Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9160. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.43082 0.01251 -0.29468 H 1.81073 0.00428 -1.30124 C 1.00301 -1.21469 0.25483 H 1.34092 -2.12786 -0.20216 H 0.88746 -1.27972 1.32144 C 1.06975 1.20235 0.25639 H 0.84069 1.27225 1.30121 H 1.34022 2.12883 -0.21557 C -1.43083 0.01264 0.29467 H -1.81054 0.00445 1.30131 C -1.06965 1.20244 -0.2564 H -1.33986 2.12896 0.21563 H -0.84076 1.27234 -1.30126 C -1.00312 -1.2146 -0.25481 H -0.88752 -1.27968 -1.32139 H -1.34122 -2.12779 0.20208 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.91D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.411 estimate D2E/DX2 ! ! R3 R(1,6) 1.3601 estimate D2E/DX2 ! ! R4 R(3,4) 1.0756 estimate D2E/DX2 ! ! R5 R(3,5) 1.0748 estimate D2E/DX2 ! ! R6 R(3,14) 2.0699 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0719 estimate D2E/DX2 ! ! R8 R(6,8) 1.0744 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3601 estimate D2E/DX2 ! ! R12 R(9,14) 1.411 estimate D2E/DX2 ! ! R13 R(11,12) 1.0744 estimate D2E/DX2 ! ! R14 R(11,13) 1.0719 estimate D2E/DX2 ! ! R15 R(14,15) 1.0748 estimate D2E/DX2 ! ! R16 R(14,16) 1.0756 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6935 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.653 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.5059 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.5336 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.1436 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.4162 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8305 estimate D2E/DX2 ! ! A8 A(4,3,14) 101.5319 estimate D2E/DX2 ! ! A9 A(5,3,14) 98.0557 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.5783 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.637 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.4254 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.1979 estimate D2E/DX2 ! ! A14 A(7,6,11) 91.1107 estimate D2E/DX2 ! ! A15 A(8,6,11) 98.1861 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.6512 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.6914 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.5062 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.4258 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.1752 estimate D2E/DX2 ! ! A21 A(6,11,13) 91.1202 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.6385 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.578 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.1972 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.4169 estimate D2E/DX2 ! ! A26 A(3,14,15) 98.0531 estimate D2E/DX2 ! ! A27 A(3,14,16) 101.5392 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.1449 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.5361 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8234 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.681 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 163.0127 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.314 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.2048 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -33.8731 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 71.8002 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -169.9565 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -12.332 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 93.0987 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 27.0861 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -175.2894 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -69.8587 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.93 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.04 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.521 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.5154 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.5454 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.8936 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.0393 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -172.9907 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.5518 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 55.0517 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 178.1274 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.2147 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.2131 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.8627 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.5206 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 178.1289 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -58.7954 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.8625 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 93.0855 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -12.3328 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -169.9583 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -69.8577 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -175.276 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 27.0986 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.3008 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 163.0282 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 18.7046 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 71.7994 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -33.8717 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.1953 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430822 0.012513 -0.294681 2 1 0 1.810734 0.004278 -1.301243 3 6 0 1.003013 -1.214687 0.254826 4 1 0 1.340923 -2.127859 -0.202165 5 1 0 0.887456 -1.279720 1.321442 6 6 0 1.069750 1.202353 0.256385 7 1 0 0.840688 1.272253 1.301210 8 1 0 1.340219 2.128833 -0.215572 9 6 0 -1.430832 0.012639 0.294671 10 1 0 -1.810540 0.004452 1.301308 11 6 0 -1.069654 1.202439 -0.256401 12 1 0 -1.339860 2.128961 0.215634 13 1 0 -0.840762 1.272342 -1.301262 14 6 0 -1.003117 -1.214603 -0.254807 15 1 0 -0.887520 -1.279679 -1.321394 16 1 0 -1.341222 -2.127787 0.202077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.411027 2.135331 0.000000 4 H 2.144256 2.444321 1.075596 0.000000 5 H 2.139384 3.062608 1.074827 1.801762 0.000000 6 C 1.360061 2.100153 2.417961 3.372553 2.707076 7 H 2.117090 3.053115 2.702987 3.751151 2.552482 8 H 2.119735 2.431830 3.393244 4.256713 3.766383 9 C 2.921712 3.613138 2.726081 3.537118 2.845858 10 H 3.612987 4.459473 3.239986 4.091320 2.988091 11 C 2.769435 3.289973 3.224872 4.111534 3.532844 12 H 3.523698 4.091630 4.082961 5.047937 4.219343 13 H 2.785762 2.939119 3.465001 4.186781 4.047016 14 C 2.726071 3.240133 2.069851 2.516214 2.462330 15 H 2.845806 2.988232 2.462277 2.634016 3.183570 16 H 3.537214 4.091516 2.516341 2.712437 2.634236 6 7 8 9 10 6 C 0.000000 7 H 1.071921 0.000000 8 H 1.074366 1.812150 0.000000 9 C 2.769439 2.785598 3.523826 0.000000 10 H 3.289818 2.938764 4.091601 1.075901 0.000000 11 C 2.200000 2.465854 2.582124 1.360057 2.100129 12 H 2.581953 2.582095 2.714547 2.119750 2.431823 13 H 2.466013 3.098409 2.582437 2.117082 3.053094 14 C 3.224867 3.464861 4.083053 1.411024 2.135304 15 H 3.532814 4.046865 4.219433 2.139378 3.062601 16 H 4.111637 4.186777 5.048105 2.144301 2.444384 11 12 13 14 15 11 C 0.000000 12 H 1.074370 0.000000 13 H 1.071920 1.812144 0.000000 14 C 2.417958 3.393247 2.703021 0.000000 15 H 2.707082 3.766416 2.552529 1.074805 0.000000 16 H 3.372589 4.256769 3.751182 1.075622 1.801693 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 -1.430822 -0.012513 -0.294681 2 1 0 -1.810734 -0.004278 -1.301243 3 6 0 -1.003013 1.214687 0.254826 4 1 0 -1.340923 2.127859 -0.202165 5 1 0 -0.887456 1.279720 1.321442 6 6 0 -1.069750 -1.202353 0.256385 7 1 0 -0.840688 -1.272253 1.301210 8 1 0 -1.340219 -2.128833 -0.215572 9 6 0 1.430832 -0.012639 0.294671 10 1 0 1.810540 -0.004452 1.301308 11 6 0 1.069654 -1.202439 -0.256401 12 1 0 1.339860 -2.128961 0.215634 13 1 0 0.840762 -1.272342 -1.301262 14 6 0 1.003117 1.214603 -0.254807 15 1 0 0.887520 1.279679 -1.321394 16 1 0 1.341222 2.127787 0.202077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668986 3.7898446 2.3775695 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0706836317 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 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=4724521. 