Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7032. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g uess_lh2313_modredundant.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=(modredundant,noeigen) freq hf/3-21g geom=connectivity ------------------------------------------------------------ 1/11=1,18=120,19=15,38=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=1/1,2,3; 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; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- chair_ts_guess_lh2313_modredundant ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06931 -1.41512 -0.60588 H 0.01296 -2.40611 -0.19599 C 1.1047 -0.7204 -0.86424 H 2.06555 -1.15217 -0.66386 H 1.08376 0.27255 -1.27288 C -1.34303 -0.91425 -0.84132 H -2.21977 -1.4919 -0.62355 H -1.48628 0.06899 -1.24881 C -0.16097 1.13014 0.63486 H -0.28251 2.0804 0.14591 C 1.12959 0.71539 0.9351 H 1.98186 1.31823 0.69008 H 1.31155 -0.22424 1.42228 C -1.30533 0.3983 0.92384 H -2.28109 0.76341 0.67016 H -1.24504 -0.55716 1.41046 Add virtual bond connecting atoms C11 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.26D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H8 Dist= 4.17D+00. Add virtual bond connecting atoms H15 and H8 Dist= 4.14D+00. The following ModRedundant input section has been read: B 6 14 F B 3 11 F 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) 1.3884 estimate D2E/DX2 ! ! R3 R(1,6) 1.3888 estimate D2E/DX2 ! ! R4 R(3,4) 1.0723 estimate D2E/DX2 ! ! R5 R(3,5) 1.0739 estimate D2E/DX2 ! ! R6 R(3,11) 2.3021 Frozen ! ! R7 R(5,11) 2.2524 estimate D2E/DX2 ! ! R8 R(6,7) 1.0723 estimate D2E/DX2 ! ! R9 R(6,8) 1.0739 estimate D2E/DX2 ! ! R10 R(6,14) 2.2 Frozen ! ! R11 R(8,14) 2.2049 estimate D2E/DX2 ! ! R12 R(8,15) 2.1901 estimate D2E/DX2 ! ! R13 R(9,10) 1.0756 estimate D2E/DX2 ! ! R14 R(9,11) 1.3884 estimate D2E/DX2 ! ! R15 R(9,14) 1.3888 estimate D2E/DX2 ! ! R16 R(11,12) 1.0723 estimate D2E/DX2 ! ! R17 R(11,13) 1.0739 estimate D2E/DX2 ! ! R18 R(14,15) 1.0723 estimate D2E/DX2 ! ! R19 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8567 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8437 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.2996 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4289 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1273 estimate D2E/DX2 ! ! A6 A(1,3,11) 100.1233 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.4438 estimate D2E/DX2 ! ! A8 A(4,3,11) 95.4735 estimate D2E/DX2 ! ! A9 A(1,6,7) 121.4119 estimate D2E/DX2 ! ! A10 A(1,6,8) 121.1226 estimate D2E/DX2 ! ! A11 A(1,6,14) 93.6367 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.4654 estimate D2E/DX2 ! ! A13 A(7,6,14) 99.9314 estimate D2E/DX2 ! ! A14 A(6,8,15) 90.3575 estimate D2E/DX2 ! ! A15 A(10,9,11) 117.8567 estimate D2E/DX2 ! ! A16 A(10,9,14) 117.8437 estimate D2E/DX2 ! ! A17 A(11,9,14) 124.2996 estimate D2E/DX2 ! ! A18 A(3,11,9) 90.415 estimate D2E/DX2 ! ! A19 A(3,11,12) 100.4064 estimate D2E/DX2 ! ! A20 A(3,11,13) 79.089 estimate D2E/DX2 ! ! A21 A(5,11,9) 80.0865 estimate D2E/DX2 ! ! A22 A(5,11,12) 84.4173 estimate D2E/DX2 ! ! A23 A(5,11,13) 106.0286 estimate D2E/DX2 ! ! A24 A(9,11,12) 121.4289 estimate D2E/DX2 ! ! A25 A(9,11,13) 121.1273 estimate D2E/DX2 ! ! A26 A(12,11,13) 117.4438 estimate D2E/DX2 ! ! A27 A(6,14,9) 99.2982 estimate D2E/DX2 ! ! A28 A(6,14,15) 89.8702 estimate D2E/DX2 ! ! A29 A(6,14,16) 80.4284 estimate D2E/DX2 ! ! A30 A(8,14,9) 86.6346 estimate D2E/DX2 ! ! A31 A(8,14,16) 108.5553 estimate D2E/DX2 ! ! A32 A(9,14,15) 121.4119 estimate D2E/DX2 ! ! A33 A(9,14,16) 121.1226 estimate D2E/DX2 ! ! A34 A(15,14,16) 117.4654 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9648 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -102.8675 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.9652 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0025 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 77.0998 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.004 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9651 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 103.9678 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -179.9632 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -0.0022 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -75.9994 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -52.6266 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -174.7338 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 69.0468 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -175.9402 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 61.9526 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -54.2669 estimate D2E/DX2 ! ! D19 D(1,6,8,15) -110.1886 estimate D2E/DX2 ! ! D20 D(7,6,8,15) 69.774 estimate D2E/DX2 ! ! D21 D(1,6,14,9) 56.7036 estimate D2E/DX2 ! ! D22 D(1,6,14,15) 178.5577 estimate D2E/DX2 ! ! D23 D(1,6,14,16) -63.5308 estimate D2E/DX2 ! ! D24 D(7,6,14,9) 179.4767 estimate D2E/DX2 ! ! D25 D(7,6,14,15) -58.6693 estimate D2E/DX2 ! ! D26 D(7,6,14,16) 59.2423 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -119.3691 estimate D2E/DX2 ! ! D28 D(10,9,11,3) -102.4831 estimate D2E/DX2 ! ! D29 D(10,9,11,5) -77.1438 estimate D2E/DX2 ! ! D30 D(10,9,11,12) -0.002 estimate D2E/DX2 ! ! D31 D(10,9,11,13) -179.9648 estimate D2E/DX2 ! ! D32 D(14,9,11,3) 77.4841 estimate D2E/DX2 ! ! D33 D(14,9,11,5) 102.8235 estimate D2E/DX2 ! ! D34 D(14,9,11,12) 179.9652 estimate D2E/DX2 ! ! D35 D(14,9,11,13) 0.0025 estimate D2E/DX2 ! ! D36 D(10,9,14,6) 95.5874 estimate D2E/DX2 ! ! D37 D(10,9,14,8) 70.2793 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 0.004 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 179.9651 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -84.3798 estimate D2E/DX2 ! ! D41 D(11,9,14,8) -109.688 estimate D2E/DX2 ! ! D42 D(11,9,14,15) -179.9632 estimate D2E/DX2 ! ! D43 D(11,9,14,16) -0.0022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069313 -1.415122 -0.605878 2 1 0 0.012958 -2.406110 -0.195994 3 6 0 1.104705 -0.720399 -0.864244 4 1 0 2.065550 -1.152172 -0.663861 5 1 0 1.083756 0.272547 -1.272880 6 6 0 -1.343029 -0.914254 -0.841322 7 1 0 -2.219766 -1.491903 -0.623553 8 1 0 -1.486284 0.068992 -1.248812 9 6 0 -0.160968 1.130144 0.634863 10 1 0 -0.282508 2.080399 0.145912 11 6 0 1.129593 0.715392 0.935099 12 1 0 1.981861 1.318228 0.690083 13 1 0 1.311546 -0.224240 1.422283 14 6 0 -1.305326 0.398299 0.923836 15 1 0 -2.281090 0.763406 0.670161 16 1 0 -1.245042 -0.557164 1.410456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151777 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455505 3.421477 2.735694 7 H 2.151896 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.833058 3.636710 2.696991 3.442823 2.433988 10 H 3.581802 4.509208 3.284699 4.076595 2.673570 11 C 2.889823 3.502859 2.302120 2.630681 2.252418 12 H 3.654864 4.304928 2.709491 2.818341 2.398597 13 H 2.727344 3.010931 2.348865 2.404491 2.750017 14 C 2.675117 3.294935 3.202650 4.035783 3.247936 15 H 3.356519 4.007332 4.002460 4.933795 3.916445 16 H 2.486772 2.753515 3.274479 3.951815 3.648563 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 9 C 2.784951 3.563340 2.535890 0.000000 10 H 3.326753 4.135987 2.727653 1.075560 0.000000 11 C 3.453299 4.303459 3.468445 1.388420 2.116622 12 H 4.287665 5.222657 4.165085 2.151777 2.450386 13 H 3.556233 4.273474 3.879251 2.150043 3.079203 14 C 2.200000 2.608348 2.204901 1.388760 2.116785 15 H 2.445217 2.600746 2.190065 2.151896 2.450232 16 H 2.282021 2.441520 2.742623 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455505 3.421477 2.735694 0.000000 15 H 3.421294 4.298950 3.801074 1.072273 0.000000 16 H 2.735736 3.801175 2.578200 1.073938 1.834486 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 1.258918 0.622437 0.275831 2 1 0 1.731209 0.879700 1.207274 3 6 0 0.384944 1.544196 -0.284739 4 1 0 0.183001 2.483959 0.190516 5 1 0 -0.115704 1.341256 -1.212926 6 6 0 1.562909 -0.610311 -0.286822 7 1 0 2.245455 -1.287943 0.187219 8 1 0 1.121130 -0.920902 -1.215105 9 6 0 -1.222013 -0.621766 -0.292641 10 1 0 -1.605744 -0.878008 -1.264196 11 6 0 -1.630587 0.579998 0.269978 12 1 0 -2.306625 1.235982 -0.242333 13 1 0 -1.279563 0.887972 1.237086 14 6 0 -0.349821 -1.514515 0.316403 15 1 0 -0.064449 -2.431043 -0.161414 16 1 0 0.065192 -1.311204 1.285823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706254 3.6983440 2.3333867 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 228.3428674189 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724473. 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) = -231.574385592 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0020 ********************************************************************** 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 -- -11.17571 -11.17514 -11.16983 -11.16401 -11.16065 Alpha occ. eigenvalues -- -11.15904 -1.09314 -1.03395 -0.94905 -0.87574 Alpha occ. eigenvalues -- -0.76664 -0.74880 -0.65760 -0.64257 -0.61233 Alpha occ. eigenvalues -- -0.58439 -0.53963 -0.52359 -0.51024 -0.50004 Alpha occ. eigenvalues -- -0.46228 -0.31459 -0.26710 Alpha virt. eigenvalues -- 0.12046 0.18391 0.27238 0.28184 0.29036 Alpha virt. eigenvalues -- 0.29925 0.32551 0.35371 0.36903 0.37380 Alpha virt. eigenvalues -- 0.38755 0.39209 0.41486 0.53042 0.55290 Alpha virt. eigenvalues -- 0.58501 0.59346 0.86582 0.89983 0.92748 Alpha virt. eigenvalues -- 0.93203 0.98847 1.01763 1.02350 1.05753 Alpha virt. eigenvalues -- 1.06181 1.07299 1.11099 1.16508 1.18525 Alpha virt. eigenvalues -- 1.21379 1.28760 1.30845 1.32115 1.34409 Alpha virt. eigenvalues -- 1.36542 1.37344 1.40938 1.41856 1.42979 Alpha virt. eigenvalues -- 1.48525 1.55988 1.62918 1.64113 1.73057 Alpha virt. eigenvalues -- 1.73714 1.82346 2.02945 2.18155 2.26109 Alpha virt. eigenvalues -- 2.60303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289054 0.404403 0.461837 -0.046898 -0.051100 0.422272 2 H 0.404403 0.453182 -0.037144 -0.001352 0.001808 -0.039899 3 C 0.461837 -0.037144 5.336561 0.392558 0.405115 -0.091697 4 H -0.046898 -0.001352 0.392558 0.461067 -0.020990 0.002326 5 H -0.051100 0.001808 0.405115 -0.020990 0.454886 0.001579 6 C 0.422272 -0.039899 -0.091697 0.002326 0.001579 5.359805 7 H -0.046559 -0.001225 0.002280 -0.000044 0.000007 0.391313 8 H -0.049086 0.001796 0.001768 0.000004 0.001332 0.401084 9 C -0.040265 0.000121 -0.044507 0.000777 -0.010341 -0.035276 10 H 0.000216 0.000002 0.000260 -0.000006 0.000340 0.000158 11 C -0.022853 0.000143 0.035703 -0.002585 -0.016397 -0.009046 12 H 0.000542 -0.000003 -0.002317 -0.000070 -0.000513 0.000020 13 H -0.003257 0.000232 -0.009611 -0.000708 0.000774 0.000165 14 C -0.048724 0.000197 -0.018627 0.000126 0.000411 0.061059 15 H 0.001107 -0.000013 0.000170 0.000000 -0.000005 -0.008952 16 H -0.007948 0.000408 0.000664 0.000000 0.000050 -0.017538 7 8 9 10 11 12 1 C -0.046559 -0.049086 -0.040265 0.000216 -0.022853 0.000542 2 H -0.001225 0.001796 0.000121 0.000002 0.000143 -0.000003 3 C 0.002280 0.001768 -0.044507 0.000260 0.035703 -0.002317 4 H -0.000044 0.000004 0.000777 -0.000006 -0.002585 -0.000070 5 H 0.000007 0.001332 -0.010341 0.000340 -0.016397 -0.000513 6 C 0.391313 0.401084 -0.035276 0.000158 -0.009046 0.000020 7 H 0.455858 -0.020422 0.000874 -0.000006 0.000023 0.000000 8 H -0.020422 0.449032 -0.007285 0.000581 0.000295 0.000000 9 C 0.000874 -0.007285 5.304065 0.403814 0.457751 -0.047374 10 H -0.000006 0.000581 0.403814 0.453222 -0.038338 -0.001232 11 C 0.000023 0.000295 0.457751 -0.038338 5.318145 0.391157 12 H 0.000000 0.000000 -0.047374 -0.001232 0.391157 0.458567 13 H 0.000001 0.000022 -0.049451 0.001797 0.398154 -0.020491 14 C -0.003873 -0.020867 0.429182 -0.039135 -0.091901 0.002301 15 H -0.000243 -0.001743 -0.047227 -0.001200 0.002322 -0.000044 16 H -0.000583 0.001428 -0.049474 0.001812 0.001531 0.000008 13 14 15 16 1 C -0.003257 -0.048724 0.001107 -0.007948 2 H 0.000232 0.000197 -0.000013 0.000408 3 C -0.009611 -0.018627 0.000170 0.000664 4 H -0.000708 0.000126 0.000000 0.000000 5 H 0.000774 0.000411 -0.000005 0.000050 6 C 0.000165 0.061059 -0.008952 -0.017538 7 H 0.000001 -0.003873 -0.000243 -0.000583 8 H 0.000022 -0.020867 -0.001743 0.001428 9 C -0.049451 0.429182 -0.047227 -0.049474 10 H 0.001797 -0.039135 -0.001200 0.001812 11 C 0.398154 -0.091901 0.002322 0.001531 12 H -0.020491 0.002301 -0.000044 0.000008 13 H 0.442830 0.001478 0.000003 0.001355 14 C 0.001478 5.380100 0.392802 0.400903 15 H 0.000003 0.392802 0.458923 -0.019698 16 H 0.001355 0.400903 -0.019698 0.447536 Mulliken charges: 1 1 C -0.262741 2 H 0.217343 3 C -0.433014 4 H 0.215794 5 H 0.233044 6 C -0.437375 7 H 0.222600 8 H 0.242060 9 C -0.265385 10 H 0.217715 11 C -0.424103 12 H 0.219449 13 H 0.236708 14 C -0.445435 15 H 0.223796 16 H 0.239544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045398 3 C 0.015824 6 C 0.027285 9 C -0.047671 11 C 0.032054 14 C 0.017905 Electronic spatial extent (au): = 590.7817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0154 Y= -0.1047 Z= 0.0470 Tot= 0.1158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2738 YY= -37.9550 ZZ= -37.8431 XY= -4.6253 XZ= 3.6566 YZ= 2.2618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9165 YY= 1.4023 ZZ= 1.5142 XY= -4.6253 XZ= 3.6566 YZ= 2.2618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3459 YYY= 0.1420 ZZZ= 0.3574 XYY= 0.4171 XXY= 0.4919 XXZ= 0.5982 XZZ= -0.5618 YZZ= -0.2030 YYZ= 0.0454 XYZ= 0.1398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.8840 YYYY= -320.2956 ZZZZ= -88.7555 XXXY= -22.9727 XXXZ= 20.0528 YYYX= -16.9750 YYYZ= 11.9560 ZZZX= 7.3423 ZZZY= 4.6716 XXYY= -122.7067 XXZZ= -81.2988 YYZZ= -70.5479 XXYZ= 2.6383 YYXZ= 6.3323 ZZXY= -2.1946 N-N= 2.283428674189D+02 E-N=-9.947686262638D+02 KE= 2.311062054889D+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 0.017808578 -0.008171039 -0.039068198 2 1 -0.000178045 0.000185255 0.001686920 3 6 -0.017911657 0.007618784 0.019997322 4 1 -0.000138781 -0.002114343 -0.005247829 5 1 0.002713013 -0.015297416 -0.020047262 6 6 0.013899572 0.027882081 0.030668110 7 1 0.000114502 -0.001323271 -0.003829306 8 1 -0.000262279 -0.015592303 -0.023966452 9 6 0.007727832 0.014529415 0.044009493 10 1 0.000210630 -0.000042513 -0.001576670 11 6 -0.026657739 -0.018059585 -0.022952514 12 1 -0.000368407 0.000843356 0.001794769 13 1 -0.000910815 0.011916480 0.014758727 14 6 0.007196115 -0.022454322 -0.026983507 15 1 -0.000370583 0.005262926 0.011322489 16 1 -0.002871935 0.014816495 0.019433908 ------------------------------------------------------------------- Cartesian Forces: Max 0.044009493 RMS 0.016005498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023776135 RMS 0.006255356 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01538 0.02240 0.02240 0.02530 0.02654 Eigenvalues --- 0.03033 0.03565 0.03803 0.04048 0.05078 Eigenvalues --- 0.05635 0.06394 0.07349 0.08336 0.08766 Eigenvalues --- 0.09141 0.09327 0.09610 0.10534 0.11697 Eigenvalues --- 0.12984 0.14020 0.15799 0.16000 0.16000 Eigenvalues --- 0.20506 0.32557 0.33863 0.34786 0.36536 Eigenvalues --- 0.36536 0.36736 0.36737 0.36942 0.36942 Eigenvalues --- 0.36944 0.41552 0.44461 0.47555 0.47566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.08571323D-02 EMin= 1.53795173D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.03972118 RMS(Int)= 0.00150963 Iteration 2 RMS(Cart)= 0.00104696 RMS(Int)= 0.00098541 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00098541 Iteration 1 RMS(Cart)= 0.00013192 RMS(Int)= 0.00006560 Iteration 2 RMS(Cart)= 0.00003533 RMS(Int)= 0.00007221 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00007770 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00008042 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00008170 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008228 Iteration 7 RMS(Cart)= 0.00000049 RMS(Int)= 0.00008255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00046 0.00000 0.00087 0.00087 2.03339 R2 2.62373 -0.02378 0.00000 -0.03633 -0.03624 2.58749 R3 2.62438 -0.00411 0.00000 -0.00585 -0.00567 2.61870 R4 2.02633 -0.00025 0.00000 -0.00048 -0.00048 2.02585 R5 2.02947 -0.00980 0.00000 -0.01994 -0.01916 2.01031 R6 4.35038 0.00696 0.00000 0.00000 0.00000 4.35037 R7 4.25645 0.01440 0.00000 0.18568 0.18476 4.44122 R8 2.02630 -0.00016 0.00000 -0.00030 -0.00030 2.02600 R9 2.02945 -0.00817 0.00000 -0.02016 -0.01980 2.00965 R10 4.15740 0.00094 0.00000 0.00000 0.00000 4.15740 R11 4.16666 0.00739 0.00000 0.09781 0.09685 4.26351 R12 4.13862 0.01070 0.00000 0.13021 0.12973 4.26836 R13 2.03251 0.00066 0.00000 0.00125 0.00125 2.03376 R14 2.62373 -0.02161 0.00000 -0.03247 -0.03262 2.59111 R15 2.62438 -0.01211 0.00000 -0.01711 -0.01720 2.60718 R16 2.02633 -0.00023 0.00000 -0.00043 -0.00043 2.02590 R17 2.02947 -0.00389 0.00000 -0.00737 -0.00737 2.02210 R18 2.02630 -0.00372 0.00000 -0.00337 -0.00362 2.02268 R19 2.02945 -0.00454 0.00000 -0.00860 -0.00860 2.02085 A1 2.05699 0.00123 0.00000 0.00559 0.00501 2.06200 A2 2.05676 0.00087 0.00000 0.00415 0.00359 2.06035 A3 2.16944 -0.00210 0.00000 -0.00977 -0.01092 2.15851 A4 2.11933 -0.00197 0.00000 -0.00433 -0.00552 2.11382 A5 2.11407 0.00189 0.00000 0.00529 0.00181 2.11588 A6 1.74748 -0.00373 0.00000 -0.00496 -0.00525 1.74223 A7 2.04978 0.00008 0.00000 -0.00088 -0.00462 2.04517 A8 1.66633 0.00778 0.00000 0.03156 0.03145 1.69778 A9 2.11904 -0.00174 0.00000 -0.00617 -0.00751 2.11153 A10 2.11399 0.00533 0.00000 0.02210 0.01889 2.13288 A11 1.63427 0.00733 0.00000 0.05280 0.05229 1.68656 A12 2.05016 -0.00358 0.00000 -0.01586 -0.01781 2.03235 A13 1.74413 -0.00249 0.00000 0.00113 0.00120 1.74533 A14 1.57704 -0.00085 0.00000 -0.02962 -0.02981 1.54723 A15 2.05699 0.00165 0.00000 0.00619 0.00606 2.06304 A16 2.05676 0.00205 0.00000 0.00777 0.00760 2.06436 A17 2.16944 -0.00370 0.00000 -0.01399 -0.01535 2.15409 A18 1.57804 0.00705 0.00000 0.04708 0.04736 1.62540 A19 1.75242 -0.00318 0.00000 -0.00732 -0.00779 1.74463 A20 1.38036 0.00834 0.00000 0.05384 0.05412 1.43448 A21 1.39777 0.00761 0.00000 0.04461 0.04479 1.44256 A22 1.47336 -0.00154 0.00000 0.00341 0.00431 1.47767 A23 1.85055 0.00481 0.00000 0.04151 0.04049 1.89103 A24 2.11933 -0.00278 0.00000 -0.00905 -0.00992 2.10942 A25 2.11407 0.00343 0.00000 0.00908 0.00596 2.12003 A26 2.04978 -0.00065 0.00000 0.00002 -0.00105 2.04873 A27 1.73308 -0.00351 0.00000 0.00051 0.00053 1.73361 A28 1.56853 0.00286 0.00000 0.03052 0.03069 1.59922 A29 1.40374 0.01165 0.00000 0.06749 0.06759 1.47133 A30 1.51206 -0.00090 0.00000 0.01430 0.01483 1.52689 A31 1.89465 0.00891 0.00000 0.05492 0.05434 1.94899 A32 2.11904 -0.00064 0.00000 -0.01012 -0.01095 2.10809 A33 2.11399 0.00078 0.00000 0.01103 0.00920 2.12319 A34 2.05016 -0.00013 0.00000 -0.00084 -0.00368 2.04648 D1 -0.00004 0.00421 0.00000 0.05527 0.05528 0.05524 D2 -3.14098 -0.00597 0.00000 -0.08696 -0.08751 3.05470 D3 -1.79538 -0.00212 0.00000 0.02163 0.02238 -1.77300 D4 3.14099 -0.00176 0.00000 -0.01919 -0.01891 3.12208 D5 0.00004 -0.01195 0.00000 -0.16142 -0.16170 -0.16166 D6 1.34564 -0.00810 0.00000 -0.05283 -0.05181 1.29383 D7 0.00007 -0.00624 0.00000 -0.07042 -0.07057 -0.07050 D8 3.14098 0.00426 0.00000 0.05504 0.05610 -3.08610 D9 1.81458 -0.00485 0.00000 -0.03634 -0.03702 1.77756 D10 -3.14095 -0.00027 0.00000 0.00403 0.00355 -3.13740 D11 -0.00004 0.01023 0.00000 0.12950 0.13022 0.13018 D12 -1.32644 0.00112 0.00000 0.03811 0.03711 -1.28933 D13 -0.91851 -0.00303 0.00000 -0.01668 -0.01769 -0.93620 D14 -3.04968 -0.00135 0.00000 -0.01693 -0.01730 -3.06698 D15 1.20509 -0.00199 0.00000 -0.02378 -0.02339 1.18170 D16 -3.07074 -0.00226 0.00000 -0.01975 -0.01955 -3.09028 D17 1.08128 -0.00058 0.00000 -0.02000 -0.01916 1.06212 D18 -0.94714 -0.00123 0.00000 -0.02684 -0.02525 -0.97238 D19 -1.92315 -0.00709 0.00000 -0.06732 -0.06868 -1.99183 D20 1.21779 0.00301 0.00000 0.05336 0.05259 1.27037 D21 0.98967 0.00067 0.00000 -0.01529 -0.01498 0.97469 D22 3.11642 0.00022 0.00000 -0.01970 -0.01992 3.09650 D23 -1.10882 -0.00154 0.00000 -0.03262 -0.03181 -1.14063 D24 3.13246 0.00023 0.00000 -0.00829 -0.00852 3.12394 D25 -1.02397 -0.00022 0.00000 -0.01270 -0.01346 -1.03743 D26 1.03397 -0.00197 0.00000 -0.02562 -0.02535 1.00863 D27 -2.08338 -0.00475 0.00000 -0.03952 -0.04095 -2.12433 D28 -1.78867 0.00589 0.00000 0.04143 0.04195 -1.74672 D29 -1.34641 0.00208 0.00000 0.02427 0.02372 -1.32269 D30 -0.00004 0.00617 0.00000 0.06104 0.06077 0.06073 D31 -3.14098 -0.00782 0.00000 -0.04973 -0.05009 3.09212 D32 1.35235 0.00079 0.00000 -0.02187 -0.02119 1.33116 D33 1.79461 -0.00303 0.00000 -0.03902 -0.03942 1.75519 D34 3.14099 0.00106 0.00000 -0.00226 -0.00237 3.13861 D35 0.00004 -0.01292 0.00000 -0.11302 -0.11323 -0.11319 D36 1.66832 -0.00212 0.00000 -0.00276 -0.00313 1.66518 D37 1.22660 -0.00051 0.00000 0.00259 0.00236 1.22896 D38 0.00007 -0.00318 0.00000 -0.03723 -0.03746 -0.03739 D39 3.14098 0.00955 0.00000 0.07786 0.07804 -3.06417 D40 -1.47271 0.00299 0.00000 0.06052 0.06005 -1.41266 D41 -1.91442 0.00459 0.00000 0.06588 0.06554 -1.84888 D42 -3.14095 0.00193 0.00000 0.02606 0.02572 -3.11523 D43 -0.00004 0.01466 0.00000 0.14115 0.14122 0.14118 Item Value Threshold Converged? Maximum Force 0.023579 0.000450 NO RMS Force 0.006265 0.000300 NO Maximum Displacement 0.180933 0.001800 NO RMS Displacement 0.039840 0.001200 NO Predicted change in Energy=-1.804388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040733 -1.423761 -0.639183 2 1 0 0.045868 -2.409890 -0.217432 3 6 0 1.109544 -0.721593 -0.881362 4 1 0 2.072618 -1.158346 -0.705307 5 1 0 1.086443 0.223783 -1.368626 6 6 0 -1.311782 -0.904439 -0.826433 7 1 0 -2.184150 -1.492222 -0.619273 8 1 0 -1.475787 0.041835 -1.283186 9 6 0 -0.172443 1.144027 0.667940 10 1 0 -0.281658 2.093108 0.172391 11 6 0 1.095129 0.693999 0.934029 12 1 0 1.951857 1.296757 0.705959 13 1 0 1.263561 -0.220269 1.463890 14 6 0 -1.310655 0.411954 0.936269 15 1 0 -2.279167 0.794720 0.689008 16 1 0 -1.272003 -0.503620 1.487466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 C 1.369243 2.102988 0.000000 4 H 2.130978 2.431481 1.072036 0.000000 5 H 2.125327 3.056841 1.063811 1.822859 0.000000 6 C 1.385757 2.116714 2.428840 3.396072 2.705243 7 H 2.144603 2.444703 3.392783 4.270708 3.768684 8 H 2.149905 3.076072 2.725476 3.790192 2.570103 9 C 2.884346 3.669042 2.743057 3.496717 2.565004 10 H 3.617329 4.531692 3.311854 4.109127 2.782232 11 C 2.872296 3.472886 2.302119 2.659716 2.350191 12 H 3.630569 4.269037 2.702371 2.834393 2.490806 13 H 2.751816 3.017294 2.403176 2.497995 2.872577 14 C 2.732142 3.336762 3.232038 4.075187 3.330770 15 H 3.419991 4.061644 4.030958 4.969569 3.985870 16 H 2.623990 2.877034 3.366099 4.052581 3.774738 6 7 8 9 10 6 C 0.000000 7 H 1.072115 0.000000 8 H 1.063463 1.815458 0.000000 9 C 2.779829 3.557202 2.592378 0.000000 10 H 3.323265 4.135311 2.784308 1.076221 0.000000 11 C 3.383408 4.236270 3.457017 1.371156 2.105503 12 H 4.224313 5.161511 4.156954 2.130123 2.430527 13 H 3.513696 4.224233 3.888335 2.134701 3.067146 14 C 2.200001 2.609327 2.256155 1.379659 2.113912 15 H 2.473770 2.636424 2.258717 2.135590 2.437774 16 H 2.348694 2.499539 2.831176 2.143687 3.074606 11 12 13 14 15 11 C 0.000000 12 H 1.072061 0.000000 13 H 1.070050 1.830185 0.000000 14 C 2.422262 3.388201 2.702717 0.000000 15 H 3.384679 4.260738 3.765842 1.070357 0.000000 16 H 2.709963 3.774305 2.551456 1.069386 1.826910 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 1.382979 0.362409 0.275608 2 1 0 1.877397 0.502442 1.221000 3 6 0 0.729022 1.431551 -0.275846 4 1 0 0.750308 2.395608 0.192559 5 1 0 0.290999 1.370976 -1.243400 6 6 0 1.372353 -0.910537 -0.271951 7 1 0 1.897174 -1.718223 0.198832 8 1 0 0.946635 -1.114026 -1.225004 9 6 0 -1.351506 -0.356013 -0.295280 10 1 0 -1.768483 -0.499376 -1.277028 11 6 0 -1.440526 0.889560 0.271017 12 1 0 -1.961091 1.683860 -0.226389 13 1 0 -1.083922 1.079487 1.261859 14 6 0 -0.692562 -1.414195 0.295906 15 1 0 -0.628617 -2.363044 -0.195275 16 1 0 -0.318961 -1.354355 1.296121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911203 3.6723744 2.3282821 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 228.5119676998 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994022 -0.004116 0.002945 0.109060 Ang= -12.