0.08250 0.09630 0.10243 0.10471 Eigenvalues --- 0.10999 0.12342 0.12999 0.13581 0.14330 Eigenvalues --- 0.14973 0.15475 0.19879 0.33288 0.34163 Eigenvalues --- 0.34306 0.36526 0.36528 0.36731 0.36732 Eigenvalues --- 0.36733 0.36736 0.36950 0.42702 0.43533 Eigenvalues --- 0.47582 0.48101 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D40 D2 1 0.42213 -0.41988 -0.25752 -0.22562 -0.21769 D37 D9 R7 D6 D42 1 -0.21520 -0.21386 0.18045 -0.17836 0.15213 RFO step: Lambda0=7.902620858D-08 Lambda=-1.35050999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00727721 RMS(Int)= 0.00007023 Iteration 2 RMS(Cart)= 0.00006194 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00001 0.00000 0.00014 0.00014 2.03329 R2 2.62227 0.00045 0.00000 0.00244 0.00245 2.62472 R3 2.62477 0.00051 0.00000 0.00110 0.00111 2.62589 R4 2.03011 -0.00014 0.00000 -0.00033 -0.00033 2.02978 R5 2.03323 0.00000 0.00000 0.00075 0.00075 2.03399 R6 3.84482 -0.00014 0.00000 -0.01412 -0.01410 3.83071 R7 4.66718 -0.00025 0.00000 -0.00843 -0.00843 4.65875 R8 2.03266 0.00043 0.00000 0.00144 0.00147 2.03413 R9 2.02984 0.00013 0.00000 0.00074 0.00074 2.03059 R10 3.82987 -0.00048 0.00000 -0.02112 -0.02111 3.80876 R11 4.67364 -0.00055 0.00000 -0.03543 -0.03547 4.63817 R12 5.01514 -0.00031 0.00000 -0.00200 -0.00201 5.01314 R13 2.03334 -0.00003 0.00000 0.00002 0.00002 2.03336 R14 2.62333 0.00090 0.00000 0.00271 0.00270 2.62603 R15 2.62438 -0.00047 0.00000 -0.00022 -0.00024 2.62415 R16 2.02980 0.00011 0.00000 0.00070 0.00070 2.03050 R17 2.03230 0.00024 0.00000 0.00106 0.00106 2.03336 R18 2.03547 -0.00058 0.00000 -0.00229 -0.00229 2.03317 R19 2.03029 -0.00021 0.00000 -0.00077 -0.00077 2.02951 A1 2.06411 -0.00022 0.00000 -0.00291 -0.00291 2.06121 A2 2.06207 0.00014 0.00000 0.00050 0.00050 2.06257 A3 2.10395 0.00012 0.00000 0.00273 0.00273 2.10668 A4 2.07667 -0.00007 0.00000 0.00026 0.00024 2.07692 A5 2.07794 0.00005 0.00000 -0.00382 -0.00382 2.07412 A6 1.78156 -0.00023 0.00000 -0.00166 -0.00164 1.77992 A7 2.22392 -0.00035 0.00000 -0.00163 -0.00162 2.22230 A8 1.98568 0.00008 0.00000 0.00062 0.00061 1.98630 A9 1.67013 0.00024 0.00000 0.00586 0.00586 1.67598 A10 1.41847 0.00036 0.00000 0.00494 0.00494 1.42341 A11 1.76031 -0.00008 0.00000 0.00156 0.00154 1.76185 A12 2.08442 -0.00049 0.00000 -0.00844 -0.00839 2.07603 A13 2.07090 -0.00002 0.00000 0.00488 0.00480 2.07570 A14 1.77858 -0.00041 0.00000 0.00200 0.00195 1.78052 A15 1.98393 0.00035 0.00000 -0.00068 -0.00069 1.98324 A16 1.66741 0.00100 0.00000 0.01705 0.01700 1.68440 A17 2.06236 0.00001 0.00000 -0.00087 -0.00085 2.06152 A18 2.06138 0.00008 0.00000 -0.00163 -0.00162 2.05977 A19 2.10467 -0.00005 0.00000 0.00191 0.00186 2.10653 A20 1.77183 0.00007 0.00000 0.00402 0.00403 1.77586 A21 1.68818 0.00009 0.00000 0.00508 0.00508 1.69326 A22 1.74480 0.00020 0.00000 0.00500 0.00497 1.74977 A23 2.21244 0.00024 0.00000 0.00880 0.00875 2.22119 A24 1.45228 -0.00030 0.00000 -0.00623 -0.00623 1.44605 A25 1.50328 0.00039 0.00000 0.00985 0.00989 1.51317 A26 2.07303 0.00013 0.00000 0.00173 0.00169 2.07473 A27 2.08304 -0.00030 0.00000 -0.00615 -0.00618 2.07686 A28 1.98855 -0.00002 0.00000 -0.00321 -0.00325 1.98530 A29 1.77397 0.00011 0.00000 0.00313 0.00312 1.77708 A30 1.68466 -0.00031 0.00000 -0.00215 -0.00214 1.68252 A31 2.07360 0.00012 0.00000 -0.00025 -0.00026 2.07334 A32 2.07541 0.00005 0.00000 0.00086 0.00085 2.07626 A33 1.99130 -0.00015 0.00000 -0.00318 -0.00318 1.98812 A34 1.19817 0.00002 0.00000 -0.00385 -0.00386 1.19431 D1 2.86864 0.00000 0.00000 -0.00913 -0.00913 2.85951 D2 0.30982 -0.00013 0.00000 -0.00390 -0.00389 0.30593 D3 -1.60710 0.00011 0.00000 -0.00306 -0.00306 -1.61015 D4 -1.63683 0.00021 0.00000 -0.00290 -0.00290 -1.63973 D5 -0.62335 0.00016 0.00000 -0.00801 -0.00801 -0.63136 D6 3.10101 0.00004 0.00000 -0.00278 -0.00277 3.09824 D7 1.18409 0.00028 0.00000 -0.00194 -0.00194 1.18216 D8 1.15436 0.00037 0.00000 -0.00178 -0.00178 1.15258 D9 -0.33096 0.00039 0.00000 0.01804 0.01801 -0.31295 D10 -2.88726 0.00055 0.00000 0.02602 0.02604 -2.86123 D11 1.59558 -0.00039 0.00000 0.00282 0.00283 1.59841 D12 -3.12255 0.00029 0.00000 0.01759 0.01756 -3.10499 D13 0.60433 0.00046 0.00000 0.02557 0.02558 0.62991 D14 -1.19602 -0.00048 0.00000 0.00237 0.00238 -1.19364 D15 -0.94687 0.00007 0.00000 0.00186 0.00187 -0.94500 D16 1.17124 0.00005 0.00000 0.00290 0.00291 1.17415 D17 1.16998 0.00001 0.00000 0.00354 0.00355 1.17352 D18 -2.99509 0.00000 0.00000 0.00458 0.00458 -2.99051 D19 -3.09616 0.00014 0.00000 0.00603 0.00604 -3.09012 D20 -0.97805 0.00012 0.00000 0.00707 0.00708 -0.97097 D21 0.97129 0.00017 0.00000 -0.00616 -0.00612 0.96517 D22 -1.14486 -0.00001 0.00000 -0.01061 -0.01058 -1.15543 D23 3.11693 -0.00005 0.00000 -0.00963 -0.00960 3.10733 D24 -1.13794 -0.00002 0.00000 -0.01694 -0.01695 -1.15489 D25 3.02910 -0.00020 0.00000 -0.02138 -0.02141 3.00769 D26 1.00770 -0.00024 0.00000 -0.02041 -0.02043 0.98727 D27 -0.83356 0.00005 0.00000 -0.00096 -0.00096 -0.83451 D28 1.57649 -0.00002 0.00000 0.00599 0.00594 1.58243 D29 1.58304 0.00031 0.00000 0.01604 0.01609 1.59913 D30 -2.88500 0.00017 0.00000 0.01514 0.01513 -2.86987 D31 -0.31718 -0.00019 0.00000 -0.00026 -0.00025 -0.31743 D32 -1.20912 -0.00017 0.00000 0.00820 0.00816 -1.20096 D33 -1.20256 0.00015 0.00000 0.01825 0.01831 -1.18426 D34 0.61259 0.00002 0.00000 0.01735 0.01735 0.62993 D35 -3.10279 -0.00034 0.00000 0.00195 0.00197 -3.10082 D36 -1.58904 -0.00024 0.00000 -0.00426 -0.00425 -1.59329 D37 0.31380 0.00004 0.00000 0.00185 0.00185 0.31565 D38 2.87448 0.00004 0.00000 -0.00394 -0.00393 2.87055 D39 1.19676 -0.00010 0.00000 -0.00632 -0.00632 1.19044 D40 3.09960 0.00019 0.00000 -0.00021 -0.00021 3.09939 D41 -0.62291 0.00018 0.00000 -0.00600 -0.00600 -0.62890 D42 -2.29308 -0.00028 0.00000 -0.00761 -0.00761 -2.30069 D43 1.40268 -0.00033 0.00000 -0.00333 -0.00334 1.39934 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.035479 0.001800 NO RMS Displacement 0.007265 0.001200 NO Predicted change in Energy=-6.811644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643623 1.176527 -0.530082 2 1 0 0.743155 1.364175 -1.584878 3 6 0 1.546385 0.306519 0.067641 4 1 0 1.636862 0.304416 1.137937 5 6 0 -0.574669 1.460674 0.074815 6 1 0 -1.267372 2.112179 -0.429534 7 1 0 2.463616 0.076317 -0.446364 8 1 0 -0.619195 1.531020 1.146126 9 6 0 -0.643458 -1.170122 0.531136 10 1 0 -0.741131 -1.339269 1.589265 11 6 0 -1.540570 -0.301633 -0.078786 12 1 0 -1.625802 -0.311680 -1.149847 13 6 0 0.573965 -1.467022 -0.067234 14 1 0 1.262051 -2.112263 0.450244 15 1 0 -2.459442 -0.061151 0.426815 16 1 0 0.621429 -1.548547 -1.137055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.388944 2.120055 0.000000 4 H 2.128236 3.055409 1.074116 0.000000 5 C 1.389559 2.121451 2.414745 2.712569 0.000000 6 H 2.130131 2.436503 3.380062 3.762918 1.076413 7 H 2.128344 2.432032 1.076340 1.801544 3.379238 8 H 2.128391 3.056504 2.711507 2.567960 1.074541 9 C 2.879153 3.580903 2.681550 2.782504 2.670964 10 H 3.569090 4.425709 3.202606 2.925790 3.187624 11 C 2.675691 3.202909 3.149695 3.455978 2.015511 12 H 2.783731 2.934229 3.453581 4.032184 2.397065 13 C 2.684666 3.216759 2.027126 2.391690 3.148164 14 H 3.487066 4.061600 2.465307 2.540422 4.034893 15 H 3.475128 4.041669 4.038668 4.173613 2.447903 16 H 2.791942 2.949460 2.397521 3.104862 3.457556 6 7 8 9 10 6 H 0.000000 7 H 4.250328 0.000000 8 H 1.800163 3.762434 0.000000 9 C 3.476443 3.487553 2.770373 0.000000 10 H 4.032986 4.051922 2.906854 1.076006 0.000000 11 C 2.454414 4.038745 2.389133 1.389636 2.120893 12 H 2.553902 4.167586 3.111318 2.127822 3.056357 13 C 4.041344 2.469091 3.447336 1.388638 2.118912 14 H 5.001790 2.652837 4.158948 2.127237 2.430561 15 H 2.622543 5.001784 2.537505 2.130375 2.436693 16 H 4.179602 2.551644 4.029367 2.127441 3.055027 11 12 13 14 15 11 C 0.000000 12 H 1.074494 0.000000 13 C 2.414440 2.710321 0.000000 14 H 3.378304 3.760596 1.075909 0.000000 15 H 1.076006 1.800995 3.379662 4.249367 0.000000 16 H 2.710898 2.565161 1.073972 1.802134 3.761622 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 1.414181 0.008874 -0.274968 2 1 0 1.816500 0.014767 -1.272875 3 6 0 0.987164 -1.203606 0.251068 4 1 0 0.832107 -1.285756 1.310753 5 6 0 0.966444 1.211037 0.259083 6 1 0 1.288678 2.133688 -0.192076 7 1 0 1.321019 -2.116474 -0.211231 8 1 0 0.809097 1.282085 1.319665 9 6 0 -1.411515 -0.005119 0.277092 10 1 0 -1.797656 -0.003674 1.281423 11 6 0 -0.980870 1.201706 -0.260688 12 1 0 -0.833617 1.273379 -1.322628 13 6 0 -0.976353 -1.212717 -0.252678 14 1 0 -1.297814 -2.128317 0.211994 15 1 0 -1.305131 2.121009 0.194864 16 1 0 -0.827488 -1.291757 -1.313342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861001 4.0306243 2.4677703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6704056251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000037 0.000228 -0.005392 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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(RHF) = -231.619303465 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0017 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 0.001494039 -0.000824713 -0.000568573 2 1 -0.000286980 -0.000252483 -0.000007519 3 6 0.000033254 0.001596060 0.000077913 4 1 -0.000192691 -0.000084406 0.000061487 5 6 -0.001519302 -0.000321159 0.000379158 6 1 0.000258553 -0.000094901 -0.000019348 7 1 -0.000296473 -0.000414520 0.000164733 8 1 0.000198133 -0.000141325 -0.000123259 9 6 0.001219963 -0.000597680 0.000582498 10 1 -0.000181828 -0.000004478 -0.000036716 11 6 0.000044274 0.001518905 -0.000217862 12 1 0.000268925 0.000265278 0.000071693 13 6 -0.001492206 -0.000768908 0.000011955 14 1 0.000432014 0.000239005 -0.000185456 15 1 -0.000140384 -0.000419443 -0.000004823 16 1 0.000160709 0.000304768 -0.000185880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596060 RMS 0.000597665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821616 RMS 0.000218865 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03405 0.01296 0.02204 0.02313 0.02581 Eigenvalues --- 0.03145 0.03396 0.03573 0.04366 0.04928 Eigenvalues --- 0.05632 0.06123 0.06809 0.07241 0.07609 Eigenvalues --- 0.07913 0.08284 0.09616 0.10255 0.10458 Eigenvalues --- 0.10999 0.12371 0.13030 0.13577 0.14326 Eigenvalues --- 0.14994 0.15486 0.19867 0.33295 0.34159 Eigenvalues --- 0.34287 0.36526 0.36529 0.36731 0.36732 Eigenvalues --- 0.36734 0.36741 0.36950 0.42691 0.43586 Eigenvalues --- 0.47588 0.48101 Eigenvectors required to have negative eigenvalues: R10 R6 D40 D2 D12 1 -0.47775 0.36939 -0.22626 -0.21669 -0.21075 D37 R11 D6 D9 R7 1 -0.20572 -0.18834 -0.18138 -0.17125 0.14946 RFO step: Lambda0=2.942388326D-05 Lambda=-2.70068735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279276 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00006 0.00000 -0.00015 -0.00015 2.03314 R2 2.62472 -0.00076 0.00000 0.00087 0.00087 2.62560 R3 2.62589 0.00082 0.00000 -0.00128 -0.00128 2.62461 R4 2.02978 0.00005 0.00000 0.00021 0.00021 2.03000 R5 2.03399 -0.00020 0.00000 -0.00043 -0.00042 2.03356 R6 3.83071 0.00036 0.00000 -0.00909 -0.00909 3.82162 R7 4.65875 0.00017 0.00000 -0.00518 -0.00518 4.65357 R8 2.03413 -0.00012 0.00000 -0.00054 -0.00054 2.03359 R9 2.03059 -0.00014 0.00000 -0.00041 -0.00041 2.03018 R10 3.80876 -0.00065 0.00000 0.01193 0.01193 3.82069 R11 4.63817 -0.00023 0.00000 0.00812 0.00812 4.64629 R12 5.01314 -0.00028 0.00000 -0.01260 -0.01260 5.00054 R13 2.03336 -0.00002 0.00000 -0.00006 -0.00006 2.03330 R14 2.62603 0.00060 0.00000 -0.00155 -0.00155 2.62448 R15 2.62415 -0.00064 0.00000 0.00131 0.00131 2.62546 R16 2.03050 -0.00010 0.00000 -0.00032 -0.00032 2.03018 R17 2.03336 0.00002 0.00000 -0.00005 -0.00005 2.03330 R18 2.03317 0.00009 0.00000 0.00054 0.00055 2.03372 R19 2.02951 0.00017 0.00000 0.00054 0.00054 2.03005 A1 2.06121 0.00014 0.00000 0.00114 0.00114 2.06235 A2 2.06257 -0.00015 0.00000 0.00005 0.00005 2.06262 A3 2.10668 0.00001 0.00000 -0.00172 -0.00172 2.10496 A4 2.07692 0.00013 0.00000 -0.00095 -0.00095 2.07597 A5 2.07412 -0.00005 0.00000 0.00124 0.00125 2.07537 A6 1.77992 -0.00008 0.00000 0.00082 0.00082 1.78074 A7 2.22230 -0.00005 0.00000 0.00150 0.00149 2.22379 A8 1.98630 0.00005 0.00000 -0.00057 -0.00057 1.98572 A9 1.67598 -0.00007 0.00000 0.00090 0.00090 1.67688 A10 1.42341 0.00003 0.00000 0.00283 0.00283 1.42625 A11 1.76185 -0.00009 0.00000 -0.00134 -0.00134 1.76051 A12 2.07603 -0.00017 0.00000 0.00114 0.00114 2.07717 A13 2.07570 -0.00009 0.00000 0.00043 0.00043 2.07613 A14 1.78052 -0.00014 0.00000 -0.00344 -0.00344 1.77708 A15 1.98324 0.00013 0.00000 0.00175 0.00174 1.98498 A16 1.68440 