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) = -231.619924119 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -- -11.17416 -11.17367 -11.16567 -11.16496 -11.15227 Alpha occ. eigenvalues -- -11.15226 -1.09279 -1.03699 -0.94521 -0.87646 Alpha occ. eigenvalues -- -0.76004 -0.74717 -0.65343 -0.63471 -0.60398 Alpha occ. eigenvalues -- -0.57647 -0.52926 -0.51245 -0.50162 -0.49915 Alpha occ. eigenvalues -- -0.47929 -0.31626 -0.29732 Alpha virt. eigenvalues -- 0.16193 0.17685 0.28147 0.28811 0.31187 Alpha virt. eigenvalues -- 0.32628 0.32830 0.33040 0.37725 0.38085 Alpha virt. eigenvalues -- 0.38631 0.38788 0.41660 0.53401 0.53854 Alpha virt. eigenvalues -- 0.58003 0.58280 0.87640 0.87715 0.89345 Alpha virt. eigenvalues -- 0.93521 0.97978 0.99231 1.06559 1.06905 Alpha virt. eigenvalues -- 1.07111 1.08474 1.12887 1.13145 1.19026 Alpha virt. eigenvalues -- 1.24991 1.29390 1.30125 1.32002 1.33720 Alpha virt. eigenvalues -- 1.34651 1.38223 1.40421 1.41383 1.43528 Alpha virt. eigenvalues -- 1.46068 1.50025 1.60990 1.65118 1.65388 Alpha virt. eigenvalues -- 1.76354 1.89829 1.98035 2.25917 2.26934 Alpha virt. eigenvalues -- 2.69364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284614 0.406390 0.396902 -0.044306 -0.050493 0.480189 2 H 0.406390 0.465346 -0.040117 -0.002211 0.002176 -0.042428 3 C 0.396902 -0.040117 5.322441 0.387013 0.393489 -0.107473 4 H -0.044306 -0.002211 0.387013 0.476353 -0.024051 0.003255 5 H -0.050493 0.002176 0.393489 -0.024051 0.477379 0.000803 6 C 0.480189 -0.042428 -0.107473 0.003255 0.000803 5.326456 7 H -0.051708 0.002249 0.000204 -0.000020 0.001809 0.400364 8 H -0.046946 -0.002228 0.003060 -0.000059 -0.000024 0.390707 9 C -0.040899 0.000021 -0.047310 0.000823 -0.003690 -0.037962 10 H 0.000021 0.000004 0.000358 -0.000012 0.000282 0.000010 11 C -0.037959 0.000009 -0.016475 0.000157 0.000367 0.036022 12 H 0.000596 -0.000009 0.000112 0.000000 -0.000006 -0.004648 13 H -0.005198 0.000327 0.000357 -0.000008 0.000001 -0.012703 14 C -0.047307 0.000359 0.158039 -0.011395 -0.016855 -0.016472 15 H -0.003689 0.000282 -0.016858 -0.000263 0.000711 0.000367 16 H 0.000823 -0.000012 -0.011393 -0.000013 -0.000263 0.000157 7 8 9 10 11 12 1 C -0.051708 -0.046946 -0.040899 0.000021 -0.037959 0.000596 2 H 0.002249 -0.002228 0.000021 0.000004 0.000009 -0.000009 3 C 0.000204 0.003060 -0.047310 0.000358 -0.016475 0.000112 4 H -0.000020 -0.000059 0.000823 -0.000012 0.000157 0.000000 5 H 0.001809 -0.000024 -0.003690 0.000282 0.000367 -0.000006 6 C 0.400364 0.390707 -0.037962 0.000010 0.036022 -0.004648 7 H 0.465751 -0.023582 -0.005201 0.000327 -0.012712 -0.000400 8 H -0.023582 0.468427 0.000596 -0.000009 -0.004645 -0.000157 9 C -0.005201 0.000596 5.284595 0.406391 0.480201 -0.046945 10 H 0.000327 -0.000009 0.406391 0.465370 -0.042434 -0.002228 11 C -0.012712 -0.004645 0.480201 -0.042434 5.326464 0.390705 12 H -0.000400 -0.000157 -0.046945 -0.002228 0.390705 0.468430 13 H 0.000636 -0.000399 -0.051707 0.002249 0.400359 -0.023583 14 C 0.000357 0.000112 0.396911 -0.040124 -0.107476 0.003061 15 H 0.000001 -0.000006 -0.050492 0.002176 0.000803 -0.000024 16 H -0.000008 0.000000 -0.044299 -0.002211 0.003255 -0.000059 13 14 15 16 1 C -0.005198 -0.047307 -0.003689 0.000823 2 H 0.000327 0.000359 0.000282 -0.000012 3 C 0.000357 0.158039 -0.016858 -0.011393 4 H -0.000008 -0.011395 -0.000263 -0.000013 5 H 0.000001 -0.016855 0.000711 -0.000263 6 C -0.012703 -0.016472 0.000367 0.000157 7 H 0.000636 0.000357 0.000001 -0.000008 8 H -0.000399 0.000112 -0.000006 0.000000 9 C -0.051707 0.396911 -0.050492 -0.044299 10 H 0.002249 -0.040124 0.002176 -0.002211 11 C 0.400359 -0.107476 0.000803 0.003255 12 H -0.023583 0.003061 -0.000024 -0.000059 13 H 0.465752 0.000202 0.001810 -0.000020 14 C 0.000202 5.322430 0.393482 0.387011 15 H 0.001810 0.393482 0.477394 -0.024060 16 H -0.000020 0.387011 -0.024060 0.476367 Mulliken charges: 1 1 C -0.241029 2 H 0.209843 3 C -0.422349 4 H 0.214737 5 H 0.218367 6 C -0.416644 7 H 0.221931 8 H 0.215153 9 C -0.241032 10 H 0.209832 11 C -0.416643 12 H 0.215156 13 H 0.221925 14 C -0.422335 15 H 0.218365 16 H 0.214725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031186 3 C 0.010754 6 C 0.020439 9 C -0.031200 11 C 0.020438 14 C 0.010755 Electronic spatial extent (au): = 586.0093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0401 Z= 0.0000 Tot= 0.0401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0715 YY= -35.6893 ZZ= -36.7427 XY= 0.0007 XZ= 1.9871 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2370 YY= 3.1452 ZZ= 2.0918 XY= 0.0007 XZ= 1.9871 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -1.2276 ZZZ= 0.0002 XYY= -0.0002 XXY= 1.0465 XXZ= -0.0014 XZZ= -0.0001 YZZ= -0.1313 YYZ= -0.0003 XYZ= -0.2422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.0135 YYYY= -308.7839 ZZZZ= -86.9166 XXXY= 0.0061 XXXZ= 13.6731 YYYX= 0.0036 YYYZ= -0.0027 ZZZX= 2.7321 ZZZY= 0.0000 XXYY= -114.7747 XXZZ= -76.8715 YYZZ= -68.9250 XXYZ= 0.0001 YYXZ= 4.1037 ZZXY= -0.0009 N-N= 2.290706836317D+02 E-N=-9.964409620401D+02 KE= 2.311509323144D+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 -0.000000297 -0.000054435 0.000017297 2 1 -0.000008745 0.000008477 0.000000094 3 6 -0.026057755 0.000052475 -0.006631025 4 1 0.000001881 -0.000018486 0.000002982 5 1 0.000004616 -0.000007758 0.000003580 6 6 0.009691978 0.000013227 0.002339212 7 1 0.000016640 -0.000002115 0.000001113 8 1 0.000003080 0.000003673 -0.000002312 9 6 0.000014188 -0.000054340 -0.000002435 10 1 -0.000000620 0.000007361 -0.000000054 11 6 -0.009691820 0.000025648 -0.002343126 12 1 -0.000012114 -0.000000921 -0.000000468 13 1 -0.000007892 -0.000002193 -0.000001615 14 6 0.026038986 0.000028878 0.006636601 15 1 -0.000004221 -0.000000012 -0.000023199 16 1 0.000012094 0.000000521 0.000003357 ------------------------------------------------------------------- Cartesian Forces: Max 0.026057755 RMS 0.005852156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024335689 RMS 0.002877816 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071455 RMS(Int)= 0.00014030 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430206 0.012479 -0.294773 2 1 0 1.810162 0.004191 -1.301318 3 6 0 1.001821 -1.214634 0.254518 4 1 0 1.339465 -2.127859 -0.202563 5 1 0 0.886220 -1.279698 1.321127 6 6 0 1.069637 1.202384 0.256463 7 1 0 0.840531 