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724432. 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) = -231.593380860 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.005204596 -0.009555298 -0.023879218 2 1 -0.000786275 0.000624344 0.001579532 3 6 -0.002664960 0.006648342 0.014995533 4 1 0.000653219 -0.000906130 -0.003398494 5 1 0.001989660 -0.004290233 -0.015222213 6 6 0.004991945 0.019399375 0.030955558 7 1 -0.000334597 -0.001502777 -0.002716774 8 1 0.000758928 -0.006345084 -0.022493790 9 6 0.005112401 0.014275863 0.028959048 10 1 -0.000145071 -0.000846722 -0.001427315 11 6 -0.009156581 -0.013781514 -0.018244806 12 1 0.001024856 -0.000272048 0.001494162 13 1 -0.000086205 0.007375552 0.011706292 14 6 -0.002829519 -0.024269892 -0.026908235 15 1 -0.002380089 0.004326549 0.009416962 16 1 -0.001352307 0.009119672 0.015183759 ------------------------------------------------------------------- Cartesian Forces: Max 0.030955558 RMS 0.011879338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010606229 RMS 0.003442946 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-02 DEPred=-1.80D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D-01 1.4377D+00 Trust test= 1.05D+00 RLast= 4.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01525 0.02198 0.02242 0.02386 0.02557 Eigenvalues --- 0.02887 0.03405 0.03849 0.04076 0.05161 Eigenvalues --- 0.05682 0.06633 0.07240 0.08340 0.08701 Eigenvalues --- 0.09138 0.09227 0.09589 0.09984 0.11594 Eigenvalues --- 0.13226 0.13888 0.15733 0.15963 0.15975 Eigenvalues --- 0.20337 0.32479 0.34283 0.35129 0.36536 Eigenvalues --- 0.36539 0.36735 0.36884 0.36942 0.36943 Eigenvalues --- 0.37003 0.41864 0.44347 0.47537 0.53046 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.98946068D-03 EMin= 1.52496095D-02 Quartic linear search produced a step of 1.60127. Iteration 1 RMS(Cart)= 0.06092597 RMS(Int)= 0.02778143 Iteration 2 RMS(Cart)= 0.02003861 RMS(Int)= 0.00565158 Iteration 3 RMS(Cart)= 0.00033792 RMS(Int)= 0.00563605 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00563605 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00563605 Iteration 1 RMS(Cart)= 0.00049275 RMS(Int)= 0.00021331 Iteration 2 RMS(Cart)= 0.00011706 RMS(Int)= 0.00023295 Iteration 3 RMS(Cart)= 0.00003535 RMS(Int)= 0.00024661 Iteration 4 RMS(Cart)= 0.00001363 RMS(Int)= 0.00025260 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00025523 Iteration 6 RMS(Cart)= 0.00000261 RMS(Int)= 0.00025640 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00025692 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00025715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00002 0.00140 -0.00180 -0.00040 2.03298 R2 2.58749 -0.00354 -0.05803 0.04844 -0.00901 2.57849 R3 2.61870 0.00122 -0.00909 0.01502 0.00657 2.62527 R4 2.02585 0.00040 -0.00077 0.00354 0.00277 2.02863 R5 2.01031 -0.00066 -0.03067 0.03402 0.00794 2.01825 R6 4.35037 0.00094 0.00000 0.00000 0.00000 4.35037 R7 4.44122 0.00978 0.29586 0.07571 0.36692 4.80814 R8 2.02600 0.00057 -0.00048 0.00433 0.00385 2.02986 R9 2.00965 -0.00011 -0.03170 0.02899 -0.00015 2.00950 R10 4.15740 -0.00566 0.00000 0.00000 0.00000 4.15740 R11 4.26351 0.00484 0.15509 0.11770 0.26925 4.53276 R12 4.26836 0.00788 0.20774 0.16240 0.36886 4.63722 R13 2.03376 -0.00007 0.00200 -0.00292 -0.00092 2.03284 R14 2.59111 -0.00493 -0.05224 0.03898 -0.01383 2.57728 R15 2.60718 0.00156 -0.02754 0.04356 0.01545 2.62263 R16 2.02590 0.00035 -0.00069 0.00312 0.00243 2.02833 R17 2.02210 -0.00052 -0.01180 0.01085 -0.00094 2.02116 R18 2.02268 -0.00057 -0.00580 0.01163 0.00503 2.02771 R19 2.02085 -0.00003 -0.01377 0.01647 0.00270 2.02355 A1 2.06200 0.00078 0.00803 0.00396 0.00861 2.07061 A2 2.06035 -0.00096 0.00575 -0.01947 -0.01655 2.04380 A3 2.15851 -0.00004 -0.01749 0.01366 -0.01048 2.14804 A4 2.11382 -0.00047 -0.00883 0.00767 -0.00662 2.10720 A5 2.11588 0.00038 0.00291 -0.00552 -0.01955 2.09634 A6 1.74223 -0.00284 -0.00840 -0.00334 -0.01255 1.72968 A7 2.04517 -0.00069 -0.00739 -0.00610 -0.03268 2.01249 A8 1.69778 0.00396 0.05036 -0.00338 0.04582 1.74360 A9 2.11153 -0.00069 -0.01202 0.00687 -0.01343 2.09810 A10 2.13288 0.00165 0.03025 -0.02287 -0.01417 2.11871 A11 1.68656 0.00388 0.08373 0.00285 0.08499 1.77155 A12 2.03235 -0.00185 -0.02852 0.00795 -0.03370 1.99865 A13 1.74533 -0.00173 0.00192 0.00468 0.00818 1.75351 A14 1.54723 -0.00418 -0.04773 -0.05689 -0.10525 1.44197 A15 2.06304 0.00059 0.00970 -0.00979 -0.00170 2.06134 A16 2.06436 0.00027 0.01217 -0.01712 -0.00705 2.05731 A17 2.15409 -0.00105 -0.02458 0.02442 -0.00840 2.14568 A18 1.62540 0.00357 0.07584 0.00370 0.08012 1.70552 A19 1.74463 -0.00151 -0.01247 -0.00476 -0.01998 1.72466 A20 1.43448 0.00572 0.08666 0.03507 0.12497 1.55945 A21 1.44256 0.00377 0.07171 0.00524 0.07804 1.52060 A22 1.47767 -0.00100 0.00690 -0.00052 0.00978 1.48745 A23 1.89103 0.00487 0.06483 0.03861 0.09907 1.99010 A24 2.10942 -0.00028 -0.01588 0.02257 0.00218 2.11160 A25 2.12003 0.00051 0.00955 -0.01389 -0.02166 2.09838 A26 2.04873 -0.00107 -0.00169 -0.01271 -0.02075 2.02797 A27 1.73361 -0.00138 0.00085 0.01089 0.01095 1.74456 A28 1.59922 0.00265 0.04915 0.02714 0.07568 1.67491 A29 1.47133 0.00771 0.10824 0.04207 0.15242 1.62376 A30 1.52689 -0.00049 0.02374 0.01436 0.04080 1.56768 A31 1.94899 0.00747 0.08701 0.04127 0.12528 2.07427 A32 2.10809 -0.00018 -0.01753 0.00852 -0.01573 2.09236 A33 2.12319 -0.00084 0.01473 -0.02223 -0.02118 2.10201 A34 2.04648 0.00003 -0.00589 0.00474 -0.02138 2.02510 D1 0.05524 0.00293 0.08852 0.03659 0.12402 0.17926 D2 3.05470 -0.00372 -0.14013 0.00255 -0.13733 2.91737 D3 -1.77300 0.00018 0.03583 0.04035 0.07902 -1.69398 D4 3.12208 -0.00068 -0.03028 0.00596 -0.02515 3.09693 D5 -0.16166 -0.00733 -0.25892 -0.02808 -0.28650 -0.44816 D6 1.29383 -0.00344 -0.08296 0.00972 -0.07015 1.22368 D7 -0.07050 -0.00423 -0.11300 -0.03716 -0.14946 -0.21996 D8 -3.08610 0.00454 0.08983 0.04080 0.13280 -2.95330 D9 1.77756 -0.00397 -0.05927 -0.02764 -0.08717 1.69039 D10 -3.13740 -0.00069 0.00569 -0.00749 -0.00342 -3.14082 D11 0.13018 0.00809 0.20852 0.07047 0.27884 0.40902 D12 -1.28933 -0.00043 0.05942 0.00202 0.05886 -1.23047 D13 -0.93620 -0.00067 -0.02833 0.00962 -0.02458 -0.96078 D14 -3.06698 -0.00098 -0.02771 -0.01368 -0.04309 -3.11007 D15 1.18170 -0.00072 -0.03746 -0.00555 -0.04051 1.14119 D16 -3.09028 -0.00057 -0.03130 0.00346 -0.02768 -3.11797 D17 1.06212 -0.00089 -0.03068 -0.01985 -0.04619 1.01593 D18 -0.97238 -0.00063 -0.04043 -0.01172 -0.04361 -1.01600 D19 -1.99183 -0.00622 -0.10997 -0.03146 -0.14400 -2.13584 D20 1.27037 0.00212 0.08420 0.04312 0.12201 1.39239 D21 0.97469 -0.00053 -0.02398 -0.03219 -0.05372 0.92097 D22 3.09650 -0.00034 -0.03189 -0.01631 -0.04973 3.04677 D23 -1.14063 -0.00072 -0.05093 -0.01501 -0.06115 -1.20178 D24 3.12394 -0.00058 -0.01364 -0.02299 -0.03801 3.08593 D25 -1.03743 -0.00039 -0.02155 -0.00711 -0.03402 -1.07145 D26 1.00863 -0.00077 -0.04059 -0.00581 -0.04545 0.96318 D27 -2.12433 -0.00253 -0.06557 -0.00523 -0.07848 -2.20281 D28 -1.74672 0.00333 0.06717 0.02727 0.09650 -1.65022 D29 -1.32269 0.00246 0.03798 0.03131 0.06510 -1.25759 D30 0.06073 0.00373 0.09730 0.02848 0.12473 0.18546 D31 3.09212 -0.00554 -0.08021 -0.01642 -0.09572 2.99640 D32 1.33116 -0.00029 -0.03393 -0.02030 -0.05181 1.27935 D33 1.75519 -0.00115 -0.06312 -0.01627 -0.08321 1.67198 D34 3.13861 0.00011 -0.00380 -0.01909 -0.02359 3.11503 D35 -0.11319 -0.00916 -0.18131 -0.06400 -0.24403 -0.35722 D36 1.66518 -0.00116 -0.00502 -0.01318 -0.02023 1.64495 D37 1.22896 -0.00143 0.00377 -0.01381 -0.00945 1.21951 D38 -0.03739 -0.00341 -0.05998 -0.05432 -0.11289 -0.15028 D39 -3.06417 0.00700 0.12496 0.03993 0.16296 -2.90120 D40 -1.41266 0.00245 0.09615 0.03418 0.12758 -1.28507 D41 -1.84888 0.00218 0.10494 0.03355 0.13836 -1.71052 D42 -3.11523 0.00020 0.04119 -0.00696 0.03492 -3.08031 D43 0.14118 0.01061 0.22613 0.08729 0.31077 0.45196 Item Value Threshold Converged? Maximum Force 0.010665 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.357641 0.001800 NO RMS Displacement 0.077089 0.001200 NO Predicted change in Energy=-1.766357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000330 -1.433032 -0.698627 2 1 0 0.089089 -2.398122 -0.231755 3 6 0 1.133066 -0.706431 -0.920578 4 1 0 2.102543 -1.148412 -0.789505 5 1 0 1.104193 0.150107 -1.557882 6 6 0 -1.277487 -0.896466 -0.803215 7 1 0 -2.138778 -1.510877 -0.617520 8 1 0 -1.469571 -0.035156 -1.396539 9 6 0 -0.186564 1.162958 0.742906 10 1 0 -0.276472 2.103145 0.227958 11 6 0 1.063563 0.653084 0.935934 12 1 0 1.937768 1.244161 0.739798 13 1 0 1.204496 -0.206945 1.555958 14 6 0 -1.343178 0.425561 0.954037 15 1 0 -2.300301 0.857347 0.733018 16 1 0 -1.345393 -0.394881 1.642161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075809 0.000000 3 C 1.364477 2.103850 0.000000 4 H 2.123992 2.434514 1.073504 0.000000 5 H 2.112964 3.046722 1.068011 1.809214 0.000000 6 C 1.389234 2.109281 2.420878 3.389434 2.708733 7 H 2.141401 2.428870 3.382890 4.260254 3.762978 8 H 2.144716 3.061005 2.729628 3.790492 2.585462 9 C 2.975209 3.702329 2.828996 3.595932 2.825871 10 H 3.665973 4.539425 3.346588 4.155426 2.984932 11 C 2.855790 3.409246 2.302119 2.702223 2.544358 12 H 3.604532 4.198542 2.684996 2.844350 2.677897 13 H 2.835145 3.039952 2.527413 2.682172 3.135848 14 C 2.826466 3.380929 3.305658 4.170171 3.517846 15 H 3.547578 4.151873 4.119198 5.072098 4.164012 16 H 2.892445 3.095525 3.578750 4.285915 4.066664 6 7 8 9 10 6 C 0.000000 7 H 1.074154 0.000000 8 H 1.063383 1.797904 0.000000 9 C 2.796754 3.579287 2.767455 0.000000 10 H 3.326111 4.152610 2.938504 1.075735 0.000000 11 C 3.302462 4.165445 3.511534 1.363836 2.097522 12 H 4.159451 5.103996 4.220254 2.125886 2.429545 13 H 3.493046 4.195441 3.987152 2.114885 3.048502 14 C 2.200001 2.617740 2.398633 1.387836 2.116445 15 H 2.545981 2.731030 2.453912 2.135739 2.429606 16 H 2.497211 2.642170 3.062436 2.139721 3.063119 11 12 13 14 15 11 C 0.000000 12 H 1.073348 0.000000 13 H 1.069552 1.819207 0.000000 14 C 2.417539 3.388305 2.693143 0.000000 15 H 3.376163 4.255690 3.754138 1.073020 0.000000 16 H 2.720304 3.778871 2.558258 1.070815 1.818369 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 1.468625 0.003608 0.285355 2 1 0 1.905458 -0.005535 1.268441 3 6 0 1.119386 1.202827 -0.263921 4 1 0 1.422042 2.125144 0.194491 5 1 0 0.878589 1.266650 -1.302473 6 6 0 1.060623 -1.217192 -0.237284 7 1 0 1.362355 -2.134516 0.233120 8 1 0 0.779117 -1.316514 -1.257908 9 6 0 -1.448589 0.016449 -0.299083 10 1 0 -1.835401 0.024040 -1.302838 11 6 0 -1.119536 1.210579 0.271728 12 1 0 -1.396080 2.138918 -0.190643 13 1 0 -0.858981 1.258437 1.307954 14 6 0 -1.085364 -1.206593 0.247106 15 1 0 -1.321421 -2.115333 -0.272356 16 1 0 -0.906545 -1.299363 1.298802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715473 3.5622790 2.2808786 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 226.8538029110 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990572 -0.006751 0.009576 0.136488 Ang= -15.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724392. 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) = -231.611681329 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0019 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 -0.002372273 -0.003721226 0.000836473 2 1 0.000929499 0.000247368 0.001181169 3 6 0.001944582 0.003865814 0.001428871 4 1 0.000097040 -0.000039514 0.000923138 5 1 0.000407391 0.002908920 -0.001076084 6 6 -0.003457935 0.015002150 0.021957714 7 1 0.000666636 -0.000940204 -0.000011910 8 1 0.001462083 0.000786796 -0.011429095 9 6 -0.000068666 0.005544988 0.002941605 10 1 -0.000332600 -0.000227372 -0.001272178 11 6 0.001301526 -0.006869157 -0.005883202 12 1 0.000011911 -0.000371013 0.000069123 13 1 0.001364095 0.000158663 0.002834888 14 6 -0.000970210 -0.019756616 -0.020805843 15 1 -0.000716801 0.001776527 0.004728206 16 1 -0.000266278 0.001633874 0.003577124 ------------------------------------------------------------------- Cartesian Forces: Max 0.021957714 RMS 0.006305151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015531335 RMS 0.002368535 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.83D-02 DEPred=-1.77D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0849D+00 Trust test= 1.04D+00 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01467 0.02071 0.02262 0.02294 0.02575 Eigenvalues --- 0.03059 0.03356 0.04181 0.04347 0.05394 Eigenvalues --- 0.05781 0.07040 0.07404 0.08248 0.08422 Eigenvalues --- 0.08992 0.09265 0.09675 0.09713 0.11838 Eigenvalues --- 0.13128 0.13828 0.15498 0.15600 0.15716 Eigenvalues --- 0.20117 0.32025 0.34065 0.34988 0.36536 Eigenvalues --- 0.36541 0.36740 0.36892 0.36943 0.36943 Eigenvalues --- 0.36991 0.42308 0.44618 0.47550 0.53344 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.47147531D-03 EMin= 1.46704576D-02 Quartic linear search produced a step of 0.19276. Iteration 1 RMS(Cart)= 0.02148465 RMS(Int)= 0.00120151 Iteration 2 RMS(Cart)= 0.00048763 RMS(Int)= 0.00107587 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00107587 Iteration 1 RMS(Cart)= 0.00004626 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00000975 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00002013 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00037 -0.00008 0.00130 0.00122 2.03421 R2 2.57849 0.00381 -0.00174 0.00708 0.00544 2.58393 R3 2.62527 0.00238 0.00127 0.00318 0.00446 2.62973 R4 2.02863 0.00022 0.00053 0.00040 0.00094 2.02957 R5 2.01825 0.00251 0.00153 0.00567 0.00783 2.02608 R6 4.35037 -0.00644 0.00000 0.00000 0.00000 4.35038 R7 4.80814 0.00010 0.07073 -0.02936 0.04068 4.84882 R8 2.02986 0.00000 0.00074 -0.00037 0.00037 2.03023 R9 2.00950 0.00431 -0.00003 0.01037 0.01094 2.02044 R10 4.15740 -0.01553 0.00000 0.00000 0.00000 4.15740 R11 4.53276 -0.00051 0.05190 0.07714 0.12841 4.66117 R12 4.63722 0.00162 0.07110 0.10688 0.17831 4.81554 R13 2.03284 0.00044 -0.00018 0.00161 0.00143 2.03427 R14 2.57728 0.00256 -0.00267 0.00642 0.00375 2.58102 R15 2.62263 0.00280 0.00298 0.00441 0.00730 2.62992 R16 2.02833 -0.00021 0.00047 -0.00092 -0.00045 2.02788 R17 2.02116 0.00170 -0.00018 0.00496 0.00478 2.02594 R18 2.02771 0.00058 0.00097 0.00058 0.00134 2.02905 R19 2.02355 0.00105 0.00052 0.00244 0.00296 2.02650 A1 2.07061 -0.00126 0.00166 -0.00666 -0.00545 2.06515 A2 2.04380 0.00081 -0.00319 0.01014 0.00648 2.05028 A3 2.14804 0.00051 -0.00202 -0.00322 -0.00643 2.14161 A4 2.10720 0.00020 -0.00128 -0.00357 -0.00569 2.10151 A5 2.09634 0.00084 -0.00377 0.01475 0.00880 2.10514 A6 1.72968 -0.00272 -0.00242 -0.01050 -0.01284 1.71684 A7 2.01249 -0.00063 -0.00630 0.00619 -0.00255 2.00993 A8 1.74360 -0.00077 0.00883 -0.01599 -0.00734 1.73625 A9 2.09810 0.00003 -0.00259 -0.00785 -0.01209 2.08601 A10 2.11871 -0.00226 -0.00273 -0.00804 -0.01490 2.10380 A11 1.77155 -0.00085 0.01638 -0.01319 0.00296 1.77452 A12 1.99865 0.00070 -0.00650 0.00743 -0.00234 1.99631 A13 1.75351 -0.00137 0.00158 -0.00175 0.00029 1.75380 A14 1.44197 -0.00720 -0.02029 -0.03641 -0.05680 1.38518 A15 2.06134 0.00081 -0.00033 0.00309 0.00226 2.06360 A16 2.05731 -0.00027 -0.00136 -0.00111 -0.00293 2.05438 A17 2.14568 -0.00062 -0.00162 -0.00380 -0.00691 2.13877 A18 1.70552 -0.00053 0.01544 -0.00449 0.01089 1.71641 A19 1.72466 0.00036 -0.00385 -0.00110 -0.00531 1.71935 A20 1.55945 0.00086 0.02409 0.00561 0.03031 1.58976 A21 1.52060 -0.00056 0.01504 -0.00692 0.00823 1.52882 A22 1.48745 -0.00016 0.00189 -0.00466 -0.00239 1.48506 A23 1.99010 0.00136 0.01910 0.00933 0.02791 2.01802 A24 2.11160 -0.00007 0.00042 -0.00471 -0.00500 2.10660 A25 2.09838 0.00055 -0.00417 0.01085 0.00390 2.10228 A26 2.02797 -0.00069 -0.00400 -0.00587 -0.01091 2.01707 A27 1.74456 0.00152 0.00211 0.00339 0.00542 1.74998 A28 1.67491 0.00155 0.01459 0.01728 0.03141 1.70631 A29 1.62376 0.00106 0.02938 0.01456 0.04471 1.66847 A30 1.56768 0.00029 0.00786 0.00352 0.01217 1.57985 A31 2.07427 0.00241 0.02415 0.00985 0.03324 2.10751 A32 2.09236 -0.00140 -0.00303 -0.00897 -0.01372 2.07864 A33 2.10201 -0.00039 -0.00408 -0.00224 -0.00947 2.09254 A34 2.02510 0.00025 -0.00412 -0.00187 -0.01071 2.01439 D1 0.17926 -0.00055 0.02391 -0.00181 0.02194 0.20120 D2 2.91737 0.00045 -0.02647 0.04949 0.02298 2.94035 D3 -1.69398 0.00215 0.01523 0.02596 0.04127 -1.65271 D4 3.09693 -0.00015 -0.00485 0.00078 -0.00419 3.09273 D5 -0.44816 0.00086 -0.05523 0.05208 -0.00315 -0.45130 D6 1.22368 0.00255 -0.01352 0.02856 0.01513 1.23882 D7 -0.21996 -0.00067 -0.02881 -0.00639 -0.03495 -0.25491 D8 -2.95330 0.00358 0.02560 0.01627 0.04150 -2.91180 D9 1.69039 -0.00293 -0.01680 -0.02095 -0.03765 1.65274 D10 -3.14082 -0.00082 -0.00066 -0.00697 -0.00762 3.13475 D11 0.40902 0.00343 0.05375 0.01569 0.06883 0.47785 D12 -1.23047 -0.00309 0.01135 -0.02153 -0.01031 -1.24079 D13 -0.96078 -0.00064 -0.00474 -0.01322 -0.01888 -0.97966 D14 -3.11007 -0.00052 -0.00831 -0.00678 -0.01521 -3.12528 D15 1.14119 0.00001 -0.00781 -0.00170 -0.00893 1.13226 D16 -3.11797 0.00025 -0.00534 -0.00118 -0.00678 -3.12475 D17 1.01593 0.00037 -0.00890 0.00526 -0.00311 1.01282 D18 -1.01600 0.00090 -0.00841 0.01034 0.00317 -1.01282 D19 -2.13584 -0.00321 -0.02776 -0.00074 -0.02836 -2.16420 D20 1.39239 0.00092 0.02352 0.02384 0.04636 1.43874 D21 0.92097 0.00042 -0.01035 0.00295 -0.00675 0.91422 D22 3.04677 -0.00026 -0.00959 -0.00092 -0.01083 3.03594 D23 -1.20178 0.00031 -0.01179 0.00120 -0.00947 -1.21125 D24 3.08593 -0.00035 -0.00733 -0.01095 -0.01866 3.06727 D25 -1.07145 -0.00104 -0.00656 -0.01482 -0.02274 -1.09420 D26 0.96318 -0.00046 -0.00876 -0.01269 -0.02139 0.94179 D27 -2.20281 0.00035 -0.01513 -0.00709 -0.02353 -2.22634 D28 -1.65022 -0.00011 0.01860 0.01356 0.03257 -1.61765 D29 -1.25759 0.00049 0.01255 0.01696 0.02898 -1.22861 D30 0.18546 -0.00003 0.02404 0.00785 0.03178 0.21724 D31 2.99640 -0.00089 -0.01845 0.00776 -0.01033 2.98607 D32 1.27935 -0.00052 -0.00999 0.00341 -0.00620 1.27315 D33 1.67198 0.00007 -0.01604 0.00680 -0.00979 1.66218 D34 3.11503 -0.00045 -0.00455 -0.00230 -0.00699 3.10804 D35 -0.35722 -0.00131 -0.04704 -0.00239 -0.04910 -0.40632 D36 1.64495 -0.00040 -0.00390 -0.01132 -0.01573 