0.00013 0.00000 -0.00090 -0.00090 1.68351 A17 2.06152 -0.00006 0.00000 0.00056 0.00055 2.06207 A18 2.05977 0.00035 0.00000 0.00199 0.00198 2.06175 A19 2.10653 -0.00028 0.00000 -0.00188 -0.00188 2.10465 A20 1.77586 0.00021 0.00000 -0.00129 -0.00130 1.77457 A21 1.69326 -0.00020 0.00000 -0.00388 -0.00388 1.68938 A22 1.74977 0.00013 0.00000 0.00036 0.00037 1.75014 A23 2.22119 0.00018 0.00000 -0.00211 -0.00211 2.21908 A24 1.44605 -0.00022 0.00000 -0.00230 -0.00230 1.44375 A25 1.51317 0.00020 0.00000 0.00012 0.00012 1.51329 A26 2.07473 -0.00001 0.00000 0.00012 0.00012 2.07484 A27 2.07686 -0.00015 0.00000 0.00115 0.00114 2.07800 A28 1.98530 0.00008 0.00000 0.00141 0.00141 1.98671 A29 1.77708 0.00009 0.00000 0.00122 0.00122 1.77830 A30 1.68252 -0.00026 0.00000 0.00018 0.00018 1.68270 A31 2.07334 0.00010 0.00000 0.00114 0.00114 2.07448 A32 2.07626 0.00015 0.00000 -0.00178 -0.00178 2.07448 A33 1.98812 -0.00010 0.00000 -0.00114 -0.00114 1.98699 A34 1.19431 0.00015 0.00000 0.00041 0.00041 1.19472 D1 2.85951 0.00012 0.00000 0.00557 0.00557 2.86508 D2 0.30593 -0.00014 0.00000 0.00626 0.00626 0.31219 D3 -1.61015 0.00004 0.00000 0.00682 0.00682 -1.60333 D4 -1.63973 0.00024 0.00000 0.00992 0.00993 -1.62980 D5 -0.63136 0.00011 0.00000 0.00389 0.00389 -0.62747 D6 3.09824 -0.00016 0.00000 0.00459 0.00458 3.10283 D7 1.18216 0.00003 0.00000 0.00515 0.00515 1.18730 D8 1.15258 0.00023 0.00000 0.00825 0.00825 1.16083 D9 -0.31295 -0.00024 0.00000 0.00045 0.00045 -0.31249 D10 -2.86123 -0.00005 0.00000 -0.00615 -0.00615 -2.86737 D11 1.59841 -0.00009 0.00000 -0.00308 -0.00307 1.59534 D12 -3.10499 -0.00028 0.00000 0.00191 0.00191 -3.10308 D13 0.62991 -0.00010 0.00000 -0.00469 -0.00468 0.62523 D14 -1.19364 -0.00013 0.00000 -0.00162 -0.00161 -1.19525 D15 -0.94500 -0.00028 0.00000 -0.00360 -0.00359 -0.94859 D16 1.17415 -0.00018 0.00000 -0.00510 -0.00510 1.16905 D17 1.17352 -0.00018 0.00000 -0.00410 -0.00410 1.16942 D18 -2.99051 -0.00008 0.00000 -0.00561 -0.00561 -2.99612 D19 -3.09012 -0.00017 0.00000 -0.00474 -0.00474 -3.09486 D20 -0.97097 -0.00006 0.00000 -0.00625 -0.00625 -0.97722 D21 0.96517 -0.00002 0.00000 0.00144 0.00145 0.96662 D22 -1.15543 0.00001 0.00000 0.00290 0.00290 -1.15253 D23 3.10733 -0.00006 0.00000 0.00236 0.00236 3.10969 D24 -1.15489 0.00007 0.00000 0.00218 0.00218 -1.15270 D25 3.00769 0.00010 0.00000 0.00364 0.00364 3.01133 D26 0.98727 0.00003 0.00000 0.00310 0.00310 0.99037 D27 -0.83451 0.00011 0.00000 0.00589 0.00589 -0.82862 D28 1.58243 0.00003 0.00000 0.00280 0.00280 1.58523 D29 1.59913 0.00011 0.00000 0.00226 0.00225 1.60138 D30 -2.86987 -0.00009 0.00000 -0.00261 -0.00261 -2.87247 D31 -0.31743 -0.00020 0.00000 0.00274 0.00274 -0.31469 D32 -1.20096 -0.00006 0.00000 0.00033 0.00034 -1.20062 D33 -1.18426 0.00002 0.00000 -0.00021 -0.00021 -1.18447 D34 0.62993 -0.00018 0.00000 -0.00508 -0.00507 0.62486 D35 -3.10082 -0.00030 0.00000 0.00027 0.00028 -3.10054 D36 -1.59329 -0.00014 0.00000 0.00010 0.00010 -1.59320 D37 0.31565 -0.00020 0.00000 0.00337 0.00337 0.31903 D38 2.87055 0.00005 0.00000 -0.00024 -0.00024 2.87031 D39 1.19044 -0.00013 0.00000 0.00228 0.00228 1.19272 D40 3.09939 -0.00019 0.00000 0.00555 0.00555 3.10494 D41 -0.62890 0.00006 0.00000 0.00194 0.00194 -0.62696 D42 -2.30069 0.00003 0.00000 -0.00236 -0.00235 -2.30304 D43 1.39934 -0.00029 0.00000 0.00134 0.00134 1.40068 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.009135 0.001800 NO RMS Displacement 0.002793 0.001200 NO Predicted change in Energy= 1.218298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643254 1.176116 -0.531607 2 1 0 0.740339 1.359435 -1.587311 3 6 0 1.544502 0.305379 0.068408 4 1 0 1.632693 0.304841 1.139010 5 6 0 -0.572517 1.464071 0.075009 6 1 0 -1.266475 2.113836 -0.429254 7 1 0 2.462709 0.073503 -0.442624 8 1 0 -0.615799 1.533137 1.146238 9 6 0 -0.643035 -1.170071 0.532540 10 1 0 -0.741710 -1.340451 1.590346 11 6 0 -1.540839 -0.304163 -0.078163 12 1 0 -1.622417 -0.312023 -1.149360 13 6 0 0.575036 -1.464205 -0.067487 14 1 0 1.264164 -2.111829 0.446214 15 1 0 -2.460425 -0.063723 0.426096 16 1 0 0.619967 -1.543713 -1.137853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.389406 2.121113 0.000000 4 H 2.128161 3.056353 1.074228 0.000000 5 C 1.388884 2.120812 2.413375 2.709034 0.000000 6 H 2.129991 2.436703 3.379316 3.759932 1.076129 7 H 2.129340 2.435260 1.076115 1.801113 3.378494 8 H 2.127872 3.056398 2.708506 2.562124 1.074326 9 C 2.879503 3.578532 2.679121 2.778868 2.674511 10 H 3.571262 4.425309 3.201846 2.923778 3.192212 11 C 2.677144 3.201384 3.148389 3.453071 2.021821 12 H 2.780187 2.927147 3.448698 4.026525 2.399142 13 C 2.681670 3.210940 2.022315 2.388262 3.148330 14 H 3.486007 4.057005 2.462564 2.540880 4.037109 15 H 3.476668 4.040307 4.037774 4.171056 2.453898 16 H 2.786673 2.940200 2.393528 3.102720 3.455404 6 7 8 9 10 6 H 0.000000 7 H 4.250877 0.000000 8 H 1.800768 3.759285 0.000000 9 C 3.478184 3.484690 2.772129 0.000000 10 H 4.035623 4.049757 2.910428 1.075974 0.000000 11 C 2.458710 4.037803 2.393852 1.388815 2.120477 12 H 2.555394 4.163695 3.112502 2.127022 3.056026 13 C 4.040348 2.463449 3.446052 1.389332 2.120741 14 H 5.002681 2.646170 4.160537 2.128795 2.434665 15 H 2.626576 5.001076 2.543858 2.130316 2.437108 16 H 4.175936 2.548417 4.026313 2.127203 3.055904 11 12 13 14 15 11 C 0.000000 12 H 1.074327 0.000000 13 C 2.413034 2.706800 0.000000 14 H 3.377968 3.757327 1.076199 0.000000 15 H 1.075978 1.801658 3.379201 4.250613 0.000000 16 H 2.707122 2.558413 1.074255 1.801947 3.758341 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 1.413792 -0.001464 -0.276379 2 1 0 1.811681 0.001402 -1.275988 3 6 0 0.975954 -1.209711 0.251717 4 1 0 0.820242 -1.287812 1.311727 5 6 0 0.978946 1.203648 0.259916 6 1 0 1.305978 2.124106 -0.191593 7 1 0 1.301661 -2.126738 -0.207631 8 1 0 0.821348 1.274298 1.320268 9 6 0 -1.411839 0.004968 0.277973 10 1 0 -1.799694 0.009689 1.281600 11 6 0 -0.974584 1.207884 -0.261107 12 1 0 -0.822901 1.276159 -1.322479 13 6 0 -0.982454 -1.205123 -0.252641 14 1 0 -1.311646 -2.120318 0.208068 15 1 0 -1.292304 2.130223 0.192846 16 1 0 -0.833252 -1.282218 -1.313688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889505 4.0294719 2.4690282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6939360755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000061 0.000001 0.003655 Ang= 0.42 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619306207 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 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 0.000310877 -0.000188742 -0.000235131 2 1 -0.000106705 -0.000140744 -0.000005837 3 6 0.000003656 -0.000030923 0.000484593 4 1 -0.000002002 0.000257745 0.000011146 5 6 -0.000356983 0.000164447 -0.000117736 6 1 0.000088804 -0.000066738 -0.000068763 7 1 -0.000140595 -0.000269675 0.000025821 8 1 0.000059659 -0.000226608 -0.000059252 9 6 0.000182712 -0.000111954 0.000344319 10 1 -0.000048679 -0.000043108 -0.000055184 11 6 -0.000099443 0.000341621 0.000189003 12 1 0.000192633 0.000354922 0.000047548 13 6 -0.000274769 -0.000156379 -0.000363346 14 1 0.000220628 0.000357955 -0.000165574 15 1 -0.000071978 -0.000271743 -0.000010845 16 1 0.000042184 0.000029925 -0.000020762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484593 RMS 0.000197694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248692 RMS 0.000090582 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02635 0.01063 0.02168 0.02204 0.02420 Eigenvalues --- 0.03161 0.03343 0.03419 0.04341 0.04640 Eigenvalues --- 0.05610 0.06018 0.06827 0.07244 0.07598 Eigenvalues --- 0.07946 0.08232 0.09555 0.10231 0.10299 Eigenvalues --- 0.10812 0.12354 0.13019 0.13576 0.14255 Eigenvalues --- 0.14973 0.15477 0.19819 0.33299 0.34168 Eigenvalues --- 0.34299 0.36525 0.36528 0.36731 0.36731 Eigenvalues --- 0.36732 0.36740 0.36950 0.42693 0.43452 Eigenvalues --- 0.47588 0.48086 Eigenvectors required to have negative eigenvalues: R10 R6 R12 D2 R7 1 -0.44138 0.37222 0.20890 -0.20470 0.19452 D40 D12 R11 D4 D37 1 -0.19405 -0.18479 -0.18316 -0.17578 -0.17480 RFO step: Lambda0=1.608097041D-08 Lambda=-1.79733228D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264429 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00003 0.00000 -0.00012 -0.00012 2.03302 R2 2.62560 -0.00005 0.00000 -0.00051 -0.00051 2.62509 R3 2.62461 0.00017 0.00000 0.00070 0.00071 2.62532 R4 2.03000 0.00001 0.00000 0.00006 0.00006 2.03005 R5 2.03356 -0.00001 0.00000 -0.00021 -0.00021 2.03335 R6 3.82162 0.00004 0.00000 -0.00224 -0.00224 3.81938 R7 4.65357 -0.00009 0.00000 -0.00730 -0.00730 4.64628 R8 2.03359 -0.00004 0.00000 -0.00040 -0.00040 2.03319 R9 2.03018 -0.00008 0.00000 -0.00029 -0.00029 2.02990 R10 3.82069 -0.00018 0.00000 -0.00786 -0.00786 3.81283 R11 4.64629 -0.00009 0.00000 -0.00361 -0.00361 4.64268 R12 5.00054 -0.00023 0.00000 -0.01445 -0.01445 4.98608 R13 2.03330 -0.00004 0.00000 -0.00017 -0.00017 2.03313 R14 2.62448 0.00013 0.00000 0.00081 0.00081 2.62529 R15 2.62546 0.00002 0.00000 -0.00023 -0.00023 2.62523 R16 2.03018 -0.00006 0.00000 -0.00022 -0.00022 2.02996 R17 2.03330 0.00000 0.00000 0.00003 0.00003 2.03334 R18 2.03372 0.00003 0.00000 0.00012 0.00012 2.03384 R19 2.03005 0.00002 0.00000 0.00008 0.00008 2.03013 A1 2.06235 0.00003 0.00000 0.00048 0.00048 2.06283 A2 2.06262 -0.00005 0.00000 -0.00016 -0.00016 2.06246 A3 2.10496 0.00002 0.00000 -0.00052 -0.00052 2.10444 A4 2.07597 -0.00001 0.00000 0.00020 0.00020 2.07617 A5 2.07537 -0.00003 0.00000 -0.00042 -0.00043 2.07494 A6 1.78074 -0.00008 0.00000 -0.00163 -0.00163 1.77911 A7 2.22379 -0.00006 0.00000 -0.00046 -0.00046 2.22332 A8 1.98572 0.00004 0.00000 0.00103 0.00103 1.98676 A9 1.67688 0.00016 0.00000 0.00342 0.00342 1.68030 A10 1.42625 0.00018 0.00000 0.00375 0.00376 1.43000 A11 1.76051 -0.00005 0.00000 -0.00303 -0.00303 1.75748 A12 2.07717 0.00001 0.00000 -0.00114 -0.00114 2.07603 A13 2.07613 -0.00006 0.00000 -0.00109 -0.00109 2.07504 A14 1.77708 -0.00002 0.00000 0.00145 0.00145 1.77853 A15 1.98498 0.00007 0.00000 0.00006 0.00006 1.98504 A16 1.68351 -0.00006 0.00000 0.00017 0.00017 1.68368 A17 2.06207 0.00002 0.00000 0.00020 0.00020 2.06227 A18 2.06175 0.00010 0.00000 0.00089 0.00089 2.06264 A19 2.10465 -0.00011 0.00000 -0.00083 -0.00083 2.10382 A20 1.77457 0.00009 0.00000 0.00281 0.00281 1.77737 A21 1.68938 -0.00025 0.00000 -0.00323 -0.00323 1.68615 A22 1.75014 0.00014 0.00000 0.00328 0.00328 1.75342 A23 2.21908 0.00009 0.00000 0.00282 0.00281 2.22189 A24 1.44375 -0.00024 0.00000 -0.00417 -0.00416 1.43958 A25 1.51329 0.00014 0.00000 0.00394 0.00394 1.51723 A26 2.07484 0.00005 0.00000 -0.00062 -0.00062 2.07423 A27 2.07800 -0.00008 0.00000 -0.00067 -0.00068 2.07732 A28 1.98671 0.00004 0.00000 -0.00039 -0.00038 1.98632 A29 1.77830 0.00004 0.00000 0.00007 0.00006 1.77836 A30 1.68270 -0.00004 0.00000 -0.00043 -0.00043 1.68227 A31 2.07448 0.00000 0.00000 0.00067 0.00067 2.07515 A32 2.07448 0.00008 0.00000 0.00109 0.00108 2.07557 A33 1.98699 -0.00003 0.00000 0.00025 0.00025 1.98724 A34 1.19472 0.00007 0.00000 0.00299 0.00299 1.19771 D1 2.86508 -0.00006 0.00000 -0.00050 -0.00050 2.86458 D2 0.31219 -0.00006 0.00000 -0.00231 -0.00230 0.30988 D3 -1.60333 0.00007 0.00000 0.00265 0.00265 -1.60069 D4 -1.62980 0.00014 0.00000 0.00482 0.00482 -1.62498 D5 -0.62747 -0.00006 0.00000 -0.00114 -0.00114 -0.62861 D6 3.10283 -0.00006 0.00000 -0.00295 -0.00295 3.09988 D7 1.18730 0.00007 0.00000 0.00201 0.00200 1.18931 D8 1.16083 0.00014 0.00000 0.00418 0.00418 1.16501 D9 -0.31249 -0.00008 0.00000 -0.00262 -0.00262 -0.31511 D10 -2.86737 -0.00012 0.00000 0.00134 0.00134 -2.86603 D11 1.59534 -0.00002 0.00000 0.00061 0.00061 1.59595 D12 -3.10308 -0.00009 0.00000 -0.00210 -0.00210 -3.10518 D13 0.62523 -0.00014 0.00000 0.00186 0.00186 0.62709 D14 -1.19525 -0.00003 0.00000 0.00113 0.00113 -1.19411 D15 -0.94859 -0.00015 0.00000 -0.00458 -0.00458 -0.95317 D16 1.16905 -0.00007 0.00000 -0.00356 -0.00356 1.16550 D17 1.16942 -0.00013 0.00000 -0.00372 -0.00371 1.16571 D18 -2.99612 -0.00005 0.00000 -0.00269 -0.00269 -2.99881 D19 -3.09486 -0.00006 0.00000 -0.00238 -0.00238 -3.09724 D20 -0.97722 0.00002 0.00000 -0.00135 -0.00136 -0.97857 D21 0.96662 -0.00005 0.00000 -0.00414 -0.00414 0.96248 D22 -1.15253 -0.00005 0.00000 -0.00321 -0.00321 -1.15574 D23 3.10969 -0.00005 0.00000 -0.00269 -0.00269 3.10700 D24 -1.15270 0.00004 0.00000 -0.00342 -0.00342 -1.15612 D25 3.01133 0.00004 0.00000 -0.00250 -0.00250 3.00883 D26 0.99037 0.00003 0.00000 -0.00198 -0.00197 0.98840 D27 -0.82862 0.00000 0.00000 -0.00007 -0.00007 -0.82869 D28 1.58523 0.00009 0.00000 0.00506 0.00506 1.59030 D29 1.60138 