1.272273 1.301279 8 1 0 1.340433 2.128828 -0.215379 9 6 0 -1.430216 0.012604 0.294764 10 1 0 -1.809968 0.004364 1.301384 11 6 0 -1.069542 1.202471 -0.256478 12 1 0 -1.340073 2.128956 0.215442 13 1 0 -0.840605 1.272362 -1.301330 14 6 0 -1.001925 -1.214550 -0.254499 15 1 0 -0.886284 -1.279656 -1.321079 16 1 0 -1.339764 -2.127787 0.202476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.411042 2.135316 0.000000 4 H 2.144244 2.444270 1.075596 0.000000 5 H 2.139340 3.062557 1.074827 1.801788 0.000000 6 C 1.360053 2.100173 2.417970 3.372541 2.707006 7 H 2.117116 3.053151 2.703040 3.751183 2.552457 8 H 2.119739 2.431870 3.393257 4.256706 3.766325 9 C 2.920543 3.612146 2.724433 3.535541 2.844177 10 H 3.611996 4.458632 3.238525 4.089886 2.986409 11 C 2.768807 3.289417 3.223981 4.110635 3.531997 12 H 3.523385 4.091354 4.082351 5.047289 4.218749 13 H 2.785148 2.938508 3.464151 4.185869 4.046259 14 C 2.724424 3.238672 2.067389 2.513750 2.460068 15 H 2.844125 2.986549 2.460015 2.631442 3.181670 16 H 3.535637 4.090081 2.513877 2.709673 2.631661 6 7 8 9 10 6 C 0.000000 7 H 1.071921 0.000000 8 H 1.074366 1.812137 0.000000 9 C 2.768810 2.784983 3.523513 0.000000 10 H 3.289261 2.938152 4.091325 1.075901 0.000000 11 C 2.199817 2.465737 2.582209 1.360050 2.100148 12 H 2.582039 2.582244 2.714907 2.119755 2.431863 13 H 2.465896 3.098353 2.582586 2.117108 3.053130 14 C 3.223976 3.464012 4.082443 1.411039 2.135288 15 H 3.531967 4.046109 4.218839 2.139334 3.062550 16 H 4.110738 4.185865 5.047457 2.144288 2.444332 11 12 13 14 15 11 C 0.000000 12 H 1.074370 0.000000 13 H 1.071920 1.812131 0.000000 14 C 2.417967 3.393261 2.703074 0.000000 15 H 2.707012 3.766359 2.552504 1.074805 0.000000 16 H 3.372577 4.256762 3.751214 1.075622 1.801719 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 -1.430206 -0.012467 -0.294773 2 1 0 -1.810162 -0.004179 -1.301318 3 6 0 -1.001820 1.214645 0.254518 4 1 0 -1.339464 2.127871 -0.202563 5 1 0 -0.886220 1.279709 1.321127 6 6 0 -1.069638 -1.202373 0.256463 7 1 0 -0.840532 -1.272262 1.301279 8 1 0 -1.340433 -2.128816 -0.215379 9 6 0 1.430216 -0.012594 0.294764 10 1 0 1.809968 -0.004354 1.301384 11 6 0 1.069542 -1.202460 -0.256478 12 1 0 1.340073 -2.128945 0.215442 13 1 0 0.840605 -1.272352 -1.301330 14 6 0 1.001926 1.214560 -0.254499 15 1 0 0.886285 1.279667 -1.321079 16 1 0 1.339765 2.127797 0.202476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670331 3.7933585 2.3789458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1116950770 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 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=4724551. 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) = -231.620045542 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0020 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 0.000134944 0.000209055 0.000019216 2 1 -0.000009070 0.000017383 -0.000000911 3 6 -0.026245696 -0.000073025 -0.006568543 4 1 0.000057890 -0.000019214 0.000028400 5 1 0.000093325 -0.000021764 0.000023728 6 6 0.009889234 -0.000117600 0.002303160 7 1 0.000003913 -0.000003861 -0.000005897 8 1 -0.000010237 0.000004066 -0.000013006 9 6 -0.000121050 0.000209166 -0.000004383 10 1 -0.000000278 0.000016267 0.000000962 11 6 -0.009889099 -0.000105167 -0.002307061 12 1 0.000001213 -0.000000530 0.000010225 13 1 0.000004837 -0.000003949 0.000005391 14 6 0.026226910 -0.000096625 0.006574138 15 1 -0.000092935 -0.000014005 -0.000043352 16 1 -0.000043900 -0.000000196 -0.000022066 ------------------------------------------------------------------- Cartesian Forces: Max 0.026245696 RMS 0.005897492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024233331 RMS 0.002873805 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072209 RMS(Int)= 0.00013982 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431464 0.012479 -0.294587 2 1 0 1.811328 0.004189 -1.301167 3 6 0 1.003127 -1.214634 0.254747 4 1 0 1.340729 -2.127859 -0.202365 5 1 0 0.887625 -1.279697 1.321367 6 6 0 1.070946 1.202384 0.256678 7 1 0 0.841935 1.272273 1.301515 8 1 0 1.341699 2.128828 -0.215188 9 6 0 -1.431474 0.012604 0.294577 10 1 0 -1.811134 0.004363 1.301232 11 6 0 -1.070851 1.202471 -0.256694 12 1 0 -1.341340 2.128956 0.215250 13 1 0 -0.842009 1.272363 -1.301566 14 6 0 -1.003232 -1.214549 -0.254728 15 1 0 -0.887689 -1.279656 -1.321319 16 1 0 -1.341029 -2.127786 0.202278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 C 1.411044 2.135318 0.000000 4 H 2.144244 2.444269 1.075596 0.000000 5 H 2.139342 3.062560 1.074827 1.801788 0.000000 6 C 1.360052 2.100171 2.417970 3.372539 2.707009 7 H 2.117113 3.053148 2.703037 3.751180 2.552457 8 H 2.119740 2.431870 3.393258 4.256706 3.766328 9 C 2.922931 3.614171 2.726716 3.537463 2.846500 10 H 3.614020 4.460348 3.240547 4.091627 2.988731 11 C 2.771118 3.291467 3.225733 4.112149 3.533704 12 H 3.525316 4.093100 4.083831 5.048601 4.220272 13 H 2.787471 2.940826 3.465802 4.187373 4.047768 14 C 2.726706 3.240694 2.070034 2.516154 2.462450 15 H 2.846447 2.988872 2.462397 2.633886 3.183635 16 H 3.537559 4.091823 2.516280 2.712114 2.634106 6 7 8 9 10 6 C 0.000000 7 H 1.071921 0.000000 8 H 1.074366 1.812136 0.000000 9 C 2.771122 2.787306 3.525443 0.000000 10 H 3.291312 2.940471 4.093071 1.075901 0.000000 11 C 2.202464 2.468124 2.584619 1.360048 2.100147 12 H 2.584449 2.584679 2.717347 2.119755 2.431863 13 H 2.468283 3.100274 2.585020 2.117105 3.053127 14 C 3.225728 3.465663 4.083924 1.411040 2.135290 15 H 3.533674 4.047617 4.220362 2.139336 3.062553 16 H 4.112252 4.187368 5.048769 2.144288 2.444332 11 12 13 14 15 11 C 0.000000 12 H 1.074370 0.000000 13 H 1.071920 1.812130 0.000000 14 C 2.417967 3.393262 2.703071 0.000000 15 H 2.707015 3.766362 2.552504 1.074805 0.000000 16 H 3.372576 4.256762 3.751211 1.075622 1.801719 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 -1.431464 -0.012468 -0.294587 2 1 0 -1.811328 -0.004179 -1.301167 3 6 0 -1.003128 1.214644 0.254747 4 1 0 -1.340730 2.127869 -0.202365 5 1 0 -0.887626 1.279708 1.321367 6 6 0 -1.070946 -1.202374 0.256678 7 1 0 -0.841934 -1.272263 1.301515 8 1 0 -1.341698 -2.128817 -0.215188 9 6 0 1.431474 -0.012593 0.294577 10 1 0 1.811134 -0.004351 1.301232 11 6 0 1.070852 -1.202460 -0.256694 12 1 0 1.341341 -2.128945 0.215250 13 1 0 0.842009 -1.272351 -1.301566 14 6 0 1.003231 1.214561 -0.254728 15 1 0 0.887689 1.279667 -1.321319 16 1 0 1.341028 2.127798 0.202278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668895 3.7861784 2.3761591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0304447407 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 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=4724521. 