1.62922 D37 1.21951 -0.00130 -0.00182 -0.00611 -0.00735 1.21215 D38 -0.15028 -0.00278 -0.02176 -0.03130 -0.05218 -0.20246 D39 -2.90120 0.00170 0.03141 0.00755 0.03824 -2.86296 D40 -1.28507 -0.00011 0.02459 -0.00167 0.02225 -1.26283 D41 -1.71052 -0.00101 0.02667 0.00354 0.03063 -1.67990 D42 -3.08031 -0.00249 0.00673 -0.02165 -0.01420 -3.09451 D43 0.45196 0.00200 0.05990 0.01719 0.07622 0.52818 Item Value Threshold Converged? Maximum Force 0.004067 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.118334 0.001800 NO RMS Displacement 0.021498 0.001200 NO Predicted change in Energy=-1.289285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002260 -1.431364 -0.704111 2 1 0 0.103819 -2.382219 -0.209824 3 6 0 1.132202 -0.697663 -0.937731 4 1 0 2.103011 -1.137396 -0.804911 5 1 0 1.103839 0.158174 -1.582907 6 6 0 -1.277450 -0.894255 -0.806031 7 1 0 -2.130517 -1.519430 -0.617196 8 1 0 -1.470260 -0.070009 -1.459158 9 6 0 -0.186860 1.163184 0.757854 10 1 0 -0.272638 2.099547 0.233735 11 6 0 1.059890 0.635282 0.937846 12 1 0 1.936759 1.224075 0.748152 13 1 0 1.202841 -0.216166 1.573425 14 6 0 -1.348826 0.422955 0.954611 15 1 0 -2.299471 0.880492 0.755034 16 1 0 -1.361956 -0.369165 1.677363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076456 0.000000 3 C 1.367356 2.103603 0.000000 4 H 2.123613 2.429091 1.074001 0.000000 5 H 2.124239 3.055976 1.072154 1.811664 0.000000 6 C 1.391593 2.115988 2.421242 3.389194 2.716924 7 H 2.136364 2.429530 3.379849 4.254874 3.769352 8 H 2.142825 3.063474 2.727388 3.786241 2.587154 9 C 2.984089 3.686567 2.842127 3.602556 2.855716 10 H 3.663667 4.519368 3.342199 4.147324 2.993962 11 C 2.843524 3.366976 2.302121 2.695865 2.565884 12 H 3.592034 4.157252 2.680036 2.831287 2.695132 13 H 2.846976 3.013240 2.557878 2.704710 3.179995 14 C 2.831129 3.366762 3.315455 4.176816 3.539021 15 H 3.573758 4.165577 4.139131 5.087941 4.191686 16 H 2.942919 3.124478 3.628699 4.331035 4.121601 6 7 8 9 10 6 C 0.000000 7 H 1.074350 0.000000 8 H 1.069173 1.801572 0.000000 9 C 2.805027 3.586779 2.843066 0.000000 10 H 3.324697 4.156055 3.001193 1.076491 0.000000 11 C 3.292984 4.152064 3.555941 1.365819 2.101303 12 H 4.151378 5.092517 4.260827 2.124514 2.431565 13 H 3.503350 4.196260 4.045169 2.121092 3.055214 14 C 2.199999 2.618106 2.466584 1.391696 2.118679 15 H 2.575107 2.769691 2.548272 2.131443 2.421962 16 H 2.539706 2.679328 3.152616 2.138794 3.060263 11 12 13 14 15 11 C 0.000000 12 H 1.073108 0.000000 13 H 1.072082 1.814939 0.000000 14 C 2.418114 3.388139 2.702298 0.000000 15 H 3.373255 4.250146 3.760134 1.073730 0.000000 16 H 2.724176 3.779334 2.571458 1.072380 1.814185 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 1.466436 -0.031111 0.296541 2 1 0 1.864386 -0.038870 1.296708 3 6 0 1.156627 1.174605 -0.269083 4 1 0 1.475440 2.089979 0.193438 5 1 0 0.934674 1.245860 -1.315589 6 6 0 1.030161 -1.243020 -0.230216 7 1 0 1.309403 -2.161243 0.252608 8 1 0 0.824333 -1.338621 -1.275025 9 6 0 -1.455425 0.054925 -0.303554 10 1 0 -1.821701 0.077012 -1.315576 11 6 0 -1.079821 1.234461 0.273575 12 1 0 -1.329320 2.172340 -0.184349 13 1 0 -0.845944 1.277654 1.318943 14 6 0 -1.119038 -1.183042 0.235981 15 1 0 -1.405882 -2.075877 -0.286955 16 1 0 -0.999035 -1.289143 1.296330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598265 3.5442786 2.2763049 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 226.4128839719 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.000338 0.003387 0.013023 Ang= -1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724338. 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) = -231.613285547 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0022 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 0.002067596 0.000615606 0.002064204 2 1 0.000319476 0.000470337 0.000269631 3 6 -0.000373397 0.001516738 0.001294291 4 1 0.000055832 0.000370716 0.000935664 5 1 -0.000526305 0.000772675 0.001245463 6 6 -0.004684932 0.015161988 0.019825185 7 1 0.000036829 -0.000171168 0.000353937 8 1 0.001495648 0.000054283 -0.005053298 9 6 0.002418467 0.000944488 -0.001323098 10 1 0.000178021 -0.000462812 -0.000390946 11 6 0.000446951 -0.002755266 -0.002324436 12 1 0.000417261 -0.000101546 -0.000572254 13 1 0.000139958 0.000027655 0.000017490 14 6 -0.001288128 -0.016479629 -0.019403068 15 1 -0.000842497 0.000347788 0.002789491 16 1 0.000139220 -0.000311853 0.000271744 ------------------------------------------------------------------- Cartesian Forces: Max 0.019825185 RMS 0.005344014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017004034 RMS 0.002321878 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.60D-03 DEPred=-1.29D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 1.4270D+00 9.3300D-01 Trust test= 1.24D+00 RLast= 3.11D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01470 0.01512 0.02269 0.02288 0.02580 Eigenvalues --- 0.03041 0.03406 0.04269 0.04523 0.05469 Eigenvalues --- 0.05778 0.07058 0.07587 0.08118 0.08234 Eigenvalues --- 0.08750 0.09445 0.09650 0.09817 0.11809 Eigenvalues --- 0.12829 0.13944 0.15425 0.15548 0.15583 Eigenvalues --- 0.20147 0.31715 0.33880 0.34918 0.36536 Eigenvalues --- 0.36567 0.36767 0.36889 0.36943 0.36969 Eigenvalues --- 0.36979 0.42366 0.45377 0.47539 0.52517 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.78621811D-04 EMin= 1.46968315D-02 Quartic linear search produced a step of 0.41708. Iteration 1 RMS(Cart)= 0.01346870 RMS(Int)= 0.00029220 Iteration 2 RMS(Cart)= 0.00019254 RMS(Int)= 0.00021589 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021589 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03421 -0.00026 0.00051 -0.00121 -0.00070 2.03350 R2 2.58393 -0.00028 0.00227 -0.00499 -0.00274 2.58118 R3 2.62973 0.00285 0.00186 0.00513 0.00699 2.63672 R4 2.02957 0.00001 0.00039 -0.00019 0.00020 2.02977 R5 2.02608 0.00051 0.00327 -0.00298 0.00028 2.02636 R6 4.35038 -0.00664 0.00000 0.00000 0.00000 4.35038 R7 4.84882 -0.00106 0.01697 -0.02053 -0.00359 4.84523 R8 2.03023 0.00013 0.00015 0.00039 0.00055 2.03077 R9 2.02044 0.00229 0.00456 0.00166 0.00651 2.02696 R10 4.15740 -0.01700 0.00000 0.00000 0.00000 4.15739 R11 4.66117 -0.00278 0.05356 0.03371 0.08699 4.74816 R12 4.81554 -0.00039 0.07437 0.06267 0.13726 4.95279 R13 2.03427 -0.00023 0.00060 -0.00110 -0.00050 2.03378 R14 2.58102 -0.00046 0.00156 -0.00288 -0.00132 2.57970 R15 2.62992 0.00297 0.00304 0.00626 0.00932 2.63925 R16 2.02788 0.00039 -0.00019 0.00154 0.00135 2.02923 R17 2.02594 0.00001 0.00199 -0.00155 0.00045 2.02639 R18 2.02905 0.00105 0.00056 0.00130 0.00177 2.03083 R19 2.02650 0.00041 0.00123 0.00031 0.00154 2.02804 A1 2.06515 -0.00093 -0.00228 -0.00238 -0.00463 2.06052 A2 2.05028 -0.00007 0.00270 0.00213 0.00481 2.05509 A3 2.14161 0.00119 -0.00268 0.00199 -0.00083 2.14077 A4 2.10151 0.00065 -0.00237 0.00462 0.00206 2.10357 A5 2.10514 -0.00017 0.00367 -0.00120 0.00240 2.10753 A6 1.71684 -0.00249 -0.00535 -0.00154 -0.00690 1.70995 A7 2.00993 -0.00013 -0.00107 0.00559 0.00445 2.01438 A8 1.73625 -0.00091 -0.00306 -0.01166 -0.01474 1.72151 A9 2.08601 0.00075 -0.00504 0.00234 -0.00301 2.08300 A10 2.10380 -0.00275 -0.00622 -0.00639 -0.01317 2.09064 A11 1.77452 -0.00134 0.00124 -0.01482 -0.01373 1.76078 A12 1.99631 0.00048 -0.00098 0.00452 0.00276 1.99906 A13 1.75380 -0.00165 0.00012 -0.00333 -0.00323 1.75057 A14 1.38518 -0.00674 -0.02369 -0.02181 -0.04540 1.33978 A15 2.06360 0.00022 0.00094 -0.00197 -0.00113 2.06246 A16 2.05438 -0.00039 -0.00122 0.00039 -0.00088 2.05350 A17 2.13877 0.00024 -0.00288 0.00244 -0.00063 2.13815 A18 1.71641 -0.00096 0.00454 -0.00686 -0.00241 1.71400 A19 1.71935 0.00042 -0.00221 -0.00276 -0.00499 1.71436 A20 1.58976 -0.00014 0.01264 -0.00238 0.01028 1.60005 A21 1.52882 -0.00092 0.00343 -0.00665 -0.00329 1.52553 A22 1.48506 0.00033 -0.00100 -0.00364 -0.00463 1.48043 A23 2.01802 0.00004 0.01164 -0.00100 0.01063 2.02865 A24 2.10660 0.00038 -0.00209 0.00249 0.00039 2.10698 A25 2.10228 -0.00003 0.00163 0.00058 0.00199 2.10427 A26 2.01707 -0.00009 -0.00455 0.00128 -0.00333 2.01374 A27 1.74998 0.00115 0.00226 -0.00161 0.00066 1.75064 A28 1.70631 0.00108 0.01310 0.00817 0.02107 1.72738 A29 1.66847 -0.00020 0.01865 -0.00251 0.01644 1.68490 A30 1.57985 0.00024 0.00507 -0.00516 0.00019 1.58004 A31 2.10751 0.00068 0.01386 -0.00411 0.00943 2.11693 A32 2.07864 -0.00071 -0.00572 0.00456 -0.00169 2.07694 A33 2.09254 -0.00031 -0.00395 -0.00289 -0.00749 2.08504 A34 2.01439 0.00008 -0.00447 -0.00358 -0.00910 2.00529 D1 0.20120 -0.00085 0.00915 -0.00660 0.00252 0.20372 D2 2.94035 0.00013 0.00959 0.02067 0.03022 2.97057 D3 -1.65271 0.00166 0.01721 0.00696 0.02408 -1.62864 D4 3.09273 0.00000 -0.00175 0.00186 0.00012 3.09285 D5 -0.45130 0.00099 -0.00131 0.02913 0.02782 -0.42349 D6 1.23882 0.00251 0.00631 0.01542 0.02168 1.26050 D7 -0.25491 -0.00019 -0.01458 0.00355 -0.01099 -0.26589 D8 -2.91180 0.00321 0.01731 0.00122 0.01836 -2.89344 D9 1.65274 -0.00279 -0.01570 -0.00951 -0.02526 1.62748 D10 3.13475 -0.00092 -0.00318 -0.00424 -0.00733 3.12742 D11 0.47785 0.00248 0.02871 -0.00657 0.02202 0.49987 D12 -1.24079 -0.00352 -0.00430 -0.01730 -0.02160 -1.26239 D13 -0.97966 0.00011 -0.00788 0.00423 -0.00359 -0.98325 D14 -3.12528 -0.00013 -0.00634 0.00425 -0.00201 -3.12729 D15 1.13226 -0.00005 -0.00372 0.00363 0.00006 1.13232 D16 -3.12475 0.00042 -0.00283 0.00313 0.00023 -3.12452 D17 1.01282 0.00017 -0.00130 0.00315 0.00181 1.01463 D18 -1.01282 0.00025 0.00132 0.00253 0.00387 -1.00895 D19 -2.16420 -0.00281 -0.01183 0.00532 -0.00650 -2.17070 D20 1.43874 0.00030 0.01933 0.00347 0.02275 1.46149 D21 0.91422 -0.00014 -0.00281 0.00831 0.00561 0.91983 D22 3.03594 -0.00026 -0.00452 0.01509 0.01042 3.04636 D23 -1.21125 -0.00002 -0.00395 0.01237 0.00869 -1.20256 D24 3.06727 -0.00041 -0.00778 0.00431 -0.00358 3.06369 D25 -1.09420 -0.00053 -0.00949 0.01109 0.00123 -1.09297 D26 0.94179 -0.00029 -0.00892 0.00837 -0.00050 0.94129 D27 -2.22634 0.00079 -0.00981 0.01486 0.00510 -2.22124 D28 -1.61765 -0.00094 0.01358 -0.00275 0.01093 -1.60673 D29 -1.22861 -0.00074 0.01209 -0.00122 0.01092 -1.21769 D30 0.21724 -0.00095 0.01326 -0.00978 0.00347 0.22072 D31 2.98607 -0.00018 -0.00431 0.00410 -0.00017 2.98590 D32 1.27315 -0.00070 -0.00259 0.00130 -0.00121 1.27193 D33 1.66218 -0.00050 -0.00408 0.00282 -0.00122 1.66097 D34 3.10804 -0.00071 -0.00291 -0.00574 -0.00867 3.09937 D35 -0.40632 0.00006 -0.02048 0.00815 -0.01231 -0.41863 D36 1.62922 -0.00049 -0.00656 -0.00901 -0.01580 1.61342 D37 1.21215 -0.00098 -0.00307 -0.00387 -0.00661 1.20554 D38 -0.20246 -0.00226 -0.02176 -0.01929 -0.04080 -0.24326 D39 -2.86296 -0.00010 0.01595 -0.01393 0.00186 -2.86110 D40 -1.26283 -0.00081 0.00928 -0.01271 -0.00368 -1.26651 D41 -1.67990 -0.00130 0.01277 -0.00757 0.00550 -1.67439 D42 -3.09451 -0.00258 -0.00592 -0.02299 -0.02868 -3.12319 D43 0.52818 -0.00042 0.03179 -0.01763 0.01397 0.54215 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.086271 0.001800 NO RMS Displacement 0.013497 0.001200 NO Predicted change in Energy=-3.957394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000060 -1.425374 -0.699882 2 1 0 0.105840 -2.365163 -0.186522 3 6 0 1.128441 -0.695134 -0.942636 4 1 0 2.100447 -1.129307 -0.799806 5 1 0 1.098015 0.164756 -1.582556 6 6 0 -1.283099 -0.889452 -0.815823 7 1 0 -2.134902 -1.516164 -0.624743 8 1 0 -1.465444 -0.087854 -1.504811 9 6 0 -0.183723 1.159198 0.760310 10 1 0 -0.268499 2.091974 0.230208 11 6 0 1.062021 0.630148 0.938580 12 1 0 1.940142 1.216865 0.744260 13 1 0 1.207996 -0.217335 1.579150 14 6 0 -1.349813 0.415408 0.954172 15 1 0 -2.301403 0.883898 0.781238 16 1 0 -1.359316 -0.370422 1.685012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076084 0.000000 3 C 1.365904 2.099147 0.000000 4 H 2.123622 2.425266 1.074105 0.000000 5 H 2.124476 3.055129 1.072303 1.814433 0.000000 6 C 1.395293 2.122003 2.422677 3.392074 2.714579 7 H 2.138093 2.435932 3.380023 4.256582 3.767579 8 H 2.141080 3.064793 2.722695 3.781168 2.577049 9 C 2.974207 3.660800 2.839075 3.590077 2.849700 10 H 3.648132 4.492201 3.330912 4.129102 2.977859 11 C 2.835092 3.339465 2.302121 2.682536 2.563984 12 H 3.582089 4.130610 2.675858 2.813247 2.688900 13 H 2.848288 2.990905 2.567883 2.699554 3.186608 14 C 2.818902 3.339414 3.312541 4.167359 3.534074 15 H 3.580871 4.157857 4.150772 5.092050 4.202467 16 H 2.940786 3.102953 3.633030 4.326683 4.123335 6 7 8 9 10 6 C 0.000000 7 H 1.074639 0.000000 8 H 1.072620 1.806312 0.000000 9 C 2.808877 3.589294 2.885952 0.000000 10 H 3.318508 4.151272 3.032263 1.076227 0.000000 11 C 3.299500 4.155833 3.588003 1.365120 2.099764 12 H 4.154481 5.094075 4.284697 2.124709 2.430671 13 H 3.520396 4.209402 4.083486 2.121844 3.054928 14 C 2.199999 2.615398 2.512616 1.396628 2.122319 15 H 2.594671 2.786539 2.620906 2.135602 2.428123 16 H 2.555265 2.692438 3.204072 2.139353 3.061002 11 12 13 14 15 11 C 0.000000 12 H 1.073822 0.000000 13 H 1.072318 1.813837 0.000000 14 C 2.421425 3.392669 2.708015 0.000000 15 H 3.376650 4.254755 3.763676 1.074668 0.000000 16 H 2.724184 3.780334 2.574050 1.073195 1.810429 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 1.456527 -0.012271 0.305780 2 1 0 1.827315 -0.008392 1.315957 3 6 0 1.143070 1.186896 -0.268188 4 1 0 1.435978 2.108574 0.199164 5 1 0 0.920492 1.252166 -1.315104 6 6 0 1.049760 -1.233716 -0.232230 7 1 0 1.337672 -2.146487 0.256447 8 1 0 0.893438 -1.324613 -1.289497 9 6 0 -1.453194 0.038782 -0.308078 10 1 0 -1.806322 0.055488 -1.324585 11 6 0 -1.095132 1.222823 0.269324 12 1 0 -1.349294 2.157855 -0.193504 13 1 0 -0.874842 1.273738 1.317535 14 6 0 -1.099724 -1.198357 0.235167 15 1 0 -1.397110 -2.095838 -0.275718 16 1 0 -0.995166 -1.297429 1.298651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5454024 3.5519920 2.2797817 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 226.3326686689 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000441 0.002301 -0.006409 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724366. 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) = -231.613801272 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 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 0.002684707 0.000756435 0.000849618 2 1 -0.000354314 0.000001728 0.000064476 3 6 -0.001110416 0.000518724 0.001837045 4 1 -0.000128003 0.000384779 0.000485426 5 1 -0.000353967 0.000241985 0.000780361 6 6 -0.002966397 0.015767249 0.020676599 7 1 0.000089211 0.000154249 0.000122351 8 1 0.000976657 -0.000298559 -0.001450566 9 6 0.001747694 -0.000653771 -0.001832591 10 1 -0.000028554 -0.000073799 -0.000032658 11 6 -0.000266050 -0.000512337 -0.000765080 12 1 -0.000077875 -0.000176906 -0.000617658 13 1 -0.000154872 -0.000407480 -0.000665108 14 6 -0.000283431 -0.014613738 -0.020033001 15 1 -0.000148182 -0.000142815 0.001346432 16 1 0.000373793 -0.000945744 -0.000765646 ------------------------------------------------------------------- Cartesian Forces: Max 0.020676599 RMS 0.005264025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017214153 RMS 0.002263771 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.16D-04 DEPred=-3.96D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.5691D+00 5.9886D-01 Trust test= 1.30D+00 RLast= 2.00D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01068 0.01607 0.02271 0.02291 0.02639 Eigenvalues --- 0.03005 0.03518 0.04128 0.04622 0.05511 Eigenvalues --- 0.05793 0.07039 0.07582 0.08029 0.08200 Eigenvalues --- 0.08741 0.09587 0.09617 0.09905 0.11696 Eigenvalues --- 0.12658 0.13949 0.15412 0.15581 0.15763 Eigenvalues --- 0.20193 0.31426 0.33827 0.34844 0.36537 Eigenvalues --- 0.36568 0.36767 0.36873 0.36944 0.36975 Eigenvalues --- 0.36998 0.42347 0.44837 0.47525 0.53635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.05303155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46974 -0.46974 Iteration 1 RMS(Cart)= 0.01076553 RMS(Int)= 0.00011200 Iteration 2 RMS(Cart)= 0.00009329 RMS(Int)= 0.00007032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007032 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00001 -0.00033 0.00037 0.00004 2.03355 R2 2.58118 -0.00137 -0.00129 -0.00303 -0.00435 2.57683 R3 2.63672 0.00180 0.00328 0.00154 0.00482 2.64154 R4 2.02977 -0.00021 0.00009 -0.00078 -0.00069 2.02908 R5 2.02636 0.00041 0.00013 0.00014 0.00026 2.02662 R6 4.35038 -0.00546 0.00000 0.00000 0.00000 4.35038 R7 4.84523 -0.00071 -0.00169 -0.01304 -0.01471 4.83052 R8 2.03077 -0.00014 0.00026 -0.00072 -0.00047 2.03031 R9 2.02696 0.00161 0.00306 -0.00059 0.00263 2.02959 R10 4.15739 -0.01721 0.00000 0.00000 0.00000 4.15739 R11 4.74816 -0.00435 0.04086 0.00454 0.04529 4.79345 R12 4.95279 -0.00175 0.06448 0.02273 0.08723 5.04002 R13 2.03378 -0.00005 -0.00023 0.00021 -0.00002 2.03375 R14 2.57970 -0.00158 -0.00062 -0.00254 -0.00316 2.57654 R15 2.63925 0.00089 0.00438 -0.00027 0.00414 2.64339 R16 2.02923 -0.00005 0.00063 -0.00069 -0.00006 2.02917 R17 2.02639 -0.00010 0.00021 -0.00004 0.00017 2.02656 R18 2.03083 0.00076 0.00083 -0.00081 0.00003 2.03086 R19 2.02804 0.00017 0.00072 0.00029 0.00101 2.02905 A1 2.06052 0.00004 -0.00217 0.00527 0.00313 2.06365 A2 2.05509 -0.00057 0.00226 -0.00148 0.00081 2.05590 A3 2.14077 0.00068 -0.00039 -0.00328 -0.00374 2.13703 A4 2.10357 0.00056 0.00097 0.00229 0.00316 2.10673 A5 2.10753 -0.00011 0.00113 -0.00146 -0.00044 2.10709 A6 1.70995 -0.00251 -0.00324 0.00350 0.00020 1.71015 A7 2.01438 -0.00021 0.00209 0.00196 0.00392 2.01830 A8 1.72151 -0.00025 -0.00692 -0.00455 -0.01143 1.71008 A9 2.08300 0.00047 -0.00141 0.00101 -0.00050 2.08250 A10 2.09064 -0.00255 -0.00619 -0.00135 -0.00758 2.08306 A11 1.76078 -0.00068 -0.00645 -0.00502 -0.01154 1.74924 A12 1.99906 0.00037 0.00130 0.00185 0.00298 2.00204 A13 1.75057 -0.00164 -0.00152 -0.00052 -0.00213 1.74843 A14 1.33978 -0.00607 -0.02132 -0.00780 -0.02903 1.31076 A15 2.06246 0.00050 -0.00053 0.00332 0.00278 2.06524 A16 2.05350 -0.00049 -0.00041 0.00070 0.00030 2.05380 A17 2.13815 0.00007 -0.00029 -0.00246 -0.00280 2.13535 A18 1.71400 -0.00071 -0.00113 -0.00190 -0.00307 1.71093 A19 1.71436 0.00045 -0.00234 -0.00169 -0.00405 1.71031 A20 1.60005 -0.00063 0.00483 -0.00603 -0.00117 1.59888 A21 1.52553 -0.00065 -0.00155 -0.00153 -0.00311 1.52242 A22 1.48043 0.00035 -0.00217 -0.00331 -0.00546 1.47497 A23 2.02865 -0.00049 0.00499 -0.00475 0.00026 2.02891 A24 2.10698 0.00024 0.00018 0.00033 0.00052 2.10750 A25 2.10427 -0.00008 0.00094 0.00067 0.00157 2.10584 A26 2.01374 0.00016 -0.00156 0.00248 0.00091 2.01465 A27 1.75064 0.00121 0.00031 -0.00169 -0.00149 1.74915 A28 1.72738 0.00110 0.00990 0.00330 0.01315 1.74053 A29 1.68490 -0.00080 0.00772 -0.00754 0.00034 1.68524 A30 1.58004 0.00029 0.00009 -0.00692 -0.00678 1.57327 A31 2.11693 -0.00007 0.00443 -0.00654 -0.00234 2.11459 A32 2.07694 -0.00105 -0.00080 0.00318 0.00226 2.07921 A33 2.08504 0.00003 -0.00352 -0.00148 -0.00511 2.07993 A34 2.00529 0.00025 -0.00427 0.00125 -0.00323 2.00206 D1 0.20372 -0.00067 0.00118 -0.00470 -0.00354 0.20018 D2 2.97057 0.00001 0.01419 0.00445 0.01868 2.98925 D3 -1.62864 0.00109 0.01131 -0.00221 0.00910 -1.61954 D4 3.09285 -0.00008 0.00006 -0.00250 -0.00249 3.09037 D5 -0.42349 0.00060 0.01307 0.00665 0.01974 -0.40375 D6 1.26050 0.00168 0.01018 -0.00001 0.01016 1.27065 D7 -0.26589 -0.00031 -0.00516 0.00100 -0.00413 -0.27002 D8 -2.89344 0.00327 0.00862 -0.00280 0.00584 -2.88760 D9 1.62748 -0.00256 -0.01187 -0.00253 -0.01443 1.61305 D10 3.12742 -0.00098 -0.00344 -0.00212 -0.00550 3.12192 D11 0.49987 0.00260 0.01034 -0.00592 0.00446 0.50433 D12 -1.26239 -0.00323 -0.01015 -0.00565 -0.01580 -1.27820 D13 -0.98325 0.00017 -0.00169 0.00458 0.00295 -0.98031 D14 -3.12729 -0.00001 -0.00094 0.00519 0.00427 -3.12302 D15 1.13232 -0.00011 0.00003 0.00390 0.00396 1.13627 D16 -3.12452 0.00034 0.00011 0.00243 0.00257 -3.12196 D17 1.01463 0.00016 0.00085 0.00304 0.00389 1.01851 D18 -1.00895 0.00006 0.00182 0.00176 0.00358 -1.00538 D19 -2.17070 -0.00322 -0.00305 0.00097 -0.00199 -2.17269 D20 1.46149 0.00011 0.01069 -0.00248 0.00833 1.46982 D21 0.91983 0.00028 0.00263 0.01279 0.01541 0.93525 D22 3.04636 -0.00014 0.00489 0.01669 0.02152 3.06788 D23 -1.20256 0.00017 0.00408 0.01690 0.02103 -1.18153 D24 3.06369 -0.00001 -0.00168 0.01199 0.01030 3.07399 D25 -1.09297 -0.00043 0.00058 0.01589 0.01641 -1.07656 D26 0.94129 -0.00012 -0.00023 0.01610 0.01592 0.95721 D27 -2.22124 0.00067 0.00240 0.01593 0.01846 -2.20278 D28 -1.60673 -0.00117 0.00513 -0.00727 -0.00210 -1.60883 D29 -1.21769 -0.00101 0.00513 -0.00561 -0.00046 -1.21815 D30 0.22072 -0.00102 0.00163 -0.01044 -0.00881 0.21191 D31 2.98590 0.00003 -0.00008 0.00088 0.00082 2.98672 D32 1.27193 -0.00085 -0.00057 -0.00023 -0.00078 1.27116 D33 1.66097 -0.00068 -0.00057 0.00142 0.00086 1.66183 D34 3.09937 -0.00070 -0.00407 -0.00341 -0.00748 3.09189 D35 -0.41863 0.00035 -0.00578 0.00791 0.00215 -0.41648 D36 1.61342 -0.00027 -0.00742 -0.00257 -0.01009 1.60334 D37 1.20554 -0.00059 -0.00311 0.00052 -0.00243 1.20311 D38 -0.24326 -0.00199 -0.01916 -0.00657 -0.02571 -0.26896 D39 -2.86110 -0.00046 0.00087 -0.01311 -0.01225 -2.87335 D40 -1.26651 -0.00073 -0.00173 -0.00995 -0.01176 -1.27827 D41 -1.67439 -0.00105 0.00259 -0.00686 -0.00411 -1.67850 D42 -3.12319 -0.00245 -0.01347 -0.01395 -0.02738 3.13261 D43 0.54215 -0.00092 0.00656 -0.02048 -0.01392 0.52823 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.047051 0.001800 NO RMS Displacement 0.010788 0.001200 NO Predicted change in Energy=-1.316805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003143 -1.423924 -0.694967 2 1 0 0.096821 -2.358908 -0.171692 3 6 0 1.124817 -0.697945 -0.940062 4 1 0 2.097108 -1.126929 -0.786626 5 1 0 1.093527 0.165384 -1.575523 6 6 0 -1.285729 -0.883447 -0.824672 7 1 0 -2.140631 -1.506362 -0.636421 8 1 0 -1.454213 -0.090961 -1.529710 9 6 0 -0.182436 1.158289 0.757309 10 1 0 -0.271786 2.089589 0.225393 11 6 0 1.062769 0.632902 0.937371 12 1 0 1.940090 1.217947 0.734752 13 1 0 1.211645 -0.213328 1.579082 14 6 0 -1.346789 0.408654 0.954862 15 1 0 -2.302332 0.877444 0.806125 16 1 0 -1.343074 -0.382363 1.680929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076106 0.000000 3 C 1.363602 2.099039 0.000000 4 H 2.123125 2.428387 1.073740 0.000000 5 H 2.122254 3.055522 1.072440 1.816481 0.000000 6 C 1.397844 2.124809 2.420426 3.391802 2.706415 7 H 2.139878 2.439057 3.377704 4.257342 3.759843 8 H 2.139905 3.064882 2.714316 3.773232 2.561013 9 C 2.968009 3.648520 2.834711 3.578027 2.838318 10 H 3.641978 4.481370 3.328533 4.120902 2.968155 11 C 2.833943 3.333767 2.302121 2.671896 2.556199 12 H 3.577671 4.124703 2.672137 2.799587 2.676178 13 H 2.848254 2.985223 2.566804 2.686129 3.179451 14 C 2.808142 3.318514 3.305168 4.153459 3.523800 15 H 3.582715 4.145605 4.156486 5.090132 4.208460 16 H 2.919785 3.067936 3.613817 4.298611 4.103843 6 7 8 9 10 6 C 0.000000 7 H 1.074392 0.000000 8 H 1.074010 1.809004 0.000000 9 C 2.808666 3.588506 2.899741 0.000000 10 H 3.312048 4.143207 3.038637 1.076215 0.000000 11 C 3.304475 4.161135 3.598008 1.363448 2.099973 12 H 4.153741 5.094532 4.285127 2.123484 2.431379 13 H 3.530435 4.221154 4.097116 2.121345 3.055564 14 C 2.199998 2.613360 2.536582 1.398820 2.124453 15 H 2.606476 2.790989 2.667066 2.138975 2.435090 16 H 2.555858 2.696216 3.225750 2.138635 3.062155 11 12 13 14 15 11 C 0.000000 12 H 1.073789 0.000000 13 H 1.072410 1.814407 0.000000 14 C 2.420034 3.392194 2.705937 0.000000 15 H 3.376527 4.256663 3.759691 1.074685 0.000000 16 H 2.715092 3.772984 2.562330 1.073730 1.809025 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 1.451167 0.011992 0.311105 2 1 0 1.809707 0.018169 1.325706 3 6 0 1.121631 1.203668 -0.263982 4 1 0 1.386064 2.131573 0.207173 5 1 0 0.894089 1.262817 -1.310335 6 6 0 1.073290 -1.216148 -0.239212 7 1 0 1.375821 -2.125577 0.246311 8 1 0 0.938488 -1.297797 -1.301596 9 6 0 -1.450769 0.013681 -0.311662 10 1 0 -1.800348 0.017995 -1.329510 11 6 0 -1.119213 1.204520 0.263632 12 1 0 -1.382858 2.133450 -0.206053 13 1 0 -0.903197 1.263774 1.312388 14 6 0 -1.073755 -1.214977 0.240567 15 1 0 -1.370329 -2.122947 -0.251962 16 1 0 -0.961542 -1.297881 1.305194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5465506 3.5583667 2.2853042 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 226.4273349082 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000429 0.000755 -0.008941 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724393. 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) = -231.613972048 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0023 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 0.001378642 0.000304823 0.000017544 2 1 -0.000278226 -0.000002176 -0.000123433 3 6 -0.000503197 0.000638315 0.001816828 4 1 0.000030874 0.000210817 0.000058817 5 1 -0.000023446 -0.000332797 0.000301269 6 6 -0.001590225 0.016007223 0.021702599 7 1 -0.000095096 0.000141110 -0.000057191 8 1 0.000487554 -0.000366605 0.000082046 9 6 0.000565685 -0.000808900 -0.001161323 10 1 0.000022861 -0.000022580 0.000184379 11 6 -0.000028266 0.000088424 -0.000450915 12 1 -0.000019606 -0.000126329 -0.000411867 13 1 -0.000216428 -0.000291802 -0.000747769 14 6 0.000020544 -0.014526173 -0.020779279 15 1 -0.000018401 -0.000232145 0.000438753 16 1 0.000266732 -0.000681204 -0.000870459 ------------------------------------------------------------------- Cartesian Forces: Max 0.021702599 RMS 0.005370149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017230883 RMS 0.002233583 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.71D-04 DEPred=-1.32D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.5691D+00 3.9646D-01 Trust test= 1.30D+00 RLast= 1.32D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00837 0.01766 0.02271 0.02286 0.02613 Eigenvalues --- 0.02913 0.03438 0.03965 0.04672 0.05522 Eigenvalues --- 0.05854 0.07028 0.07211 0.07964 0.08272 Eigenvalues --- 0.08797 0.09561 0.09648 0.09819 0.11623 Eigenvalues --- 0.12883 0.13963 0.15421 0.15594 0.15782 Eigenvalues --- 0.20217 0.31296 0.33904 0.34727 0.36537 Eigenvalues --- 0.36573 0.36754 0.36931 0.36944 0.36994 Eigenvalues --- 0.37013 0.42357 0.43859 0.47518 0.53262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.03544351D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96437 -1.36841 0.40404 Iteration 1 RMS(Cart)= 0.00982683 RMS(Int)= 0.00008760 Iteration 2 RMS(Cart)= 0.00007017 RMS(Int)= 0.00005676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005676 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000685 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 -0.00008 0.00032 -0.00069 -0.00037 2.03318 R2 2.57683 -0.00068 -0.00309 0.00090 -0.00218 2.57466 R3 2.64154 0.00129 0.00182 0.00126 0.00306 2.64460 R4 2.02908 -0.00005 -0.00075 0.00049 -0.00026 2.02882 R5 2.02662 0.00006 0.00013 -0.00123 -0.00108 2.02554 R6 4.35038 -0.00449 0.00000 0.00000 0.00000 4.35038 R7 4.83052 -0.00018 -0.01274 0.00236 -0.01040 4.82012 R8 2.03031 -0.00002 -0.00067 0.00054 -0.00014 2.03017 R9 2.02959 0.00151 -0.00010 -0.00048 -0.00064 2.02895 R10 4.15739 -0.01723 0.00000 0.00000 0.00000 4.15739 R11 4.79345 -0.00503 0.00853 0.00209 0.01069 4.80414 R12 5.04002 -0.00244 0.02866 0.00907 0.03772 5.07774 R13 2.03375 -0.00011 0.00018 -0.00066 -0.00048 2.03328 R14 2.57654 -0.00103 -0.00251 0.00122 -0.00128 2.57527 R15 2.64339 0.00032 0.00023 0.00120 0.00142 2.64481 R16 2.02917 -0.00001 -0.00060 0.00055 -0.00005 2.02911 R17 2.02656 -0.00025 -0.00001 -0.00087 -0.00089 2.02567 R18 2.03086 0.00086 -0.00069 0.00024 -0.00039 2.03048 R19 2.02905 -0.00009 0.00035 -0.00055 -0.00020 2.02885 A1 2.06365 -0.00005 0.00488 -0.00131 0.00358 2.06723 A2 2.05590 -0.00055 -0.00116 -0.00014 -0.00129 2.05461 A3 2.13703 0.00072 -0.00327 0.00146 -0.00184 2.13519 A4 2.10673 0.00056 0.00222 0.00140 0.00369 2.11043 A5 2.10709 0.00005 -0.00139 -0.00121 -0.00258 2.10451 A6 1.71015 -0.00274 0.00298 0.00099 0.00394 1.71409 A7 2.01830 -0.00048 0.00198 -0.00139 0.00061 2.01891 A8 1.71008 0.00034 -0.00507 0.00084 -0.00421 1.70587 A9 2.08250 0.00039 0.00074 0.00147 0.00229 2.08479 A10 2.08306 -0.00244 -0.00199 -0.00180 -0.00371 2.07935 A11 1.74924 -0.00016 -0.00558 0.00007 -0.00550 1.74374 A12 2.00204 0.00018 0.00176 -0.00065 0.00127 2.00331 A13 1.74843 -0.00165 -0.00075 0.00047 -0.00026 1.74817 A14 1.31076 -0.00567 -0.00965 -0.00290 -0.01261 1.29815 A15 2.06524 0.00036 0.00314 -0.00163 0.00150 2.06675 A16 2.05380 -0.00043 0.00064 -0.00008 0.00057 2.05436 A17 2.13535 0.00015 -0.00244 0.00226 -0.00019 2.13516 A18 1.71093 -0.00059 -0.00199 0.00086 -0.00114 1.70979 A19 1.71031 0.00049 -0.00189 -0.00065 -0.00254 1.70777 A20 1.59888 -0.00063 -0.00528 -0.00252 -0.00779 1.59109 A21 1.52242 -0.00034 -0.00167 0.00309 0.00140 1.52381 A22 1.47497 0.00038 -0.00340 -0.00159 -0.00498 1.46999 A23 2.02891 -0.00062 -0.00405 -0.00323 -0.00728 2.02162 A24 2.10750 0.00036 0.00034 0.00174 0.00206 2.10956 A25 2.10584 -0.00025 0.00071 -0.00122 -0.00054 2.10529 A26 2.01465 0.00015 0.00222 0.00021 0.00238 2.01703 A27 1.74915 0.00120 -0.00171 -0.00212 -0.00395 1.74520 A28 1.74053 0.00112 0.00417 0.00137 0.00558 1.74611 A29 1.68524 -0.00082 -0.00631 -0.00260 -0.00893 1.67632 A30 1.57327 0.00035 -0.00661 -0.00338 -0.01013 1.56314 A31 2.11459 -0.00015 -0.00606 -0.00252 -0.00866 2.10593 A32 2.07921 -0.00114 0.00287 0.00234 0.00539 2.08459 A33 2.07993 0.00010 -0.00190 -0.00047 -0.00234 2.07759 A34 2.00206 0.00026 0.00056 -0.00016 0.00059 2.00265 D1 0.20018 -0.00050 -0.00444 -0.00117 -0.00559 0.19459 D2 2.98925 -0.00014 0.00581 -0.00546 0.00034 2.98959 D3 -1.61954 0.00070 -0.00095 -0.00323 -0.00420 -1.62374 D4 3.09037 -0.00001 -0.00245 -0.00118 -0.00364 3.08673 D5 -0.40375 0.00035 0.00780 -0.00547 0.00229 -0.40146 D6 1.27065 0.00119 0.00104 -0.00324 -0.00225 1.26841 D7 -0.27002 -0.00053 0.00046 -0.00232 -0.00183 -0.27185 D8 -2.88760 0.00334 -0.00179 -0.00007 -0.00189 -2.88949 D9 1.61305 -0.00248 -0.00371 -0.00116 -0.00487 1.60818 D10 3.12192 -0.00108 -0.00234 -0.00215 -0.00443 3.11748 D11 0.50433 0.00279 -0.00459 0.00010 -0.00449 0.49984 D12 -1.27820 -0.00303 -0.00651 -0.00099 -0.00747 -1.28567 D13 -0.98031 0.00043 0.00429 0.00631 0.01055 -0.96976 D14 -3.12302 0.00008 0.00493 0.00444 0.00935 -3.11367 D15 1.13627 -0.00001 0.00379 0.00472 0.00847 1.14475 D16 -3.12196 0.00046 0.00238 0.00439 0.00678 -3.11518 D17 1.01851 0.00011 0.00302 0.00252 0.00558 1.02409 D18 -1.00538 0.00002 0.00189 0.00280 0.00470 -1.00067 D19 -2.17269 -0.00362 0.00071 -0.00166 -0.00075 -2.17344 D20 1.46982 -0.00003 -0.00116 -0.00015 -0.00119 1.46863 D21 0.93525 0.00026 0.01260 0.00263 0.01524 0.95049 D22 3.06788 -0.00022 0.01654 0.00488 0.02151 3.08939 D23 -1.18153 0.00009 0.01677 0.00436 0.02107 -1.16047 D24 3.07399 0.00008 0.01138 0.00438 0.01581 3.08980 D25 -1.07656 -0.00040 0.01533 0.00663 0.02208 -1.05448 D26 0.95721 -0.00009 0.01555 0.00611 0.02163 0.97884 D27 -2.20278 0.00045 0.01574 0.00543 0.02104 -2.18175 D28 -1.60883 -0.00116 -0.00644 -0.00389 -0.01031 -1.61914 D29 -1.21815 -0.00103 -0.00486 -0.00336 -0.00823 -1.22638 D30 0.21191 -0.00084 -0.00990 -0.00359 -0.01349 0.19841 D31 2.98672 0.00000 0.00086 -0.00118 -0.00030 2.98642 D32 1.27116 -0.00087 -0.00026 -0.00144 -0.00169 1.26946 D33 1.66183 -0.00075 0.00133 -0.00092 0.00038 1.66221 D34 3.09189 -0.00056 -0.00372 -0.00114 -0.00488 3.08701 D35 -0.41648 0.00028 0.00705 0.00127 0.00832 -0.40816 D36 1.60334 -0.00014 -0.00335 0.00050 -0.00281 1.60053 D37 1.20311 -0.00045 0.00033 0.00157 0.00182 1.20493 D38 -0.26896 -0.00184 -0.00831 -0.00063 -0.00894 -0.27790 D39 -2.87335 -0.00034 -0.01256 -0.00405 -0.01655 -2.88990 D40 -1.27827 -0.00054 -0.00986 -0.00170 -0.01150 -1.28977 D41 -1.67850 -0.00084 -0.00618 -0.00064 -0.00687 -1.68537 D42 3.13261 -0.00223 -0.01482 -0.00284 -0.01763 3.11498 D43 0.52823 -0.00074 -0.01907 -0.00625 -0.02525 0.50298 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.035695 0.001800 NO RMS Displacement 0.009839 0.001200 NO Predicted change in Energy=-3.509474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005887 -1.424683 -0.691614 2 1 0 0.085113 -2.359695 -0.167159 3 6 0 1.124542 -0.703678 -0.933584 4 1 0 2.096285 -1.130806 -0.772634 5 1 0 1.095752 0.158291 -1.570049 6 6 0 -1.286574 -0.877552 -0.829416 7 1 0 -2.146976 -1.494810 -0.648126 8 1 0 -1.442807 -0.083854 -1.535398 9 6 0 -0.183897 1.158650 0.753414 10 1 0 -0.279300 2.090120 0.223358 11 6 0 1.063386 0.640336 0.934475 12 1 0 1.938922 1.224946 0.723219 13 1 0 1.215465 -0.205675 1.574937 14 6 0 -1.344940 0.404278 0.957620 15 1 0 -2.305541 0.867064 0.825014 16 1 0 -1.326900 -0.396889 1.672093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075910 0.000000 3 C 1.362450 2.100051 0.000000 4 H 2.124161 2.433431 1.073605 0.000000 5 H 2.119212 3.054463 1.071870 1.816234 0.000000 6 C 1.399464 2.125290 2.419621 3.392801 2.701293 7 H 2.142678 2.441634 3.377900 4.260665 3.754725 8 H 2.138815 3.063669 2.708808 3.768698 2.550316 9 C 2.965367 3.646721 2.833062 3.573466 2.834907 10 H 3.642220 4.481758 3.333856 4.124290 2.973052 11 C 2.837572 3.342275 2.302120 2.667967 2.550697 12 H 3.578347 4.132679 2.669794 2.794979 2.666039 13 H 2.848673 2.992056 2.559092 2.672602 3.168239 14 C 2.803236 3.309037 3.301903 4.146359 3.522300 15 H 3.583388 4.136618 4.162376 5.091173 4.219891 16 H 2.896298 3.037966 3.590716 4.270073 4.085211 6 7 8 9 10 6 C 0.000000 7 H 1.074320 0.000000 8 H 1.073674 1.809392 0.000000 9 C 2.804883 3.585923 2.892634 0.000000 10 H 3.306057 4.135144 3.028718 1.075963 0.000000 11 C 3.307206 4.167721 3.592454 1.362772 2.100087 12 H 4.151506 5.096295 4.272048 2.124068 2.432878 13 H 3.534478 4.232008 4.093340 2.120023 3.054794 14 C 2.199999 2.613086 2.542241 1.399571 2.125274 15 H 2.611345 2.788142 2.687025 2.142784 2.442029 16 H 2.547590 2.694693 3.224814 2.137787 3.062926 11 12 13 14 15 11 C 0.000000 12 H 1.073760 0.000000 13 H 1.071940 1.815349 0.000000 14 C 2.419977 3.392961 2.703479 0.000000 15 H 3.378321 4.260740 3.756413 1.074481 0.000000 16 H 2.708022 3.767798 2.551396 1.073623 1.809105 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 1.449997 0.022070 0.312088 2 1 0 1.808737 0.023049 1.326428 3 6 0 1.111216 1.212449 -0.257557 4 1 0 1.361920 2.142272 0.216999 5 1 0 0.883548 1.271341 -1.303312 6 6 0 1.082381 -1.206979 -0.247197 7 1 0 1.393516 -2.118258 0.229173 8 1 0 0.947035 -1.278176 -1.309924 9 6 0 -1.448687 -0.000019 -0.312848 10 1 0 -1.801239 -0.005483 -1.329399 11 6 0 -1.132500 1.196608 0.257463 12 1 0 -1.398792 2.121381 -0.218821 13 1 0 -0.914813 1.261682 1.305048 14 6 0 -1.061095 -1.222297 0.248050 15 1 0 -1.356843 -2.139143 -0.227803 16 1 0 -0.930939 -1.289654 1.311623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476728 3.5621716 2.2875774 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 226.4943037844 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000188 -0.000251 -0.004263 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724393. 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) = -231.614034835 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0023 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 -0.000096743 -0.000099265 -0.000202459 2 1 -0.000011336 -0.000053745 0.000012362 3 6 -0.000160319 0.000769245 0.001426353 4 1 -0.000037451 -0.000070031 -0.000077337 5 1 0.000212369 -0.000060752 -0.000077079 6 6 -0.000439127 0.015821162 0.022206954 7 1 0.000017005 0.000008052 -0.000076535 8 1 0.000114249 -0.000102631 0.000028741 9 6 -0.000057603 -0.000210690 0.000020312 10 1 -0.000007650 0.000088210 0.000074527 11 6 -0.000373075 -0.000331685 -0.001064180 12 1 -0.000115775 -0.000012089 -0.000118503 13 1 0.000007120 -0.000235764 -0.000281737 14 6 0.000788520 -0.015305115 -0.021701883 15 1 0.000123081 -0.000019029 0.000053450 16 1 0.000036734 -0.000185873 -0.000222985 ------------------------------------------------------------------- Cartesian Forces: Max 0.022206954 RMS 0.005503812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017149991 RMS 0.002211019 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.28D-05 DEPred=-3.51D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 1.5691D+00 2.6409D-01 Trust test= 1.79D+00 RLast= 8.80D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00684 0.01690 0.02265 0.02283 0.02514 Eigenvalues --- 0.02953 0.03257 0.04069 0.04713 0.05484 Eigenvalues --- 0.05846 0.06794 0.07045 0.07946 0.08327 Eigenvalues --- 0.08852 0.09000 0.09605 0.09757 0.11602 Eigenvalues --- 0.12948 0.14249 0.15454 0.15555 0.15816 Eigenvalues --- 0.20369 0.31281 0.33980 0.34547 0.36536 Eigenvalues --- 0.36583 0.36761 0.36914 0.36944 0.36976 Eigenvalues --- 0.37039 0.42313 0.44704 0.47611 0.53219 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.76647105D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17403 -0.05911 -0.21018 0.09526 Iteration 1 RMS(Cart)= 0.00403439 RMS(Int)= 0.00001964 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001705 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00005 0.00001 0.00007 0.00008 2.03326 R2 2.57466 -0.00017 -0.00062 0.00023 -0.00038 2.57428 R3 2.64460 0.00046 0.00042 -0.00042 -0.00001 2.64459 R4 2.02882 -0.00002 -0.00014 0.00006 -0.00008 2.02874 R5 2.02554 0.00030 -0.00018 0.00036 0.00018 2.02572 R6 4.35038 -0.00393 0.00000 0.00000 0.00000 4.35038 R7 4.82012 0.00015 -0.00316 0.00020 -0.00297 4.81715 R8 2.03017 -0.00003 -0.00013 0.00003 -0.00010 2.03007 R9 2.02895 0.00191 -0.00043 0.00015 -0.00030 2.02865 R10 4.15739 -0.01715 0.00000 0.00000 0.00000 4.15739 R11 4.80414 -0.00503 -0.00122 0.00259 0.00139 4.80553 R12 5.07774 -0.00265 0.00351 0.00631 0.00984 5.08758 R13 2.03328 0.00004 -0.00004 0.00007 0.00003 2.03330 R14 2.57527 -0.00092 -0.00046 -0.00025 -0.00070 2.57456 R15 2.64481 -0.00022 -0.00016 -0.00035 -0.00052 2.64428 R16 2.02911 -0.00008 -0.00014 -0.00009 -0.00023 2.02888 R17 2.02567 0.00002 -0.00018 0.00011 -0.00006 2.02561 R18 2.03048 0.00091 -0.00023 -0.00017 -0.00039 2.03008 R19 2.02885 -0.00001 -0.00007 0.00005 -0.00002 2.02883 A1 2.06723 -0.00027 0.00142 -0.00033 0.00109 2.06832 A2 2.05461 -0.00025 -0.00059 0.00051 -0.00008 2.05453 A3 2.13519 0.00063 -0.00067 -0.00041 -0.00109 2.13410 A4 2.11043 0.00035 0.00081 -0.00093 -0.00010 2.11033 A5 2.10451 0.00039 -0.00073 0.00098 0.00027 2.10479 A6 1.71409 -0.00290 0.00137 0.00028 0.00164 1.71573 A7 2.01891 -0.00060 0.00013 -0.00054 -0.00039 2.01852 A8 1.70587 0.00066 -0.00064 0.00120 0.00056 1.70643 A9 2.08479 0.00022 0.00063 -0.00025 0.00040 2.08519 A10 2.07935 -0.00228 -0.00026 -0.00073 -0.00097 2.07839 A11 1.74374 0.00007 -0.00098 0.00047 -0.00051 1.74324 A12 2.00331 0.00013 0.00030 -0.00013 0.00021 2.00352 A13 1.74817 -0.00162 0.00002 0.00031 0.00034 1.74852 A14 1.29815 -0.00554 -0.00121 -0.00206 -0.00328 1.29486 A15 2.06675 0.00042 0.00069 -0.00002 0.00066 2.06741 A16 2.05436 -0.00027 0.00022 0.00022 0.00044 2.05480 A17 2.13516 -0.00012 -0.00029 -0.00022 -0.00053 2.13463 A18 1.70979 -0.00050 -0.00032 0.00179 0.00146 1.71125 A19 1.70777 0.00061 -0.00043 0.00014 -0.00030 1.70748 A20 1.59109 -0.00047 -0.00247 -0.00164 -0.00410 1.58699 A21 1.52381 -0.00020 0.00020 0.00298 0.00318 1.52699 A22 1.46999 0.00038 -0.00105 -0.00117 -0.00222 1.46777 A23 2.02162 -0.00045 -0.00225 -0.00177 -0.00403 2.01760 A24 2.10956 0.00022 0.00038 -0.00048 -0.00010 2.10946 A25 2.10529 -0.00016 -0.00010 0.00026 0.00015 2.10544 A26 2.01703 0.00006 0.00084 0.00009 0.00091 2.01793 A27 1.74520 0.00137 -0.00092 -0.00055 -0.00150 1.74370 A28 1.74611 0.00110 0.00048 0.00107 0.00155 1.74767 A29 1.67632 -0.00056 -0.00308 -0.00035 -0.00343 1.67288 A30 1.56314 0.00048 -0.00256 -0.00151 -0.00411 1.55903 A31 2.10593 0.00017 -0.00267 -0.00044 -0.00313 2.10280 A32 2.08459 -0.00138 0.00136 -0.00042 0.00099 2.08558 A33 2.07759 0.00014 -0.00028 0.00020 -0.00009 2.07750 A34 2.00265 0.00027 0.00060 0.00016 0.00080 2.00345 D1 0.19459 -0.00040 -0.00162 0.00038 -0.00123 0.19335 D2 2.98959 -0.00003 -0.00067 -0.00137 -0.00204 2.98755 D3 -1.62374 0.00060 -0.00198 -0.00096 -0.00295 -1.62669 D4 3.08673 0.00005 -0.00093 -0.00062 -0.00155 3.08518 D5 -0.40146 0.00042 0.00002 -0.00237 -0.00236 -0.40382 D6 1.26841 0.00105 -0.00129 -0.00196 -0.00327 1.26514 D7 -0.27185 -0.00064 0.00025 -0.00253 -0.00227 -0.27412 D8 -2.88949 0.00336 -0.00141 -0.00017 -0.00159 -2.89109 D9 1.60818 -0.00247 -0.00010 -0.00194 -0.00204 1.60614 D10 3.11748 -0.00108 -0.00071 -0.00143 -0.00211 3.11537 D11 0.49984 0.00292 -0.00237 0.00094 -0.00143 0.49841 D12 -1.28567 -0.00291 -0.00106 -0.00084 -0.00188 -1.28755 D13 -0.96976 0.00028 0.00252 0.00255 0.00505 -0.96471 D14 -3.11367 0.00002 0.00231 0.00256 0.00487 -3.10881 D15 1.14475 -0.00002 0.00192 0.00272 0.00464 1.14938 D16 -3.11518 0.00048 0.00145 0.00314 0.00459 -3.11059 D17 1.02409 0.00022 0.00125 0.00315 0.00440 1.02849 D18 -1.00067 0.00018 0.00086 0.00331 0.00417 -0.99650 D19 -2.17344 -0.00380 0.00026 -0.00155 -0.00122 -2.17466 D20 1.46863 -0.00004 -0.00142 0.00074 -0.00065 1.46798 D21 0.95049 0.00040 0.00389 0.00269 0.00659 0.95707 D22 3.08939 -0.00028 0.00522 0.00240 0.00766 3.09705 D23 -1.16047 0.00008 0.00526 0.00270 0.00794 -1.15253 D24 3.08980 0.00013 0.00428 0.00267 0.00696 3.09675 D25 -1.05448 -0.00055 0.00561 0.00239 0.00803 -1.04646 D26 0.97884 -0.00018 0.00564 0.00268 0.00831 0.98715 D27 -2.18175 0.00024 0.00530 0.00209 0.00734 -2.17441 D28 -1.61914 -0.00104 -0.00308 -0.00178 -0.00485 -1.62399 D29 -1.22638 -0.00086 -0.00253 -0.00111 -0.00363 -1.23002 D30 0.19841 -0.00056 -0.00369 -0.00060 -0.00429 0.19413 D31 2.98642 -0.00014 0.00006 -0.00100 -0.00093 2.98549 D32 1.26946 -0.00089 -0.00027 -0.00185 -0.00212 1.26734 D33 1.66221 -0.00071 0.00028 -0.00118 -0.00090 1.66131 D34 3.08701 -0.00041 -0.00088 -0.00067 -0.00155 3.08546 D35 -0.40816 0.00000 0.00287 -0.00107 0.00180 -0.40636 D36 1.60053 -0.00014 -0.00014 0.00028 0.00015 1.60067 D37 1.20493 -0.00051 0.00067 0.00107 0.00172 1.20665 D38 -0.27790 -0.00186 -0.00062 -0.00049 -0.00111 -0.27901 D39 -2.88990 0.00008 -0.00447 -0.00040 -0.00486 -2.89476 D40 -1.28977 -0.00039 -0.00300 0.00039 -0.00260 -1.29237 D41 -1.68537 -0.00075 -0.00219 0.00117 -0.00103 -1.68640 D42 3.11498 -0.00210 -0.00348 -0.00039 -0.00385 3.11113 D43 0.50298 -0.00017 -0.00732 -0.00030 -0.00760 0.49538 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.012367 0.001800 NO RMS Displacement 0.004035 0.001200 NO Predicted change in Energy=-6.407078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006938 -1.425688 -0.690876 2 1 0 0.080675 -2.361094 -0.166459 3 6 0 1.124807 -0.706546 -0.931105 4 1 0 2.095547 -1.134921 -0.767721 5 1 0 1.098949 0.154568 -1.569007 6 6 0 -1.285933 -0.875085 -0.830495 7 1 0 -2.148498 -1.490266 -0.652790 8 1 0 -1.437617 -0.079969 -1.535636 9 6 0 -0.185397 1.159458 0.752771 10 1 0 -0.283623 2.091592 0.224372 11 6 0 1.062679 0.643577 0.932512 12 1 0 1.936750 1.229045 0.718212 13 1 0 1.216998 -0.202622 1.572134 14 6 0 -1.344220 0.402834 0.959343 15 1 0 -2.306343 0.863326 0.831559 16 1 0 -1.321193 -0.402167 1.669335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075953 0.000000 3 C 1.362249 2.100577 0.000000 4 H 2.123886 2.434075 1.073562 0.000000 5 H 2.119270 3.054927 1.071963 1.816053 0.000000 6 C 1.399459 2.125273 2.418718 3.392029 2.700601 7 H 2.142872 2.442145 3.377307 4.260446 3.753778 8 H 2.138088 3.063231 2.706302 3.766412 2.547604 9 C 2.966301 3.648296 2.834439 3.574741 2.837253 10 H 3.644927 4.484627 3.338919 4.129780 2.979895 11 C 2.839247 3.346658 2.302120 2.668457 2.549126 12 H 3.579254 4.137240 2.669459 2.796703 2.662289 13 H 2.848705 2.995486 2.555120 2.667573 3.163587 14 C 2.802684 3.307121 3.301607 4.144808 3.524665 15 H 3.583945 4.134100 4.164646 5.091888 4.226236 16 H 2.888851 3.028658 3.582995 4.260314 4.080919 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.073517 1.809339 0.000000 9 C 2.803083 3.584746 2.888086 0.000000 10 H 3.304322 4.132419 3.024071 1.075978 0.000000 11 C 3.306132 4.168708 3.587025 1.362400 2.100176 12 H 4.148680 5.095445 4.263766 2.123570 2.432678 13 H 3.534048 4.234959 4.089041 2.119748 3.054790 14 C 2.199999 2.613362 2.542979 1.399294 2.125313 15 H 2.612611 2.787042 2.692230 2.142969 2.443095 16 H 2.544415 2.694561 3.223229 2.137474 3.063218 11 12 13 14 15 11 C 0.000000 12 H 1.073638 0.000000 13 H 1.071907 1.815736 0.000000 14 C 2.419058 3.391982 2.702208 0.000000 15 H 3.377691 4.260334 3.754814 1.074273 0.000000 16 H 2.705427 3.765592 2.547877 1.073613 1.809382 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 1.450738 0.019363 0.311849 2 1 0 1.810627 0.016456 1.325824 3 6 0 1.113125 1.211282 -0.254779 4 1 0 1.364666 2.139608 0.222162 5 1 0 0.886242 1.273403 -1.300614 6 6 0 1.079801 -1.207202 -0.250672 7 1 0 1.391031 -2.120756 0.221136 8 1 0 0.941924 -1.273561 -1.313228 9 6 0 -1.449028 0.000467 -0.312609 10 1 0 -1.804246 -0.007334 -1.328230 11 6 0 -1.131815 1.197712 0.254943 12 1 0 -1.396161 2.121529 -0.223996 13 1 0 -0.912280 1.264712 1.301986 14 6 0 -1.062130 -1.220339 0.251276 15 1 0 -1.360926 -2.138657 -0.219338 16 1 0 -0.925023 -1.283103 1.314247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507892 3.5614752 2.2880094 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 226.5218075982 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000278 0.000580 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724447. 