0.00011 0.00000 0.00727 0.00727 1.60866 D30 -2.87247 -0.00013 0.00000 0.00273 0.00273 -2.86975 D31 -0.31469 -0.00011 0.00000 -0.00049 -0.00049 -0.31518 D32 -1.20062 0.00006 0.00000 0.00405 0.00405 -1.19657 D33 -1.18447 0.00007 0.00000 0.00625 0.00626 -1.17821 D34 0.62486 -0.00016 0.00000 0.00171 0.00171 0.62657 D35 -3.10054 -0.00014 0.00000 -0.00150 -0.00150 -3.10205 D36 -1.59320 -0.00003 0.00000 -0.00161 -0.00161 -1.59481 D37 0.31903 -0.00010 0.00000 -0.00525 -0.00525 0.31378 D38 2.87031 -0.00003 0.00000 -0.00153 -0.00153 2.86878 D39 1.19272 -0.00001 0.00000 -0.00074 -0.00074 1.19198 D40 3.10494 -0.00009 0.00000 -0.00437 -0.00437 3.10057 D41 -0.62696 -0.00002 0.00000 -0.00065 -0.00065 -0.62761 D42 -2.30304 0.00001 0.00000 0.00136 0.00136 -2.30168 D43 1.40068 -0.00009 0.00000 -0.00245 -0.00245 1.39824 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.008799 0.001800 NO RMS Displacement 0.002643 0.001200 NO Predicted change in Energy=-8.991902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643443 1.174447 -0.532033 2 1 0 0.741361 1.356043 -1.587891 3 6 0 1.543806 0.305037 0.070607 4 1 0 1.631216 0.306733 1.141302 5 6 0 -0.573525 1.462617 0.072933 6 1 0 -1.265486 2.112919 -0.432931 7 1 0 2.461428 0.070795 -0.440163 8 1 0 -0.616607 1.534503 1.143834 9 6 0 -0.642653 -1.170752 0.532741 10 1 0 -0.741770 -1.345107 1.589769 11 6 0 -1.540224 -0.302159 -0.075467 12 1 0 -1.622577 -0.308341 -1.146497 13 6 0 0.574803 -1.463149 -0.069096 14 1 0 1.266341 -2.109371 0.443262 15 1 0 -2.460066 -0.064169 0.429526 16 1 0 0.619958 -1.539909 -1.139695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389138 2.121120 0.000000 4 H 2.128068 3.056369 1.074258 0.000000 5 C 1.389258 2.120996 2.413108 2.708942 0.000000 6 H 2.129450 2.436028 3.378477 3.759176 1.075918 7 H 2.128746 2.434702 1.076005 1.801652 3.378073 8 H 2.127414 3.055855 2.707542 2.561276 1.074175 9 C 2.878844 3.577327 2.678082 2.779171 2.674105 10 H 3.573375 4.426444 3.202293 2.925878 3.195686 11 C 2.675298 3.200421 3.146628 3.450987 2.017663 12 H 2.776881 2.924586 3.447253 4.024861 2.392449 13 C 2.678794 3.206606 2.021129 2.390305 3.146258 14 H 3.481761 4.050960 2.458703 2.541250 4.035016 15 H 3.477144 4.041796 4.036846 4.169267 2.453013 16 H 2.781642 2.932943 2.392102 3.104139 3.451091 6 7 8 9 10 6 H 0.000000 7 H 4.249731 0.000000 8 H 1.800499 3.758428 0.000000 9 C 3.478928 3.481853 2.773539 0.000000 10 H 4.040239 4.047947 2.916621 1.075886 0.000000 11 C 2.456799 4.035507 2.390207 1.389246 2.120914 12 H 2.549350 4.161941 3.107034 2.126933 3.055790 13 C 4.038230 2.459681 3.446240 1.389210 2.121115 14 H 5.000559 2.638522 4.161023 2.129148 2.435382 15 H 2.628795 4.999568 2.542504 2.130298 2.437110 16 H 4.171038 2.544549 4.024376 2.127794 3.056505 11 12 13 14 15 11 C 0.000000 12 H 1.074210 0.000000 13 C 2.412732 2.706077 0.000000 14 H 3.378151 3.757245 1.076262 0.000000 15 H 1.075996 1.801349 3.378787 4.250783 0.000000 16 H 2.707580 2.558469 1.074297 1.802180 3.758565 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 1.412878 0.000916 -0.276123 2 1 0 1.810408 0.003160 -1.275807 3 6 0 0.977780 -1.206954 0.254391 4 1 0 0.823039 -1.283657 1.314675 5 6 0 0.974707 1.206149 0.258157 6 1 0 1.301571 2.125886 -0.194441 7 1 0 1.303633 -2.123832 -0.204892 8 1 0 0.818771 1.277613 1.318547 9 6 0 -1.412328 0.000934 0.277009 10 1 0 -1.804399 0.003218 1.278910 11 6 0 -0.975589 1.205966 -0.258864 12 1 0 -0.822262 1.276078 -1.319761 13 6 0 -0.978146 -1.206762 -0.254838 14 1 0 -1.302892 -2.124173 0.204766 15 1 0 -1.298194 2.126597 0.195154 16 1 0 -0.825488 -1.282386 -1.315541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903129 4.0350891 2.4712731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7654214368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000293 -0.001168 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619318091 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 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 0.000513381 -0.000136082 -0.000106394 2 1 -0.000070913 -0.000178463 -0.000056564 3 6 0.000051117 0.000482782 0.000049209 4 1 -0.000066831 0.000051320 -0.000043823 5 6 -0.000335546 0.000039256 0.000213470 6 1 -0.000125677 -0.000027900 -0.000103793 7 1 0.000041489 -0.000164022 0.000112463 8 1 0.000063859 -0.000059022 0.000093602 9 6 0.000412054 -0.000271082 0.000163545 10 1 0.000056533 0.000026000 -0.000000405 11 6 -0.000128919 0.000548610 -0.000166921 12 1 0.000001473 0.000090988 -0.000056837 13 6 -0.000373566 -0.000429894 0.000079135 14 1 0.000023148 0.000160238 -0.000231407 15 1 -0.000058430 -0.000176121 -0.000009917 16 1 -0.000003172 0.000043393 0.000064638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548610 RMS 0.000199327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418407 RMS 0.000088086 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02294 0.00972 0.01941 0.02206 0.02377 Eigenvalues --- 0.03170 0.03251 0.03420 0.04325 0.04498 Eigenvalues --- 0.05589 0.06041 0.06777 0.07243 0.07591 Eigenvalues --- 0.07918 0.08195 0.09556 0.10194 0.10280 Eigenvalues --- 0.10764 0.12342 0.13049 0.13566 0.14230 Eigenvalues --- 0.14981 0.15472 0.19796 0.33321 0.34171 Eigenvalues --- 0.34310 0.36525 0.36528 0.36731 0.36732 Eigenvalues --- 0.36733 0.36749 0.36950 0.42695 0.43269 Eigenvalues --- 0.47589 0.48076 Eigenvectors required to have negative eigenvalues: R10 R6 D2 D40 R11 1 0.47774 -0.33637 0.21287 0.21012 0.20654 D37 D10 D12 D6 D4 1 0.19799 -0.18521 0.18242 0.17708 0.14945 RFO step: Lambda0=1.677897119D-06 Lambda=-9.28695265D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228398 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00004 0.00004 2.03306 R2 2.62509 -0.00014 0.00000 0.00020 0.00020 2.62529 R3 2.62532 0.00042 0.00000 0.00060 0.00060 2.62592 R4 2.03005 -0.00005 0.00000 -0.00018 -0.00018 2.02988 R5 2.03335 0.00002 0.00000 0.00000 0.00000 2.03336 R6 3.81938 0.00024 0.00000 -0.00091 -0.00092 3.81846 R7 4.64628 0.00005 0.00000 -0.00485 -0.00485 4.64142 R8 2.03319 0.00017 0.00000 0.00045 0.00045 2.03364 R9 2.02990 0.00009 0.00000 0.00027 0.00027 2.03016 R10 3.81283 -0.00007 0.00000 0.00220 0.00220 3.81503 R11 4.64268 -0.00011 0.00000 -0.00162 -0.00162 4.64106 R12 4.98608 -0.00008 0.00000 -0.01375 -0.01375 4.97233 R13 2.03313 -0.00001 0.00000 -0.00013 -0.00013 2.03300 R14 2.62529 0.00038 0.00000 0.00058 0.00058 2.62587 R15 2.62523 -0.00022 0.00000 0.00002 0.00002 2.62525 R16 2.02996 0.00006 0.00000 0.00014 0.00014 2.03010 R17 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R18 2.03384 -0.00015 0.00000 -0.00060 -0.00060 2.03324 R19 2.03013 -0.00007 0.00000 -0.00026 -0.00026 2.02987 A1 2.06283 -0.00002 0.00000 -0.00022 -0.00022 2.06261 A2 2.06246 0.00002 0.00000 0.00050 0.00050 2.06296 A3 2.10444 -0.00001 0.00000 -0.00081 -0.00081 2.10363 A4 2.07617 -0.00001 0.00000 -0.00090 -0.00090 2.07527 A5 2.07494 0.00006 0.00000 0.00181 0.00181 2.07675 A6 1.77911 -0.00003 0.00000 -0.00130 -0.00130 1.77781 A7 2.22332 -0.00007 0.00000 -0.00063 -0.00063 2.22269 A8 1.98676 -0.00001 0.00000 0.00001 0.00001 1.98677 A9 1.68030 0.00001 0.00000 0.00262 0.00262 1.68292 A10 1.43000 0.00008 0.00000 0.00400 0.00400 1.43401 A11 1.75748 -0.00004 0.00000 -0.00296 -0.00296 1.75453 A12 2.07603 0.00003 0.00000 0.00088 0.00088 2.07691 A13 2.07504 -0.00007 0.00000 -0.00049 -0.00049 2.07455 A14 1.77853 -0.00003 0.00000 -0.00065 -0.00065 1.77788 A15 1.98504 0.00006 0.00000 0.00106 0.00105 1.98609 A16 1.68368 0.00008 0.00000 0.00046 0.00046 1.68414 A17 2.06227 0.00001 0.00000 0.00069 0.00069 2.06296 A18 2.06264 -0.00002 0.00000 0.00003 0.00003 2.06267 A19 2.10382 0.00001 0.00000 -0.00032 -0.00032 2.10350 A20 1.77737 -0.00002 0.00000 0.00018 0.00018 1.77755 A21 1.68615 -0.00001 0.00000 -0.00246 -0.00246 1.68369 A22 1.75342 0.00008 0.00000 0.00226 0.00227 1.75568 A23 2.22189 0.00004 0.00000 0.00063 0.00063 2.22252 A24 1.43958 -0.00006 0.00000 -0.00316 -0.00316 1.43642 A25 1.51723 0.00007 0.00000 0.00232 0.00232 1.51955 A26 2.07423 0.00002 0.00000 0.00056 0.00056 2.07479 A27 2.07732 -0.00004 0.00000 -0.00036 -0.00036 2.07696 A28 1.98632 -0.00001 0.00000 -0.00021 -0.00021 1.98611 A29 1.77836 0.00002 0.00000 -0.00015 -0.00015 1.77822 A30 1.68227 -0.00004 0.00000 0.00037 0.00037 1.68264 A31 2.07515 0.00007 0.00000 0.00180 0.00180 2.07694 A32 2.07557 0.00003 0.00000 -0.00026 -0.00026 2.07531 A33 1.98724 -0.00006 0.00000 -0.00047 -0.00047 1.98677 A34 1.19771 0.00012 0.00000 0.00340 0.00340 1.20111 D1 2.86458 0.00004 0.00000 0.00323 0.00323 2.86782 D2 0.30988 -0.00002 0.00000 0.00155 0.00154 0.31143 D3 -1.60069 0.00003 0.00000 0.00524 0.00524 -1.59545 D4 -1.62498 0.00010 0.00000 0.00780 0.00780 -1.61718 D5 -0.62861 0.00002 0.00000 0.00167 0.00167 -0.62694 D6 3.09988 -0.00004 0.00000 -0.00002 -0.00002 3.09986 D7 1.18931 0.00001 0.00000 0.00368 0.00368 1.19298 D8 1.16501 0.00007 0.00000 0.00624 0.00624 1.17125 D9 -0.31511 -0.00001 0.00000 0.00003 0.00003 -0.31508 D10 -2.86603 -0.00008 0.00000 -0.00293 -0.00294 -2.86897 D11 1.59595 -0.00012 0.00000 -0.00290 -0.00290 1.59305 D12 -3.10518 0.00003 0.00000 0.00174 0.00174 -3.10344 D13 0.62709 -0.00004 0.00000 -0.00123 -0.00123 0.62585 D14 -1.19411 -0.00009 0.00000 -0.00119 -0.00119 -1.19531 D15 -0.95317 -0.00005 0.00000 -0.00369 -0.00369 -0.95686 D16 1.16550 -0.00003 0.00000 -0.00389 -0.00389 1.16161 D17 1.16571 -0.00007 0.00000 -0.00415 -0.00415 1.16156 D18 -2.99881 -0.00005 0.00000 -0.00434 -0.00434 -3.00315 D19 -3.09724 -0.00008 0.00000 -0.00408 -0.00409 -3.10133 D20 -0.97857 -0.00006 0.00000 -0.00428 -0.00428 -0.98285 D21 0.96248 -0.00003 0.00000 -0.00167 -0.00167 0.96081 D22 -1.15574 -0.00005 0.00000 -0.00153 -0.00153 -1.15727 D23 3.10700 -0.00006 0.00000 -0.00116 -0.00115 3.10585 D24 -1.15612 0.00002 0.00000 -0.00112 -0.00112 -1.15725 D25 3.00883 0.00000 0.00000 -0.00098 -0.00098 3.00785 D26 0.98840 0.00000 0.00000 -0.00061 -0.00061 0.98779 D27 -0.82869 0.00007 0.00000 0.00254 0.00254 -0.82615 D28 1.59030 -0.00003 0.00000 0.00262 0.00262 1.59292 D29 1.60866 0.00000 0.00000 0.00364 0.00364 1.61229 D30 -2.86975 -0.00004 0.00000 -0.00001 -0.00001 -2.86976 D31 -0.31518 -0.00010 0.00000 -0.00010 -0.00010 -0.31528 D32 -1.19657 -0.00003 0.00000 0.00134 0.00134 -1.19523 D33 -1.17821 -0.00001 0.00000 0.00235 0.00235 -1.17586 D34 0.62657 -0.00005 0.00000 -0.00130 -0.00129 0.62528 D35 -3.10205 -0.00010 0.00000 -0.00139 -0.00139 -3.10343 D36 -1.59481 -0.00003 0.00000 -0.00010 -0.00010 -1.59491 D37 0.31378 -0.00004 0.00000 -0.00216 -0.00217 0.31161 D38 2.86878 -0.00001 0.00000 -0.00036 -0.00036 2.86842 D39 1.19198 -0.00002 0.00000 0.00132 0.00132 1.19330 D40 3.10057 -0.00003 0.00000 -0.00075 -0.00075 3.09982 D41 -0.62761 0.00000 0.00000 0.00106 0.00106 -0.62655 D42 -2.30168 0.00001 0.00000 0.00133 0.00134 -2.30034 D43 1.39824 -0.00005 0.00000 -0.00040 -0.00040 1.39784 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.009136 0.001800 NO RMS Displacement 0.002284 0.001200 NO Predicted change in Energy=-3.805198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643943 1.173709 -0.532639 2 1 0 0.741418 1.351208 -1.589257 3 6 0 1.543647 0.305134 0.072429 4 1 0 1.629113 0.309142 1.143181 5 6 0 -0.572908 1.463742 0.072403 6 1 0 -1.266324 2.111901 -0.434725 7 1 0 2.461680 0.067718 -0.436134 8 1 0 -0.615167 1.536832 1.143397 9 6 0 -0.642313 -1.170935 0.532771 10 1 0 -0.740859 -1.347517 1.589411 11 6 0 -1.540696 -0.301911 -0.074318 12 1 0 -1.623294 -0.306008 -1.145412 13 6 0 0.574735 -1.462295 -0.070423 14 1 0 1.268326 -2.107770 0.439430 15 1 0 -2.460743 -0.065785 0.431157 16 1 0 0.618891 -1.537028 -1.141070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389243 2.121095 0.000000 4 H 2.127536 3.056161 1.074164 0.000000 5 C 1.389576 2.121611 2.412918 2.707132 0.000000 6 H 2.130472 2.437751 3.378987 3.758096 1.076158 7 H 2.129952 2.436461 1.076005 1.801579 3.378789 8 H 2.127513 3.056498 2.706387 2.558127 1.074317 9 C 2.878699 3.574762 2.677520 2.778957 2.675496 10 H 3.574542 4.425404 3.201790 2.925817 3.198859 11 C 2.675847 3.199357 3.146936 3.450127 2.018829 12 H 2.775863 2.921511 3.447629 4.024204 2.391318 13 C 2.677116 3.201631 2.020644 2.392182 3.146295 14 H 3.478919 4.044469 2.456135 2.543008 4.034916 15 H 3.479127 4.042744 4.037500 4.168270 2.456030 16 H 2.778293 2.925370 2.391928 3.105913 3.449279 6 7 8 9 10 6 H 0.000000 7 H 4.251671 0.000000 8 H 1.801438 3.757686 0.000000 9 C 3.478858 3.479628 2.775897 0.000000 10 H 4.042377 4.044995 2.921334 1.075816 0.000000 11 C 2.455944 4.035659 2.391738 1.389551 2.121562 12 H 2.545346 4.162903 3.106610 2.127610 3.056582 13 C 4.036966 