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) = -231.619960992 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0020 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 -0.000150176 0.000189061 0.000007182 2 1 -0.000003876 0.000016289 0.000002058 3 6 -0.026244921 -0.000068148 -0.006597367 4 1 0.000017719 -0.000019834 0.000017233 5 1 0.000017643 -0.000013912 0.000009254 6 6 0.009811035 -0.000097438 0.002266694 7 1 -0.000072438 -0.000014136 -0.000018670 8 1 -0.000032124 0.000003205 -0.000019791 9 6 0.000164094 0.000189137 0.000007663 10 1 -0.000005483 0.000015175 -0.000002010 11 6 -0.009810895 -0.000085019 -0.002270586 12 1 0.000023122 -0.000001396 0.000017017 13 1 0.000081153 -0.000014230 0.000018146 14 6 0.026226146 -0.000091769 0.006602952 15 1 -0.000017247 -0.000006163 -0.000028875 16 1 -0.000003753 -0.000000822 -0.000010899 ------------------------------------------------------------------- Cartesian Forces: Max 0.026244921 RMS 0.005892622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024501836 RMS 0.002889859 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04058 0.00788 0.01574 0.01938 0.02312 Eigenvalues --- 0.02386 0.03463 0.04628 0.05904 0.06221 Eigenvalues --- 0.06243 0.06386 0.06822 0.07205 0.07299 Eigenvalues --- 0.07821 0.07823 0.08114 0.08447 0.08699 Eigenvalues --- 0.09021 0.09668 0.11314 0.14188 0.15054 Eigenvalues --- 0.15380 0.16926 0.22057 0.36494 0.36494 Eigenvalues --- 0.36529 0.36532 0.36628 0.36631 0.36683 Eigenvalues --- 0.36684 0.36988 0.36989 0.41556 0.43698 Eigenvalues --- 0.50919 0.52180 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A19 1 0.65028 -0.56611 -0.11122 -0.11121 0.10862 A12 D4 D42 R2 R12 1 0.10862 -0.10112 -0.10112 -0.09876 -0.09876 RFO step: Lambda0=1.047858050D-02 Lambda=-3.53368302D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.02248470 RMS(Int)= 0.00728556 Iteration 2 RMS(Cart)= 0.01007812 RMS(Int)= 0.00045849 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00045832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00000 0.00000 -0.00002 -0.00002 2.03315 R2 2.66646 0.00018 0.00000 -0.02734 -0.02730 2.63915 R3 2.57014 -0.00009 0.00000 0.02366 0.02362 2.59376 R4 2.03258 0.00002 0.00000 -0.00036 -0.00036 2.03222 R5 2.03113 0.00000 0.00000 -0.00131 -0.00131 2.02982 R6 3.91145 -0.02434 0.00000 0.06054 0.06052 3.97198 R7 2.02564 0.00000 0.00000 0.00037 0.00037 2.02601 R8 2.03026 0.00000 0.00000 0.00018 0.00018 2.03044 R9 4.15740 0.00745 0.00000 -0.27050 -0.27048 3.88692 R10 2.03316 0.00000 0.00000 -0.00001 -0.00001 2.03315 R11 2.57014 -0.00009 0.00000 0.02366 0.02362 2.59376 R12 2.66645 0.00018 0.00000 -0.02734 -0.02730 2.63915 R13 2.03026 0.00000 0.00000 0.00017 0.00017 2.03044 R14 2.02563 0.00000 0.00000 0.00038 0.00038 2.02601 R15 2.03109 0.00002 0.00000 -0.00127 -0.00127 2.02981 R16 2.03263 0.00000 0.00000 -0.00039 -0.00039 2.03224 A1 2.05414 -0.00033 0.00000 0.00043 0.00039 2.05453 A2 2.07089 0.00030 0.00000 0.00243 0.00235 2.07323 A3 2.12068 0.00003 0.00000 -0.01002 -0.01025 2.11042 A4 2.06880 -0.00030 0.00000 0.00695 0.00671 2.07551 A5 2.06199 -0.00068 0.00000 0.01079 0.01023 2.07223 A6 1.77005 0.00327 0.00000 -0.01844 -0.01827 1.75178 A7 1.98672 0.00032 0.00000 0.00810 0.00784 1.99455 A8 1.77207 -0.00194 0.00000 -0.00118 -0.00114 1.77092 A9 1.71140 -0.00034 0.00000 -0.02366 -0.02364 1.68775 A10 2.10449 0.00039 0.00000 -0.01180 -0.01409 2.09040 A11 2.10551 0.00015 0.00000 -0.00917 -0.01005 2.09547 A12 1.73530 -0.00323 0.00000 0.04217 0.04231 1.77762 A13 2.01058 -0.00017 0.00000 -0.01078 -0.01172 1.99887 A14 1.59018 0.00039 0.00000 0.04193 0.04212 1.63230 A15 1.71367 0.00204 0.00000 -0.00021 -0.00010 1.71357 A16 2.07085 0.00030 0.00000 0.00245 0.00237 2.07322 A17 2.05410 -0.00033 0.00000 0.00044 0.00041 2.05451 A18 2.12068 0.00002 0.00000 -0.01003 -0.01027 2.11042 A19 1.73531 -0.00323 0.00000 0.04216 0.04231 1.77762 A20 1.71348 0.00205 0.00000 -0.00013 -0.00002 1.71346 A21 1.59035 0.00038 0.00000 0.04186 0.04205 1.63240 A22 2.10554 0.00014 0.00000 -0.00919 -0.01006 2.09548 A23 2.10448 0.00039 0.00000 -0.01179 -0.01408 2.09041 A24 2.01057 -0.00017 0.00000 -0.01077 -0.01171 1.99886 A25 1.77006 0.00327 0.00000 -0.01844 -0.01827 1.75178 A26 1.71135 -0.00034 0.00000 -0.02364 -0.02363 1.68772 A27 1.77219 -0.00195 0.00000 -0.00123 -0.00119 1.77100 A28 2.06202 -0.00068 0.00000 0.01078 0.01022 2.07224 A29 2.06884 -0.00031 0.00000 0.00693 0.00669 2.07553 A30 1.98659 0.00033 0.00000 0.00816 0.00789 1.99449 D1 0.32604 0.00088 0.00000 -0.01938 -0.01949 0.30655 D2 2.84511 -0.00012 0.00000 0.02675 0.02683 2.87194 D3 -1.59373 0.00122 0.00000 -0.00880 -0.00890 -1.60263 D4 -3.11026 0.00091 0.00000 -0.04632 -0.04638 3.12655 D5 -0.59120 -0.00010 0.00000 -0.00019 -0.00006 -0.59125 D6 1.25315 0.00125 0.00000 -0.03574 -0.03579 1.21736 D7 -2.96630 -0.00017 0.00000 0.04803 0.04760 -2.91870 D8 -0.21523 0.00087 0.00000 -0.04933 -0.04908 -0.26431 D9 1.62488 0.00126 0.00000 -0.02483 -0.02477 1.60011 D10 0.47274 -0.00010 0.00000 0.07558 0.07512 0.54786 D11 -3.05938 0.00094 0.00000 -0.02178 -0.02156 -3.08094 D12 -1.21926 0.00133 0.00000 0.00272 0.00274 -1.21652 D13 -0.95871 0.00021 0.00000 -0.00471 -0.00489 -0.96360 D14 1.15262 0.00031 0.00000 -0.00615 -0.00613 1.14648 D15 -3.09833 0.00005 0.00000 -0.00493 -0.00503 -3.10336 D16 -3.09823 0.00004 0.00000 -0.00497 -0.00508 -3.10331 D17 -0.98690 0.00015 0.00000 -0.00642 -0.00632 -0.99322 D18 1.04534 -0.00012 0.00000 -0.00519 -0.00522 1.04012 D19 1.15260 0.00031 0.00000 -0.00615 -0.00612 1.14648 D20 -3.01926 0.00042 0.00000 -0.00759 -0.00736 -3.02662 D21 -0.98701 0.00015 0.00000 -0.00636 -0.00626 -0.99328 D22 0.96083 0.00032 0.00000 -0.00208 -0.00135 0.95948 D23 3.10891 0.00017 0.00000 0.00001 0.00043 3.10934 D24 -1.15566 0.00024 0.00000 -0.00385 -0.00398 -1.15964 D25 -1.15564 0.00024 0.00000 -0.00384 -0.00397 -1.15961 D26 0.99244 0.00009 0.00000 -0.00175 -0.00219 0.99025 D27 3.01105 0.00016 0.00000 -0.00561 -0.00660 3.00446 D28 3.10894 0.00017 0.00000 0.00002 0.00043 3.10936 D29 -1.02617 0.00001 0.00000 0.00211 0.00221 -1.02397 D30 0.99244 0.00009 0.00000 -0.00176 -0.00220 0.99024 D31 1.62465 0.00126 0.00000 -0.02474 -0.02468 1.59997 D32 -0.21525 0.00086 0.00000 -0.04933 -0.04907 -0.26432 D33 -2.96633 -0.00017 0.00000 0.04804 0.04761 -2.91872 D34 -1.21925 0.00133 0.00000 0.00271 0.00273 -1.21652 D35 -3.05914 0.00093 0.00000 -0.02189 -0.02166 -3.08081 D36 0.47296 -0.00010 0.00000 0.07548 0.07502 0.54798 D37 -1.59350 0.00122 0.00000 -0.00889 -0.00899 -1.60249 D38 2.84538 -0.00013 0.00000 0.02665 0.02673 2.87211 D39 0.32646 0.00087 0.00000 -0.01954 -0.01965 0.30680 D40 1.25314 0.00125 0.00000 -0.03572 -0.03577 1.21736 D41 -0.59117 -0.00010 0.00000 -0.00019 -0.00005 -0.59123 D42 -3.11010 0.00090 0.00000 -0.04638 -0.04643 3.12666 Item Value Threshold Converged? Maximum Force 0.024336 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.132075 0.001800 NO RMS Displacement 0.031215 0.001200 NO Predicted change in Energy= 3.333793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419071 0.007522 -0.295800 2 1 0 1.798881 -0.002275 -1.302378 3 6 0 1.018439 -1.209842 0.259139 4 1 0 1.354725 -2.124443 -0.195737 5 1 0 0.877297 -1.271121 1.322196 6 6 0 0.999870 1.199211 0.240917 7 1 0 0.813846 1.272524 1.294224 8 1 0 1.270595 2.126360 -0.229794 9 6 0 -1.419071 0.007652 0.295802 10 1 0 -1.798757 -0.002108 1.302427 11 6 0 -0.999763 1.199296 -0.240927 12 1 0 -1.270298 2.126476 0.229832 13 1 0 -0.813834 1.272616 -1.294252 14 6 0 -1.018543 -1.209748 -0.259126 15 1 0 -0.877377 -1.271053 -1.322174 16 1 0 -1.354984 -2.124338 0.195683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 C 1.396581 2.122650 0.000000 4 H 2.135282 2.434241 1.075405 0.000000 5 H 2.132220 3.057398 1.074136 1.805607 0.000000 6 C 1.372558 2.112758 2.409193 3.370944 2.699395 7 H 2.120072 3.055773 2.697295 3.748589 2.544590 8 H 2.125059 2.441436 3.381254 4.251772 3.755827 9 C 2.899145 3.592978 2.724902 3.532900 2.821711 10 H 