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) = -231.614043443 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0023 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 -0.000302851 -0.000025724 -0.000079892 2 1 0.000067095 -0.000000320 0.000005751 3 6 0.000102198 0.000869806 0.001169228 4 1 0.000013409 -0.000080777 -0.000071504 5 1 0.000162034 -0.000130151 -0.000028405 6 6 -0.000533457 0.015669980 0.022134300 7 1 -0.000016932 -0.000005257 -0.000035045 8 1 0.000008370 -0.000016744 -0.000037022 9 6 -0.000167930 0.000032620 0.000225035 10 1 -0.000007446 0.000041824 0.000051510 11 6 -0.000101079 -0.000643758 -0.001189333 12 1 -0.000010421 0.000011543 -0.000019859 13 1 0.000049118 -0.000101309 -0.000152656 14 6 0.000768200 -0.015659854 -0.021937650 15 1 0.000008105 0.000012023 -0.000016316 16 1 -0.000038413 0.000026099 -0.000018142 ------------------------------------------------------------------- Cartesian Forces: Max 0.022134300 RMS 0.005528527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017153010 RMS 0.002209380 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.61D-06 DEPred=-6.41D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.5691D+00 9.4148D-02 Trust test= 1.34D+00 RLast= 3.14D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00582 0.01380 0.02247 0.02280 0.02614 Eigenvalues --- 0.02989 0.03427 0.04043 0.04643 0.05396 Eigenvalues --- 0.05794 0.06519 0.07079 0.07898 0.08084 Eigenvalues --- 0.08454 0.08935 0.09597 0.09824 0.11605 Eigenvalues --- 0.12377 0.14252 0.15416 0.15491 0.15865 Eigenvalues --- 0.20150 0.31356 0.34138 0.34524 0.36537 Eigenvalues --- 0.36582 0.36764 0.36911 0.36947 0.36980 Eigenvalues --- 0.37151 0.42269 0.44556 0.47627 0.54447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58030742D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03219 -1.01458 -0.34912 0.49762 -0.16610 Iteration 1 RMS(Cart)= 0.00286724 RMS(Int)= 0.00002437 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002395 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00001 -0.00005 0.00010 0.00005 2.03330 R2 2.57428 0.00008 0.00056 -0.00011 0.00044 2.57472 R3 2.64459 0.00059 -0.00039 0.00000 -0.00039 2.64420 R4 2.02874 0.00003 0.00017 -0.00002 0.00015 2.02889 R5 2.02572 0.00017 0.00012 -0.00024 -0.00012 2.02559 R6 4.35038 -0.00388 0.00000 0.00000 0.00000 4.35037 R7 4.81715 0.00021 0.00103 -0.00069 0.00036 4.81750 R8 2.03007 0.00001 0.00014 -0.00010 0.00004 2.03011 R9 2.02865 0.00199 -0.00011 0.00006 -0.00002 2.02863 R10 4.15739 -0.01715 0.00000 0.00000 0.00001 4.15740 R11 4.80553 -0.00497 0.00106 0.00018 0.00122 4.80675 R12 5.08758 -0.00269 0.00470 -0.00008 0.00462 5.09220 R13 2.03330 0.00001 -0.00006 0.00010 0.00005 2.03335 R14 2.57456 -0.00054 0.00008 0.00017 0.00025 2.57481 R15 2.64428 0.00003 -0.00034 -0.00004 -0.00037 2.64391 R16 2.02888 0.00000 0.00000 -0.00003 -0.00002 2.02886 R17 2.02561 0.00000 -0.00006 0.00001 -0.00005 2.02556 R18 2.03008 0.00104 -0.00013 0.00007 -0.00008 2.03000 R19 2.02883 -0.00003 -0.00010 -0.00004 -0.00014 2.02869 A1 2.06832 -0.00043 -0.00061 -0.00019 -0.00080 2.06752 A2 2.05453 -0.00023 0.00043 -0.00016 0.00026 2.05480 A3 2.13410 0.00077 -0.00005 0.00049 0.00045 2.13455 A4 2.11033 0.00039 -0.00074 -0.00019 -0.00097 2.10936 A5 2.10479 0.00035 0.00078 0.00021 0.00098 2.10576 A6 1.71573 -0.00294 0.00055 -0.00046 0.00010 1.71583 A7 2.01852 -0.00059 -0.00095 0.00016 -0.00080 2.01772 A8 1.70643 0.00064 0.00184 0.00026 0.00210 1.70853 A9 2.08519 0.00026 0.00012 0.00009 0.00017 2.08536 A10 2.07839 -0.00226 -0.00074 0.00030 -0.00047 2.07791 A11 1.74324 0.00003 0.00093 -0.00057 0.00034 1.74358 A12 2.00352 0.00008 -0.00029 0.00007 -0.00028 2.00324 A13 1.74852 -0.00163 0.00052 -0.00041 0.00010 1.74862 A14 1.29486 -0.00553 -0.00153 -0.00015 -0.00164 1.29323 A15 2.06741 0.00040 -0.00040 0.00028 -0.00011 2.06730 A16 2.05480 -0.00029 0.00022 -0.00042 -0.00020 2.05460 A17 2.13463 -0.00008 0.00027 0.00014 0.00042 2.13505 A18 1.71125 -0.00056 0.00210 0.00061 0.00271 1.71396 A19 1.70748 0.00064 0.00016 0.00021 0.00037 1.70785 A20 1.58699 -0.00035 -0.00228 -0.00107 -0.00334 1.58365 A21 1.52699 -0.00025 0.00379 0.00099 0.00479 1.53178 A22 1.46777 0.00044 -0.00134 -0.00022 -0.00156 1.46621 A23 2.01760 -0.00036 -0.00260 -0.00114 -0.00375 2.01385 A24 2.10946 0.00027 -0.00018 -0.00020 -0.00037 2.10909 A25 2.10544 -0.00018 -0.00005 0.00045 0.00043 2.10587 A26 2.01793 0.00000 0.00013 -0.00018 -0.00003 2.01790 A27 1.74370 0.00138 -0.00102 0.00007 -0.00090 1.74280 A28 1.74767 0.00105 0.00084 -0.00024 0.00059 1.74825 A29 1.67288 -0.00041 -0.00109 0.00008 -0.00099 1.67189 A30 1.55903 0.00053 -0.00214 -0.00005 -0.00213 1.55690 A31 2.10280 0.00031 -0.00105 0.00007 -0.00094 2.10186 A32 2.08558 -0.00131 0.00008 -0.00003 -0.00002 2.08557 A33 2.07750 0.00007 0.00032 0.00024 0.00055 2.07805 A34 2.00345 0.00022 0.00039 -0.00017 0.00014 2.00359 D1 0.19335 -0.00041 0.00022 -0.00030 -0.00009 0.19326 D2 2.98755 -0.00001 -0.00327 0.00035 -0.00292 2.98463 D3 -1.62669 0.00063 -0.00214 -0.00026 -0.00239 -1.62908 D4 3.08518 0.00008 -0.00082 0.00035 -0.00047 3.08470 D5 -0.40382 0.00049 -0.00432 0.00100 -0.00330 -0.40712 D6 1.26514 0.00113 -0.00318 0.00039 -0.00278 1.26236 D7 -0.27412 -0.00062 -0.00283 0.00033 -0.00251 -0.27663 D8 -2.89109 0.00337 -0.00056 -0.00065 -0.00121 -2.89229 D9 1.60614 -0.00247 -0.00160 -0.00050 -0.00210 1.60404 D10 3.11537 -0.00108 -0.00165 -0.00031 -0.00198 3.11339 D11 0.49841 0.00291 0.00062 -0.00130 -0.00068 0.49773 D12 -1.28755 -0.00293 -0.00042 -0.00115 -0.00158 -1.28913 D13 -0.96471 0.00031 0.00383 0.00105 0.00491 -0.95980 D14 -3.10881 0.00001 0.00344 0.00105 0.00450 -3.10431 D15 1.14938 0.00001 0.00363 0.00139 0.00503 1.15442 D16 -3.11059 0.00050 0.00404 0.00129 0.00534 -3.10526 D17 1.02849 0.00020 0.00365 0.00130 0.00493 1.03342 D18 -0.99650 0.00019 0.00385 0.00163 0.00546 -0.99104 D19 -2.17466 -0.00379 -0.00169 0.00044 -0.00133 -2.17599 D20 1.46798 -0.00007 0.00033 -0.00050 -0.00022 1.46777 D21 0.95707 0.00029 0.00289 0.00051 0.00339 0.96047 D22 3.09705 -0.00032 0.00288 0.00043 0.00327 3.10032 D23 -1.15253 0.00002 0.00304 0.00022 0.00329 -1.14925 D24 3.09675 0.00006 0.00345 0.00029 0.00372 3.10047 D25 -1.04646 -0.00056 0.00344 0.00021 0.00360 -1.04286 D26 0.98715 -0.00022 0.00360 0.00000 0.00361 0.99076 D27 -2.17441 0.00020 0.00267 0.00029 0.00302 -2.17139 D28 -1.62399 -0.00099 -0.00268 -0.00083 -0.00352 -1.62750 D29 -1.23002 -0.00084 -0.00193 -0.00063 -0.00255 -1.23257 D30 0.19413 -0.00051 -0.00117 -0.00025 -0.00141 0.19272 D31 2.98549 -0.00019 -0.00127 -0.00004 -0.00131 2.98418 D32 1.26734 -0.00086 -0.00216 -0.00092 -0.00308 1.26427 D33 1.66131 -0.00071 -0.00141 -0.00071 -0.00211 1.65920 D34 3.08546 -0.00038 -0.00065 -0.00033 -0.00097 3.08449 D35 -0.40636 -0.00007 -0.00075 -0.00012 -0.00087 -0.40723 D36 1.60067 -0.00019 0.00082 0.00040 0.00121 1.60188 D37 1.20665 -0.00057 0.00151 0.00046 0.00201 1.20866 D38 -0.27901 -0.00187 0.00045 0.00065 0.00109 -0.27792 D39 -2.89476 0.00019 -0.00094 0.00061 -0.00035 -2.89511 D40 -1.29237 -0.00040 0.00040 0.00039 0.00076 -1.29161 D41 -1.68640 -0.00079 0.00109 0.00045 0.00156 -1.68483 D42 3.11113 -0.00208 0.00002 0.00063 0.00065 3.11178 D43 0.49538 -0.00003 -0.00136 0.00060 -0.00079 0.49459 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009258 0.001800 NO RMS Displacement 0.002868 0.001200 NO Predicted change in Energy=-1.368758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007502 -1.425798 -0.690664 2 1 0 0.078768 -2.361226 -0.166012 3 6 0 1.125988 -0.708687 -0.930062 4 1 0 2.095410 -1.139762 -0.765426 5 1 0 1.103848 0.150935 -1.570002 6 6 0 -1.285400 -0.873303 -0.830780 7 1 0 -2.149128 -1.487577 -0.655471 8 1 0 -1.434896 -0.077399 -1.535482 9 6 0 -0.187108 1.159965 0.753744 10 1 0 -0.287414 2.093029 0.227330 11 6 0 1.062125 0.645521 0.930527 12 1 0 1.934751 1.232559 0.714701 13 1 0 1.219307 -0.200945 1.569054 14 6 0 -1.344663 0.401938 0.960939 15 1 0 -2.307412 0.861491 0.834853 16 1 0 -1.320031 -0.404700 1.668902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 C 1.362482 2.100315 0.000000 4 H 2.123592 2.432717 1.073643 0.000000 5 H 2.120005 3.054984 1.071897 1.815609 0.000000 6 C 1.399252 2.125273 2.419038 3.391924 2.702595 7 H 2.142806 2.442612 3.377640 4.260184 3.755388 8 H 2.137604 3.063086 2.706139 3.766253 2.549226 9 C 2.967278 3.649031 2.837478 3.578618 2.843326 10 H 3.647355 4.486556 3.344678 4.136949 2.989605 11 C 2.839493 3.348121 2.302118 2.670425 2.549313 12 H 3.579701 4.139519 2.669791 2.800803 2.660861 13 H 2.848095 2.996347 2.551879 2.664344 3.160826 14 C 2.802929 3.306244 3.303557 4.146236 3.530421 15 H 3.584477 4.132975 4.167567 5.094187 4.233782 16 H 2.886680 3.025151 3.581903 4.258110 4.083432 6 7 8 9 10 6 C 0.000000 7 H 1.074286 0.000000 8 H 1.073507 1.809184 0.000000 9 C 2.801989 3.583977 2.885931 0.000000 10 H 3.303740 4.131108 3.022412 1.076002 0.000000 11 C 3.304528 4.168650 3.583145 1.362530 2.100243 12 H 4.146389 5.094564 4.258384 2.123459 2.432274 13 H 3.533387 4.236778 4.086343 2.120096 3.054954 14 C 2.200002 2.613467 2.543624 1.399096 2.125028 15 H 2.613111 2.786438 2.694677 2.142745 2.442573 16 H 2.543462 2.694946 3.223103 2.137570 3.063181 11 12 13 14 15 11 C 0.000000 12 H 1.073625 0.000000 13 H 1.071880 1.815685 0.000000 14 C 2.419274 3.391920 2.703186 0.000000 15 H 3.377806 4.260055 3.755737 1.074231 0.000000 16 H 2.706073 3.766261 2.549456 1.073538 1.809364 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 1.451084 0.011017 0.311362 2 1 0 1.811203 0.004544 1.325266 3 6 0 1.120728 1.206445 -0.252708 4 1 0 1.378641 2.131695 0.226981 5 1 0 0.896349 1.273711 -1.298697 6 6 0 1.072225 -1.212108 -0.252853 7 1 0 1.379565 -2.128475 0.216088 8 1 0 0.932737 -1.275200 -1.315387 9 6 0 -1.450032 0.006865 -0.311733 10 1 0 -1.807835 -0.000791 -1.326474 11 6 0 -1.125174 1.203577 0.252922 12 1 0 -1.384967 2.127672 -0.227937 13 1 0 -0.903769 1.271965 1.299454 14 6 0 -1.068797 -1.215040 0.253136 15 1 0 -1.373205 -2.132349 -0.215747 16 1 0 -0.928923 -1.277314 1.315699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507326 3.5603820 2.2871514 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 226.5060869526 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000106 -0.000160 0.002674 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.614047155 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0023 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 -0.000067382 0.000063165 0.000027816 2 1 0.000005924 0.000001432 0.000008429 3 6 0.000024704 0.000790663 0.001080924 4 1 -0.000004670 -0.000018595 0.000002546 5 1 0.000026517 -0.000039597 0.000004096 6 6 -0.000693200 0.015561524 0.021920263 7 1 0.000001696 -0.000000850 0.000021054 8 1 -0.000017986 0.000028642 -0.000011903 9 6 0.000032957 0.000066297 0.000134854 10 1 0.000003506 0.000007029 0.000020552 11 6 -0.000063298 -0.000765105 -0.001178137 12 1 0.000010417 0.000015258 0.000014186 13 1 0.000016602 -0.000035571 -0.000064741 14 6 0.000772862 -0.015719516 -0.022006624 15 1 -0.000024438 0.000010420 -0.000024066 16 1 -0.000024210 0.000034803 0.000050752 ------------------------------------------------------------------- Cartesian Forces: Max 0.022006624 RMS 0.005513153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017133910 RMS 0.002206550 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.71D-06 DEPred=-1.37D-06 R= 2.71D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.5691D+00 6.2806D-02 Trust test= 2.71D+00 RLast= 2.09D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00558 0.01323 0.02183 0.02283 0.02482 Eigenvalues --- 0.02916 0.03337 0.03995 0.04537 0.05337 Eigenvalues --- 0.05864 0.06162 0.07008 0.07294 0.07963 Eigenvalues --- 0.08485 0.08983 0.09586 0.09808 0.11569 Eigenvalues --- 0.12029 0.14433 0.15186 0.15499 0.15672 Eigenvalues --- 0.19435 0.31389 0.34191 0.34655 0.36537 Eigenvalues --- 0.36579 0.36758 0.36923 0.36943 0.36982 Eigenvalues --- 0.37187 0.42298 0.43936 0.47683 0.55052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.49341183D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35285 -0.42944 0.05131 0.03436 -0.00909 Iteration 1 RMS(Cart)= 0.00077125 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00000 0.00002 0.00001 0.00003 2.03333 R2 2.57472 -0.00002 0.00020 -0.00007 0.00013 2.57485 R3 2.64420 0.00063 -0.00017 -0.00005 -0.00022 2.64398 R4 2.02889 0.00000 0.00006 -0.00002 0.00004 2.02893 R5 2.02559 0.00022 -0.00003 -0.00001 -0.00004 2.02555 R6 4.35037 -0.00393 0.00000 0.00000 0.00000 4.35037 R7 4.81750 0.00019 0.00048 -0.00004 0.00044 4.81794 R8 2.03011 0.00000 0.00002 -0.00001 0.00001 2.03012 R9 2.02863 0.00199 0.00006 0.00004 0.00010 2.02873 R10 4.15740 -0.01713 0.00000 0.00000 0.00000 4.15740 R11 4.80675 -0.00494 0.00046 -0.00020 0.00027 4.80702 R12 5.09220 -0.00271 0.00072 -0.00048 0.00024 5.09244 R13 2.03335 0.00000 0.00003 -0.00003 0.00000 2.03335 R14 2.57481 -0.00062 0.00014 -0.00019 -0.00004 2.57477 R15 2.64391 0.00014 -0.00009 0.00009 0.00000 2.64391 R16 2.02886 0.00001 0.00001 0.00003 0.00004 2.02890 R17 2.02556 -0.00001 0.00001 -0.00004 -0.00003 2.02553 R18 2.03000 0.00109 0.00001 0.00007 0.00008 2.03009 R19 2.02869 0.00001 -0.00003 0.00004 0.00001 2.02870 A1 2.06752 -0.00037 -0.00043 0.00009 -0.00034 2.06718 A2 2.05480 -0.00028 0.00014 -0.00022 -0.00009 2.05471 A3 2.13455 0.00076 0.00025 0.00018 0.00043 2.13498 A4 2.10936 0.00040 -0.00040 -0.00001 -0.00041 2.10896 A5 2.10576 0.00027 0.00038 -0.00002 0.00036 2.10612 A6 1.71583 -0.00287 -0.00019 -0.00016 -0.00034 1.71548 A7 2.01772 -0.00049 -0.00023 0.00015 -0.00009 2.01763 A8 1.70853 0.00052 0.00070 -0.00017 0.00053 1.70906 A9 2.08536 0.00027 -0.00003 -0.00003 -0.00006 2.08530 A10 2.07791 -0.00225 -0.00007 0.00020 0.00014 2.07805 A11 1.74358 -0.00005 0.00019 -0.00028 -0.00009 1.74349 A12 2.00324 0.00008 -0.00012 0.00016 0.00004 2.00328 A13 1.74862 -0.00162 0.00000 -0.00026 -0.00026 1.74836 A14 1.29323 -0.00553 -0.00027 0.00010 -0.00016 1.29306 A15 2.06730 0.00040 -0.00010 -0.00002 -0.00012 2.06718 A16 2.05460 -0.00029 -0.00012 0.00008 -0.00004 2.05456 A17 2.13505 -0.00007 0.00017 -0.00007 0.00009 2.13514 A18 1.71396 -0.00064 0.00084 0.00025 0.00109 1.71505 A19 1.70785 0.00067 0.00018 0.00012 0.00030 1.70815 A20 1.58365 -0.00028 -0.00068 -0.00052 -0.00120 1.58245 A21 1.53178 -0.00038 0.00138 0.00029 0.00167 1.53345 A22 1.46621 0.00050 -0.00030 0.00009 -0.00021 1.46599 A23 2.01385 -0.00027 -0.00083 -0.00052 -0.00135 2.01250 A24 2.10909 0.00026 -0.00017 0.00003 -0.00014 2.10895 A25 2.10587 -0.00018 0.00017 -0.00002 0.00015 2.10602 A26 2.01790 0.00000 -0.00013 0.00003 -0.00010 2.01780 A27 1.74280 0.00139 -0.00012 0.00020 0.00008 1.74289 A28 1.74825 0.00100 0.00007 -0.00015 -0.00009 1.74816 A29 1.67189 -0.00035 0.00014 0.00006 0.00020 1.67209 A30 1.55690 0.00056 -0.00024 0.00018 -0.00006 1.55684 A31 2.10186 0.00036 0.00010 0.00009 0.00019 2.10205 A32 2.08557 -0.00128 -0.00020 -0.00001 -0.00021 2.08536 A33 2.07805 0.00003 0.00021 0.00002 0.00024 2.07828 A34 2.00359 0.00022 -0.00006 -0.00007 -0.00012 2.00347 D1 0.19326 -0.00044 0.00017 -0.00026 -0.00009 0.19317 D2 2.98463 0.00004 -0.00071 0.00017 -0.00054 2.98409 D3 -1.62908 0.00070 -0.00043 0.00005 -0.00038 -1.62946 D4 3.08470 0.00005 0.00002 -0.00009 -0.00007 3.08463 D5 -0.40712 0.00053 -0.00086 0.00034 -0.00052 -0.40764 D6 1.26236 0.00119 -0.00058 0.00022 -0.00036 1.26200 D7 -0.27663 -0.00057 -0.00070 0.00037 -0.00033 -0.27696 D8 -2.89229 0.00336 -0.00020 -0.00038 -0.00059 -2.89288 D9 1.60404 -0.00245 -0.00059 -0.00013 -0.00073 1.60331 D10 3.11339 -0.00104 -0.00048 0.00016 -0.00032 3.11307 D11 0.49773 0.00288 0.00002 -0.00060 -0.00058 0.49715 D12 -1.28913 -0.00292 -0.00037 -0.00035 -0.00071 -1.28984 D13 -0.95980 0.00026 0.00110 0.00021 0.00131 -0.95849 D14 -3.10431 -0.00002 0.00102 0.00008 0.00110 -3.10321 D15 1.15442 -0.00003 0.00124 0.00013 0.00137 1.15578 D16 -3.10526 0.00045 0.00138 0.00030 0.00169 -3.10357 D17 1.03342 0.00017 0.00130 0.00018 0.00147 1.03489 D18 -0.99104 0.00016 0.00152 0.00022 0.00174 -0.98930 D19 -2.17599 -0.00372 -0.00037 0.00031 -0.00007 -2.17606 D20 1.46777 -0.00007 0.00008 -0.00036 -0.00028 1.46748 D21 0.96047 0.00027 0.00045 0.00010 0.00055 0.96101 D22 3.10032 -0.00032 0.00022 0.00010 0.00032 3.10064 D23 -1.14925 0.00002 0.00021 0.00002 0.00023 -1.14901 D24 3.10047 0.00002 0.00047 -0.00010 0.00037 3.10084 D25 -1.04286 -0.00057 0.00025 -0.00010 0.00015 -1.04272 D26 0.99076 -0.00022 0.00024 -0.00018 0.00005 0.99081 D27 -2.17139 0.00021 0.00014 0.00004 0.00018 -2.17121 D28 -1.62750 -0.00098 -0.00063 -0.00035 -0.00098 -1.62849 D29 -1.23257 -0.00085 -0.00042 -0.00033 -0.00074 -1.23331 D30 0.19272 -0.00052 0.00009 -0.00005 0.00004 0.19276 D31 2.98418 -0.00023 -0.00038 0.00011 -0.00026 2.98392 D32 1.26427 -0.00086 -0.00089 -0.00042 -0.00131 1.26296 D33 1.65920 -0.00072 -0.00068 -0.00039 -0.00107 1.65813 D34 3.08449 -0.00039 -0.00017 -0.00011 -0.00028 3.08421 D35 -0.40723 -0.00010 -0.00064 0.00005 -0.00059 -0.40782 D36 1.60188 -0.00024 0.00040 0.00017 0.00056 1.60245 D37 1.20866 -0.00063 0.00051 0.00014 0.00064 1.20930 D38 -0.27792 -0.00189 0.00046 0.00023 0.00069 -0.27723 D39 -2.89511 0.00019 0.00056 0.00037 0.00092 -2.89418 D40 -1.29161 -0.00046 0.00065 0.00024 0.00090 -1.29071 D41 -1.68483 -0.00085 0.00077 0.00021 0.00098 -1.68386 D42 3.11178 -0.00211 0.00072 0.00030 0.00102 3.11280 D43 0.49459 -0.00003 0.00081 0.00044 0.00126 0.49584 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002897 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-4.332397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007578 -1.425596 -0.690587 2 1 0 0.078416 -2.360871 -0.165589 3 6 0 1.126430 -0.709195 -0.930048 4 1 0 2.095401 -1.141138 -0.764906 5 1 0 1.105381 0.149979 -1.570592 6 6 0 -1.285266 -0.872973 -0.830936 7 1 0 -2.149078 -1.487173 -0.655738 8 1 0 -1.434628 -0.076873 -1.535522 9 6 0 -0.187520 1.160147 0.754314 10 1 0 -0.288265 2.093624 0.228719 11 6 0 1.061937 0.645888 0.929882 12 1 0 1.934205 1.233471 0.713986 13 1 0 1.219931 -0.200897 1.567757 14 6 0 -1.344815 0.401645 0.961215 15 1 0 -2.307659 0.861100 0.835128 16 1 0 -1.320248 -0.405097 1.669067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.362552 2.100182 0.000000 4 H 2.123431 2.432109 1.073663 0.000000 5 H 