2.456674 3.447316 1.389222 2.121087 14 H 4.999422 2.631246 4.162480 2.130002 2.436650 15 H 2.630344 5.000026 2.545942 2.130345 2.437701 16 H 4.167451 2.543229 4.023718 2.127535 3.056201 11 12 13 14 15 11 C 0.000000 12 H 1.074282 0.000000 13 C 2.412789 2.706277 0.000000 14 H 3.378708 3.757597 1.075944 0.000000 15 H 1.075987 1.801277 3.378749 4.251555 0.000000 16 H 2.706897 2.557895 1.074161 1.801526 3.757739 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 1.412360 0.004793 -0.277203 2 1 0 1.806059 0.006787 -1.278425 3 6 0 0.981330 -1.203544 0.255838 4 1 0 0.828136 -1.277969 1.316414 5 6 0 0.971977 1.209356 0.257598 6 1 0 1.293399 2.130420 -0.196763 7 1 0 1.307162 -2.121225 -0.201855 8 1 0 0.817455 1.280136 1.318386 9 6 0 -1.412422 -0.004125 0.277268 10 1 0 -1.805846 -0.004738 1.278566 11 6 0 -0.980006 1.203276 -0.257570 12 1 0 -0.825462 1.275147 -1.318246 13 6 0 -0.973427 -1.209504 -0.255914 14 1 0 -1.292959 -2.129427 0.201576 15 1 0 -1.307336 2.122101 0.196701 16 1 0 -0.819481 -1.282740 -1.316460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895271 4.0352252 2.4715905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7592173674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000027 -0.000101 -0.001610 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321670 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 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 0.000237660 0.000001146 0.000038367 2 1 -0.000086535 -0.000080666 -0.000021316 3 6 -0.000102311 0.000336937 -0.000135198 4 1 -0.000051166 -0.000053771 0.000046351 5 6 -0.000133345 -0.000065599 0.000011819 6 1 0.000105011 -0.000040362 0.000036686 7 1 0.000030734 0.000059156 0.000049403 8 1 0.000004261 -0.000016291 -0.000036371 9 6 0.000161891 -0.000199908 -0.000077284 10 1 0.000010055 0.000093924 0.000037307 11 6 0.000122804 0.000186756 -0.000037831 12 1 0.000009030 -0.000042902 0.000016555 13 6 -0.000268453 -0.000087900 0.000117051 14 1 -0.000030989 -0.000110226 -0.000027108 15 1 -0.000010603 -0.000026766 0.000025630 16 1 0.000001958 0.000046473 -0.000044061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336937 RMS 0.000103685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229033 RMS 0.000044751 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01850 0.00743 0.01573 0.02223 0.02363 Eigenvalues --- 0.03169 0.03314 0.03428 0.04319 0.04436 Eigenvalues --- 0.05581 0.06034 0.06740 0.07247 0.07579 Eigenvalues --- 0.07893 0.08161 0.09551 0.10186 0.10273 Eigenvalues --- 0.10764 0.12352 0.13062 0.13561 0.14215 Eigenvalues --- 0.14993 0.15463 0.19799 0.33343 0.34196 Eigenvalues --- 0.34327 0.36525 0.36528 0.36731 0.36732 Eigenvalues --- 0.36734 0.36758 0.36950 0.42694 0.43039 Eigenvalues --- 0.47590 0.48136 Eigenvectors required to have negative eigenvalues: R10 R6 D37 D40 D2 1 -0.47717 0.34035 -0.23305 -0.22771 -0.22556 R11 D12 D6 D10 D9 1 -0.19605 -0.19565 -0.19076 0.17667 -0.15779 RFO step: Lambda0=9.674548269D-07 Lambda=-1.72120073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084968 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 -0.00020 0.00000 0.00010 0.00010 2.62539 R3 2.62592 -0.00004 0.00000 -0.00067 -0.00067 2.62525 R4 2.02988 0.00004 0.00000 0.00015 0.00015 2.03003 R5 2.03336 -0.00003 0.00000 -0.00005 -0.00005 2.03331 R6 3.81846 0.00010 0.00000 -0.00123 -0.00123 3.81724 R7 4.64142 0.00008 0.00000 0.00018 0.00018 4.64160 R8 2.03364 -0.00010 0.00000 -0.00034 -0.00034 2.03331 R9 2.03016 -0.00004 0.00000 -0.00013 -0.00013 2.03003 R10 3.81503 -0.00008 0.00000 0.00260 0.00260 3.81763 R11 4.64106 -0.00002 0.00000 0.00212 0.00212 4.64318 R12 4.97233 0.00005 0.00000 -0.00080 -0.00080 4.97154 R13 2.03300 0.00002 0.00000 0.00004 0.00004 2.03304 R14 2.62587 -0.00003 0.00000 -0.00060 -0.00060 2.62527 R15 2.62525 -0.00023 0.00000 0.00012 0.00012 2.62537 R16 2.03010 -0.00002 0.00000 -0.00008 -0.00008 2.03002 R17 2.03332 0.00002 0.00000 0.00002 0.00002 2.03334 R18 2.03324 -0.00004 0.00000 0.00000 0.00000 2.03324 R19 2.02987 0.00004 0.00000 0.00014 0.00014 2.03001 A1 2.06261 0.00004 0.00000 0.00033 0.00033 2.06294 A2 2.06296 -0.00002 0.00000 0.00001 0.00001 2.06298 A3 2.10363 -0.00003 0.00000 -0.00068 -0.00068 2.10295 A4 2.07527 0.00002 0.00000 -0.00040 -0.00040 2.07487 A5 2.07675 -0.00001 0.00000 0.00029 0.00029 2.07704 A6 1.77781 0.00002 0.00000 0.00024 0.00024 1.77805 A7 2.22269 0.00001 0.00000 0.00018 0.00018 2.22287 A8 1.98677 0.00000 0.00000 -0.00026 -0.00026 1.98651 A9 1.68292 -0.00005 0.00000 0.00013 0.00013 1.68305 A10 1.43401 -0.00002 0.00000 0.00088 0.00088 1.43489 A11 1.75453 0.00000 0.00000 0.00026 0.00026 1.75479 A12 2.07691 -0.00006 0.00000 0.00005 0.00005 2.07695 A13 2.07455 0.00000 0.00000 0.00010 0.00010 2.07465 A14 1.77788 0.00000 0.00000 -0.00054 -0.00054 1.77733 A15 1.98609 0.00003 0.00000 0.00052 0.00052 1.98661 A16 1.68414 -0.00001 0.00000 -0.00060 -0.00060 1.68353 A17 2.06296 -0.00002 0.00000 -0.00005 -0.00005 2.06291 A18 2.06267 0.00005 0.00000 0.00031 0.00031 2.06298 A19 2.10350 -0.00004 0.00000 -0.00048 -0.00048 2.10302 A20 1.77755 0.00004 0.00000 -0.00017 -0.00017 1.77738 A21 1.68369 0.00002 0.00000 -0.00060 -0.00060 1.68309 A22 1.75568 -0.00002 0.00000 -0.00013 -0.00013 1.75555 A23 2.22252 0.00001 0.00000 -0.00046 -0.00047 2.22205 A24 1.43642 0.00002 0.00000 -0.00032 -0.00032 1.43610 A25 1.51955 0.00002 0.00000 0.00004 0.00004 1.51960 A26 2.07479 -0.00002 0.00000 0.00003 0.00003 2.07482 A27 2.07696 -0.00002 0.00000 0.00007 0.00007 2.07703 A28 1.98611 0.00002 0.00000 0.00041 0.00041 1.98652 A29 1.77822 -0.00001 0.00000 -0.00020 -0.00020 1.77802 A30 1.68264 -0.00002 0.00000 0.00034 0.00033 1.68297 A31 2.07694 0.00001 0.00000 0.00005 0.00005 2.07700 A32 2.07531 0.00003 0.00000 -0.00034 -0.00034 2.07497 A33 1.98677 -0.00002 0.00000 -0.00022 -0.00022 1.98655 A34 1.20111 0.00002 0.00000 0.00001 0.00001 1.20112 D1 2.86782 0.00005 0.00000 0.00220 0.00220 2.87002 D2 0.31143 0.00003 0.00000 0.00296 0.00296 0.31438 D3 -1.59545 0.00002 0.00000 0.00236 0.00236 -1.59309 D4 -1.61718 0.00005 0.00000 0.00326 0.00326 -1.61392 D5 -0.62694 0.00002 0.00000 0.00114 0.00114 -0.62580 D6 3.09986 0.00000 0.00000 0.00190 0.00190 3.10175 D7 1.19298 -0.00002 0.00000 0.00130 0.00130 1.19428 D8 1.17125 0.00002 0.00000 0.00220 0.00220 1.17345 D9 -0.31508 -0.00005 0.00000 -0.00075 -0.00075 -0.31583 D10 -2.86897 -0.00001 0.00000 -0.00214 -0.00214 -2.87111 D11 1.59305 0.00000 0.00000 -0.00112 -0.00112 1.59194 D12 -3.10344 -0.00003 0.00000 0.00024 0.00024 -3.10319 D13 0.62585 0.00001 0.00000 -0.00115 -0.00115 0.62471 D14 -1.19531 0.00002 0.00000 -0.00012 -0.00012 -1.19543 D15 -0.95686 -0.00005 0.00000 -0.00138 -0.00138 -0.95825 D16 1.16161 -0.00003 0.00000 -0.00169 -0.00169 1.15992 D17 1.16156 -0.00003 0.00000 -0.00170 -0.00170 1.15986 D18 -3.00315 -0.00002 0.00000 -0.00201 -0.00201 -3.00516 D19 -3.10133 -0.00005 0.00000 -0.00188 -0.00188 -3.10321 D20 -0.98285 -0.00003 0.00000 -0.00219 -0.00219 -0.98504 D21 0.96081 0.00000 0.00000 0.00017 0.00017 0.96099 D22 -1.15727 0.00001 0.00000 0.00037 0.00037 -1.15690 D23 3.10585 -0.00001 0.00000 0.00013 0.00013 3.10598 D24 -1.15725 0.00000 0.00000 0.00040 0.00040 -1.15685 D25 3.00785 0.00001 0.00000 0.00060 0.00060 3.00846 D26 0.98779 -0.00001 0.00000 0.00036 0.00036 0.98815 D27 -0.82615 0.00004 0.00000 0.00196 0.00196 -0.82419 D28 1.59292 -0.00004 0.00000 -0.00077 -0.00077 1.59215 D29 1.61229 -0.00002 0.00000 -0.00080 -0.00080 1.61150 D30 -2.86976 0.00000 0.00000 -0.00158 -0.00158 -2.87134 D31 -0.31528 -0.00003 0.00000 -0.00052 -0.00052 -0.31580 D32 -1.19523 -0.00002 0.00000 -0.00011 -0.00011 -1.19535 D33 -1.17586 0.00000 0.00000 -0.00014 -0.00014 -1.17600 D34 0.62528 0.00002 0.00000 -0.00093 -0.00093 0.62435 D35 -3.10343 -0.00001 0.00000 0.00013 0.00013 -3.10330 D36 -1.59491 0.00002 0.00000 0.00159 0.00159 -1.59332 D37 0.31161 0.00002 0.00000 0.00244 0.00244 0.31405 D38 2.86842 0.00004 0.00000 0.00143 0.00143 2.86986 D39 1.19330 -0.00002 0.00000 0.00087 0.00087 1.19417 D40 3.09982 -0.00001 0.00000 0.00172 0.00172 3.10154 D41 -0.62655 0.00001 0.00000 0.00071 0.00071 -0.62584 D42 -2.30034 0.00003 0.00000 0.00018 0.00018 -2.30016 D43 1.39784 0.00000 0.00000 0.00118 0.00118 1.39902 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003431 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-3.768725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643910 1.173797 -0.532991 2 1 0 0.740731 1.349928 -1.589898 3 6 0 1.543016 0.305041 0.072831 4 1 0 1.627298 0.309321 1.143756 5 6 0 -0.572294 1.464403 0.072264 6 1 0 -1.265721 2.112273 -0.434844 7 1 0 2.461818 0.067870 -0.434402 8 1 0 -0.614417 1.536928 1.143232 9 6 0 -0.642119 -1.171008 0.532968 10 1 0 -0.740109 -1.346732 1.589825 11 6 0 -1.540578 -0.302577 -0.074125 12 1 0 -1.622761 -0.306430 -1.145212 13 6 0 0.574777 -1.461944 -0.070881 14 1 0 1.268299 -2.108320 0.437918 15 1 0 -2.460557 -0.066318 0.431437 16 1 0 0.618155 -1.536093 -1.141677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389298 2.121348 0.000000 4 H 2.127405 3.056425 1.074245 0.000000 5 C 1.389222 2.121301 2.412189 2.705645 0.000000 6 H 2.130037 2.437451 3.378287 3.756617 1.075981 7 H 2.130160 2.437414 1.075979 1.801473 3.378290 8 H 2.127198 3.056369 2.705147 2.555837 1.074247 9 C 2.878932 3.574067 2.676801 2.777533 2.676288 10 H 3.574202 4.424421 3.200357 2.923372 3.199005 11 C 2.676233 3.198860 3.146323 3.448636 2.020203 12 H 2.775551 2.920164 3.446690 4.022612 2.391982 13 C 2.676837 3.200247 2.019994 2.391761 3.146389 14 H 3.479197 4.043494 2.456230 2.544027 4.035571 15 H 3.479327 4.042250 4.036719 4.166420 2.457163 16 H 2.777529 2.923191 2.391689 3.105983 3.448739 6 7 8 9 10 6 H 0.000000 7 H 4.251367 0.000000 8 H 1.801538 3.756365 0.000000 9 C 3.479292 3.479231 2.775988 0.000000 10 H 4.042309 4.043628 2.920743 1.075838 0.000000 11 C 2.457064 4.035616 2.392386 1.389231 2.121259 12 H 2.546021 4.162828 3.106719 2.127308 3.056424 13 C 4.036697 2.456299 3.446953 1.389285 2.121353 14 H 4.999637 2.630823 4.162922 2.130091 2.437336 15 H 2.631413 4.999745 2.546622 2.130109 2.437471 16 H 4.166434 2.544019 4.022873 2.127443 3.056443 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 C 2.412233 2.705286 0.000000 14 H 3.378267 3.756505 1.075942 0.000000 15 H 1.075999 1.801493 3.378364 4.251374 0.000000 16 H 2.705800 2.556127 1.074237 1.801458 3.756780 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 1.412429 -0.000164 -0.277628 2 1 0 1.804628 0.000292 -1.279441 3 6 0 0.976561 -1.206494 0.256167 4 1 0 0.822821 -1.279146 1.316869 5 6 0 0.977136 1.205695 0.257498 6 1 0 1.301545 2.125455 -0.196962 7 1 0 1.299420 -2.125911 -0.200084 8 1 0 0.822525 1.276691 1.318188 9 6 0 -1.412460 0.000729 0.277576 10 1 0 -1.804850 0.001493 1.279302 11 6 0 -0.976331 1.206335 -0.257464 12 1 0 -0.821203 1.277352 -1.318071 13 6 0 -0.977383 -1.205897 -0.256161 14 1 0 -1.300770 -2.125024 0.200212 15 1 0 -1.300225 2.126348 0.196894 16 1 0 -0.823611 -1.278774 -1.316834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911044 4.0344694 2.4720507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7718482133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000022 -0.000043 0.001770 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322201 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0017 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 0.000067973 -0.000000787 0.000032508 2 1 -0.000015120 -0.000020506 -0.000000601 3 6 0.000009991 -0.000022321 -0.000010492 4 1 -0.000008717 0.000013960 -0.000003855 5 6 0.000001485 0.000064137 -0.000017531 6 1 -0.000025964 -0.000001984 0.000006588 7 1 0.000032215 0.000041205 0.000010478 8 1 -0.000020735 -0.000001769 -0.000008714 9 6 0.000000863 -0.000050288 -0.000046833 10 1 0.000014441 0.000021971 0.000007370 11 6 -0.000051661 -0.000004577 0.000020069 12 1 -0.000011710 -0.000018058 0.000006952 13 6 0.000026052 0.000037447 0.000008722 14 1 -0.000001641 -0.000072951 -0.000003702 15 1 0.000005204 0.000017957 -0.000001776 16 1 -0.000022675 -0.000003436 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072951 RMS 0.000026326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049741 RMS 0.000013376 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02300 0.00859 0.01575 0.02215 0.02357 Eigenvalues --- 0.03089 0.03232 0.03430 0.04325 0.04423 Eigenvalues --- 0.05574 0.06032 0.06699 0.07245 0.07575 Eigenvalues --- 0.07913 0.08130 0.09556 0.10189 0.10285 Eigenvalues --- 0.10752 0.12330 0.13080 0.13591 0.14263 Eigenvalues --- 0.14996 0.15456 0.19801 0.33348 0.34210 Eigenvalues --- 0.34330 0.36526 0.36528 0.36731 