3.592887 4.441622 3.237849 4.085737 2.961764 11 C 2.697053 3.225346 3.182318 4.073438 3.474143 12 H 3.463952 4.037216 4.046010 5.014197 4.165224 13 H 2.753767 2.907180 3.454396 4.177248 4.021981 14 C 2.724895 3.237938 2.101880 2.544227 2.469526 15 H 2.821678 2.961848 2.469497 2.641858 3.173575 16 H 3.532953 4.085854 2.544301 2.737833 2.641986 6 7 8 9 10 6 C 0.000000 7 H 1.072118 0.000000 8 H 1.074461 1.805627 0.000000 9 C 2.697054 2.753664 3.464026 0.000000 10 H 3.225257 2.906965 4.037202 1.075896 0.000000 11 C 2.056868 2.377232 2.452366 1.372557 2.112748 12 H 2.452266 2.491149 2.582130 2.125065 2.441434 13 H 2.377321 3.057704 2.491344 2.120075 3.055772 14 C 3.182314 3.454305 4.046064 1.396578 2.122635 15 H 3.474121 4.021885 4.165272 2.132221 3.057400 16 H 4.073495 4.177234 5.014292 2.135301 2.434271 11 12 13 14 15 11 C 0.000000 12 H 1.074462 0.000000 13 H 1.072119 1.805622 0.000000 14 C 2.409186 3.381250 2.697318 0.000000 15 H 2.699388 3.755838 2.544616 1.074131 0.000000 16 H 3.370957 4.251794 3.748606 1.075415 1.805573 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 -1.421047 -0.008258 -0.286145 2 1 0 -1.807693 0.001532 -1.290117 3 6 0 -1.016671 1.209112 0.266057 4 1 0 -1.356056 2.123708 -0.186522 5 1 0 -0.868304 1.270395 1.328130 6 6 0 -0.998187 -1.199940 0.247710 7 1 0 -0.805004 -1.273250 1.299728 8 1 0 -1.272091 -2.127094 -0.221149 9 6 0 1.421052 -0.008342 0.286145 10 1 0 1.807574 0.001424 1.290165 11 6 0 0.998124 -1.199993 -0.247721 12 1 0 1.271868 -2.127169 0.221189 13 1 0 0.805038 -1.273317 -1.299757 14 6 0 1.016741 1.209051 -0.266048 15 1 0 0.868348 1.270353 -1.328111 16 1 0 1.356251 2.123646 0.186463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952170 3.9120083 2.4301732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6624131829 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 -0.003175 -0.000007 Ang= 0.36 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=4724551. 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) = -231.617647769 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296602 -0.014591148 -0.000647820 2 1 -0.000100330 0.000709832 -0.000024909 3 6 -0.004762141 0.005859697 -0.005025931 4 1 -0.001410606 -0.000358092 -0.000241031 5 1 -0.001604448 -0.000352681 -0.000438458 6 6 -0.005083709 0.008360557 0.003645314 7 1 0.002949342 0.000123703 0.001421570 8 1 0.002268653 0.000244260 0.000573625 9 6 -0.001288908 -0.014590713 0.000654955 10 1 0.000094339 0.000709857 0.000023245 11 6 0.005085481 0.008369268 -0.003646963 12 1 -0.002275190 0.000243099 -0.000575048 13 1 -0.002944192 0.000122739 -0.001420063 14 6 0.004753783 0.005849078 0.005022441 15 1 0.001603133 -0.000348429 0.000433047 16 1 0.001418190 -0.000351027 0.000246027 ------------------------------------------------------------------- Cartesian Forces: Max 0.014591148 RMS 0.004223531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009822543 RMS 0.002247588 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06414 0.00801 0.01594 0.02167 0.02322 Eigenvalues --- 0.02415 0.03492 0.04572 0.05999 0.06136 Eigenvalues --- 0.06154 0.06328 0.06995 0.07107 0.07303 Eigenvalues --- 0.07801 0.07838 0.08205 0.08331 0.08536 Eigenvalues --- 0.09129 0.09720 0.11363 0.14320 0.14904 Eigenvalues --- 0.15263 0.16932 0.22067 0.36494 0.36494 Eigenvalues --- 0.36529 0.36532 0.36627 0.36631 0.36683 Eigenvalues --- 0.36684 0.36986 0.36988 0.41505 0.43344 Eigenvalues --- 0.50922 0.51700 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 D42 1 -0.59113 0.56061 0.12206 0.12205 0.11289 D4 R11 R3 D32 D8 1 0.11285 -0.11152 -0.11152 0.10735 0.10734 RFO step: Lambda0=9.708437789D-05 Lambda=-2.91185439D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02472151 RMS(Int)= 0.00059486 Iteration 2 RMS(Cart)= 0.00043482 RMS(Int)= 0.00043319 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00043319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00002 0.00000 -0.00001 -0.00001 2.03314 R2 2.63915 -0.00571 0.00000 -0.01493 -0.01487 2.62428 R3 2.59376 0.00944 0.00000 0.02610 0.02604 2.61980 R4 2.03222 -0.00003 0.00000 0.00038 0.00038 2.03260 R5 2.02982 -0.00020 0.00000 -0.00027 -0.00027 2.02955 R6 3.97198 -0.00982 0.00000 -0.13237 -0.13225 3.83972 R7 2.02601 0.00089 0.00000 0.00325 0.00325 2.02926 R8 2.03044 0.00053 0.00000 0.00230 0.00230 2.03274 R9 3.88692 0.00337 0.00000 -0.09487 -0.09499 3.79193 R10 2.03315 -0.00002 0.00000 -0.00001 -0.00001 2.03314 R11 2.59376 0.00945 0.00000 0.02610 0.02604 2.61980 R12 2.63915 -0.00571 0.00000 -0.01493 -0.01487 2.62428 R13 2.03044 0.00053 0.00000 0.00230 0.00230 2.03274 R14 2.02601 0.00089 0.00000 0.00325 0.00325 2.02926 R15 2.02981 -0.00020 0.00000 -0.00026 -0.00026 2.02955 R16 2.03224 -0.00004 0.00000 0.00036 0.00036 2.03260 A1 2.05453 0.00057 0.00000 0.00495 0.00489 2.05942 A2 2.07323 -0.00090 0.00000 -0.00769 -0.00770 2.06554 A3 2.11042 0.00036 0.00000 -0.00563 -0.00597 2.10446 A4 2.07551 0.00005 0.00000 0.00239 0.00245 2.07796 A5 2.07223 0.00031 0.00000 0.00248 0.00247 2.07470 A6 1.75178 0.00237 0.00000 0.01905 0.01924 1.77101 A7 1.99455 0.00022 0.00000 -0.00307 -0.00317 1.99139 A8 1.77092 -0.00166 0.00000 -0.01361 -0.01372 1.75720 A9 1.68775 -0.00190 0.00000 -0.00982 -0.00994 1.67781 A10 2.09040 -0.00076 0.00000 -0.01480 -0.01602 2.07438 A11 2.09547 0.00011 0.00000 -0.01322 -0.01402 2.08144 A12 1.77762 -0.00275 0.00000 0.00550 0.00550 1.78311 A13 1.99887 -0.00039 0.00000 -0.01294 -0.01508 1.98379 A14 1.63230 0.00316 0.00000 0.05063 0.05078 1.68308 A15 1.71357 0.00203 0.00000 0.03327 0.03340 1.74697 A16 2.07322 -0.00090 0.00000 -0.00767 -0.00768 2.06554 A17 2.05451 0.00057 0.00000 0.00497 0.00491 2.05942 A18 2.11042 0.00035 0.00000 -0.00562 -0.00597 2.10445 A19 1.77762 -0.00275 0.00000 0.00550 0.00549 1.78311 A20 1.71346 0.00204 0.00000 0.03336 0.03349 1.74695 A21 1.63240 0.00316 0.00000 0.05056 0.05070 1.68310 A22 2.09548 0.00011 0.00000 -0.01322 -0.01403 2.08144 A23 2.09041 -0.00076 0.00000 -0.01480 -0.01602 2.07439 A24 1.99886 -0.00039 0.00000 -0.01293 -0.01507 1.98378 A25 1.75178 0.00237 0.00000 0.01905 0.01923 1.77101 A26 1.68772 -0.00190 0.00000 -0.00979 -0.00992 1.67781 A27 1.77100 -0.00167 0.00000 -0.01368 -0.01379 1.75721 A28 2.07224 0.00031 0.00000 0.00246 0.00246 2.07470 A29 2.07553 0.00005 0.00000 0.00237 0.00243 2.07796 A30 1.99449 0.00022 0.00000 -0.00301 -0.00311 1.99138 D1 0.30655 -0.00052 0.00000 0.00510 0.00519 0.31174 D2 2.87194 0.00064 0.00000 0.00745 0.00745 2.87938 D3 -1.60263 -0.00007 0.00000 0.00820 0.00824 -1.59440 D4 3.12655 -0.00060 0.00000 -0.02523 -0.02522 3.10133 D5 -0.59125 0.00055 0.00000 -0.02288 -0.02297 -0.61422 D6 1.21736 -0.00016 0.00000 -0.02212 -0.02218 1.19518 D7 -2.91870 0.00142 0.00000 0.05187 0.05145 -2.86725 D8 -0.26431 -0.00110 0.00000 -0.04645 -0.04600 -0.31031 D9 1.60011 -0.00040 0.00000 -0.00737 -0.00727 1.59284 D10 0.54786 0.00124 0.00000 0.08023 0.07970 0.62756 D11 -3.08094 -0.00128 0.00000 -0.01808 -0.01775 -3.09869 D12 -1.21652 -0.00059 0.00000 0.02100 0.02098 -1.19554 D13 -0.96360 -0.00006 0.00000 0.00162 0.00165 -0.96195 D14 1.14648 0.00031 0.00000 0.00612 0.00608 1.15257 D15 -3.10336 -0.00038 0.00000 -0.00301 -0.00293 -3.10629 D16 -3.10331 -0.00039 0.00000 -0.00305 -0.00298 -3.10628 D17 -0.99322 -0.00002 0.00000 0.00144 0.00145 -0.99177 D18 1.04012 -0.00071 0.00000 -0.00768 -0.00756 1.03256 D19 1.14648 0.00031 0.00000 0.00613 0.00609 1.15257 D20 -3.02662 0.00069 0.00000 0.01062 0.01052 -3.01610 D21 -0.99328 -0.00001 0.00000 0.00150 0.00151 -0.99177 D22 0.95948 -0.00047 0.00000 -0.00446 -0.00445 0.95503 D23 3.10934 -0.00050 0.00000 -0.00538 -0.00569 3.10365 D24 -1.15964 -0.00003 0.00000 -0.00449 -0.00426 -1.16390 D25 -1.15961 -0.00003 0.00000 -0.00451 -0.00428 -1.16389 D26 0.99025 -0.00006 0.00000 -0.00543 -0.00552 0.98473 D27 3.00446 0.00042 0.00000 -0.00454 -0.00409 3.00036 D28 3.10936 -0.00050 0.00000 -0.00540 -0.00571 3.10366 D29 -1.02397 -0.00053 0.00000 -0.00632 -0.00695 -1.03091 D30 0.99024 -0.00005 0.00000 -0.00543 -0.00552 0.98472 D31 1.59997 -0.00040 0.00000 -0.00725 -0.00715 1.59281 D32 -0.26432 -0.00110 0.00000 -0.04644 -0.04599 -0.31031 D33 -2.91872 0.00142 0.00000 0.05189 0.05147 -2.86725 D34 -1.21652 -0.00059 0.00000 0.02099 0.02098 -1.19554 D35 -3.08081 -0.00128 0.00000 -0.01819 -0.01786 -3.09867 D36 0.54798 0.00123 0.00000 0.08013 0.07960 0.62758 D37 -1.60249 -0.00007 0.00000 0.00809 0.00812 -1.59437 D38 2.87211 0.00063 0.00000 0.00731 0.00731 2.87942 D39 0.30680 -0.00053 0.00000 0.00489 0.00498 0.31178 D40 1.21736 -0.00015 0.00000 -0.02212 -0.02217 1.19519 D41 -0.59123 0.00055 0.00000 -0.02290 -0.02298 -0.61421 D42 3.12666 -0.00061 0.00000 -0.02532 -0.02531 3.10134 Item Value Threshold Converged? Maximum Force 0.009823 0.000450 NO RMS Force 0.002248 0.000300 NO Maximum Displacement 0.092321 0.001800 NO RMS Displacement 0.024731 0.001200 NO Predicted change in Energy=-1.489348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406943 0.000082 -0.294263 2 1 0 1.787229 -0.004479 -1.300694 3 6 0 0.985000 -1.206458 0.248637 4 1 0 1.305929 -2.125678 -0.208489 5 1 0 0.835395 -1.273416 1.310048 6 6 0 0.974135 1.203717 0.240412 7 1 0 0.835898 1.279009 1.302652 8 1 0 1.282300 2.125130 -0.221233 9 6 0 -1.406933 0.000217 0.294269 10 1 0 -1.787195 -0.004310 1.300710 11 6 0 -0.974011 1.203809 -0.240406 12 1 0 -1.282070 2.125253 0.221250 13 1 0 -0.835787 1.279096 -1.302648 14 6 0 -0.985105 -1.206362 -0.248637 15 1 0 -0.835503 -1.273324 -1.310049 16 1 0 -1.306129 -2.125557 0.208473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.388710 2.118668 0.000000 4 H 2.129887 2.433937 1.075605 0.000000 5 H 2.126565 3.054859 1.073991 1.803804 0.000000 6 C 1.386339 2.120345 2.410213 3.375866 2.701769 7 H 2.124119 3.054469 2.703835 3.754513 2.552435 8 H 2.129952 2.440373 3.377668 4.250893 3.754286 9 C 2.874764 3.570238 2.679457 3.483076 2.771638 10 H 3.570221 4.420839 3.199544 4.042932 2.913536 11 C 2.668483 3.195093 3.144245 4.035422 3.437223 12 H 3.465963 4.033940 4.029970 4.995281 4.149710 13 H 2.771742 2.920236 3.449598 4.168527 4.016758 14 C 2.679456 3.199560 2.031895 2.468926 2.397543 15 H 2.771633 2.913551 2.397541 2.554540 3.107540 16 H 3.483080 4.042947 2.468933 2.645129 2.554552 6 7 8 9 10 6 C 0.000000 7 H 1.073840 0.000000 8 H 1.075678 1.799284 0.000000 9 C 2.668482 2.771720 3.465973 0.000000 10 H 3.195076 2.920194 4.033935 1.075892 0.000000 11 C 2.006604 2.379591 2.437240 1.386338 2.120345 12 H 2.437224 2.524154 2.602266 2.129953 2.440374 13 H 2.379608 3.095500 2.524188 2.124119 3.054469 14 C 3.144244 3.449582 4.029977 1.388711 2.118668 15 H 3.437215 4.016738 4.149710 2.126564 3.054861 16 H 4.035429 4.168522 4.995293 2.129892 2.433946 11 12 13 14 15 11 C 0.000000 12 H 1.075679 0.000000 13 H 1.073840 1.799282 0.000000 14 C 2.410210 3.377668 2.703837 0.000000 15 H 2.701760 3.754280 2.552430 1.073992 0.000000 16 H 3.375867 4.250897 3.754513 1.075605 1.803802 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 -1.410456 -0.000768 -0.276909 2 1 0 -1.803113 0.003775 -1.278579 3 6 0 -0.981919 1.205793 0.260754 4 1 0 -1.308503 2.124998 -0.192381 5 1 0 -0.819252 1.272757 1.320241 6 6 0 -0.971032 -1.204381 0.252390 7 1 0 -0.819715 -1.279668 1.312846 8 1 0 -1.284814 -2.125809 -0.205426 9 6 0 1.410457 -0.000759 0.276912 10 1 0 1.803089 0.003786 1.278592 11 6 0 0.971042 -1.204373 -0.252392 12 1 0 1.284813 -2.125801 0.205431 13 1 0 0.819746 -1.279664 -1.312851 14 6 0 0.981910 1.205799 -0.260754 15 1 0 0.819240 1.272755 -1.320242 16 1 0 1.308495 2.125010 0.192369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981690 4.0431241 2.4766652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9809618153 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002908 -0.000017 Ang= -0.33 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619279906 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001559828 -0.005314809 -0.001427809 2 1 -0.000022917 0.000311810 -0.000055026 3 6 0.001411884 0.001950702 -0.000188035 4 1 -0.000245951 -0.000250105 0.000039327 5 1 0.000025116 -0.000376913 0.000022982 6 6 -0.002763813 0.003784926 0.001619095 7 1 0.000434083 -0.000030296 0.000537392 8 1 0.000992966 -0.000075980 -0.000091892 9 6 -0.001559050 -0.005315985 0.001428994 10 1 0.000022166 0.000311810 0.000054208 11 6 0.002764148 0.003787372 -0.001618611 12 1 -0.000993901 -0.000076494 0.000091531 13 1 -0.000433035 -0.000030640 -0.000537534 14 6 -0.001412595 0.001951001 0.000186246 15 1 -0.000025612 -0.000376763 -0.000022436 16 1 0.000246681 -0.000249638 -0.000038431 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315985 RMS 0.001645746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004262316 RMS 0.000735060 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07006 0.00816 0.01618 0.02327 0.02370 Eigenvalues --- 0.02609 0.03487 0.04516 0.05933 0.06101 Eigenvalues --- 0.06244 0.06386 0.07037 0.07146 0.07301 Eigenvalues --- 0.07803 0.07938 0.08075 0.08239 0.08492 Eigenvalues --- 0.09233 0.09812 0.11490 0.14515 0.14757 Eigenvalues --- 0.15131 0.16969 0.22075 0.36494 0.36494 Eigenvalues --- 0.36529 0.36532 0.36628 0.36631 0.36681 Eigenvalues --- 0.36684 0.36982 0.36988 0.41467 0.43189 Eigenvalues --- 0.50891 0.51391 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R11 1 -0.57130 0.55951 -0.12503 -0.12502 0.12467 R3 D10 D36 D32 D8 1 0.12467 0.11983 0.11974 -0.11812 -0.11812 RFO step: Lambda0=6.315122083D-05 Lambda=-1.30425668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00604620 RMS(Int)= 0.00002130 Iteration 2 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00004 0.00000 0.00013 0.00013 2.03327 R2 2.62428 -0.00116 0.00000 0.00166 0.00166 2.62594 R3 2.61980 0.00426 0.00000 0.00456 0.00456 2.62436 R4 2.03260 0.00012 0.00000 0.00047 0.00047 2.03307 R5 2.02955 0.00004 0.00000 0.00038 0.00038 2.02993 R6 3.83972 0.00084 0.00000 -0.02438 -0.02438 3.81535 R7 2.02926 0.00047 0.00000 0.00110 0.00110 2.03036 R8 2.03274 0.00026 0.00000 0.00065 0.00065 2.03339 R9 3.79193 0.00062 0.00000 0.02100 0.02100 3.81293 R10 2.03314 0.00004 0.00000 0.00013 0.00013 2.03327 R11 2.61980 0.00426 0.00000 0.00456 0.00456 2.62436 R12 2.62428 -0.00116 0.00000 0.00165 0.00165 2.62594 R13 2.03274 0.00026 0.00000 0.00065 0.00065 2.03339 R14 2.02926 0.00047 0.00000 0.00110 0.00110 2.03036 R15 2.02955 0.00004 0.00000 0.00038 0.00038 2.02993 R16 2.03260 0.00012 0.00000 0.00047 0.00047 2.03307 A1 2.05942 0.00051 0.00000 0.00231 0.00231 2.06173 A2 2.06554 -0.00036 0.00000 -0.00194 -0.00193 2.06360 A3 2.10446 -0.00017 0.00000 -0.00128 -0.00129 2.10317 A4 2.07796 -0.00012 0.00000 -0.00116 -0.00116 2.07680 A5 2.07470 0.00027 0.00000 -0.00033 -0.00038 