2.120265 3.055006 1.071877 1.815559 0.000000 6 C 1.399134 2.125125 2.419282 3.391929 2.703464 7 H 2.142668 2.442401 3.377788 4.259960 3.756159 8 H 2.137624 3.063114 2.706556 3.766644 2.550360 9 C 2.967522 3.648906 2.838658 3.579898 2.845561 10 H 3.648125 4.486921 3.346625 4.139183 2.992912 11 C 2.839160 3.347831 2.302119 2.670920 2.549546 12 H 3.579663 4.139674 2.670075 2.802119 2.660864 13 H 2.847242 2.995502 2.550714 2.663047 3.159980 14 C 2.802760 3.305566 3.304223 4.146656 3.532257 15 H 3.584293 4.132298 4.168290 5.094703 4.235803 16 H 2.886605 3.024446 3.582472 4.258243 4.084994 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.073557 1.809256 0.000000 9 C 2.802079 3.583889 2.885974 0.000000 10 H 3.304176 4.131222 3.022871 1.076001 0.000000 11 C 3.304055 4.168304 3.582378 1.362508 2.100146 12 H 4.145949 5.094237 4.257502 2.123375 2.432020 13 H 3.532907 4.236586 4.085634 2.120153 3.054914 14 C 2.200001 2.613238 2.543765 1.399094 2.125003 15 H 2.613057 2.786075 2.694802 2.142651 2.442294 16 H 2.543648 2.694914 3.223383 2.137718 3.063201 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071864 1.815633 0.000000 14 C 2.419316 3.391906 2.703492 0.000000 15 H 3.377791 4.259900 3.756125 1.074275 0.000000 16 H 2.706616 3.766770 2.550387 1.073542 1.809334 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 1.450948 0.008456 0.311206 2 1 0 1.810761 0.000978 1.325226 3 6 0 1.123207 1.204972 -0.252251 4 1 0 1.383033 2.129187 0.228444 5 1 0 0.899665 1.273808 -1.298296 6 6 0 1.070024 -1.213725 -0.253368 7 1 0 1.375834 -2.130746 0.215310 8 1 0 0.930146 -1.276309 -1.315933 9 6 0 -1.450535 0.009003 -0.311355 10 1 0 -1.809282 0.001653 -1.325764 11 6 0 -1.122918 1.205362 0.252400 12 1 0 -1.381533 2.129649 -0.228776 13 1 0 -0.900626 1.274051 1.298707 14 6 0 -1.070800 -1.213392 0.253461 15 1 0 -1.376739 -2.130228 -0.215452 16 1 0 -0.930819 -1.276099 1.315988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505511 3.5601018 2.2868432 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 226.5002245815 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000034 0.000844 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.614047722 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0023 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 0.000048920 0.000039626 0.000018045 2 1 -0.000007568 -0.000000015 0.000003417 3 6 -0.000042769 0.000770653 0.001088595 4 1 -0.000003528 0.000009903 0.000016437 5 1 -0.000010173 -0.000017144 0.000007281 6 6 -0.000765850 0.015605789 0.021905128 7 1 0.000003961 0.000004477 0.000013695 8 1 -0.000007835 -0.000000952 0.000011165 9 6 0.000029356 0.000037212 0.000033015 10 1 -0.000005050 0.000001949 0.000007715 11 6 0.000033867 -0.000785853 -0.001115343 12 1 0.000004994 0.000002369 0.000016970 13 1 0.000006041 -0.000022318 -0.000033761 14 6 0.000722907 -0.015663624 -0.021990925 15 1 -0.000004272 -0.000002427 -0.000006126 16 1 -0.000002999 0.000020355 0.000024691 ------------------------------------------------------------------- Cartesian Forces: Max 0.021990925 RMS 0.005509632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017128067 RMS 0.002205791 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -5.67D-07 DEPred=-4.33D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.07D-03 DXMaxT set to 9.33D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00573 0.01360 0.01927 0.02283 0.02353 Eigenvalues --- 0.02881 0.03083 0.04039 0.04570 0.05154 Eigenvalues --- 0.05506 0.06129 0.06898 0.07203 0.07947 Eigenvalues --- 0.08391 0.08965 0.09501 0.09722 0.11565 Eigenvalues --- 0.12626 0.14500 0.15262 0.15514 0.15579 Eigenvalues --- 0.18789 0.31317 0.34205 0.34539 0.36536 Eigenvalues --- 0.36583 0.36760 0.36926 0.36944 0.36987 Eigenvalues --- 0.37211 0.42353 0.44641 0.47980 0.54794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.48007014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66200 -0.80922 0.12139 0.04522 -0.01940 Iteration 1 RMS(Cart)= 0.00023863 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R2 2.57485 -0.00007 -0.00001 -0.00007 -0.00008 2.57477 R3 2.64398 0.00068 -0.00003 0.00006 0.00003 2.64401 R4 2.02893 0.00000 0.00000 -0.00002 -0.00002 2.02891 R5 2.02555 0.00024 -0.00003 0.00000 -0.00003 2.02552 R6 4.35037 -0.00393 0.00000 0.00000 0.00000 4.35038 R7 4.81794 0.00017 0.00011 0.00014 0.00025 4.81820 R8 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03010 R9 2.02873 0.00195 0.00006 -0.00007 -0.00001 2.02871 R10 4.15740 -0.01713 0.00000 0.00000 0.00000 4.15739 R11 4.80702 -0.00495 0.00017 -0.00009 0.00008 4.80710 R12 5.09244 -0.00271 -0.00005 -0.00014 -0.00018 5.09226 R13 2.03335 0.00000 -0.00002 0.00002 0.00000 2.03335 R14 2.57477 -0.00058 -0.00007 0.00008 0.00001 2.57478 R15 2.64391 0.00015 0.00009 0.00000 0.00010 2.64400 R16 2.02890 0.00000 0.00004 -0.00003 0.00001 2.02891 R17 2.02553 0.00000 -0.00003 0.00003 0.00000 2.02553 R18 2.03009 0.00107 0.00007 -0.00005 0.00002 2.03010 R19 2.02870 0.00000 0.00002 -0.00002 0.00001 2.02871 A1 2.06718 -0.00035 -0.00006 0.00003 -0.00003 2.06715 A2 2.05471 -0.00027 -0.00012 -0.00001 -0.00013 2.05458 A3 2.13498 0.00074 0.00021 -0.00003 0.00018 2.13517 A4 2.10896 0.00040 -0.00005 0.00004 -0.00002 2.10894 A5 2.10612 0.00024 0.00004 -0.00002 0.00002 2.10614 A6 1.71548 -0.00283 -0.00021 0.00001 -0.00019 1.71529 A7 2.01763 -0.00047 0.00008 0.00001 0.00009 2.01772 A8 1.70906 0.00048 -0.00006 -0.00015 -0.00021 1.70885 A9 2.08530 0.00028 -0.00003 -0.00001 -0.00004 2.08527 A10 2.07805 -0.00226 0.00011 0.00003 0.00015 2.07820 A11 1.74349 -0.00005 -0.00020 0.00001 -0.00019 1.74330 A12 2.00328 0.00008 0.00009 -0.00002 0.00007 2.00335 A13 1.74836 -0.00161 -0.00020 -0.00002 -0.00022 1.74814 A14 1.29306 -0.00553 -0.00003 0.00005 0.00002 1.29308 A15 2.06718 0.00040 -0.00005 0.00010 0.00004 2.06722 A16 2.05456 -0.00032 0.00001 -0.00005 -0.00004 2.05452 A17 2.13514 -0.00005 0.00001 -0.00004 -0.00003 2.13511 A18 1.71505 -0.00069 0.00026 0.00001 0.00028 1.71533 A19 1.70815 0.00068 0.00010 0.00006 0.00016 1.70831 A20 1.58245 -0.00025 -0.00035 -0.00023 -0.00057 1.58188 A21 1.53345 -0.00043 0.00035 -0.00002 0.00033 1.53378 A22 1.46599 0.00052 0.00005 0.00012 0.00017 1.46616 A23 2.01250 -0.00024 -0.00038 -0.00023 -0.00061 2.01189 A24 2.10895 0.00026 0.00000 0.00003 0.00003 2.10898 A25 2.10602 -0.00017 0.00002 0.00005 0.00007 2.10609 A26 2.01780 0.00000 -0.00004 -0.00003 -0.00007 2.01774 A27 1.74289 0.00138 0.00015 0.00007 0.00022 1.74311 A28 1.74816 0.00100 -0.00008 0.00000 -0.00008 1.74809 A29 1.67209 -0.00035 0.00019 0.00004 0.00024 1.67233 A30 1.55684 0.00055 0.00018 0.00010 0.00028 1.55712 A31 2.10205 0.00036 0.00018 0.00003 0.00021 2.10226 A32 2.08536 -0.00127 -0.00006 -0.00001 -0.00007 2.08529 A33 2.07828 0.00002 0.00003 -0.00007 -0.00004 2.07825 A34 2.00347 0.00022 -0.00011 0.00002 -0.00009 2.00338 D1 0.19317 -0.00045 -0.00012 -0.00007 -0.00020 0.19298 D2 2.98409 0.00004 0.00013 0.00000 0.00013 2.98422 D3 -1.62946 0.00071 0.00009 0.00009 0.00018 -1.62928 D4 3.08463 0.00005 -0.00001 -0.00013 -0.00013 3.08450 D5 -0.40764 0.00054 0.00025 -0.00006 0.00019 -0.40745 D6 1.26200 0.00121 0.00021 0.00004 0.00025 1.26225 D7 -0.27696 -0.00056 0.00017 0.00000 0.00017 -0.27679 D8 -2.89288 0.00337 -0.00021 -0.00002 -0.00023 -2.89311 D9 1.60331 -0.00243 -0.00021 -0.00001 -0.00023 1.60309 D10 3.11307 -0.00104 0.00005 0.00005 0.00010 3.11316 D11 0.49715 0.00289 -0.00033 0.00002 -0.00031 0.49684 D12 -1.28984 -0.00291 -0.00034 0.00003 -0.00030 -1.29014 D13 -0.95849 0.00024 0.00022 -0.00009 0.00013 -0.95836 D14 -3.10321 -0.00003 0.00012 -0.00014 -0.00002 -3.10323 D15 1.15578 -0.00005 0.00021 -0.00008 0.00013 1.15591 D16 -3.10357 0.00043 0.00034 -0.00009 0.00025 -3.10332 D17 1.03489 0.00016 0.00024 -0.00014 0.00010 1.03500 D18 -0.98930 0.00015 0.00033 -0.00008 0.00025 -0.98905 D19 -2.17606 -0.00372 0.00017 0.00001 0.00019 -2.17587 D20 1.46748 -0.00006 -0.00016 -0.00001 -0.00017 1.46731 D21 0.96101 0.00026 -0.00001 -0.00005 -0.00006 0.96095 D22 3.10064 -0.00032 -0.00005 -0.00004 -0.00009 3.10056 D23 -1.14901 0.00002 -0.00013 -0.00001 -0.00013 -1.14915 D24 3.10084 0.00002 -0.00017 -0.00006 -0.00023 3.10061 D25 -1.04272 -0.00056 -0.00021 -0.00005 -0.00026 -1.04297 D26 0.99081 -0.00021 -0.00029 -0.00001 -0.00031 0.99051 D27 -2.17121 0.00022 -0.00010 -0.00007 -0.00017 -2.17138 D28 -1.62849 -0.00098 -0.00021 -0.00009 -0.00029 -1.62878 D29 -1.23331 -0.00085 -0.00018 -0.00012 -0.00030 -1.23361 D30 0.19276 -0.00054 0.00009 0.00000 0.00009 0.19285 D31 2.98392 -0.00023 0.00004 0.00016 0.00020 2.98411 D32 1.26296 -0.00085 -0.00039 -0.00007 -0.00045 1.26251 D33 1.65813 -0.00071 -0.00036 -0.00009 -0.00046 1.65767 D34 3.08421 -0.00040 -0.00009 0.00003 -0.00007 3.08414 D35 -0.40782 -0.00010 -0.00015 0.00018 0.00004 -0.40778 D36 1.60245 -0.00026 0.00014 0.00015 0.00028 1.60273 D37 1.20930 -0.00063 0.00012 0.00014 0.00026 1.20957 D38 -0.27723 -0.00190 0.00015 0.00010 0.00025 -0.27697 D39 -2.89418 0.00017 0.00047 0.00022 0.00069 -2.89350 D40 -1.29071 -0.00049 0.00032 0.00010 0.00043 -1.29028 D41 -1.68386 -0.00086 0.00031 0.00010 0.00041 -1.68345 D42 3.11280 -0.00213 0.00034 0.00006 0.00040 3.11320 D43 0.49584 -0.00006 0.00065 0.00018 0.00083 0.49667 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.776960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3626 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3991 -DE/DX = 0.0007 ! ! R4 R(3,4) 1.0737 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0719 -DE/DX = 0.0002 ! ! R6 R(3,11) 2.3021 -DE/DX = -0.0039 ! ! R7 R(5,11) 2.5495 -DE/DX = 0.0002 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0736 -DE/DX = 0.002 ! ! R10 R(6,14) 2.2 -DE/DX = -0.0171 ! ! R11 R(8,14) 2.5438 -DE/DX = -0.0049 ! ! R12 R(8,15) 2.6948 -DE/DX = -0.0027 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3625 -DE/DX = -0.0006 ! ! R15 R(9,14) 1.3991 -DE/DX = 0.0002 ! ! R16 R(11,12) 1.0736 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0719 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0011 ! ! R19 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.4409 -DE/DX = -0.0003 ! ! A2 A(2,1,6) 117.7263 -DE/DX = -0.0003 ! ! A3 A(3,1,6) 122.3255 -DE/DX = 0.0007 ! ! A4 A(1,3,4) 120.8343 -DE/DX = 0.0004 ! ! A5 A(1,3,5) 120.6721 -DE/DX = 0.0002 ! ! A6 A(1,3,11) 98.29 -DE/DX = -0.0028 ! ! A7 A(4,3,5) 115.6018 -DE/DX = -0.0005 ! ! A8 A(4,3,11) 97.9219 -DE/DX = 0.0005 ! ! A9 A(1,6,7) 119.479 -DE/DX = 0.0003 ! ! A10 A(1,6,8) 119.0637 -DE/DX = -0.0023 ! ! A11 A(1,6,14) 99.8948 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.7795 -DE/DX = 0.0001 ! ! A13 A(7,6,14) 100.1734 -DE/DX = -0.0016 ! ! A14 A(6,8,15) 74.0869 -DE/DX = -0.0055 ! ! A15 A(10,9,11) 118.4404 -DE/DX = 0.0004 ! ! A16 A(10,9,14) 117.7177 -DE/DX = -0.0003 ! ! A17 A(11,9,14) 122.3347 -DE/DX = 0.0 ! ! A18 A(3,11,9) 98.265 -DE/DX = -0.0007 ! ! A19 A(3,11,12) 97.8696 -DE/DX = 0.0007 ! ! A20 A(3,11,13) 90.6676 -DE/DX = -0.0003 ! ! A21 A(5,11,9) 87.8603 -DE/DX = -0.0004 ! ! A22 A(5,11,12) 83.9953 -DE/DX = 0.0005 ! ! A23 A(5,11,13) 115.3076 -DE/DX = -0.0002 ! ! A24 A(9,11,12) 120.834 -DE/DX = 0.0003 ! ! A25 A(9,11,13) 120.666 -DE/DX = -0.0002 ! ! A26 A(12,11,13) 115.6117 -DE/DX = 0.0 ! ! A27 A(6,14,9) 99.8601 -DE/DX = 0.0014 ! ! A28 A(6,14,15) 100.1624 -DE/DX = 0.001 ! ! A29 A(6,14,16) 95.8037 -DE/DX = -0.0004 ! ! A30 A(8,14,9) 89.2002 -DE/DX = 0.0005 ! ! A31 A(8,14,16) 120.4387 -DE/DX = 0.0004 ! ! A32 A(9,14,15) 119.4821 -DE/DX = -0.0013 ! ! A33 A(9,14,16) 119.0769 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.7902 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) 11.0679 -DE/DX = -0.0004 ! ! D2 D(2,1,3,5) 170.9756 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -93.3612 -DE/DX = 0.0007 ! ! D4 D(6,1,3,4) 176.7364 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -23.356 -DE/DX = 0.0005 ! ! D6 D(6,1,3,11) 72.3073 -DE/DX = 0.0012 ! ! D7 D(2,1,6,7) -15.8689 -DE/DX = -0.0006 ! ! D8 D(2,1,6,8) -165.7498 -DE/DX = 0.0034 ! ! D9 D(2,1,6,14) 91.8631 -DE/DX = -0.0024 ! ! D10 D(3,1,6,7) 178.3656 -DE/DX = -0.001 ! ! D11 D(3,1,6,8) 28.4847 -DE/DX = 0.0029 ! ! D12 D(3,1,6,14) -73.9024 -DE/DX = -0.0029 ! ! D13 D(1,3,11,9) -54.9173 -DE/DX = 0.0002 ! ! D14 D(1,3,11,12) -177.8009 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.2216 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8215 -DE/DX = 0.0004 ! ! D17 D(4,3,11,12) 59.295 -DE/DX = 0.0002 ! ! D18 D(4,3,11,13) -56.6826 -DE/DX = 0.0001 ! ! D19 D(1,6,8,15) -124.6788 -DE/DX = -0.0037 ! ! D20 D(7,6,8,15) 84.0806 -DE/DX = -0.0001 ! ! D21 D(1,6,14,9) 55.0621 -DE/DX = 0.0003 ! ! D22 D(1,6,14,15) 177.6537 -DE/DX = -0.0003 ! ! D23 D(1,6,14,16) -65.8337 -DE/DX = 0.0 ! ! D24 D(7,6,14,9) 177.6652 -DE/DX = 0.0 ! ! D25 D(7,6,14,15) -59.7432 -DE/DX = -0.0006 ! ! D26 D(7,6,14,16) 56.7694 -DE/DX = -0.0002 ! ! D27 D(6,8,14,15) -124.4012 -DE/DX = 0.0002 ! ! D28 D(10,9,11,3) -93.3054 -DE/DX = -0.001 ! ! D29 D(10,9,11,5) -70.6637 -DE/DX = -0.0008 ! ! D30 D(10,9,11,12) 11.0444 -DE/DX = -0.0005 ! ! D31 D(10,9,11,13) 170.9658 -DE/DX = -0.0002 ! ! D32 D(14,9,11,3) 72.3624 -DE/DX = -0.0008 ! ! D33 D(14,9,11,5) 95.0041 -DE/DX = -0.0007 ! ! D34 D(14,9,11,12) 176.7121 -DE/DX = -0.0004 ! ! D35 D(14,9,11,13) -23.3665 -DE/DX = -0.0001 ! ! D36 D(10,9,14,6) 91.8135 -DE/DX = -0.0003 ! ! D37 D(10,9,14,8) 69.288 -DE/DX = -0.0006 ! ! D38 D(10,9,14,15) -15.8839 -DE/DX = -0.0019 ! ! D39 D(10,9,14,16) -165.8245 -DE/DX = 0.0002 ! ! D40 D(11,9,14,6) -73.9524 -DE/DX = -0.0005 ! ! D41 D(11,9,14,8) -96.4779 -DE/DX = -0.0009 ! ! D42 D(11,9,14,15) 178.3502 -DE/DX = -0.0021 ! ! D43 D(11,9,14,16) 28.4096 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007578 -1.425596 -0.690587 2 1 0 0.078416 -2.360871 -0.165589 3 6 0 1.126430 -0.709195 -0.930048 4 1 0 2.095401 -1.141138 -0.764906 5 1 0 1.105381 0.149979 -1.570592 6 6 0 -1.285266 -0.872973 -0.830936 7 1 0 -2.149078 -1.487173 -0.655738 8 1 0 -1.434628 -0.076873 -1.535522 9 6 0 -0.187520 1.160147 0.754314 10 1 0 -0.288265 2.093624 0.228719 11 6 0 1.061937 0.645888 0.929882 12 1 0 1.934205 1.233471 0.713986 13 1 0 1.219931 -0.200897 1.567757 14 6 0 -1.344815 0.401645 0.961215 15 1 0 -2.307659 0.861100 0.835128 16 1 0 -1.320248 -0.405097 1.669067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.362552 2.100182 0.000000 4 H 2.123431 2.432109 1.073663 0.000000 5 H 2.120265 3.055006 1.071877 1.815559 0.000000 6 C 1.399134 2.125125 2.419282 3.391929 2.703464 7 H 2.142668 2.442401 3.377788 4.259960 3.756159 8 H 2.137624 3.063114 2.706556 3.766644 2.550360 9 C 2.967522 3.648906 2.838658 3.579898 2.845561 10 H 3.648125 4.486921 3.346625 4.139183 2.992912 11 C 2.839160 3.347831 2.302119 2.670920 2.549546 12 H 3.579663 4.139674 2.670075 2.802119 2.660864 13 H 2.847242 2.995502 2.550714 2.663047 3.159980 14 C 2.802760 3.305566 3.304223 4.146656 3.532257 15 H 3.584293 4.132298 4.168290 5.094703 4.235803 16 H 2.886605 3.024446 3.582472 4.258243 4.084994 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.073557 1.809256 0.000000 9 C 2.802079 3.583889 2.885974 0.000000 10 H 3.304176 4.131222 3.022871 1.076001 0.000000 11 C 3.304055 4.168304 3.582378 1.362508 2.100146 12 H 4.145949 5.094237 4.257502 2.123375 2.432020 13 H 3.532907 4.236586 4.085634 2.120153 3.054914 14 C 2.200001 2.613238 2.543765 1.399094 2.125003 15 H 2.613057 2.786075 2.694802 2.142651 2.442294 16 H 2.543648 2.694914 3.223383 2.137718 3.063201 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071864 1.815633 0.000000 14 C 2.419316 3.391906 2.703492 0.000000 15 H 3.377791 4.259900 3.756125 1.074275 0.000000 16 H 2.706616 3.766770 2.550387 1.073542 1.809334 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 1.450948 0.008456 0.311206 2 1 0 1.810761 0.000978 1.325226 3 6 0 1.123207 1.204972 -0.252251 4 1 0 1.383033 2.129187 0.228444 5 1 0 0.899665 1.273808 -1.298296 6 6 0 1.070024 -1.213725 -0.253368 7 1 0 1.375834 -2.130746 0.215310 8 1 0 0.930146 -1.276309 -1.315933 9 6 0 -1.450535 0.009003 -0.311355 10 1 0 -1.809282 0.001653 -1.325764 11 6 0 -1.122918 1.205362 0.252400 12 1 0 -1.381533 2.129649 -0.228776 13 1 0 -0.900626 1.274051 1.298707 14 6 0 -1.070800 -1.213392 0.253461 15 1 0 -1.376739 -2.130228 -0.215452 16 1 0 -0.930819 -1.276099 1.315988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505511 3.5601018 2.2868432 ********************************************************************** 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 -- -11.17409 -11.17339 -11.16625 -11.16544 -11.15401 Alpha occ. eigenvalues -- -11.15398 -1.08683 -1.04117 -0.93679 -0.88115 Alpha occ. eigenvalues -- -0.75669 -0.74712 -0.65265 -0.63814 -0.60236 Alpha occ. eigenvalues -- -0.58031 -0.52978 -0.51531 -0.50227 -0.49450 Alpha occ. eigenvalues -- -0.47792 -0.30927 -0.29379 Alpha virt. eigenvalues -- 0.14795 0.17532 0.28225 0.28800 0.31439 Alpha virt. eigenvalues -- 0.31487 0.32675 0.32953 0.37634 0.38224 Alpha virt. eigenvalues -- 0.38707 0.38785 0.41634 0.53929 0.53985 Alpha virt. eigenvalues -- 0.58461 0.58919 0.87118 0.87597 0.88993 Alpha virt. eigenvalues -- 0.93199 0.98407 1.00318 1.05381 1.06896 Alpha virt. eigenvalues -- 1.06937 1.08008 1.11413 1.13508 1.17499 Alpha virt. eigenvalues -- 1.23648 1.29958 1.30540 1.31814 1.34093 Alpha virt. eigenvalues -- 1.34851 1.38048 1.40259 1.40762 1.43344 Alpha virt. eigenvalues -- 1.46140 1.51498 1.60569 1.63695 1.66462 Alpha virt. eigenvalues -- 1.75557 1.84671 1.96270 2.21562 2.25339 Alpha virt. eigenvalues -- 2.62594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267393 0.405342 0.470582 -0.047367 -0.052354 0.409940 2 H 0.405342 0.462878 -0.041263 -0.002102 0.002199 -0.039764 3 C 0.470582 -0.041263 5.287988 0.391511 0.399216 -0.103910 4 H -0.047367 -0.002102 0.391511 0.468772 -0.023258 0.002911 5 H -0.052354 0.002199 0.399216 -0.023258 0.465437 0.000315 6 C 0.409940 -0.039764 -0.103910 0.002911 0.000315 5.290208 7 H -0.045595 -0.002071 0.003048 -0.000056 -0.000008 0.388485 8 H -0.051622 0.002145 0.000788 -0.000012 0.001797 0.394706 9 C -0.033894 0.000024 -0.028847 0.000368 -0.003383 -0.035063 10 H 0.000024 0.000003 0.000019 -0.000005 0.000244 0.000242 11 C -0.028799 0.000016 0.056180 -0.003640 -0.008572 -0.015592 12 H 0.000368 -0.000005 -0.003656 -0.000046 -0.000200 0.000087 13 H -0.003362 0.000242 -0.008523 -0.000199 0.000420 0.000258 14 C -0.034994 0.000245 -0.015574 0.000086 0.000259 0.137999 15 H 0.000482 -0.000007 0.000117 0.000000 -0.000004 -0.007812 16 H -0.002760 0.000221 0.000295 -0.000004 0.000003 -0.011318 7 8 9 10 11 12 1 C -0.045595 -0.051622 -0.033894 0.000024 -0.028799 0.000368 2 H -0.002071 0.002145 0.000024 0.000003 0.000016 -0.000005 3 C 0.003048 0.000788 -0.028847 0.000019 0.056180 -0.003656 4 H -0.000056 -0.000012 0.000368 -0.000005 -0.003640 -0.000046 5 H -0.000008 0.001797 -0.003383 0.000244 -0.008572 -0.000200 6 C 0.388485 0.394706 -0.035063 0.000242 -0.015592 0.000087 7 H 0.473850 -0.023808 0.000483 -0.000007 0.000117 0.000000 8 H -0.023808 0.472594 -0.002773 0.000222 0.000294 -0.000004 9 C 0.000483 -0.002773 5.267486 0.405342 0.470577 -0.047385 10 H -0.000007 0.000222 0.405342 0.462894 -0.041261 -0.002103 11 C 0.000117 0.000294 0.470577 -0.041261 5.288031 0.391521 12 H 0.000000 -0.000004 -0.047385 -0.002103 0.391521 0.468755 13 H -0.000004 0.000003 -0.052366 0.002200 0.399212 -0.023244 14 C -0.007805 -0.011323 0.409940 -0.039782 -0.103897 0.002912 15 H 0.000035 -0.000143 -0.045600 -0.002069 0.003046 -0.000056 16 H -0.000143 0.000457 -0.051601 0.002144 0.000795 -0.000012 13 14 15 16 1 C -0.003362 -0.034994 0.000482 -0.002760 2 H 0.000242 0.000245 -0.000007 0.000221 3 C -0.008523 -0.015574 0.000117 0.000295 4 H -0.000199 0.000086 0.000000 -0.000004 5 H 0.000420 0.000259 -0.000004 0.000003 6 C 0.000258 0.137999 -0.007812 -0.011318 7 H -0.000004 -0.007805 0.000035 -0.000143 8 H 0.000003 -0.011323 -0.000143 0.000457 9 C -0.052366 0.409940 -0.045600 -0.051601 10 H 0.002200 -0.039782 -0.002069 0.002144 11 C 0.399212 -0.103897 0.003046 0.000795 12 H -0.023244 0.002912 -0.000056 -0.000012 13 H 0.465386 0.000310 -0.000008 0.001797 14 C 0.000310 5.290118 0.388490 0.394699 15 H -0.000008 0.388490 0.473792 -0.023790 16 H 0.001797 0.394699 -0.023790 0.472498 Mulliken charges: 1 1 C -0.253384 2 H 0.211898 3 C -0.407970 4 H 0.213039 5 H 0.217888 6 C -0.411690 7 H 0.213480 8 H 0.216678 9 C -0.253309 10 H 0.211890 11 C -0.408029 12 H 0.213069 13 H 0.217878 14 C -0.411683 15 H 0.213527 16 H 0.216718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041487 3 C 0.022958 6 C 0.018468 9 C -0.041419 11 C 0.022918 14 C 0.018562 Electronic spatial extent (au): = 602.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0049 Z= -0.0001 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8206 YY= -35.6590 ZZ= -36.5667 XY= 0.0027 XZ= 1.8987 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1385 YY= 3.0231 ZZ= 2.1154 XY= 0.0027 XZ= 1.8987 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0090 YYY= 0.7653 ZZZ= 0.0003 XYY= 0.0006 XXY= -0.8602 XXZ= 0.0085 XZZ= -0.0041 YZZ= 0.0570 YYZ= -0.0017 XYZ= 0.1961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.7487 YYYY= -308.2746 ZZZZ= -87.2492 XXXY= 0.0224 XXXZ= 13.8417 YYYX= 0.0116 YYYZ= -0.0061 ZZZX= 2.6305 ZZZY= -0.0003 XXYY= -118.0268 XXZZ= -80.4614 YYZZ= -68.8411 XXYZ= 0.0033 YYXZ= 4.1640 ZZXY= -0.0032 N-N= 2.265002245815D+02 E-N=-9.912488599867D+02 KE= 2.310867614918D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|LH2313|24-Nov-2015 |0||# opt=(modredundant,noeigen) freq hf/3-21g geom=connectivity||chai r_ts_guess_lh2313_modredundant||0,1|C,-0.0075784355,-1.4255958003,-0.6 905874981|H,0.078415865,-2.3608709082,-0.1655889107|C,1.1264298731,-0. 