0.36732 Eigenvalues --- 0.36735 0.36762 0.36950 0.42695 0.42942 Eigenvalues --- 0.47593 0.48168 Eigenvectors required to have negative eigenvalues: R10 R6 D37 D2 D40 1 -0.45202 0.35956 -0.25083 -0.24446 -0.23306 D12 D6 D9 R11 D10 1 -0.21524 -0.19966 -0.16713 -0.16218 0.15712 RFO step: Lambda0=5.875581664D-08 Lambda=-1.74594723D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026046 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R2 2.62539 0.00001 0.00000 -0.00010 -0.00010 2.62530 R3 2.62525 0.00005 0.00000 0.00022 0.00022 2.62547 R4 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R5 2.03331 0.00000 0.00000 0.00001 0.00001 2.03331 R6 3.81724 0.00001 0.00000 0.00095 0.00095 3.81818 R7 4.64160 0.00002 0.00000 0.00063 0.00063 4.64223 R8 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R9 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 3.81763 0.00003 0.00000 -0.00089 -0.00089 3.81674 R11 4.64318 0.00000 0.00000 -0.00035 -0.00035 4.64282 R12 4.97154 0.00003 0.00000 0.00068 0.00068 4.97222 R13 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R14 2.62527 0.00003 0.00000 0.00019 0.00019 2.62545 R15 2.62537 0.00002 0.00000 -0.00008 -0.00008 2.62529 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R17 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R18 2.03324 0.00002 0.00000 0.00007 0.00007 2.03331 R19 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 A1 2.06294 -0.00001 0.00000 -0.00008 -0.00008 2.06286 A2 2.06298 -0.00001 0.00000 -0.00008 -0.00008 2.06289 A3 2.10295 0.00002 0.00000 0.00017 0.00017 2.10312 A4 2.07487 -0.00001 0.00000 0.00003 0.00003 2.07490 A5 2.07704 0.00000 0.00000 0.00001 0.00001 2.07705 A6 1.77805 -0.00001 0.00000 -0.00024 -0.00024 1.77781 A7 2.22287 -0.00001 0.00000 -0.00027 -0.00027 2.22260 A8 1.98651 0.00000 0.00000 0.00009 0.00009 1.98660 A9 1.68305 0.00001 0.00000 -0.00006 -0.00006 1.68299 A10 1.43489 0.00001 0.00000 0.00003 0.00003 1.43492 A11 1.75479 0.00001 0.00000 0.00008 0.00008 1.75487 A12 2.07695 0.00003 0.00000 0.00001 0.00001 2.07696 A13 2.07465 -0.00001 0.00000 -0.00012 -0.00012 2.07453 A14 1.77733 0.00000 0.00000 0.00029 0.00029 1.77763 A15 1.98661 -0.00001 0.00000 -0.00020 -0.00020 1.98641 A16 1.68353 -0.00001 0.00000 -0.00003 -0.00003 1.68351 A17 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A18 2.06298 -0.00001 0.00000 -0.00015 -0.00015 2.06283 A19 2.10302 0.00002 0.00000 0.00017 0.00017 2.10319 A20 1.77738 -0.00001 0.00000 0.00018 0.00018 1.77756 A21 1.68309 0.00001 0.00000 0.00025 0.00025 1.68334 A22 1.75555 -0.00001 0.00000 -0.00003 -0.00003 1.75552 A23 2.22205 0.00000 0.00000 0.00019 0.00019 2.22225 A24 1.43610 0.00001 0.00000 0.00013 0.00013 1.43622 A25 1.51960 -0.00001 0.00000 0.00004 0.00004 1.51964 A26 2.07482 -0.00002 0.00000 -0.00017 -0.00017 2.07464 A27 2.07703 0.00002 0.00000 0.00005 0.00005 2.07708 A28 1.98652 0.00000 0.00000 -0.00011 -0.00011 1.98641 A29 1.77802 0.00000 0.00000 -0.00027 -0.00027 1.77775 A30 1.68297 0.00001 0.00000 -0.00005 -0.00005 1.68292 A31 2.07700 0.00001 0.00000 0.00010 0.00010 2.07710 A32 2.07497 -0.00001 0.00000 0.00003 0.00003 2.07500 A33 1.98655 -0.00001 0.00000 0.00014 0.00014 1.98669 A34 1.20112 0.00001 0.00000 0.00018 0.00018 1.20130 D1 2.87002 0.00001 0.00000 0.00014 0.00014 2.87016 D2 0.31438 0.00002 0.00000 -0.00013 -0.00013 0.31426 D3 -1.59309 0.00001 0.00000 -0.00007 -0.00007 -1.59315 D4 -1.61392 0.00001 0.00000 0.00002 0.00002 -1.61390 D5 -0.62580 0.00000 0.00000 0.00013 0.00013 -0.62567 D6 3.10175 0.00001 0.00000 -0.00014 -0.00014 3.10162 D7 1.19428 0.00000 0.00000 -0.00008 -0.00008 1.19421 D8 1.17345 0.00000 0.00000 0.00001 0.00001 1.17346 D9 -0.31583 0.00001 0.00000 -0.00034 -0.00034 -0.31617 D10 -2.87111 -0.00001 0.00000 0.00028 0.00028 -2.87083 D11 1.59194 0.00000 0.00000 0.00018 0.00018 1.59211 D12 -3.10319 0.00002 0.00000 -0.00033 -0.00033 -3.10353 D13 0.62471 0.00000 0.00000 0.00029 0.00029 0.62500 D14 -1.19543 0.00001 0.00000 0.00018 0.00019 -1.19524 D15 -0.95825 0.00000 0.00000 -0.00019 -0.00019 -0.95844 D16 1.15992 0.00000 0.00000 -0.00025 -0.00025 1.15968 D17 1.15986 -0.00001 0.00000 -0.00024 -0.00024 1.15962 D18 -3.00516 -0.00001 0.00000 -0.00029 -0.00029 -3.00545 D19 -3.10321 0.00000 0.00000 -0.00014 -0.00014 -3.10335 D20 -0.98504 -0.00001 0.00000 -0.00020 -0.00020 -0.98524 D21 0.96099 -0.00003 0.00000 -0.00055 -0.00055 0.96044 D22 -1.15690 -0.00001 0.00000 -0.00049 -0.00049 -1.15739 D23 3.10598 -0.00001 0.00000 -0.00044 -0.00044 3.10554 D24 -1.15685 -0.00002 0.00000 -0.00049 -0.00049 -1.15734 D25 3.00846 -0.00001 0.00000 -0.00044 -0.00044 3.00802 D26 0.98815 0.00000 0.00000 -0.00038 -0.00038 0.98777 D27 -0.82419 0.00001 0.00000 0.00000 0.00000 -0.82418 D28 1.59215 0.00000 0.00000 -0.00014 -0.00014 1.59201 D29 1.61150 0.00000 0.00000 0.00004 0.00004 1.61154 D30 -2.87134 0.00000 0.00000 0.00021 0.00021 -2.87113 D31 -0.31580 0.00000 0.00000 -0.00024 -0.00024 -0.31604 D32 -1.19535 0.00001 0.00000 0.00007 0.00007 -1.19528 D33 -1.17600 0.00001 0.00000 0.00025 0.00025 -1.17575 D34 0.62435 0.00001 0.00000 0.00042 0.00042 0.62476 D35 -3.10330 0.00001 0.00000 -0.00003 -0.00003 -3.10334 D36 -1.59332 0.00002 0.00000 0.00028 0.00028 -1.59304 D37 0.31405 0.00002 0.00000 -0.00005 -0.00005 0.31400 D38 2.86986 0.00001 0.00000 0.00050 0.00050 2.87036 D39 1.19417 0.00001 0.00000 0.00009 0.00009 1.19426 D40 3.10154 0.00001 0.00000 -0.00024 -0.00024 3.10129 D41 -0.62584 0.00000 0.00000 0.00030 0.00030 -0.62554 D42 -2.30016 0.00000 0.00000 0.00050 0.00050 -2.29966 D43 1.39902 0.00002 0.00000 0.00001 0.00001 1.39903 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-5.791908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.02 -DE/DX = 0.0 ! ! R7 R(3,14) 2.4562 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,11) 2.0202 -DE/DX = 0.0 ! ! R11 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R12 R(7,14) 2.6308 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0759 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1979 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1998 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4902 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8814 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0057 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8745 -DE/DX = 0.0 ! ! A7 A(1,3,14) 127.3613 -DE/DX = 0.0 ! ! A8 A(4,3,7) 113.8185 -DE/DX = 0.0 ! ! A9 A(4,3,13) 96.4315 -DE/DX = 0.0 ! ! A10 A(4,3,14) 82.2132 -DE/DX = 0.0 ! ! A11 A(7,3,13) 100.542 -DE/DX = 0.0 ! ! A12 A(1,5,6) 119.0005 -DE/DX = 0.0 ! ! A13 A(1,5,8) 118.8684 -DE/DX = 0.0 ! ! A14 A(1,5,11) 101.8336 -DE/DX = 0.0 ! ! A15 A(6,5,8) 113.8246 -DE/DX = 0.0 ! ! A16 A(8,5,11) 96.4593 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.196 -DE/DX = 0.0 ! ! A18 A(10,9,13) 118.2002 -DE/DX = 0.0 ! ! A19 A(11,9,13) 120.494 -DE/DX = 0.0 ! ! A20 A(5,11,9) 101.8363 -DE/DX = 0.0 ! ! A21 A(5,11,12) 96.4338 -DE/DX = 0.0 ! ! A22 A(5,11,15) 100.5857 -DE/DX = 0.0 ! ! A23 A(6,11,9) 127.3143 -DE/DX = 0.0 ! ! A24 A(6,11,12) 82.2822 -DE/DX = 0.0 ! ! A25 A(6,11,15) 87.0665 -DE/DX = 0.0 ! ! A26 A(9,11,12) 118.8783 -DE/DX = 0.0 ! ! A27 A(9,11,15) 119.005 -DE/DX = 0.0 ! ! A28 A(12,11,15) 113.8192 -DE/DX = 0.0 ! ! A29 A(3,13,9) 101.873 -DE/DX = 0.0 ! ! A30 A(3,13,16) 96.4272 -DE/DX = 0.0 ! ! A31 A(9,13,14) 119.0032 -DE/DX = 0.0 ! ! A32 A(9,13,16) 118.8867 -DE/DX = 0.0 ! ! A33 A(14,13,16) 113.8208 -DE/DX = 0.0 ! ! A34 A(7,14,13) 68.8191 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4399 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0128 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.2772 -DE/DX = 0.0 ! ! D4 D(2,1,3,14) -92.4709 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) -35.8555 -DE/DX = 0.0 ! ! D6 D(5,1,3,7) 177.7175 -DE/DX = 0.0 ! ! D7 D(5,1,3,13) 68.4274 -DE/DX = 0.0 ! ! D8 D(5,1,3,14) 67.2337 -DE/DX = 0.0 ! ! D9 D(2,1,5,6) -18.0957 -DE/DX = 0.0 ! ! D10 D(2,1,5,8) -164.5026 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) 91.2113 -DE/DX = 0.0 ! ! D12 D(3,1,5,6) -177.7999 -DE/DX = 0.0 ! ! D13 D(3,1,5,8) 35.7932 -DE/DX = 0.0 ! ! D14 D(3,1,5,11) -68.4929 -DE/DX = 0.0 ! ! D15 D(1,3,13,9) -54.9034 -DE/DX = 0.0 ! ! D16 D(1,3,13,16) 66.4588 -DE/DX = 0.0 ! ! D17 D(4,3,13,9) 66.4549 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -172.1829 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.8009 -DE/DX = 0.0 ! ! D20 D(7,3,13,16) -56.4387 -DE/DX = 0.0 ! ! D21 D(1,5,11,9) 55.0604 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -66.2855 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) 177.9597 -DE/DX = 0.0 ! ! D24 D(8,5,11,9) -66.2824 -DE/DX = 0.0 ! ! D25 D(8,5,11,12) 172.3718 -DE/DX = 0.0 ! ! D26 D(8,5,11,15) 56.617 -DE/DX = 0.0 ! ! D27 D(13,7,14,3) -47.2224 -DE/DX = 0.0 ! ! D28 D(10,9,11,5) 91.2236 -DE/DX = 0.0 ! ! D29 D(10,9,11,6) 92.3321 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) -164.5156 -DE/DX = 0.0 ! ! D31 D(10,9,11,15) -18.0942 -DE/DX = 0.0 ! ! D32 D(13,9,11,5) -68.4883 -DE/DX = 0.0 ! ! D33 D(13,9,11,6) -67.3799 -DE/DX = 0.0 ! ! D34 D(13,9,11,12) 35.7724 -DE/DX = 0.0 ! ! D35 D(13,9,11,15) -177.8061 -DE/DX = 0.0 ! ! D36 D(10,9,13,3) -91.2904 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 17.9938 -DE/DX = 0.0 ! ! D38 D(10,9,13,16) 164.4308 -DE/DX = 0.0 ! ! D39 D(11,9,13,3) 68.4207 -DE/DX = 0.0 ! ! D40 D(11,9,13,14) 177.7049 -DE/DX = 0.0 ! ! D41 D(11,9,13,16) -35.8581 -DE/DX = 0.0 ! ! D42 D(9,13,14,7) -131.7897 -DE/DX = 0.0 ! ! D43 D(16,13,14,7) 80.1577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643910 1.173797 -0.532991 2 1 0 0.740731 1.349928 -1.589898 3 6 0 1.543016 0.305041 0.072831 4 1 0 1.627298 0.309321 1.143756 5 6 0 -0.572294 1.464403 0.072264 6 1 0 -1.265721 2.112273 -0.434844 7 1 0 2.461818 0.067870 -0.434402 8 1 0 -0.614417 1.536928 1.143232 9 6 0 -0.642119 -1.171008 0.532968 10 1 0 -0.740109 -1.346732 1.589825 11 6 0 -1.540578 -0.302577 -0.074125 12 1 0 -1.622761 -0.306430 -1.145212 13 6 0 0.574777 -1.461944 -0.070881 14 1 0 1.268299 -2.108320 0.437918 15 1 0 -2.460557 -0.066318 0.431437 16 1 0 0.618155 -1.536093 -1.141677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389298 2.121348 0.000000 4 H 2.127405 3.056425 1.074245 0.000000 5 C 1.389222 2.121301 2.412189 2.705645 0.000000 6 H 2.130037 2.437451 3.378287 3.756617 1.075981 7 H 2.130160 2.437414 1.075979 1.801473 3.378290 8 H 2.127198 3.056369 2.705147 2.555837 1.074247 9 C 2.878932 3.574067 2.676801 2.777533 2.676288 10 H 3.574202 4.424421 3.200357 2.923372 3.199005 11 C 2.676233 3.198860 3.146323 3.448636 2.020203 12 H 2.775551 2.920164 3.446690 4.022612 2.391982 13 C 2.676837 3.200247 2.019994 2.391761 3.146389 14 H 3.479197 4.043494 2.456230 2.544027 4.035571 15 H 3.479327 4.042250 4.036719 4.166420 2.457163 16 H 2.777529 2.923191 2.391689 3.105983 3.448739 6 7 8 9 10 6 H 0.000000 7 H 4.251367 0.000000 8 H 1.801538 3.756365 0.000000 9 C 3.479292 3.479231 2.775988 0.000000 10 H 4.042309 4.043628 2.920743 1.075838 0.000000 11 C 2.457064 4.035616 2.392386 1.389231 2.121259 12 H 2.546021 4.162828 3.106719 2.127308 3.056424 13 C 4.036697 2.456299 3.446953 1.389285 2.121353 14 H 4.999637 2.630823 4.162922 2.130091 2.437336 15 H 2.631413 4.999745 2.546622 2.130109 2.437471 16 H 4.166434 2.544019 4.022873 2.127443 3.056443 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 C 2.412233 2.705286 0.000000 14 H 3.378267 3.756505 1.075942 0.000000 15 H 1.075999 1.801493 3.378364 4.251374 0.000000 16 H 2.705800 2.556127 1.074237 1.801458 3.756780 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 1.412429 -0.000164 -0.277628 2 1 0 1.804628 0.000292 -1.279441 3 6 0 0.976561 -1.206494 0.256167 4 1 0 0.822821 -1.279146 1.316869 5 6 0 0.977136 1.205695 0.257498 6 1 0 1.301545 2.125455 -0.196962 7 1 0 1.299420 -2.125911 -0.200084 8 1 0 0.822525 1.276691 1.318188 9 6 0 -1.412460 0.000729 0.277576 10 1 0 -1.804850 0.001493 1.279302 11 6 0 -0.976331 1.206335 -0.257464 12 1 0 -0.821203 1.277352 -1.318071 13 6 0 -0.977383 -1.205897 -0.256161 14 1 0 -1.300770 -2.125024 0.200212 15 1 0 -1.300225 2.126348 0.196894 16 1 0 -0.823611 -1.278774 -1.316834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911044 4.0344694 2.4720507 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16998 -11.16990 -11.16969 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03224 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65472 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50798 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47900 -0.33716 -0.28101 Alpha virt. eigenvalues -- 0.14412 0.20688 0.28000 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34116 0.37757 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57352 0.88006 0.88849 0.89374 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98262 1.06955 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09163 1.12136 1.14695 1.20030 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40629 1.41961 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48852 1.61272 1.62740 1.67700 Alpha virt. eigenvalues -- 1.77740 1.95864 2.00058 2.28250 2.30832 Alpha virt. eigenvalues -- 2.75446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303912 0.407703 0.438432 -0.049704 0.438433 -0.044491 2 H 0.407703 0.468678 -0.042357 0.002272 -0.042366 -0.002377 3 C 0.438432 -0.042357 5.373369 0.397097 -0.112920 0.003388 4 H -0.049704 0.002272 0.397097 0.474360 0.000555 -0.000042 5 C 0.438433 -0.042366 -0.112920 0.000555 5.373346 0.387644 6 H -0.044491 -0.002377 0.003388 -0.000042 0.387644 0.471739 7 H -0.044485 -0.002378 0.387631 -0.024077 0.003388 -0.000062 8 H -0.049742 0.002274 0.000557 0.001855 0.397101 -0.024062 9 C -0.052676 0.000009 -0.055820 -0.006387 -0.055882 0.001084 10 H 0.000010 0.000004 0.000223 0.000395 0.000210 -0.000016 11 C -0.055895 0.000211 -0.018462 0.000460 0.093310 -0.010556 12 H -0.006411 0.000399 0.000463 -0.000005 -0.021035 -0.000561 13 C -0.055819 0.000222 0.093279 -0.021034 -0.018462 0.000187 14 H 0.001088 -0.000016 -0.010577 -0.000567 0.000187 0.000000 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010548 -0.000293 16 H -0.006389 0.000395 -0.021037 0.000960 0.000460 -0.000011 7 8 9 10 11 12 1 C -0.044485 -0.049742 -0.052676 0.000010 -0.055895 -0.006411 2 H -0.002378 0.002274 0.000009 0.000004 0.000211 0.000399 3 C 0.387631 0.000557 -0.055820 0.000223 -0.018462 0.000463 4 H -0.024077 0.001855 -0.006387 0.000395 0.000460 -0.000005 5 C 0.003388 0.397101 -0.055882 0.000210 0.093310 -0.021035 6 H -0.000062 -0.024062 0.001084 -0.000016 -0.010556 -0.000561 7 H 0.471808 -0.000042 0.001087 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474380 -0.006405 0.000399 -0.021009 0.000960 9 C 0.001087 -0.006405 5.303861 0.407706 0.438442 -0.049726 10 H -0.000016 0.000399 0.407706 0.468657 -0.042369 0.002274 11 C 0.000187 -0.021009 0.438442 -0.042369 5.373301 0.397101 12 H -0.000011 0.000960 -0.049726 0.002274 0.397101 0.474387 13 C -0.010580 0.000462 0.438434 -0.042351 -0.112898 0.000562 14 H -0.000294 -0.000011 -0.044495 -0.002378 0.003388 -0.000042 15 H 0.000000 -0.000560 -0.044481 -0.002377 0.387643 -0.024068 16 H -0.000567 -0.000005 -0.049694 0.002271 0.000555 0.001853 13 14 15 16 1 C -0.055819 0.001088 0.001084 -0.006389 2 H 0.000222 -0.000016 -0.000016 0.000395 3 C 0.093279 -0.010577 0.000187 -0.021037 4 H -0.021034 -0.000567 -0.000011 0.000960 5 C -0.018462 0.000187 -0.010548 0.000460 6 H 0.000187 0.000000 -0.000293 -0.000011 7 H -0.010580 -0.000294 0.000000 -0.000567 8 H 0.000462 -0.000011 -0.000560 -0.000005 9 C 0.438434 -0.044495 -0.044481 -0.049694 10 H -0.042351 -0.002378 -0.002377 0.002271 11 C -0.112898 0.003388 0.387643 0.000555 12 H 0.000562 -0.000042 -0.024068 0.001853 13 C 5.373343 0.387633 0.003387 0.397104 14 H 0.387633 0.471800 -0.000062 -0.024075 15 H 0.003387 -0.000062 0.471731 -0.000042 16 H 0.397104 -0.024075 -0.000042 0.474335 Mulliken charges: 1 1 C -0.225050 2 H 0.207343 3 C -0.433453 4 H 0.223873 5 C -0.433421 6 H 0.218429 7 H 0.218411 8 H 0.223847 9 C -0.225057 10 H 0.207359 11 C -0.433408 12 H 0.223861 13 C -0.433469 14 H 0.218422 15 H 0.218426 16 H 0.223888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008831 5 C 0.008855 9 C -0.017698 11 C 0.008879 13 C 0.008841 Electronic spatial extent (au): = 569.8203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6430 ZZ= -36.8763 XY= 0.0029 XZ= -2.0278 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3217 ZZ= 2.0884 XY= 0.0029 XZ= -2.0278 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0031 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0127 XXZ= 0.0022 XZZ= 0.0012 YZZ= -0.0062 YYZ= -0.0007 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5550 YYYY= -308.2015 ZZZZ= -86.4949 XXXY= 0.0191 XXXZ= -13.2518 YYYX= 0.0040 YYYZ= 0.0023 ZZZX= -2.6576 ZZZY= 0.0015 XXYY= -111.4793 XXZZ= -73.4492 YYZZ= -68.8187 XXYZ= 0.0025 YYXZ= -4.0274 ZZXY= 0.0022 N-N= 2.317718482133D+02 E-N=-1.001885147295D+03 KE= 2.312274509432D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|SH2313|13-Oct-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,0.6439100006,1.173796 9524,-0.5329909678|H,0.7407305026,1.3499279643,-1.5898981545|C,1.54301 63663,0.3050408551,0.0728308605|H,1.6272975453,0.3093208736,1.14375648 64|C,-0.5722938509,1.4644028516,0.0722637682|H,-1.265720741,2.11227269 51,-0.4348436703|H,2.4618177908,0.0678703479,-0.4344017782|H,-0.614416 7191,1.5369280971,1.1432318697|C,-0.6421193326,-1.1710080885,0.5329683 156|H,-0.7401089754,-1.3467322986,1.5898248911|C,-1.5405775765,-0.3025 765677,-0.0741251753|H,-1.622760843,-0.306430195,-1.1452118444|C,0.574 7766083,-1.4619437942,-0.0708806094|H,1.2682992137,-2.1083195862,0.437 9178126|H,-2.4605567107,-0.0663178494,0.431437037|H,0.6181546216,-1.53 60934474,-1.1416772512||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619 3222|RMSD=8.169e-009|RMSF=2.633e-005|Dipole=-0.0000992,0.0000716,0.000 0156|Quadrupole=0.8879342,-2.7973091,1.9093749,-2.8862746,-0.1898895,- 0.3477229|PG=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:46:03 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6439100006,1.1737969524,-0.5329909678 H,0,0.7407305026,1.3499279643,-1.5898981545 C,0,1.5430163663,0.3050408551,0.0728308605 H,0,1.6272975453,0.3093208736,1.1437564864 C,0,-0.5722938509,1.4644028516,0.0722637682 H,0,-1.265720741,2.1122726951,-0.4348436703 H,0,2.4618177908,0.0678703479,-0.4344017782 H,0,-0.6144167191,1.5369280971,1.1432318697 C,0,-0.6421193326,-1.1710080885,0.5329683156 H,0,-0.7401089754,-1.3467322986,1.5898248911 C,0,-1.5405775765,-0.3025765677,-0.0741251753 H,0,-1.622760843,-0.306430195,-1.1452118444 C,0,0.5747766083,-1.4619437942,-0.0708806094 H,0,1.2682992137,-2.1083195862,0.4379178126 H,0,-2.4605567107,-0.0663178494,0.431437037 H,0,0.6181546216,-1.5360934474,-1.1416772512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.02 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.4562 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.0202 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.4571 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.6308 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1979 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1998 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4902 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8814 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0057 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 101.8745 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 127.3613 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 113.8185 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 96.4315 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 82.2132 calculate D2E/DX2 analytically ! ! A11 A(7,3,13) 100.542 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 119.0005 calculate D2E/DX2 analytically ! ! A13 A(1,5,8) 118.8684 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 101.8336 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 113.8246 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 96.4593 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.196 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 118.2002 calculate D2E/DX2 analytically ! ! A19 A(11,9,13) 120.494 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 101.8363 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 96.4338 calculate D2E/DX2 analytically ! ! A22 A(5,11,15) 100.5857 calculate D2E/DX2 analytically ! ! A23 A(6,11,9) 127.3143 calculate D2E/DX2 analytically ! ! A24 A(6,11,12) 82.2822 calculate D2E/DX2 analytically ! ! A25 A(6,11,15) 87.0665 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 118.8783 calculate D2E/DX2 analytically ! ! A27 A(9,11,15) 119.005 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 113.8192 calculate D2E/DX2 analytically ! ! A29 A(3,13,9) 101.873 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 96.4272 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 119.0032 calculate D2E/DX2 analytically ! ! A32 A(9,13,16) 118.8867 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 113.8208 calculate D2E/DX2 analytically ! ! A34 A(7,14,13) 68.8191 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4399 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.0128 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -91.2772 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,14) -92.4709 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) -35.8555 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,7) 177.7175 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,13) 68.4274 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,14) 67.2337 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) -18.0957 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,8) -164.5026 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) 91.2113 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,6) -177.7999 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,8) 35.7932 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,11) -68.4929 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,9) -54.9034 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,16) 66.4588 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,9) 66.4549 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -172.1829 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -177.8009 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,16) -56.4387 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,9) 55.0604 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,12) -66.2855 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,15) 177.9597 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,9) -66.2824 calculate D2E/DX2 analytically ! ! D25 D(8,5,11,12) 172.3718 calculate D2E/DX2 analytically ! ! D26 D(8,5,11,15) 56.617 calculate D2E/DX2 analytically ! ! D27 D(13,7,14,3) -47.2224 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,5) 91.2236 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,6) 92.3321 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) -164.5156 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,15) -18.0942 calculate D2E/DX2 analytically ! ! D32 D(13,9,11,5) -68.4883 calculate D2E/DX2 analytically ! ! D33 D(13,9,11,6) -67.3799 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,12) 35.7724 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,15) -177.8061 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,3) -91.2904 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 17.9938 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,16) 164.4308 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,3) 68.4207 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,14) 177.7049 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,16) -35.8581 calculate D2E/DX2 analytically ! ! D42 D(9,13,14,7) -131.7897 calculate D2E/DX2 analytically ! ! D43 D(16,13,14,7) 80.1577 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643910 1.173797 -0.532991 2 1 0 0.740731 1.349928 -1.589898 3 6 0 1.543016 0.305041 0.072831 4 1 0 1.627298 0.309321 1.143756 5 6 0 -0.572294 1.464403 0.072264 6 1 0 -1.265721 2.112273 -0.434844 7 1 0 2.461818 0.067870 -0.434402 8 1 0 -0.614417 1.536928 1.143232 9 6 0 -0.642119 -1.171008 0.532968 10 1 0 -0.740109 -1.346732 1.589825 11 6 0 -1.540578 -0.302577 -0.074125 12 1 0 -1.622761 -0.306430 -1.145212 13 6 0 0.574777 -1.461944 -0.070881 14 1 0 1.268299 -2.108320 0.437918 15 1 0 -2.460557 -0.066318 0.431437 16 1 0 0.618155 -1.536093 -1.141677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389298 2.121348 0.000000 4 H 2.127405 3.056425 1.074245 0.000000 5 C 1.389222 2.121301 2.412189 2.705645 0.000000 6 H 2.130037 2.437451 3.378287 3.756617 1.075981 7 H 2.130160 2.437414 1.075979 1.801473 3.378290 8 H 2.127198 3.056369 2.705147 2.555837 1.074247 9 C 2.878932 3.574067 2.676801 2.777533 2.676288 10 H 3.574202 4.424421 3.200357 2.923372 3.199005 11 C 2.676233 3.198860 3.146323 3.448636 2.020203 12 H 2.775551 2.920164 3.446690 4.022612 2.391982 13 C 2.676837 3.200247 2.019994 2.391761 3.146389 14 H 3.479197 4.043494 2.456230 2.544027 4.035571 15 H 3.479327 4.042250 4.036719 4.166420 2.457163 16 H 2.777529 2.923191 2.391689 3.105983 3.448739 6 7 8 9 10 6 H 0.000000 7 H 4.251367 0.000000 8 H 1.801538 3.756365 0.000000 9 C 3.479292 3.479231 2.775988 0.000000 10 H 4.042309 4.043628 2.920743 1.075838 0.000000 11 C 2.457064 4.035616 2.392386 1.389231 2.121259 12 H 2.546021 4.162828 3.106719 2.127308 3.056424 13 C 4.036697 2.456299 3.446953 1.389285 2.121353 14 H 4.999637 2.630823 4.162922 2.130091 2.437336 15 H 2.631413 4.999745 2.546622 2.130109 2.437471 16 H 4.166434 2.544019 4.022873 2.127443 3.056443 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 C 2.412233 2.705286 0.000000 14 H 3.378267 3.756505 1.075942 0.000000 15 H 1.075999 1.801493 3.378364 4.251374 0.000000 16 H 2.705800 2.556127 1.074237 1.801458 3.756780 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 1.412429 -0.000164 -0.277628 2 1 0 1.804628 0.000292 -1.279441 3 6 0 0.976561 -1.206494 0.256167 4 1 0 0.822821 -1.279146 1.316869 5 6 0 0.977136 1.205695 0.257498 6 1 0 1.301545 2.125455 -0.196962 7 1 0 1.299420 -2.125911 -0.200084 8 1 0 0.822525 1.276691 1.318188 9 6 0 -1.412460 0.000729 0.277576 10 1 0 -1.804850 0.001493 1.279302 11 6 0 -0.976331 1.206335 -0.257464 12 1 0 -0.821203 1.277352 -1.318071 13 6 0 -0.977383 -1.205897 -0.256161 14 1 0 -1.300770 -2.125024 0.200212 15 1 0 -1.300225 2.126348 0.196894 16 1 0 -0.823611 -1.278774 -1.316834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911044 4.0344694 2.4720507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7718482133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322201 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.40D-11 1.47D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-12 4.