7091948259,-0.9300484476|H,2.0954006783,-1.141138029,-0.7649055894|H,1 .1053810456,0.1499793859,-1.5705919217|C,-1.2852663426,-0.8729730305,- 0.8309361936|H,-2.1490781846,-1.4871729229,-0.6557379801|H,-1.43462764 9,-0.0768726056,-1.5355216106|C,-0.1875195349,1.1601472209,0.754314323 7|H,-0.2882648633,2.0936237142,0.228719258|C,1.0619366253,0.6458881531 ,0.9298819134|H,1.9342054992,1.2334707958,0.7139859687|H,1.2199309014, -0.2008967521,1.5677572636|C,-1.3448147665,0.4016453614,0.9612148224|H ,-2.3076592051,0.8611003636,0.8351276232|H,-1.3202484363,-0.4050974806 ,1.6690665388||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6140477|RMSD =4.648e-009|RMSF=5.510e-003|Dipole=-0.0019185,-0.0000621,0.0000673|Qua drupole=2.2408077,-0.0717851,-2.1690226,0.1189063,0.1214367,-2.8563105 |PG=C01 [X(C6H10)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 16:16:33 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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=2,116=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.chk" ---------------------------------- chair_ts_guess_lh2313_modredundant ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0075784355,-1.4255958003,-0.6905874981 H,0,0.078415865,-2.3608709082,-0.1655889107 C,0,1.1264298731,-0.7091948259,-0.9300484476 H,0,2.0954006783,-1.141138029,-0.7649055894 H,0,1.1053810456,0.1499793859,-1.5705919217 C,0,-1.2852663426,-0.8729730305,-0.8309361936 H,0,-2.1490781846,-1.4871729229,-0.6557379801 H,0,-1.434627649,-0.0768726056,-1.5355216106 C,0,-0.1875195349,1.1601472209,0.7543143237 H,0,-0.2882648633,2.0936237142,0.228719258 C,0,1.0619366253,0.6458881531,0.9298819134 H,0,1.9342054992,1.2334707958,0.7139859687 H,0,1.2199309014,-0.2008967521,1.5677572636 C,0,-1.3448147665,0.4016453614,0.9612148224 H,0,-2.3076592051,0.8611003636,0.8351276232 H,0,-1.3202484363,-0.4050974806,1.6690665388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3626 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3991 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0737 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0719 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.3021 frozen, calculate D2E/DX2 analyt! ! R7 R(5,11) 2.5495 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0736 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(8,14) 2.5438 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.6948 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3625 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3991 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0736 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0719 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.4409 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7263 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.3255 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.8343 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.6721 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 98.29 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.6018 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 97.9219 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 119.479 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 119.0637 calculate D2E/DX2 analytically ! ! A11 A(1,6,14) 99.8948 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.7795 calculate D2E/DX2 analytically ! ! A13 A(7,6,14) 100.1734 calculate D2E/DX2 analytically ! ! A14 A(6,8,15) 74.0869 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.4404 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.7177 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 122.3347 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 98.265 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 97.8696 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.6676 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 87.8603 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 83.9953 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 115.3076 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 120.834 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 120.666 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 115.6117 calculate D2E/DX2 analytically ! ! A27 A(6,14,9) 99.8601 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 100.1624 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 95.8037 calculate D2E/DX2 analytically ! ! A30 A(8,14,9) 89.2002 calculate D2E/DX2 analytically ! ! A31 A(8,14,16) 120.4387 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.4821 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 119.0769 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.7902 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 11.0679 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.9756 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -93.3612 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 176.7364 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -23.356 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 72.3073 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -15.8689 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -165.7498 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.8631 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 178.3656 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 28.4847 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -73.9024 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9173 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8009 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.2216 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8215 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.295 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.6826 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,15) -124.6788 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,15) 84.0806 calculate D2E/DX2 analytically ! ! D21 D(1,6,14,9) 55.0621 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,15) 177.6537 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,16) -65.8337 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,9) 177.6652 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,15) -59.7432 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,16) 56.7694 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -124.4012 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -93.3054 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) -70.6637 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) 11.0444 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,13) 170.9658 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,3) 72.3624 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) 95.0041 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 176.7121 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) -23.3665 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,6) 91.8135 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,8) 69.288 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -15.8839 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -165.8245 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -73.9524 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,8) -96.4779 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,15) 178.3502 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,16) 28.4096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007578 -1.425596 -0.690587 2 1 0 0.078416 -2.360871 -0.165589 3 6 0 1.126430 -0.709195 -0.930048 4 1 0 2.095401 -1.141138 -0.764906 5 1 0 1.105381 0.149979 -1.570592 6 6 0 -1.285266 -0.872973 -0.830936 7 1 0 -2.149078 -1.487173 -0.655738 8 1 0 -1.434628 -0.076873 -1.535522 9 6 0 -0.187520 1.160147 0.754314 10 1 0 -0.288265 2.093624 0.228719 11 6 0 1.061937 0.645888 0.929882 12 1 0 1.934205 1.233471 0.713986 13 1 0 1.219931 -0.200897 1.567757 14 6 0 -1.344815 0.401645 0.961215 15 1 0 -2.307659 0.861100 0.835128 16 1 0 -1.320248 -0.405097 1.669067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.362552 2.100182 0.000000 4 H 2.123431 2.432109 1.073663 0.000000 5 H 2.120265 3.055006 1.071877 1.815559 0.000000 6 C 1.399134 2.125125 2.419282 3.391929 2.703464 7 H 2.142668 2.442401 3.377788 4.259960 3.756159 8 H 2.137624 3.063114 2.706556 3.766644 2.550360 9 C 2.967522 3.648906 2.838658 3.579898 2.845561 10 H 3.648125 4.486921 3.346625 4.139183 2.992912 11 C 2.839160 3.347831 2.302119 2.670920 2.549546 12 H 3.579663 4.139674 2.670075 2.802119 2.660864 13 H 2.847242 2.995502 2.550714 2.663047 3.159980 14 C 2.802760 3.305566 3.304223 4.146656 3.532257 15 H 3.584293 4.132298 4.168290 5.094703 4.235803 16 H 2.886605 3.024446 3.582472 4.258243 4.084994 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.073557 1.809256 0.000000 9 C 2.802079 3.583889 2.885974 0.000000 10 H 3.304176 4.131222 3.022871 1.076001 0.000000 11 C 3.304055 4.168304 3.582378 1.362508 2.100146 12 H 4.145949 5.094237 4.257502 2.123375 2.432020 13 H 3.532907 4.236586 4.085634 2.120153 3.054914 14 C 2.200001 2.613238 2.543765 1.399094 2.125003 15 H 2.613057 2.786075 2.694802 2.142651 2.442294 16 H 2.543648 2.694914 3.223383 2.137718 3.063201 11 12 13 14 15 11 C 0.000000 12 H 1.073647 0.000000 13 H 1.071864 1.815633 0.000000 14 C 2.419316 3.391906 2.703492 0.000000 15 H 3.377791 4.259900 3.756125 1.074275 0.000000 16 H 2.706616 3.766770 2.550387 1.073542 1.809334 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 1.450948 0.008456 0.311206 2 1 0 1.810761 0.000978 1.325226 3 6 0 1.123207 1.204972 -0.252251 4 1 0 1.383033 2.129187 0.228444 5 1 0 0.899665 1.273808 -1.298296 6 6 0 1.070024 -1.213725 -0.253368 7 1 0 1.375834 -2.130746 0.215310 8 1 0 0.930146 -1.276309 -1.315933 9 6 0 -1.450535 0.009003 -0.311355 10 1 0 -1.809282 0.001653 -1.325764 11 6 0 -1.122918 1.205362 0.252400 12 1 0 -1.381533 2.129649 -0.228776 13 1 0 -0.900626 1.274051 1.298707 14 6 0 -1.070800 -1.213392 0.253461 15 1 0 -1.376739 -2.130228 -0.215452 16 1 0 -0.930819 -1.276099 1.315988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505511 3.5601018 2.2868432 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 226.5002245815 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313_modredundant.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=4724474. 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) = -231.614047722 A.U. after 1 cycles NFock= 1 Conv=0.82D-09 -V/T= 2.0023 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=4700382. 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= 3.01D+01 4.51D+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= 3.12D+00 5.60D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.69D-01 1.77D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 2.39D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.94D-04 8.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-05 2.55D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-06 6.81D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-08 4.68D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.39D-09 1.17D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.48D-11 1.86D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.17D-12 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 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= 1.74D+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=4700750. 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= 7.56D-02 1.37D-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= 5.01D-03 2.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.34D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-07 9.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 7.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-12 4.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 65.64 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 -- -11.17409 -11.17339 -11.16625 -11.16544 -11.15401 Alpha occ. eigenvalues -- -11.15398 -1.08683 -1.04117 -0.93679 -0.88115 Alpha occ. eigenvalues -- -0.75669 -0.74712 -0.65265 -0.63814 -0.60236 Alpha occ. eigenvalues -- -0.58031 -0.52978 -0.51531 -0.50227 -0.49450 Alpha occ. eigenvalues -- -0.47792 -0.30927 -0.29379 Alpha virt. eigenvalues -- 0.14795 0.17532 0.28225 0.28800 0.31439 Alpha virt. eigenvalues -- 0.31487 0.32675 0.32953 0.37634 0.38224 Alpha virt. eigenvalues -- 0.38707 0.38785 0.41634 0.53929 0.53985 Alpha virt. eigenvalues -- 0.58461 0.58919 0.87118 0.87597 0.88993 Alpha virt. eigenvalues -- 0.93199 0.98407 1.00318 1.05381 1.06896 Alpha virt. eigenvalues -- 1.06937 1.08008 1.11413 1.13508 1.17499 Alpha virt. eigenvalues -- 1.23648 1.29958 1.30540 1.31814 1.34093 Alpha virt. eigenvalues -- 1.34851 1.38048 1.40259 1.40762 1.43344 Alpha virt. eigenvalues -- 1.46140 1.51498 1.60569 1.63695 1.66462 Alpha virt. eigenvalues -- 1.75557 1.84671 1.96270 2.21562 2.25339 Alpha virt. eigenvalues -- 2.62594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267393 0.405342 0.470582 -0.047367 -0.052354 0.409940 2 H 0.405342 0.462878 -0.041263 -0.002102 0.002199 -0.039764 3 C 0.470582 -0.041263 5.287988 0.391511 0.399216 -0.103910 4 H -0.047367 -0.002102 0.391511 0.468772 -0.023258 0.002911 5 H -0.052354 0.002199 0.399216 -0.023258 0.465437 0.000315 6 C 0.409940 -0.039764 -0.103910 0.002911 0.000315 5.290208 7 H -0.045595 -0.002071 0.003048 -0.000056 -0.000008 0.388485 8 H -0.051622 0.002145 0.000788 -0.000012 0.001797 0.394706 9 C -0.033894 0.000024 -0.028847 0.000368 -0.003383 -0.035063 10 H 0.000024 0.000003 0.000019 -0.000005 0.000244 0.000242 11 C -0.028799 0.000016 0.056180 -0.003640 -0.008572 -0.015592 12 H 0.000368 -0.000005 -0.003656 -0.000046 -0.000200 0.000087 13 H -0.003362 0.000242 -0.008523 -0.000199 0.000420 0.000258 14 C -0.034994 0.000245 -0.015574 0.000086 0.000259 0.137999 15 H 0.000482 -0.000007 0.000117 0.000000 -0.000004 -0.007812 16 H -0.002760 0.000221 0.000295 -0.000004 0.000003 -0.011318 7 8 9 10 11 12 1 C -0.045595 -0.051622 -0.033894 0.000024 -0.028799 0.000368 2 H -0.002071 0.002145 0.000024 0.000003 0.000016 -0.000005 3 C 0.003048 0.000788 -0.028847 0.000019 0.056180 -0.003656 4 H -0.000056 -0.000012 0.000368 -0.000005 -0.003640 -0.000046 5 H -0.000008 0.001797 -0.003383 0.000244 -0.008572 -0.000200 6 C 0.388485 0.394706 -0.035063 0.000242 -0.015592 0.000087 7 H 0.473850 -0.023808 0.000483 -0.000007 0.000117 0.000000 8 H -0.023808 0.472594 -0.002773 0.000222 0.000294 -0.000004 9 C 0.000483 -0.002773 5.267486 0.405342 0.470577 -0.047385 10 H -0.000007 0.000222 0.405342 0.462894 -0.041261 -0.002103 11 C 0.000117 0.000294 0.470577 -0.041261 5.288031 0.391521 12 H 0.000000 -0.000004 -0.047385 -0.002103 0.391521 0.468755 13 H -0.000004 0.000003 -0.052366 0.002200 0.399212 -0.023244 14 C -0.007805 -0.011323 0.409940 -0.039782 -0.103897 0.002912 15 H 0.000035 -0.000143 -0.045600 -0.002069 0.003046 -0.000056 16 H -0.000143 0.000457 -0.051601 0.002144 0.000795 -0.000012 13 14 15 16 1 C -0.003362 -0.034994 0.000482 -0.002760 2 H 0.000242 0.000245 -0.000007 0.000221 3 C -0.008523 -0.015574 0.000117 0.000295 4 H -0.000199 0.000086 0.000000 -0.000004 5 H 0.000420 0.000259 -0.000004 0.000003 6 C 0.000258 0.137999 -0.007812 -0.011318 7 H -0.000004 -0.007805 0.000035 -0.000143 8 H 0.000003 -0.011323 -0.000143 0.000457 9 C -0.052366 0.409940 -0.045600 -0.051601 10 H 0.002200 -0.039782 -0.002069 0.002144 11 C 0.399212 -0.103897 0.003046 0.000795 12 H -0.023244 0.002912 -0.000056 -0.000012 13 H 0.465386 0.000310 -0.000008 0.001797 14 C 0.000310 5.290117 0.388490 0.394699 15 H -0.000008 0.388490 0.473792 -0.023790 16 H 0.001797 0.394699 -0.023790 0.472498 Mulliken charges: 1 1 C -0.253384 2 H 0.211898 3 C -0.407970 4 H 0.213039 5 H 0.217888 6 C -0.411690 7 H 0.213480 8 H 0.216678 9 C -0.253309 10 H 0.211890 11 C -0.408029 12 H 0.213069 13 H 0.217878 14 C -0.411683 15 H 0.213527 16 H 0.216718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041487 3 C 0.022958 6 C 0.018468 9 C -0.041419 11 C 0.022918 14 C 0.018562 APT charges: 1 1 C -0.151651 2 H 0.021983 3 C 0.041689 4 H 0.018975 5 H 0.001773 6 C 0.086402 7 H -0.005681 8 H -0.013548 9 C -0.151544 10 H 0.021978 11 C 0.041430 12 H 0.019045 13 H 0.001802 14 C 0.086371 15 H -0.005591 16 H -0.013431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.129669 3 C 0.062437 6 C 0.067173 9 C -0.129566 11 C 0.062277 14 C 0.067348 Electronic spatial extent (au): = 602.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0049 Z= -0.0001 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8206 YY= -35.6590 ZZ= -36.5667 XY= 0.0027 XZ= 1.8987 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1385 YY= 3.0231 ZZ= 2.1154 XY= 0.0027 XZ= 1.8987 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0090 YYY= 0.7653 ZZZ= 0.0003 XYY= 0.0006 XXY= -0.8602 XXZ= 0.0085 XZZ= -0.0041 YZZ= 0.0570 YYZ= -0.0017 XYZ= 0.1961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.7487 YYYY= -308.2746 ZZZZ= -87.2492 XXXY= 0.0224 XXXZ= 13.8417 YYYX= 0.0116 YYYZ= -0.0061 ZZZX= 2.6305 ZZZY= -0.0003 XXYY= -118.0268 XXZZ= -80.4614 YYZZ= -68.8411 XXYZ= 0.0033 YYXZ= 4.1640 ZZXY= -0.0032 N-N= 2.265002245815D+02 E-N=-9.912488602172D+02 KE= 2.310867615724D+02 Exact polarizability: 70.498 0.002 75.119 0.906 0.000 51.315 Approx polarizability: 64.225 0.003 74.696 4.161 -0.001 46.405 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 --- -692.6502 -1.3930 0.0005 0.0007 0.0009 62.5674 Low frequencies --- 69.7083 201.3142 286.2147 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.7916046 2.2384844 0.4960118 Diagonal vibrational hyperpolarizability: 0.0518480 -20.2418269 0.0061654 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 -- -692.6491 198.3804 286.1794 Red. masses -- 10.3002 2.3246 6.0251 Frc consts -- 2.9115 0.0539 0.2907 IR Inten -- 0.0036 1.2964 0.1395 Raman Activ -- 37.3341 0.3501 88.0800 Depolar (P) -- 0.2356 0.3617 0.2434 Depolar (U) -- 0.3814 0.5312 0.3915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.01 0.01 -0.06 0.00 0.19 0.01 -0.01 2 1 -0.04 -0.04 0.01 0.01 -0.22 -0.01 0.22 0.01 -0.02 3 6 -0.41 0.05 0.05 0.04 0.03 0.16 0.33 0.01 -0.05 4 1 -0.13 0.00 0.00 0.03 -0.05 0.33 0.31 0.01 -0.05 5 1 0.17 0.04 -0.08 0.13 0.20 0.16 0.17 -0.01 -0.02 6 6 0.48 0.07 -0.07 -0.03 0.03 -0.16 0.29 -0.01 -0.02 7 1 0.06 -0.01 0.03 0.00 -0.05 -0.34 0.23 -0.01 0.02 8 1 -0.12 0.04 0.03 -0.16 0.20 -0.15 0.20 -0.02 0.00 9 6 0.00 -0.12 0.01 -0.01 -0.06 0.00 -0.19 0.01 0.01 10 1 0.04 -0.04 -0.01 -0.01 -0.22 0.01 -0.22 0.01 0.02 11 6 0.41 0.05 -0.05 -0.04 0.03 -0.16 -0.33 0.01 0.05 12 1 0.13 0.00 0.00 -0.03 -0.05 -0.33 -0.31 0.01 0.05 13 1 -0.17 0.04 0.08 -0.13 0.20 -0.16 -0.18 -0.01 0.02 14 6 -0.48 0.07 0.07 0.03 0.03 0.16 -0.29 -0.01 0.02 15 1 -0.06 -0.01 -0.03 0.00 -0.05 0.34 -0.23 -0.01 -0.02 16 1 0.12 0.04 -0.03 0.16 0.20 0.15 -0.20 -0.02 0.00 4 5 6 A A A Frequencies -- 360.9572 397.9598 490.3310 Red. masses -- 4.1247 1.8947 2.0005 Frc consts -- 0.3166 0.1768 0.2834 IR Inten -- 0.4857 3.4836 0.0073 Raman Activ -- 26.7555 0.2589 23.1040 Depolar (P) -- 0.7500 0.7499 0.6779 Depolar (U) -- 0.8571 0.8571 0.8081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 0.02 0.12 0.01 -0.10 0.10 0.00 -0.09 2 1 -0.12 0.10 0.04 0.46 0.00 -0.22 0.34 0.00 -0.18 3 6 0.21 0.16 -0.04 -0.04 0.04 0.04 -0.04 0.06 0.09 4 1 0.24 0.13 0.02 0.08 0.01 0.05 0.05 -0.02 0.22 5 1 0.31 0.20 -0.06 -0.26 0.14 0.10 -0.14 0.26 0.13 6 6 -0.17 0.15 0.02 -0.08 -0.01 0.05 -0.02 -0.06 0.09 7 1 -0.15 0.13 -0.04 0.00 0.02 0.05 0.01 0.03 0.25 8 1 -0.20 0.20 0.02 -0.27 -0.10 0.08 -0.04 -0.28 0.10 9 6 -0.04 -0.12 0.02 0.12 -0.01 -0.10 -0.10 0.00 0.09 10 1 -0.12 -0.10 0.04 0.46 0.00 -0.22 -0.34 0.00 0.17 11 6 0.21 -0.16 -0.04 -0.04 -0.04 0.04 0.04 0.06 -0.09 12 1 0.24 -0.13 0.02 0.08 -0.01 0.05 -0.05 -0.02 -0.22 13 1 0.31 -0.20 -0.06 -0.26 -0.14 0.10 0.14 0.26 -0.13 14 6 -0.17 -0.15 0.02 -0.08 0.01 0.05 0.02 -0.06 -0.09 15 1 -0.15 -0.13 -0.04 0.00 -0.02 0.05 -0.01 0.03 -0.25 16 1 -0.20 -0.20 0.02 -0.27 0.10 0.08 0.04 -0.28 -0.10 7 8 9 A A A Frequencies -- 498.7119 503.6291 827.4858 Red. masses -- 1.6961 2.1415 1.3634 Frc consts -- 0.2485 0.3200 0.5500 IR Inten -- 5.4708 0.1983 50.5758 Raman Activ -- 0.1380 21.3055 0.3140 Depolar (P) -- 0.7354 0.4228 0.7487 Depolar (U) -- 0.8476 0.5944 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.16 0.00 0.09 0.12 0.00 -0.02 2 1 0.20 0.01 0.04 0.40 0.00 0.00 -0.22 0.01 0.11 3 6 -0.02 -0.08 -0.03 -0.05 -0.08 0.03 -0.02 -0.02 -0.01 4 1 -0.01 0.04 -0.27 -0.04 0.03 -0.20 -0.51 0.00 0.20 5 1 -0.12 -0.32 -0.02 -0.19 -0.30 0.04 0.29 0.06 -0.08 6 6 -0.04 0.09 -0.02 -0.04 0.08 0.03 -0.03 0.02 0.01 7 1 -0.01 -0.03 -0.28 -0.05 -0.03 -0.19 -0.23 -0.04 0.03 8 1 -0.14 0.35 -0.02 -0.13 0.29 0.03 -0.03 0.01 0.01 9 6 0.07 0.00 0.10 -0.16 0.00 -0.08 0.11 0.00 -0.01 10 1 0.21 -0.01 0.04 -0.39 0.00 0.00 -0.21 -0.01 0.10 11 6 -0.03 0.08 -0.03 0.05 -0.08 -0.03 -0.03 0.02 -0.01 12 1 -0.01 -0.04 -0.27 0.04 0.03 0.19 -0.49 0.00 0.19 13 1 -0.13 0.33 -0.02 0.18 -0.28 -0.04 0.28 -0.06 -0.07 14 6 -0.04 -0.09 -0.02 0.04 0.08 -0.03 -0.03 -0.01 0.01 15 1 -0.01 0.03 -0.29 0.05 -0.03 0.17 -0.21 0.04 0.02 16 1 -0.15 -0.36 -0.02 0.12 0.27 -0.03 -0.03 -0.01 0.01 10 11 12 A A A Frequencies -- 829.4261 843.2149 857.2934 Red. masses -- 1.3529 1.1436 1.1306 Frc consts -- 0.5484 0.4791 0.4896 IR Inten -- 0.2815 18.4517 0.9813 Raman Activ -- 10.6607 5.6038 0.2922 Depolar (P) -- 0.7104 0.3925 0.7500 Depolar (U) -- 0.8307 0.5637 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.03 -0.05 0.00 0.04 0.01 0.01 2 1 0.27 0.02 -0.10 0.07 -0.08 -0.03 -0.03 -0.03 0.03 3 6 0.00 0.02 0.02 0.01 0.02 -0.01 0.00 0.01 0.02 4 1 0.30 0.01 -0.12 0.49 -0.04 -0.15 0.09 0.07 -0.14 5 1 -0.29 -0.03 0.08 0.16 0.01 -0.04 -0.20 -0.11 0.06 6 6 0.02 -0.04 0.01 -0.01 0.04 0.02 -0.03 0.03 -0.04 7 1 0.39 0.00 -0.16 -0.35 -0.01 0.13 -0.39 0.06 0.25 8 1 -0.06 0.05 0.01 -0.22 0.00 0.06 0.40 -0.14 -0.09 9 6 0.11 0.01 -0.04 0.03 -0.05 0.00 0.04 -0.01 0.01 10 1 -0.28 0.02 0.10 -0.07 -0.08 0.03 -0.03 0.03 0.03 11 6 0.00 0.02 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.02 12 1 -0.32 0.01 0.14 -0.49 -0.04 0.15 0.09 -0.07 -0.14 13 1 0.30 -0.03 -0.09 -0.16 0.01 0.04 -0.20 0.11 0.06 14 6 -0.02 -0.04 -0.01 0.01 0.04 -0.02 -0.03 -0.03 -0.04 15 1 -0.40 0.00 0.16 0.36 -0.01 -0.13 -0.39 -0.06 0.25 16 1 0.06 0.05 -0.01 0.22 0.00 -0.06 0.40 0.14 -0.09 13 14 15 A A A Frequencies -- 954.0307 1079.2604 1079.6826 Red. masses -- 1.1822 1.1205 1.1105 Frc consts -- 0.6340 0.7690 0.7627 IR Inten -- 10.1854 0.1508 0.2964 Raman Activ -- 1.7695 2.3219 2.3556 Depolar (P) -- 0.6679 0.7444 0.7500 Depolar (U) -- 0.8009 0.8535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 2 1 0.04 0.10 -0.01 0.01 0.19 -0.01 -0.01 -0.26 0.00 3 6 0.00 0.00 -0.05 0.00 -0.04 -0.04 0.02 0.03 0.05 4 1 -0.09 -0.06 0.13 0.08 -0.19 0.22 -0.19 0.22 -0.22 5 1 0.35 0.14 -0.11 -0.24 0.29 0.04 0.14 -0.34 -0.01 6 6 -0.01 -0.02 0.07 0.02 0.01 0.03 -0.01 0.00 -0.04 7 1 0.23 -0.07 -0.19 -0.20 -0.12 -0.09 0.23 0.17 0.14 8 1 -0.40 0.16 0.12 0.16 0.25 -0.01 -0.21 -0.31 0.01 9 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 0.10 0.01 -0.01 0.23 0.01 -0.01 0.23 0.00 11 6 0.00 0.00 0.04 0.00 -0.04 0.04 0.02 -0.02 0.04 12 1 0.09 -0.06 -0.13 -0.11 -0.22 -0.25 -0.17 -0.19 -0.18 13 1 -0.35 0.14 0.11 0.26 0.33 -0.04 0.10 0.29 0.00 14 6 0.01 -0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.04 15 1 -0.23 -0.07 0.19 0.23 -0.14 0.11 0.19 -0.15 0.12 16 1 0.40 0.16 -0.12 -0.19 0.29 0.01 -0.19 0.27 0.01 16 17 18 A A A Frequencies -- 1099.6772 1111.3627 1121.2314 Red. masses -- 1.3958 1.3427 1.4770 Frc consts -- 0.9945 0.9771 1.0940 IR Inten -- 0.3169 56.3589 1.6583 Raman Activ -- 38.1031 0.1479 35.1200 Depolar (P) -- 0.5816 0.7500 0.1219 Depolar (U) -- 0.7355 0.8571 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.05 -0.01 0.01 0.02 0.01 0.03 2 1 -0.27 0.07 0.12 0.40 -0.05 -0.16 -0.15 0.04 0.09 3 6 -0.06 0.04 0.01 -0.01 -0.07 -0.01 0.02 0.09 0.00 4 1 0.37 0.02 -0.15 -0.05 -0.16 0.18 -0.14 0.22 -0.15 5 1 0.18 0.03 -0.05 0.30 0.05 -0.07 -0.27 -0.04 0.06 6 6 -0.04 -0.06 0.01 -0.02 0.08 -0.01 0.03 -0.10 0.00 7 1 0.17 -0.10 -0.20 0.09 0.21 0.18 -0.30 -0.29 -0.14 8 1 0.33 0.12 -0.06 0.20 -0.07 -0.02 -0.28 0.06 0.03 9 6 -0.08 0.00 0.01 -0.05 0.01 0.01 -0.02 0.01 -0.03 10 1 0.26 0.07 -0.12 0.41 0.05 -0.16 0.15 0.04 -0.09 11 6 0.06 0.04 -0.01 -0.01 0.07 -0.01 -0.02 0.09 0.00 12 1 -0.37 0.02 0.15 -0.05 0.16 0.18 0.14 0.22 0.15 13 1 -0.18 0.03 0.05 0.30 -0.05 -0.07 0.27 -0.04 -0.06 14 6 0.04 -0.06 -0.01 -0.02 -0.08 -0.01 -0.03 -0.10 0.00 15 1 -0.17 -0.10 0.19 0.09 -0.21 0.18 0.30 -0.29 0.14 16 1 -0.33 0.12 0.06 0.20 0.08 -0.02 0.28 0.06 -0.03 19 20 21 A A A Frequencies -- 1138.2428 1155.0696 1177.5238 Red. masses -- 1.4721 1.2679 1.2032 Frc consts -- 1.1237 0.9967 0.9829 IR Inten -- 7.2182 11.3444 0.4631 Raman Activ -- 0.1498 5.4686 9.6079 Depolar (P) -- 0.7496 0.7500 0.4311 Depolar (U) -- 0.8569 0.8571 0.6024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.06 -0.01 -0.01 -0.01 0.04 -0.01 -0.04 2 1 0.44 0.03 -0.11 -0.07 0.00 0.01 -0.44 -0.03 0.13 3 6 0.05 0.06 -0.03 0.09 -0.03 -0.02 0.01 -0.04 0.02 4 1 -0.36 0.17 0.00 -0.34 -0.01 0.14 0.14 -0.08 0.02 5 1 -0.02 0.00 -0.02 -0.45 0.03 0.11 -0.31 -0.01 0.10 6 6 0.02 -0.08 -0.02 -0.04 0.02 0.01 0.01 0.05 0.03 7 1 -0.26 -0.20 -0.07 0.29 0.10 -0.03 0.20 0.13 0.05 8 1 0.03 0.03 -0.03 0.18 0.01 -0.02 -0.28 -0.03 0.08 9 6 -0.05 -0.01 0.06 -0.01 0.01 -0.01 -0.03 -0.01 0.04 10 1 0.44 -0.03 -0.11 -0.07 0.00 0.01 0.44 -0.03 -0.13 11 6 0.05 -0.06 -0.02 0.09 0.03 -0.02 -0.01 -0.04 -0.02 12 1 -0.36 -0.16 0.00 -0.34 0.01 0.14 -0.14 -0.08 -0.02 13 1 -0.02 0.00 -0.02 -0.45 -0.03 0.11 0.31 -0.01 -0.10 14 6 0.02 0.08 -0.02 -0.04 -0.02 0.01 -0.01 0.05 -0.03 15 1 -0.26 0.20 -0.07 0.30 -0.10 -0.03 -0.19 0.13 -0.05 16 1 0.03 -0.03 -0.03 0.18 -0.01 -0.02 0.29 -0.03 -0.08 22 23 24 A A A Frequencies -- 1181.4902 1359.5238 1393.1062 Red. masses -- 1.4406 1.6504 1.7931 Frc consts -- 1.1848 1.7972 2.0504 IR Inten -- 0.0610 1.1970 2.0226 Raman Activ -- 7.1914 1.6826 21.5559 Depolar (P) -- 0.7500 0.6218 0.7500 Depolar (U) -- 0.8571 0.7668 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.03 0.09 0.07 0.05 0.06 0.12 2 1 0.04 0.03 0.01 0.01 0.46 0.08 0.03 0.39 0.14 3 6 -0.04 0.05 0.02 -0.03 -0.05 0.01 -0.01 -0.02 -0.03 4 1 0.05 0.11 -0.12 0.17 -0.15 0.09 0.10 -0.11 0.09 5 1 0.24 -0.05 -0.06 0.07 0.05 0.00 -0.04 0.18 -0.01 6 6 -0.09 -0.07 0.02 0.00 -0.04 -0.10 -0.05 -0.05 -0.10 7 1 0.32 -0.07 -0.20 -0.05 0.01 0.05 0.16 0.05 0.00 8 1 0.47 0.09 -0.08 -0.23 -0.36 -0.05 -0.13 -0.42 -0.07 9 6 0.04 0.00 0.00 -0.03 0.09 -0.07 0.05 -0.06 0.12 10 1 0.03 -0.03 0.01 -0.01 0.46 -0.08 0.03 -0.39 0.14 11 6 -0.04 -0.05 0.02 0.03 -0.05 -0.01 -0.01 0.02 -0.03 12 1 0.05 -0.10 -0.12 -0.17 -0.15 -0.09 0.10 0.11 0.09 13 1 0.23 0.05 -0.06 -0.07 0.05 0.00 -0.04 -0.18 -0.01 14 6 -0.09 0.07 0.02 0.00 -0.04 0.10 -0.05 0.05 -0.10 15 1 0.33 0.06 -0.20 0.05 0.01 -0.05 0.16 -0.05 0.00 16 1 0.47 -0.09 -0.07 0.23 -0.36 0.05 -0.13 0.42 -0.07 25 26 27 A A A Frequencies -- 1413.5969 1435.9127 1583.4719 Red. masses -- 1.8193 1.4632 1.3554 Frc consts -- 2.1419 1.7775 2.0024 IR Inten -- 0.8360 0.9873 8.8925 Raman Activ -- 16.3235 24.0523 1.9656 Depolar (P) -- 0.0711 0.7500 0.0757 Depolar (U) -- 0.1328 0.8571 0.1407 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.13 0.03 -0.05 0.08 0.00 0.12 -0.01 2 1 0.03 -0.38 0.14 0.01 -0.56 0.09 -0.01 -0.46 -0.01 3 6 -0.02 0.04 -0.11 -0.04 0.05 -0.09 -0.02 -0.01 -0.02 4 1 -0.01 0.00 0.01 0.06 0.01 -0.04 0.12 -0.21 0.26 5 1 -0.15 0.45 -0.06 -0.08 0.37 -0.06 0.01 -0.22 -0.03 6 6 -0.03 0.01 -0.03 0.00 0.01 0.00 0.02 -0.01 0.03 7 1 0.12 0.08 0.04 0.05 0.04 0.03 -0.10 -0.17 -0.20 8 1 -0.01 -0.20 -0.02 0.01 -0.04 0.01 0.00 -0.13 0.03 9 6 -0.05 -0.05 -0.13 0.03 0.05 0.08 0.00 0.12 0.01 10 1 -0.03 -0.38 -0.14 0.01 0.56 0.09 0.01 -0.46 0.01 11 6 0.02 0.04 0.11 -0.04 -0.05 -0.09 0.02 -0.01 0.02 12 1 0.01 0.00 -0.01 0.06 -0.01 -0.04 -0.12 -0.21 -0.26 13 1 0.15 0.45 0.06 -0.09 -0.37 -0.06 -0.01 -0.22 0.03 14 6 0.03 0.01 0.03 0.00 -0.01 0.00 -0.02 -0.01 -0.03 15 1 -0.12 0.08 -0.04 0.05 -0.04 0.03 0.10 -0.17 0.20 16 1 0.01 -0.20 0.02 0.01 0.04 0.01 0.00 -0.13 -0.03 28 29 30 A A A Frequencies -- 1604.7809 1668.2335 1675.8550 Red. masses -- 1.2062 1.2790 1.2456 Frc consts -- 1.8302 2.0972 2.0610 IR Inten -- 0.2079 0.0001 8.9011 Raman Activ -- 30.5131 9.1812 1.6239 Depolar (P) -- 0.7500 0.6178 0.7500 Depolar (U) -- 0.8571 0.7638 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.01 -0.06 -0.01 0.02 0.03 0.02 2 1 0.01 0.27 0.01 0.00 0.15 -0.02 0.01 -0.06 0.03 3 6 0.00 -0.01 0.02 0.01 0.01 0.01 -0.01 0.04 -0.03 4 1 -0.09 0.21 -0.32 -0.04 0.06 -0.05 0.07 -0.13 0.26 5 1 0.05 0.31 0.02 -0.02 0.01 0.01 -0.04 -0.24 -0.04 6 6 0.00 -0.01 -0.02 0.00 0.08 0.04 -0.01 -0.07 -0.04 7 1 0.06 0.18 0.27 -0.03 -0.17 -0.43 0.07 0.16 0.37 8 1 -0.06 0.23 -0.02 0.10 -0.47 0.05 -0.07 0.40 -0.05 9 6 0.00 0.09 0.00 0.01 -0.06 0.01 0.02 -0.03 0.02 10 1 0.01 -0.27 0.01 0.00 0.15 0.02 0.01 0.06 0.03 11 6 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 12 1 -0.09 -0.21 -0.32 0.04 0.06 0.05 0.07 0.13 0.26 13 1 0.05 -0.31 0.02 0.02 0.01 -0.01 -0.04 0.25 -0.04 14 6 0.00 0.01 -0.02 0.00 0.08 -0.04 -0.01 0.07 -0.04 15 1 0.06 -0.18 0.27 0.03 -0.17 0.43 0.07 -0.16 0.37 16 1 -0.06 -0.23 -0.02 -0.10 -0.48 -0.05 -0.07 -0.40 -0.05 31 32 33 A A A Frequencies -- 1696.6744 1761.3332 3308.6025 Red. masses -- 1.5161 2.8433 1.0748 Frc consts -- 2.5714 5.1971 6.9318 IR Inten -- 0.0410 0.4610 22.4978 Raman Activ -- 7.7139 53.1486 1.8548 Depolar (P) -- 0.4341 0.7500 0.7475 Depolar (U) -- 0.6054 0.8571 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.03 0.01 -0.22 0.03 -0.02 0.00 -0.04 2 1 -0.02 -0.19 -0.04 0.02 0.34 0.04 0.19 0.00 0.53 3 6 0.00 -0.11 0.05 -0.03 0.15 -0.05 0.00 0.01 0.00 4 1 -0.06 0.15 -0.42 0.06 -0.04 0.29 -0.04 -0.15 -0.08 5 1 0.10 0.46 0.07 -0.05 -0.38 -0.10 0.01 0.00 0.06 6 6 0.02 0.00 0.01 0.01 0.09 0.01 0.00 -0.02 0.00 7 1 -0.06 -0.07 -0.07 0.01 0.04 -0.09 -0.08 0.26 -0.14 8 1 -0.02 -0.01 0.02 0.01 -0.20 0.04 0.03 0.01 0.18 9 6 0.02 0.08 0.03 0.01 0.22 0.03 -0.02 0.00 -0.05 10 1 0.02 -0.19 0.04 0.02 -0.34 0.04 0.20 0.00 0.55 11 6 0.00 -0.11 -0.05 -0.03 -0.15 -0.05 0.00 -0.01 0.00 12 1 0.06 0.15 0.42 0.06 0.04 0.29 -0.04 0.16 -0.08 13 1 -0.10 0.46 -0.07 -0.05 0.38 -0.10 0.01 0.00 0.06 14 6 -0.02 0.00 -0.01 0.01 -0.09 0.01 0.00 0.02 0.00 15 1 0.06 -0.07 0.07 0.01 -0.04 -0.09 -0.09 -0.26 -0.14 16 1 0.02 -0.01 -0.02 0.01 0.20 0.04 0.03 -0.01 0.18 34 35 36 A A A Frequencies -- 3309.5836 3314.8136 3318.4925 Red. masses -- 1.0773 1.0637 1.0600 Frc consts -- 6.9525 6.8861 6.8773 IR Inten -- 1.3703 15.1318 25.6033 Raman Activ -- 90.0396 25.8980 102.0012 Depolar (P) -- 0.7468 0.7489 0.0755 Depolar (U) -- 0.8550 0.8564 0.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 0.00 -0.02 0.01 0.00 0.02 2 1 0.21 -0.01 0.58 0.10 0.00 0.27 -0.08 0.00 -0.21 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.15 -0.08 -0.05 -0.18 -0.10 0.05 0.17 0.09 5 1 0.01 0.00 0.05 0.03 0.00 0.13 -0.03 0.00 -0.13 6 6 0.00 -0.02 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 7 1 -0.08 0.23 -0.12 0.11 -0.35 0.19 -0.12 0.35 -0.19 8 1 0.03 0.01 0.16 -0.07 -0.02 -0.44 0.07 0.02 0.45 9 6 0.02 0.00 0.05 -0.01 0.00 -0.02 -0.01 0.00 -0.02 10 1 -0.20 0.00 -0.57 0.09 0.00 0.25 0.08 0.00 0.21 11 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 12 1 0.04 -0.14 0.08 -0.05 0.17 -0.09 -0.05 0.17 -0.09 13 1 -0.01 0.00 -0.05 0.03 0.00 0.12 0.03 0.00 0.14 14 6 0.00 -0.02 0.00 0.00 -0.03 0.02 0.00 -0.04 0.02 15 1 0.07 0.22 0.12 0.11 0.34 0.19 0.12 0.36 0.20 16 1 -0.02 0.00 -0.14 -0.07 0.02 -0.43 -0.07 0.02 -0.46 37 38 39 A A A Frequencies -- 3328.0813 3331.8936 3393.6667 Red. masses -- 1.0678 1.0651 1.1161 Frc consts -- 6.9681 6.9665 7.5733 IR Inten -- 19.8170 6.1587 4.6413 Raman Activ -- 8.5665 271.5037 49.3684 Depolar (P) -- 0.7434 0.0801 0.6263 Depolar (U) -- 0.8528 0.1484 0.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 -0.01 2 1 -0.09 0.00 -0.24 -0.08 0.00 -0.22 0.03 0.00 0.07 3 6 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 0.01 0.01 4 1 -0.11 -0.41 -0.22 -0.11 -0.40 -0.21 -0.02 -0.08 -0.04 5 1 0.10 -0.02 0.43 0.10 -0.02 0.42 -0.02 0.01 -0.11 6 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.03 -0.06 7 1 -0.02 0.06 -0.03 -0.02 0.07 -0.04 0.14 -0.43 0.21 8 1 0.02 0.01 0.12 0.02 0.01 0.13 0.07 0.03 0.50 9 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 10 1 -0.08 0.00 -0.24 0.08 0.00 0.22 -0.02 0.00 -0.07 11 6 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 0.00 -0.01 12 1 -0.11 0.40 -0.22 0.11 -0.41 0.22 0.02 -0.07 0.04 13 1 0.10 0.02 0.42 -0.10 -0.02 -0.44 0.02 0.01 0.10 14 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 0.03 0.06 15 1 -0.02 -0.06 -0.03 0.02 0.08 0.04 -0.13 -0.40 -0.20 16 1 0.02 -0.01 0.11 -0.02 0.01 -0.13 -0.07 0.03 -0.46 40 41 42 A A A Frequencies -- 3397.0901 3406.1773 3409.5511 Red. masses -- 1.1146 1.1157 1.1141 Frc consts -- 7.5788 7.6267 7.6311 IR Inten -- 13.2091 1.8487 25.6088 Raman Activ -- 73.9024 85.5501 31.0851 Depolar (P) -- 0.7499 0.6929 0.7499 Depolar (U) -- 0.8571 0.8186 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.03 0.00 -0.07 0.03 0.00 0.09 0.03 0.00 0.09 3 6 0.00 0.00 -0.01 -0.02 -0.03 -0.06 -0.02 -0.03 -0.06 4 1 0.02 0.07 0.03 0.11 0.40 0.20 0.10 0.37 0.19 5 1 0.02 -0.01 0.09 0.12 -0.04 0.52 0.11 -0.04 0.50 6 6 0.02 -0.03 0.06 0.00 0.01 -0.01 0.00 0.01 -0.01 7 1 -0.13 0.39 -0.20 0.02 -0.08 0.04 0.02 -0.06 0.03 8 1 -0.06 -0.03 -0.48 0.02 0.01 0.09 0.01 0.01 0.08 9 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 -0.03 0.00 -0.08 -0.03 0.00 -0.09 0.03 0.00 0.10 11 6 0.00 0.00 -0.01 0.02 -0.03 0.06 -0.02 0.03 -0.06 12 1 0.02 -0.07 0.04 -0.10 0.38 -0.19 0.10 -0.39 0.20 13 1 0.02 0.01 0.10 -0.11 -0.04 -0.49 0.12 0.04 0.53 14 6 0.02 0.03 0.06 0.00 0.01 0.01 0.00 -0.01 -0.01 15 1 -0.13 -0.42 -0.21 -0.02 -0.08 -0.04 0.02 0.07 0.03 16 1 -0.07 0.03 -0.51 -0.01 0.01 -0.09 0.01 -0.01 0.09 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.59839 506.93528 789.18451 X 0.99994 0.00006 0.01116 Y -0.00006 1.00000 -0.00001 Z -0.01116 0.00001 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21839 0.17086 0.10975 Rotational constants (GHZ): 4.55055 3.56010 2.28684 1 imaginary frequencies ignored. Zero-point vibrational energy 396571.5 (Joules/Mol) 94.78287 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 285.42 411.75 519.34 572.57 705.48 (Kelvin) 717.53 724.61 1190.57 1193.36 1213.20 1233.45 1372.64 1552.81 1553.42 1582.19 1599.00 1613.20 1637.68 1661.89 1694.19 1699.90 1956.05 2004.37 2033.85 2065.96 2278.26 2308.92 2400.21 2411.18 2441.13 2534.16 4760.34 4761.75 4769.27 4774.56 4788.36 4793.85 4882.72 4887.65 4900.72 4905.58 Zero-point correction= 0.151046 (Hartree/Particle) Thermal correction to Energy= 0.156782 Thermal correction to Enthalpy= 0.157726 Thermal correction to Gibbs Free Energy= 0.122158 Sum of electronic and zero-point Energies= -231.463002 Sum of electronic and thermal Energies= -231.457265 Sum of electronic and thermal Enthalpies= -231.456321 Sum of electronic and thermal Free Energies= -231.491889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.382 22.091 74.859 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.564 Vibrational 96.605 16.129 9.165 Vibration 1 0.637 1.842 2.148 Vibration 2 0.684 1.699 1.496 Vibration 3 0.735 1.553 1.118 Vibration 4 0.764 1.475 0.970 Vibration 5 0.846 1.271 0.683 Vibration 6 0.854 1.253 0.661 Vibration 7 0.859 1.242 0.649 Q Log10(Q) Ln(Q) Total Bot 0.647346D-56 -56.188864 -129.379640 Total V=0 0.193811D+14 13.287379 30.595321 Vib (Bot) 0.155329D-68 -68.808748 -158.437998 Vib (Bot) 1 0.100574D+01 0.002484 0.005720 Vib (Bot) 2 0.669614D+00 -0.174176 -0.401054 Vib (Bot) 3 0.507467D+00 -0.294593 -0.678324 Vib (Bot) 4 0.448543D+00 -0.348196 -0.801750 Vib (Bot) 5 0.338053D+00 -0.471015 -1.084551 Vib (Bot) 6 0.329932D+00 -0.481576 -1.108869 Vib (Bot) 7 0.325285D+00 -0.487736 -1.123054 Vib (V=0) 0.465044D+01 0.667494 1.536962 Vib (V=0) 1 0.162317D+01 0.210363 0.484379 Vib (V=0) 2 0.133569D+01 0.125707 0.289450 Vib (V=0) 3 0.121241D+01 0.083648 0.192607 Vib (V=0) 4 0.117171D+01 0.068819 0.158462 Vib (V=0) 5 0.110356D+01 0.042794 0.098538 Vib (V=0) 6 0.109905D+01 0.041016 0.094442 Vib (V=0) 7 0.109650D+01 0.040008 0.092122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.142589D+06 5.154087 11.867725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048916 0.000039625 0.000018044 2 1 -0.000007568 -0.000000017 0.000003418 3 6 -0.000042768 0.000770659 0.001088598 4 1 -0.000003527 0.000009901 0.000016438 5 1 -0.000010174 -0.000017144 0.000007280 6 6 -0.000765848 0.015605789 0.021905128 7 1 0.000003960 0.000004476 0.000013695 8 1 -0.000007835 -0.000000951 0.000011164 9 6 0.000029351 0.000037213 0.000033011 10 1 -0.000005049 0.000001947 0.000007717 11 6 0.000033866 -0.000785853 -0.001115345 12 1 0.000004994 0.000002369 0.000016971 13 1 0.000006042 -0.000022320 -0.000033760 14 6 0.000722910 -0.015663618 -0.021990923 15 1 -0.000004271 -0.000002428 -0.000006126 16 1 -0.000002999 0.000020352 0.000024691 ------------------------------------------------------------------- Cartesian Forces: Max 0.021990923 RMS 0.005509631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017128066 RMS 0.002205791 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00478 0.00988 0.01144 0.01464 0.01705 Eigenvalues --- 0.02225 0.02347 0.02571 0.02845 0.03154 Eigenvalues --- 0.03406 0.03648 0.03850 0.03885 0.06044 Eigenvalues --- 0.06187 0.06976 0.07496 0.07807 0.08243 Eigenvalues --- 0.09619 0.11670 0.14325 0.14660 0.14933 Eigenvalues --- 0.15996 0.32997 0.35675 0.36628 0.36846 Eigenvalues --- 0.38738 0.38902 0.39715 0.39779 0.39937 Eigenvalues --- 0.39946 0.40388 0.44881 0.54582 0.58266 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 46.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039831 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R2 2.57485 -0.00007 0.00000 -0.00013 -0.00013 2.57472 R3 2.64398 0.00068 0.00000 0.00010 0.00010 2.64408 R4 2.02893 0.00000 0.00000 -0.00002 -0.00002 2.02891 R5 2.02555 0.00024 0.00000 -0.00004 -0.00004 2.02551 R6 4.35037 -0.00393 0.00000 0.00000 0.00000 4.35037 R7 4.81794 0.00017 0.00000 0.00048 0.00048 4.81842 R8 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R9 2.02873 0.00195 0.00000 -0.00002 -0.00002 2.02871 R10 4.15740 -0.01713 0.00000 0.00000 0.00000 4.15740 R11 4.80702 -0.00495 0.00000 0.00016 0.00016 4.80718 R12 5.09244 -0.00271 0.00000 -0.00010 -0.00010 5.09233 R13 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R14 2.57477 -0.00058 0.00000 -0.00005 -0.00005 2.57471 R15 2.64391 0.00015 0.00000 0.00018 0.00018 2.64408 R16 2.02890 0.00000 0.00000 0.00001 0.00001 2.02891 R17 2.02553 0.00000 0.00000 -0.00002 -0.00002 2.02551 R18 2.03009 0.00107 0.00000 0.00002 0.00002 2.03011 R19 2.02870 0.00000 0.00000 0.00001 0.00001 2.02871 A1 2.06718 -0.00035 0.00000 0.00004 0.00004 2.06722 A2 2.05471 -0.00027 0.00000 -0.00016 -0.00016 2.05455 A3 2.13498 0.00074 0.00000 0.00013 0.00013 2.13512 A4 2.10896 0.00040 0.00000 0.00007 0.00007 2.10903 A5 2.10612 0.00024 0.00000 -0.00004 -0.00004 2.10608 A6 1.71548 -0.00283 0.00000 -0.00019 -0.00019 1.71529 A7 2.01763 -0.00047 0.00000 0.00011 0.00011 2.01774 A8 1.70906 0.00048 0.00000 -0.00048 -0.00048 1.70858 A9 2.08530 0.00028 0.00000 -0.00006 -0.00006 2.08525 A10 2.07805 -0.00226 0.00000 0.00015 0.00015 2.07821 A11 1.74349 -0.00005 0.00000 -0.00022 -0.00022 1.74327 A12 2.00328 0.00008 0.00000 0.00007 0.00007 2.00335 A13 1.74836 -0.00161 0.00000 -0.00019 -0.00019 1.74817 A14 1.29306 -0.00553 0.00000 0.00006 0.00006 1.29312 A15 2.06718 0.00040 0.00000 0.00004 0.00004 2.06722 A16 2.05456 -0.00032 0.00000 -0.00002 -0.00002 2.05454 A17 2.13514 -0.00005 0.00000 -0.00002 -0.00002 2.13512 A18 1.71505 -0.00069 0.00000 0.00024 0.00024 1.71529 A19 1.70815 0.00068 0.00000 0.00044 0.00044 1.70858 A20 1.58245 -0.00025 0.00000 -0.00095 -0.00095 1.58150 A21 1.53345 -0.00043 0.00000 0.00020 0.00020 1.53365 A22 1.46599 0.00052 0.00000 0.00058 0.00058 1.46658 A23 2.01250 -0.00024 0.00000 -0.00099 -0.00099 2.01151 A24 2.10895 0.00026 0.00000 0.00008 0.00008 2.10903 A25 2.10602 -0.00017 0.00000 0.00006 0.00006 2.10608 A26 2.01780 0.00000 0.00000 -0.00007 -0.00007 2.01774 A27 1.74289 0.00138 0.00000 0.00039 0.00039 1.74328 A28 1.74816 0.00100 0.00000 0.00001 0.00001 1.74817 A29 1.67209 -0.00035 0.00000 0.00023 0.00023 1.67232 A30 1.55684 0.00055 0.00000 0.00054 0.00054 1.55737 A31 2.10205 0.00036 0.00000 0.00018 0.00018 2.10223 A32 2.08536 -0.00127 0.00000 -0.00013 -0.00013 2.08523 A33 2.07828 0.00002 0.00000 -0.00008 -0.00008 2.07820 A34 2.00347 0.00022 0.00000 -0.00011 -0.00011 2.00336 D1 0.19317 -0.00045 0.00000 -0.00025 -0.00025 0.19293 D2 2.98409 0.00004 0.00000 0.00024 0.00024 2.98433 D3 -1.62946 0.00071 0.00000 0.00043 0.00043 -1.62903 D4 3.08463 0.00005 0.00000 -0.00025 -0.00025 3.08439 D5 -0.40764 0.00054 0.00000 0.00024 0.00024 -0.40740 D6 1.26200 0.00121 0.00000 0.00043 0.00043 1.26243 D7 -0.27696 -0.00056 0.00000 0.00018 0.00018 -0.27679 D8 -2.89288 0.00337 0.00000 -0.00018 -0.00018 -2.89306 D9 1.60331 -0.00243 0.00000 -0.00021 -0.00021 1.60310 D10 3.11307 -0.00104 0.00000 0.00015 0.00015 3.11322 D11 0.49715 0.00289 0.00000 -0.00021 -0.00021 0.49694 D12 -1.28984 -0.00291 0.00000 -0.00024 -0.00024 -1.29008 D13 -0.95849 0.00024 0.00000 -0.00012 -0.00012 -0.95861 D14 -3.10321 -0.00003 0.00000 -0.00038 -0.00038 -3.10359 D15 1.15578 -0.00005 0.00000 -0.00020 -0.00020 1.15559 D16 -3.10357 0.00043 0.00000 -0.00002 -0.00002 -3.10359 D17 1.03489 0.00016 0.00000 -0.00028 -0.00028 1.03461 D18 -0.98930 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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 Nov 24 16:16:43 2015.