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-14 7.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.42D-16 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16998 -11.16990 -11.16969 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03224 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65472 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50798 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47900 -0.33716 -0.28101 Alpha virt. eigenvalues -- 0.14412 0.20688 0.28000 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34116 0.37757 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57352 0.88006 0.88849 0.89374 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98262 1.06955 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09163 1.12136 1.14695 1.20030 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40629 1.41961 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48852 1.61272 1.62740 1.67700 Alpha virt. eigenvalues -- 1.77740 1.95864 2.00058 2.28250 2.30832 Alpha virt. eigenvalues -- 2.75446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303912 0.407703 0.438432 -0.049704 0.438433 -0.044491 2 H 0.407703 0.468678 -0.042357 0.002272 -0.042366 -0.002377 3 C 0.438432 -0.042357 5.373369 0.397097 -0.112920 0.003388 4 H -0.049704 0.002272 0.397097 0.474360 0.000555 -0.000042 5 C 0.438433 -0.042366 -0.112920 0.000555 5.373346 0.387644 6 H -0.044491 -0.002377 0.003388 -0.000042 0.387644 0.471739 7 H -0.044485 -0.002378 0.387631 -0.024077 0.003388 -0.000062 8 H -0.049742 0.002274 0.000557 0.001855 0.397101 -0.024062 9 C -0.052676 0.000009 -0.055820 -0.006387 -0.055882 0.001084 10 H 0.000010 0.000004 0.000223 0.000395 0.000210 -0.000016 11 C -0.055895 0.000211 -0.018462 0.000460 0.093310 -0.010556 12 H -0.006411 0.000399 0.000463 -0.000005 -0.021035 -0.000561 13 C -0.055819 0.000222 0.093279 -0.021034 -0.018462 0.000187 14 H 0.001088 -0.000016 -0.010577 -0.000567 0.000187 0.000000 15 H 0.001084 -0.000016 0.000187 -0.000011 -0.010548 -0.000293 16 H -0.006389 0.000395 -0.021037 0.000960 0.000460 -0.000011 7 8 9 10 11 12 1 C -0.044485 -0.049742 -0.052676 0.000010 -0.055895 -0.006411 2 H -0.002378 0.002274 0.000009 0.000004 0.000211 0.000399 3 C 0.387631 0.000557 -0.055820 0.000223 -0.018462 0.000463 4 H -0.024077 0.001855 -0.006387 0.000395 0.000460 -0.000005 5 C 0.003388 0.397101 -0.055882 0.000210 0.093310 -0.021035 6 H -0.000062 -0.024062 0.001084 -0.000016 -0.010556 -0.000561 7 H 0.471808 -0.000042 0.001087 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474380 -0.006405 0.000399 -0.021009 0.000960 9 C 0.001087 -0.006405 5.303861 0.407706 0.438442 -0.049726 10 H -0.000016 0.000399 0.407706 0.468657 -0.042369 0.002274 11 C 0.000187 -0.021009 0.438442 -0.042369 5.373301 0.397101 12 H -0.000011 0.000960 -0.049726 0.002274 0.397101 0.474387 13 C -0.010580 0.000462 0.438434 -0.042351 -0.112898 0.000562 14 H -0.000294 -0.000011 -0.044495 -0.002378 0.003388 -0.000042 15 H 0.000000 -0.000560 -0.044481 -0.002377 0.387643 -0.024068 16 H -0.000567 -0.000005 -0.049694 0.002271 0.000555 0.001853 13 14 15 16 1 C -0.055819 0.001088 0.001084 -0.006389 2 H 0.000222 -0.000016 -0.000016 0.000395 3 C 0.093279 -0.010577 0.000187 -0.021037 4 H -0.021034 -0.000567 -0.000011 0.000960 5 C -0.018462 0.000187 -0.010548 0.000460 6 H 0.000187 0.000000 -0.000293 -0.000011 7 H -0.010580 -0.000294 0.000000 -0.000567 8 H 0.000462 -0.000011 -0.000560 -0.000005 9 C 0.438434 -0.044495 -0.044481 -0.049694 10 H -0.042351 -0.002378 -0.002377 0.002271 11 C -0.112898 0.003388 0.387643 0.000555 12 H 0.000562 -0.000042 -0.024068 0.001853 13 C 5.373343 0.387633 0.003387 0.397104 14 H 0.387633 0.471800 -0.000062 -0.024075 15 H 0.003387 -0.000062 0.471731 -0.000042 16 H 0.397104 -0.024075 -0.000042 0.474335 Mulliken charges: 1 1 C -0.225050 2 H 0.207343 3 C -0.433453 4 H 0.223873 5 C -0.433421 6 H 0.218429 7 H 0.218411 8 H 0.223847 9 C -0.225057 10 H 0.207359 11 C -0.433408 12 H 0.223861 13 C -0.433469 14 H 0.218422 15 H 0.218426 16 H 0.223888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017707 3 C 0.008831 5 C 0.008855 9 C -0.017698 11 C 0.008879 13 C 0.008841 APT charges: 1 1 C -0.212521 2 H 0.027473 3 C 0.084196 4 H -0.009694 5 C 0.084232 6 H 0.018048 7 H 0.017986 8 H -0.009733 9 C -0.212479 10 H 0.027477 11 C 0.084207 12 H -0.009725 13 C 0.084152 14 H 0.017999 15 H 0.018059 16 H -0.009677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185048 3 C 0.092488 5 C 0.092548 9 C -0.185002 11 C 0.092541 13 C 0.092473 Electronic spatial extent (au): = 569.8203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6430 ZZ= -36.8763 XY= 0.0029 XZ= -2.0278 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3217 ZZ= 2.0884 XY= 0.0029 XZ= -2.0278 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0031 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0127 XXZ= 0.0022 XZZ= 0.0012 YZZ= -0.0062 YYZ= -0.0007 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5550 YYYY= -308.2015 ZZZZ= -86.4949 XXXY= 0.0191 XXXZ= -13.2518 YYYX= 0.0040 YYYZ= 0.0023 ZZZX= -2.6576 ZZZY= 0.0015 XXYY= -111.4793 XXZZ= -73.4492 YYZZ= -68.8187 XXYZ= 0.0025 YYXZ= -4.0274 ZZXY= 0.0022 N-N= 2.317718482133D+02 E-N=-1.001885147269D+03 KE= 2.312274509287D+02 Exact polarizability: 64.159 0.002 70.929 -5.808 0.002 49.758 Approx polarizability: 63.869 0.002 69.177 -7.403 0.002 45.872 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 --- -817.9307 -5.8682 -4.3262 -3.6426 -0.0002 -0.0002 Low frequencies --- 0.0003 209.4678 396.2427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0492315 2.5572127 0.4524956 Diagonal vibrational hyperpolarizability: -0.0149943 -0.0690800 -0.0008111 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 -- -817.9307 209.4678 396.2427 Red. masses -- 9.8831 2.2188 6.7686 Frc consts -- 3.8956 0.0574 0.6261 IR Inten -- 5.8669 1.5766 0.0000 Raman Activ -- 0.0001 0.0000 16.8788 Depolar (P) -- 0.5617 0.3422 0.3848 Depolar (U) -- 0.7193 0.5100 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.24 -0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.3016 422.0723 497.0848 Red. masses -- 4.3757 1.9981 1.8037 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0007 6.3552 0.0000 Raman Activ -- 17.2085 0.0022 3.8811 Depolar (P) -- 0.7500 0.7497 0.5419 Depolar (U) -- 0.8571 0.8569 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.03 -0.28 7 1 -0.16 0.14 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.03 0.28 16 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1709 574.9092 876.2845 Red. masses -- 1.5773 2.6377 1.6021 Frc consts -- 0.2592 0.5137 0.7248 IR Inten -- 1.2923 0.0000 171.0511 Raman Activ -- 0.0000 36.2367 0.0530 Depolar (P) -- 0.7499 0.7495 0.7230 Depolar (U) -- 0.8571 0.8568 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.16 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.34 -0.03 -0.10 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.36 0.00 -0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.13 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.13 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 10 11 12 A A A Frequencies -- 876.6777 905.4218 909.7424 Red. masses -- 1.3923 1.1816 1.1449 Frc consts -- 0.6305 0.5707 0.5583 IR Inten -- 0.9328 30.1752 0.0015 Raman Activ -- 9.6940 0.0003 0.7395 Depolar (P) -- 0.7222 0.6652 0.7500 Depolar (U) -- 0.8387 0.7989 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 4 1 -0.15 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 5 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 6 1 0.33 0.02 0.16 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 7 1 0.33 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 9 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 12 1 0.12 -0.05 0.03 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 -0.28 -0.02 -0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 15 1 -0.28 0.02 -0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 16 1 0.13 0.05 0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2263 1087.2095 1097.1385 Red. masses -- 1.2974 1.9464 1.2727 Frc consts -- 0.7941 1.3555 0.9026 IR Inten -- 3.4734 0.0000 38.3392 Raman Activ -- 0.0001 36.4556 0.0001 Depolar (P) -- 0.2473 0.1285 0.4813 Depolar (U) -- 0.3965 0.2277 0.6498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 5 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 6 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 7 1 -0.01 0.15 -0.22 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.01 0.15 0.22 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 15 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4883 1135.3542 1137.4522 Red. masses -- 1.0523 1.7036 1.0262 Frc consts -- 0.7605 1.2939 0.7823 IR Inten -- 0.0000 4.2500 2.7790 Raman Activ -- 3.5639 0.0000 0.0000 Depolar (P) -- 0.7500 0.5625 0.6067 Depolar (U) -- 0.8571 0.7200 0.7552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.26 -0.16 -0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 15 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9856 1222.0625 1247.4920 Red. masses -- 1.2574 1.1710 1.2330 Frc consts -- 1.0054 1.0304 1.1305 IR Inten -- 0.0001 0.0000 0.0000 Raman Activ -- 20.9819 12.6689 7.7033 Depolar (P) -- 0.6646 0.0866 0.7500 Depolar (U) -- 0.7985 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 5 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 6 1 0.40 -0.20 0.00 0.03 -0.02 -0.01 -0.34 0.07 -0.09 7 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 8 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 -0.16 0.00 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 13 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 15 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 16 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.3091 1367.8148 1391.5490 Red. masses -- 1.3421 1.4591 1.8714 Frc consts -- 1.2700 1.6083 2.1351 IR Inten -- 6.2263 2.9257 0.0000 Raman Activ -- 0.0001 0.0001 23.8978 Depolar (P) -- 0.7499 0.6375 0.2109 Depolar (U) -- 0.8571 0.7786 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8318 1414.4403 1575.2163 Red. masses -- 1.3653 1.9615 1.4008 Frc consts -- 1.6035 2.3121 2.0479 IR Inten -- 0.0002 1.1717 4.9036 Raman Activ -- 26.0870 0.0049 0.0000 Depolar (P) -- 0.7500 0.7468 0.7346 Depolar (U) -- 0.8571 0.8550 0.8470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.08 0.20 -0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 5 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9535 1677.7006 1679.4447 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8904 2.3754 2.0328 IR Inten -- 0.0000 0.2001 11.5226 Raman Activ -- 18.3039 0.0015 0.0002 Depolar (P) -- 0.7500 0.7500 0.7483 Depolar (U) -- 0.8571 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 4 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 5 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 0.08 0.26 -0.01 -0.11 -0.34 0.03 -0.07 -0.32 0.05 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.01 0.11 -0.33 -0.03 -0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6938 1731.9972 3299.2685 Red. masses -- 1.2186 2.5176 1.0604 Frc consts -- 2.0281 4.4497 6.8005 IR Inten -- 0.0001 0.0000 18.6648 Raman Activ -- 18.7630 3.3134 1.0249 Depolar (P) -- 0.7470 0.7500 0.7450 Depolar (U) -- 0.8552 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.21 5 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 6 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.12 0.36 -0.19 7 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.09 -0.28 -0.14 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 12 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.30 13 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 14 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.09 0.27 -0.14 15 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.12 -0.36 -0.19 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.20 34 35 36 A A A Frequencies -- 3299.7599 3304.0837 3306.1199 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7930 6.8396 6.8077 IR Inten -- 0.3928 0.0597 42.0759 Raman Activ -- 47.5766 148.8213 0.1879 Depolar (P) -- 0.7492 0.2682 0.3358 Depolar (U) -- 0.8566 0.4229 0.5028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.02 0.00 0.04 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 4 1 -0.06 -0.02 0.36 -0.04 -0.01 0.21 0.06 0.02 -0.34 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 -0.09 -0.27 0.14 0.11 0.31 -0.16 0.11 0.30 -0.16 7 1 0.13 -0.37 -0.19 0.10 -0.27 -0.14 -0.11 0.31 0.16 8 1 0.05 -0.01 -0.28 -0.04 0.01 0.24 -0.05 0.01 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 -0.01 0.00 0.02 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.05 0.01 -0.28 0.04 0.01 -0.24 0.05 0.01 -0.33 13 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 14 1 0.12 0.35 -0.19 -0.10 -0.29 0.15 0.11 0.32 -0.17 15 1 -0.09 0.27 0.14 -0.11 0.30 0.16 -0.10 0.30 0.16 16 1 -0.06 0.02 0.35 0.04 -0.01 -0.23 -0.06 0.02 0.35 37 38 39 A A A Frequencies -- 3316.9537 3319.5271 3372.5540 Red. masses -- 1.0878 1.0836 1.1146 Frc consts -- 7.0512 7.0354 7.4696 IR Inten -- 26.5127 0.0095 6.2995 Raman Activ -- 0.1159 319.7530 0.0122 Depolar (P) -- 0.1309 0.1417 0.7029 Depolar (U) -- 0.2315 0.2482 0.8255 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.59 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 6 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 7 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 -0.06 0.03 0.35 40 41 42 A A A Frequencies -- 3378.1733 3378.5551 3383.0591 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4939 7.4895 7.4998 IR Inten -- 0.0014 0.0128 43.2199 Raman Activ -- 123.8039 94.4383 0.0343 Depolar (P) -- 0.6451 0.7444 0.7206 Depolar (U) -- 0.7843 0.8535 0.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 -0.01 0.00 0.03 0.06 0.00 -0.16 3 6 0.01 -0.03 -0.05 -0.01 0.02 0.03 -0.01 0.02 0.04 4 1 -0.07 -0.03 0.42 0.04 0.02 -0.29 0.06 0.03 -0.36 5 6 0.01 0.02 -0.03 0.02 0.02 -0.05 -0.01 -0.02 0.04 6 1 -0.08 -0.23 0.11 -0.11 -0.33 0.16 0.09 0.26 -0.13 7 1 -0.11 0.33 0.16 0.07 -0.21 -0.10 0.09 -0.27 -0.13 8 1 -0.05 0.02 0.27 -0.07 0.03 0.44 0.06 -0.03 -0.36 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.15 0.01 0.00 -0.03 0.06 0.00 -0.16 11 6 -0.01 0.03 0.05 0.01 -0.02 -0.04 -0.01 0.02 0.04 12 1 0.07 0.03 -0.41 -0.05 -0.02 0.31 0.06 0.03 -0.36 13 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 -0.01 -0.02 0.04 14 1 0.08 0.23 -0.11 0.11 0.33 -0.16 0.09 0.28 -0.13 15 1 0.11 -0.33 -0.16 -0.08 0.23 0.11 0.09 -0.26 -0.13 16 1 0.05 -0.02 -0.27 0.07 -0.03 -0.43 0.06 -0.03 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.09522 447.33050 730.05834 X 0.99990 0.00020 -0.01384 Y -0.00020 1.00000 0.00000 Z 0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19362 0.11864 Rotational constants (GHZ): 4.59110 4.03447 2.47205 1 imaginary frequencies ignored. Zero-point vibrational energy 400723.8 (Joules/Mol) 95.77529 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.38 570.10 603.28 607.27 715.19 (Kelvin) 759.92 827.17 1260.78 1261.34 1302.70 1308.91 1466.44 1564.25 1578.54 1593.43 1633.52 1636.54 1676.15 1758.27 1794.86 1823.37 1967.98 2002.13 2031.31 2035.06 2266.38 2310.61 2413.83 2416.34 2418.14 2491.95 4746.91 4747.61 4753.83 4756.76 4772.35 4776.05 4852.35 4860.43 4860.98 4867.46 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157987 Thermal correction to Enthalpy= 0.158931 Thermal correction to Gibbs Free Energy= 0.124122 Sum of electronic and zero-point Energies= -231.466695 Sum of electronic and thermal Energies= -231.461336 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.846 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.361 14.885 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.808902D-57 -57.092104 -131.459428 Total V=0 0.129296D+14 13.111587 30.190544 Vib (Bot) 0.215779D-69 -69.665990 -160.411870 Vib (Bot) 1 0.948397D+00 -0.023010 -0.052982 Vib (Bot) 2 0.451050D+00 -0.345776 -0.796178 Vib (Bot) 3 0.418990D+00 -0.377797 -0.869909 Vib (Bot) 4 0.415358D+00 -0.381578 -0.878615 Vib (Bot) 5 0.331489D+00 -0.479532 -1.104162 Vib (Bot) 6 0.303313D+00 -0.518109 -1.192989 Vib (Bot) 7 0.266404D+00 -0.574459 -1.322740 Vib (V=0) 0.344906D+01 0.537701 1.238102 Vib (V=0) 1 0.157213D+01 0.196488 0.452430 Vib (V=0) 2 0.117338D+01 0.069440 0.159892 Vib (V=0) 3 0.115234D+01 0.061582 0.141798 Vib (V=0) 4 0.115002D+01 0.060704 0.139777 Vib (V=0) 5 0.109990D+01 0.041355 0.095223 Vib (V=0) 6 0.108481D+01 0.035352 0.081402 Vib (V=0) 7 0.106654D+01 0.027978 0.064423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128259D+06 5.108088 11.761808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067973 -0.000000786 0.000032509 2 1 -0.000015120 -0.000020506 -0.000000600 3 6 0.000009993 -0.000022320 -0.000010493 4 1 -0.000008718 0.000013959 -0.000003855 5 6 0.000001485 0.000064139 -0.000017531 6 1 -0.000025963 -0.000001986 0.000006588 7 1 0.000032215 0.000041205 0.000010479 8 1 -0.000020736 -0.000001770 -0.000008715 9 6 0.000000864 -0.000050289 -0.000046835 10 1 0.000014440 0.000021970 0.000007371 11 6 -0.000051663 -0.000004577 0.000020069 12 1 -0.000011710 -0.000018058 0.000006952 13 6 0.000026052 0.000037447 0.000008723 14 1 -0.000001640 -0.000072952 -0.000003702 15 1 0.000005205 0.000017957 -0.000001776 16 1 -0.000022675 -0.000003435 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072952 RMS 0.000026327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049741 RMS 0.000013376 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05420 0.00545 0.01042 0.01094 0.01252 Eigenvalues --- 0.01556 0.02045 0.02552 0.02683 0.02985 Eigenvalues --- 0.03441 0.04266 0.04834 0.05229 0.05711 Eigenvalues --- 0.06252 0.06404 0.06700 0.07357 0.07597 Eigenvalues --- 0.08285 0.09272 0.10147 0.11738 0.13882 Eigenvalues --- 0.14556 0.15358 0.16431 0.34184 0.35018 Eigenvalues --- 0.36487 0.36686 0.38862 0.38933 0.39172 Eigenvalues --- 0.39533 0.39580 0.39680 0.39745 0.45926 Eigenvalues --- 0.51519 0.54400 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D12 1 -0.46299 0.42076 -0.23463 0.21598 -0.17759 D9 D40 D37 D42 R3 1 -0.17416 -0.16452 -0.14970 0.14486 0.14164 Angle between quadratic step and forces= 56.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092505 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62539 0.00001 0.00000 -0.00006 -0.00006 2.62534 R3 2.62525 0.00005 0.00000 0.00009 0.00009 2.62534 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R6 3.81724 0.00001 0.00000 0.00083 0.00083 3.81806 R7 4.64160 0.00002 0.00000 0.00170 0.00170 4.64331 R8 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R9 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 3.81763 0.00003 0.00000 0.00043 0.00043 3.81806 R11 4.64318 0.00000 0.00000 0.00013 0.00013 4.64331 R12 4.97154 0.00003 0.00000 0.00163 0.00163 4.97316 R13 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.62527 0.00003 0.00000 0.00007 0.00007 2.62534 R15 2.62537 0.00002 0.00000 -0.00003 -0.00003 2.62534 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03324 0.00002 0.00000 0.00009 0.00009 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A2 2.06298 -0.00001 0.00000 -0.00015 -0.00015 2.06283 A3 2.10295 0.00002 0.00000 0.00019 0.00019 2.10314 A4 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A5 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A6 1.77805 -0.00001 0.00000 -0.00042 -0.00042 1.77762 A7 2.22287 -0.00001 0.00000 -0.00060 -0.00060 2.22228 A8 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A9 1.68305 0.00001 0.00000 0.00011 0.00011 1.68316 A10 1.43489 0.00001 0.00000 0.00079 0.00079 1.43568 A11 1.75479 0.00001 0.00000 0.00050 0.00050 1.75528 A12 2.07695 0.00003 0.00000 0.00012 0.00012 2.07708 A13 2.07465 -0.00001 0.00000 0.00010 0.00010 2.07474 A14 1.77733 0.00000 0.00000 0.00029 0.00029 1.77762 A15 1.98661 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A16 1.68353 -0.00001 0.00000 -0.00037 -0.00037 1.68316 A17 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A18 2.06298 -0.00001 0.00000 -0.00015 -0.00015 2.06283 A19 2.10302 0.00002 0.00000 0.00012 0.00012 2.10314 A20 1.77738 -0.00001 0.00000 0.00024 0.00024 1.77762 A21 1.68309 0.00001 0.00000 0.00007 0.00007 1.68316 A22 1.75555 -0.00001 0.00000 -0.00027 -0.00027 1.75528 A23 2.22205 0.00000 0.00000 0.00023 0.00022 2.22228 A24 1.43610 0.00001 0.00000 -0.00041 -0.00041 1.43569 A25 1.51960 -0.00001 0.00000 0.00021 0.00021 1.51981 A26 2.07482 -0.00002 0.00000 -0.00007 -0.00007 2.07474 A27 2.07703 0.00002 0.00000 0.00004 0.00005 2.07707 A28 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A29 1.77802 0.00000 0.00000 -0.00040 -0.00040 1.77762 A30 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A31 2.07700 0.00001 0.00000 0.00008 0.00008 2.07708 A32 2.07497 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A33 1.98655 -0.00001 0.00000 -0.00003 -0.00004 1.98651 A34 1.20112 0.00001 0.00000 0.00004 0.00004 1.20116 D1 2.87002 0.00001 0.00000 0.00102 0.00102 2.87103 D2 0.31438 0.00002 0.00000 0.00118 0.00118 0.31556 D3 -1.59309 0.00001 0.00000 0.00084 0.00084 -1.59224 D4 -1.61392 0.00001 0.00000 0.00162 0.00162 -1.61230 D5 -0.62580 0.00000 0.00000 0.00076 0.00076 -0.62503 D6 3.10175 0.00001 0.00000 0.00093 0.00093 3.10268 D7 1.19428 0.00000 0.00000 0.00059 0.00059 1.19487 D8 1.17345 0.00000 0.00000 0.00137 0.00137 1.17482 D9 -0.31583 0.00001 0.00000 0.00026 0.00026 -0.31557 D10 -2.87111 -0.00001 0.00000 0.00008 0.00008 -2.87104 D11 1.59194 0.00000 0.00000 0.00031 0.00031 1.59224 D12 -3.10319 0.00002 0.00000 0.00051 0.00051 -3.10268 D13 0.62471 0.00000 0.00000 0.00032 0.00032 0.62503 D14 -1.19543 0.00001 0.00000 0.00055 0.00055 -1.19488 D15 -0.95825 0.00000 0.00000 -0.00125 -0.00125 -0.95950 D16 1.15992 0.00000 0.00000 -0.00153 -0.00153 1.15839 D17 1.15986 -0.00001 0.00000 -0.00146 -0.00146 1.15839 D18 -3.00516 -0.00001 0.00000 -0.00174 -0.00174 -3.00690 D19 -3.10321 0.00000 0.00000 -0.00132 -0.00132 -3.10453 D20 -0.98504 -0.00001 0.00000 -0.00160 -0.00160 -0.98664 D21 0.96099 -0.00003 0.00000 -0.00148 -0.00148 0.95950 D22 -1.15690 -0.00001 0.00000 -0.00149 -0.00149 -1.15839 D23 3.10598 -0.00001 0.00000 -0.00145 -0.00145 3.10454 D24 -1.15685 -0.00002 0.00000 -0.00155 -0.00155 -1.15839 D25 3.00846 -0.00001 0.00000 -0.00156 -0.00156 3.00690 D26 0.98815 0.00000 0.00000 -0.00151 -0.00151 0.98664 D27 -0.82419 0.00001 0.00000 0.00133 0.00133 -0.82285 D28 1.59215 0.00000 0.00000 0.00009 0.00009 1.59224 D29 1.61150 0.00000 0.00000 0.00080 0.00080 1.61230 D30 -2.87134 0.00000 0.00000 0.00030 0.00030 -2.87104 D31 -0.31580 0.00000 0.00000 0.00024 0.00024 -0.31557 D32 -1.19535 0.00001 0.00000 0.00047 0.00047 -1.19488 D33 -1.17600 0.00001 0.00000 0.00118 0.00118 -1.17482 D34 0.62435 0.00001 0.00000 0.00068 0.00068 0.62503 D35 -3.10330 0.00001 0.00000 0.00062 0.00062 -3.10268 D36 -1.59332 0.00002 0.00000 0.00107 0.00107 -1.59224 D37 0.31405 0.00002 0.00000 0.00151 0.00151 0.31556 D38 2.86986 0.00001 0.00000 0.00118 0.00118 2.87103 D39 1.19417 0.00001 0.00000 0.00071 0.00071 1.19487 D40 3.10154 0.00001 0.00000 0.00115 0.00115 3.10268 D41 -0.62584 0.00000 0.00000 0.00081 0.00081 -0.62503 D42 -2.30016 0.00000 0.00000 0.00060 0.00060 -2.29956 D43 1.39902 0.00002 0.00000 0.00099 0.00099 1.40001 Item Value Threshold Converged? 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NY Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:46:13 2015.