2.07433 A6 1.77101 0.00046 0.00000 0.00677 0.00677 1.77778 A7 1.99139 -0.00013 0.00000 -0.00401 -0.00402 1.98737 A8 1.75720 -0.00015 0.00000 -0.00159 -0.00159 1.75561 A9 1.67781 -0.00037 0.00000 0.00460 0.00459 1.68240 A10 2.07438 -0.00015 0.00000 0.00076 0.00075 2.07513 A11 2.08144 -0.00027 0.00000 -0.00425 -0.00424 2.07721 A12 1.78311 -0.00037 0.00000 -0.00386 -0.00385 1.77926 A13 1.98379 0.00002 0.00000 0.00119 0.00118 1.98497 A14 1.68308 0.00062 0.00000 0.00069 0.00069 1.68377 A15 1.74697 0.00053 0.00000 0.00779 0.00779 1.75476 A16 2.06554 -0.00036 0.00000 -0.00194 -0.00193 2.06361 A17 2.05942 0.00051 0.00000 0.00231 0.00232 2.06173 A18 2.10445 -0.00017 0.00000 -0.00127 -0.00129 2.10317 A19 1.78311 -0.00038 0.00000 -0.00386 -0.00385 1.77926 A20 1.74695 0.00053 0.00000 0.00780 0.00780 1.75475 A21 1.68310 0.00062 0.00000 0.00068 0.00068 1.68377 A22 2.08144 -0.00027 0.00000 -0.00425 -0.00424 2.07721 A23 2.07439 -0.00015 0.00000 0.00075 0.00075 2.07513 A24 1.98378 0.00002 0.00000 0.00120 0.00118 1.98497 A25 1.77101 0.00046 0.00000 0.00677 0.00677 1.77778 A26 1.67781 -0.00037 0.00000 0.00460 0.00460 1.68240 A27 1.75721 -0.00015 0.00000 -0.00160 -0.00160 1.75561 A28 2.07470 0.00027 0.00000 -0.00033 -0.00037 2.07433 A29 2.07796 -0.00012 0.00000 -0.00116 -0.00117 2.07680 A30 1.99138 -0.00013 0.00000 -0.00401 -0.00401 1.98737 D1 0.31174 -0.00015 0.00000 0.00391 0.00391 0.31565 D2 2.87938 -0.00016 0.00000 -0.00769 -0.00769 2.87169 D3 -1.59440 -0.00022 0.00000 0.00185 0.00185 -1.59254 D4 3.10133 -0.00026 0.00000 0.00068 0.00068 3.10200 D5 -0.61422 -0.00027 0.00000 -0.01093 -0.01092 -0.62514 D6 1.19518 -0.00033 0.00000 -0.00138 -0.00138 1.19381 D7 -2.86725 0.00019 0.00000 -0.00055 -0.00055 -2.86780 D8 -0.31031 -0.00054 0.00000 -0.00440 -0.00440 -0.31471 D9 1.59284 -0.00026 0.00000 0.00075 0.00075 1.59359 D10 0.62756 0.00013 0.00000 0.00185 0.00185 0.62941 D11 -3.09869 -0.00060 0.00000 -0.00200 -0.00200 -3.10069 D12 -1.19554 -0.00032 0.00000 0.00316 0.00315 -1.19238 D13 -0.96195 -0.00030 0.00000 0.00163 0.00162 -0.96033 D14 1.15257 -0.00002 0.00000 0.00435 0.00436 1.15692 D15 -3.10629 -0.00028 0.00000 0.00106 0.00105 -3.10524 D16 -3.10628 -0.00028 0.00000 0.00105 0.00104 -3.10524 D17 -0.99177 0.00000 0.00000 0.00377 0.00378 -0.98799 D18 1.03256 -0.00027 0.00000 0.00048 0.00048 1.03303 D19 1.15257 -0.00002 0.00000 0.00435 0.00436 1.15693 D20 -3.01610 0.00026 0.00000 0.00707 0.00709 -3.00900 D21 -0.99177 0.00000 0.00000 0.00378 0.00379 -0.98799 D22 0.95503 0.00001 0.00000 0.00213 0.00213 0.95716 D23 3.10365 -0.00022 0.00000 -0.00092 -0.00093 3.10273 D24 -1.16390 0.00008 0.00000 0.00213 0.00213 -1.16177 D25 -1.16389 0.00008 0.00000 0.00212 0.00213 -1.16176 D26 0.98473 -0.00015 0.00000 -0.00092 -0.00092 0.98380 D27 3.00036 0.00014 0.00000 0.00213 0.00213 3.00250 D28 3.10366 -0.00022 0.00000 -0.00092 -0.00093 3.10273 D29 -1.03091 -0.00045 0.00000 -0.00397 -0.00398 -1.03489 D30 0.98472 -0.00015 0.00000 -0.00092 -0.00092 0.98380 D31 1.59281 -0.00026 0.00000 0.00077 0.00077 1.59359 D32 -0.31031 -0.00054 0.00000 -0.00440 -0.00440 -0.31471 D33 -2.86725 0.00019 0.00000 -0.00055 -0.00055 -2.86780 D34 -1.19554 -0.00032 0.00000 0.00315 0.00315 -1.19239 D35 -3.09867 -0.00060 0.00000 -0.00201 -0.00202 -3.10069 D36 0.62758 0.00013 0.00000 0.00184 0.00183 0.62941 D37 -1.59437 -0.00022 0.00000 0.00183 0.00183 -1.59254 D38 2.87942 -0.00016 0.00000 -0.00772 -0.00771 2.87170 D39 0.31178 -0.00015 0.00000 0.00388 0.00388 0.31566 D40 1.19519 -0.00033 0.00000 -0.00138 -0.00138 1.19381 D41 -0.61421 -0.00027 0.00000 -0.01093 -0.01093 -0.62514 D42 3.10134 -0.00026 0.00000 0.00067 0.00066 3.10201 Item Value Threshold Converged? Maximum Force 0.004262 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.026742 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-3.371497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408965 -0.000431 -0.294370 2 1 0 1.789580 -0.002117 -1.300759 3 6 0 0.979136 -1.206556 0.245502 4 1 0 1.297874 -2.126139 -0.213007 5 1 0 0.836137 -1.277271 1.307781 6 6 0 0.979102 1.205623 0.243474 7 1 0 0.839627 1.279815 1.306217 8 1 0 1.296445 2.124984 -0.216841 9 6 0 -1.408952 -0.000297 0.294376 10 1 0 -1.789560 -0.001952 1.300768 11 6 0 -0.978974 1.205717 -0.243465 12 1 0 -1.296222 2.125108 0.216857 13 1 0 -0.839501 1.279900 -1.306209 14 6 0 -0.979242 -1.206460 -0.245505 15 1 0 -0.836251 -1.277180 -1.307786 16 1 0 -1.298068 -2.126016 0.212997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075960 0.000000 3 C 1.389587 2.120947 0.000000 4 H 2.130163 2.436483 1.075852 0.000000 5 H 2.127285 3.056069 1.074191 1.801825 0.000000 6 C 1.388750 2.121360 2.412180 3.377963 2.705172 7 H 2.127218 3.056482 2.706773 3.757467 2.557090 8 H 2.129803 2.437748 3.378403 4.251125 3.756554 9 C 2.878763 3.574223 2.675895 3.479016 2.774541 10 H 3.574217 4.424725 3.198490 4.041774 2.919037 11 C 2.675750 3.200254 3.145210 4.035621 3.444739 12 H 3.478118 4.043564 4.034608 4.998722 4.160920 13 H 2.778249 2.925007 3.449306 4.167082 4.022417 14 C 2.675898 3.198497 2.018994 2.456039 2.390254 15 H 2.774544 2.919045 2.390255 2.544359 3.104524 16 H 3.479017 4.041779 2.456038 2.630664 2.544357 6 7 8 9 10 6 C 0.000000 7 H 1.074421 0.000000 8 H 1.076021 1.800750 0.000000 9 C 2.675750 2.778240 3.478123 0.000000 10 H 3.200250 2.924993 4.043566 1.075960 0.000000 11 C 2.017715 2.390464 2.454240 1.388749 2.121360 12 H 2.454233 2.542258 2.628691 2.129804 2.437751 13 H 2.390471 3.105518 2.542274 2.127217 3.056483 14 C 3.145212 3.449303 4.034612 1.389587 2.120947 15 H 3.444739 4.022413 4.160922 2.127284 3.056069 16 H 4.035623 4.167080 4.998726 2.130164 2.436485 11 12 13 14 15 11 C 0.000000 12 H 1.076021 0.000000 13 H 1.074421 1.800749 0.000000 14 C 2.412178 3.378402 2.706771 0.000000 15 H 2.705167 3.756550 2.557083 1.074192 0.000000 16 H 3.377962 4.251126 3.757464 1.075852 1.801826 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 -1.412520 0.000044 -0.276780 2 1 0 -1.805655 0.001717 -1.278345 3 6 0 -0.976041 1.206184 0.257694 4 1 0 -1.300507 2.125756 -0.196802 5 1 0 -0.819809 1.276902 1.318108 6 6 0 -0.975937 -1.205995 0.255658 7 1 0 -0.823218 -1.280184 1.316579 8 1 0 -1.298959 -2.125367 -0.200667 9 6 0 1.412519 0.000019 0.276782 10 1 0 1.805647 0.001686 1.278350 11 6 0 0.975916 -1.206010 -0.255660 12 1 0 1.298914 -2.125390 0.200668 13 1 0 0.823204 -1.280196 -1.316582 14 6 0 0.976063 1.206167 -0.257695 15 1 0 0.819834 1.276884 -1.318109 16 1 0 1.300545 2.125734 0.196799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919154 4.0378529 2.4730439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8147011340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000115 0.000006 Ang= -0.01 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319278 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080275 -0.000829032 -0.000299534 2 1 -0.000053112 0.000106328 0.000052073 3 6 0.000086557 0.000400823 0.000080909 4 1 0.000036384 -0.000106919 0.000024203 5 1 0.000110749 -0.000094098 0.000043010 6 6 0.000022214 0.000677197 0.000459467 7 1 -0.000051050 -0.000120731 -0.000093785 8 1 0.000086466 -0.000033889 -0.000050565 9 6 -0.000080402 -0.000829050 0.000299573 10 1 0.000053072 0.000106412 -0.000052276 11 6 -0.000022199 0.000678094 -0.000459378 12 1 -0.000086920 -0.000033991 0.000050461 13 1 0.000051494 -0.000120780 0.000093956 14 6 -0.000086295 0.000400774 -0.000081274 15 1 -0.000110866 -0.000094158 -0.000042699 16 1 -0.000036369 -0.000106979 -0.000024142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829050 RMS 0.000267657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555272 RMS 0.000106837 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06385 0.00795 0.01683 0.02327 0.02366 Eigenvalues --- 0.02835 0.03484 0.04512 0.05945 0.06105 Eigenvalues --- 0.06241 0.06381 0.07039 0.07061 0.07280 Eigenvalues --- 0.07672 0.07964 0.08035 0.08283 0.08539 Eigenvalues --- 0.09249 0.09681 0.11509 0.14561 0.14741 Eigenvalues --- 0.15026 0.16970 0.22075 0.36494 0.36495 Eigenvalues --- 0.36524 0.36531 0.36627 0.36630 0.36679 Eigenvalues --- 0.36684 0.36988 0.37007 0.41477 0.42982 Eigenvalues --- 0.50713 0.50892 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D36 D42 1 -0.58941 0.52909 0.13758 0.13750 -0.12366 D4 D8 D32 R2 R12 1 -0.12359 -0.12213 -0.12211 -0.11981 -0.11981 RFO step: Lambda0=9.858343314D-08 Lambda=-4.66299329D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123867 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00007 0.00000 -0.00020 -0.00020 2.03307 R2 2.62594 -0.00017 0.00000 -0.00034 -0.00034 2.62560 R3 2.62436 0.00056 0.00000 0.00090 0.00090 2.62526 R4 2.03307 0.00009 0.00000 0.00026 0.00026 2.03333 R5 2.02993 0.00003 0.00000 0.00010 0.00010 2.03002 R6 3.81535 0.00017 0.00000 0.00178 0.00178 3.81712 R7 2.03036 -0.00009 0.00000 -0.00030 -0.00030 2.03006 R8 2.03339 0.00002 0.00000 0.00003 0.00003 2.03342 R9 3.81293 0.00019 0.00000 0.00222 0.00222 3.81515 R10 2.03327 -0.00007 0.00000 -0.00020 -0.00020 2.03307 R11 2.62436 0.00056 0.00000 0.00090 0.00090 2.62526 R12 2.62594 -0.00017 0.00000 -0.00034 -0.00034 2.62560 R13 2.03339 0.00002 0.00000 0.00003 0.00003 2.03342 R14 2.03036 -0.00009 0.00000 -0.00030 -0.00030 2.03006 R15 2.02993 0.00003 0.00000 0.00010 0.00010 2.03002 R16 2.03307 0.00009 0.00000 0.00026 0.00026 2.03333 A1 2.06173 0.00013 0.00000 0.00076 0.00076 2.06249 A2 2.06360 -0.00013 0.00000 -0.00079 -0.00079 2.06282 A3 2.10317 0.00001 0.00000 0.00009 0.00009 2.10326 A4 2.07680 -0.00001 0.00000 -0.00001 -0.00001 2.07678 A5 2.07433 0.00002 0.00000 0.00032 0.00032 2.07465 A6 1.77778 0.00003 0.00000 0.00003 0.00003 1.77781 A7 1.98737 -0.00005 0.00000 -0.00090 -0.00091 1.98646 A8 1.75561 -0.00001 0.00000 -0.00004 -0.00004 1.75557 A9 1.68240 0.00005 0.00000 0.00108 0.00108 1.68348 A10 2.07513 -0.00003 0.00000 -0.00029 -0.00029 2.07485 A11 2.07721 -0.00001 0.00000 -0.00039 -0.00039 2.07681 A12 1.77926 -0.00009 0.00000 -0.00080 -0.00080 1.77846 A13 1.98497 0.00005 0.00000 0.00089 0.00089 1.98586 A14 1.68377 0.00004 0.00000 -0.00009 -0.00009 1.68367 A15 1.75476 0.00004 0.00000 0.00060 0.00060 1.75536 A16 2.06361 -0.00013 0.00000 -0.00079 -0.00079 2.06282 A17 2.06173 0.00013 0.00000 0.00076 0.00076 2.06249 A18 2.10317 0.00001 0.00000 0.00009 0.00009 2.10326 A19 1.77926 -0.00009 0.00000 -0.00080 -0.00080 1.77846 A20 1.75475 0.00004 0.00000 0.00061 0.00061 1.75536 A21 1.68377 0.00004 0.00000 -0.00010 -0.00010 1.68367 A22 2.07721 -0.00001 0.00000 -0.00039 -0.00039 2.07682 A23 2.07513 -0.00003 0.00000 -0.00029 -0.00029 2.07484 A24 1.98497 0.00005 0.00000 0.00089 0.00089 1.98586 A25 1.77778 0.00003 0.00000 0.00003 0.00003 1.77781 A26 1.68240 0.00005 0.00000 0.00108 0.00108 1.68349 A27 1.75561 -0.00001 0.00000 -0.00004 -0.00004 1.75557 A28 2.07433 0.00002 0.00000 0.00032 0.00032 2.07465 A29 2.07680 -0.00001 0.00000 -0.00002 -0.00002 2.07678 A30 1.98737 -0.00005 0.00000 -0.00090 -0.00090 1.98646 D1 0.31565 0.00002 0.00000 0.00006 0.00006 0.31572 D2 2.87169 -0.00008 0.00000 -0.00133 -0.00133 2.87037 D3 -1.59254 0.00001 0.00000 0.00010 0.00010 -1.59244 D4 3.10200 0.00002 0.00000 0.00010 0.00010 3.10210 D5 -0.62514 -0.00008 0.00000 -0.00129 -0.00129 -0.62643 D6 1.19381 0.00001 0.00000 0.00014 0.00014 1.19394 D7 -2.86780 -0.00005 0.00000 -0.00167 -0.00167 -2.86947 D8 -0.31471 -0.00002 0.00000 -0.00100 -0.00100 -0.31571 D9 1.59359 -0.00003 0.00000 -0.00096 -0.00096 1.59264 D10 0.62941 -0.00010 0.00000 -0.00202 -0.00202 0.62739 D11 -3.10069 -0.00008 0.00000 -0.00134 -0.00134 -3.10203 D12 -1.19238 -0.00009 0.00000 -0.00130 -0.00130 -1.19368 D13 -0.96033 -0.00004 0.00000 0.00095 0.00095 -0.95938 D14 1.15692 0.00000 0.00000 0.00164 0.00164 1.15856 D15 -3.10524 -0.00004 0.00000 0.00097 0.00097 -3.10427 D16 -3.10524 -0.00004 0.00000 0.00097 0.00097 -3.10427 D17 -0.98799 0.00001 0.00000 0.00166 0.00166 -0.98633 D18 1.03303 -0.00004 0.00000 0.00099 0.00099 1.03402 D19 1.15693 0.00000 0.00000 0.00163 0.00163 1.15856 D20 -3.00900 0.00005 0.00000 0.00232 0.00232 -3.00668 D21 -0.98799 0.00001 0.00000 0.00166 0.00166 -0.98633 D22 0.95716 -0.00002 0.00000 0.00137 0.00137 0.95853 D23 3.10273 -0.00005 0.00000 0.00089 0.00089 3.10361 D24 -1.16177 0.00003 0.00000 0.00192 0.00192 -1.15985 D25 -1.16176 0.00003 0.00000 0.00191 0.00191 -1.15985 D26 0.98380 0.00000 0.00000 0.00143 0.00143 0.98523 D27 3.00250 0.00007 0.00000 0.00246 0.00246 3.00496 D28 3.10273 -0.00005 0.00000 0.00088 0.00088 3.10361 D29 -1.03489 -0.00008 0.00000 0.00040 0.00040 -1.03449 D30 0.98380 0.00000 0.00000 0.00143 0.00143 0.98523 D31 1.59359 -0.00003 0.00000 -0.00095 -0.00095 1.59264 D32 -0.31471 -0.00002 0.00000 -0.00099 -0.00099 -0.31571 D33 -2.86780 -0.00005 0.00000 -0.00167 -0.00167 -2.86947 D34 -1.19239 -0.00009 0.00000 -0.00130 -0.00130 -1.19369 D35 -3.10069 -0.00008 0.00000 -0.00134 -0.00134 -3.10203 D36 0.62941 -0.00010 0.00000 -0.00202 -0.00202 0.62739 D37 -1.59254 0.00001 0.00000 0.00009 0.00009 -1.59244 D38 2.87170 -0.00008 0.00000 -0.00133 -0.00133 2.87037 D39 0.31566 0.00002 0.00000 0.00005 0.00005 0.31571 D40 1.19381 0.00001 0.00000 0.00013 0.00013 1.19395 D41 -0.62514 -0.00008 0.00000 -0.00129 -0.00129 -0.62643 D42 3.10201 0.00002 0.00000 0.00010 0.00010 3.10210 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004260 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-2.282219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409121 -0.000317 -0.294300 2 1 0 1.789269 -0.000681 -1.300754 3 6 0 0.979712 -1.206574 0.245143 4 1 0 1.298337 -2.126024 -0.214034 5 1 0 0.838391 -1.278521 1.307617 6 6 0 0.979452 1.205925 0.244507 7 1 0 0.838909 1.278797 1.307042 8 1 0 1.297777 2.125302 -0.215139 9 6 0 -1.409108 -0.000182 0.294305 10 1 0 -1.789256 -0.000516 1.300759 11 6 0 -0.979323 1.206020 -0.244497 12 1 0 -1.297557 2.125427 0.215154 13 1 0 -0.838775 1.278884 -1.307032 14 6 0 -0.979817 -1.206478 -0.245146 15 1 0 -0.838504 -1.278432 -1.307620 16 1 0 -1.298530 -2.125900 0.214026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389405 2.121169 0.000000 4 H 2.130105 2.437018 1.075989 0.000000 5 H 2.127363 3.056246 1.074243 1.801453 0.000000 6 C 1.389225 2.121211 2.412499 3.378436 2.706024 7 H 2.127339 3.056280 2.706386 3.757333 2.557318 8 H 2.130005 2.437197 3.378524 4.251326 3.757104 9 C 2.879039 3.574049 2.676613 3.479636 2.777085 10 H 3.574048 4.424218 3.199388 4.042971 2.921964 11 C 2.676265 3.199517 3.146137 4.036234 3.447620 12 H 3.479143 4.043119 4.035974 4.999771 4.164446 13 H 2.777592 2.923002 3.448716 4.165968 4.023629 14 C 2.676614 3.199389 2.019935 2.456933 2.392100 15 H 2.777087 2.921966 2.392101 2.545670 3.106677 16 H 3.479636 4.042971 2.456931 2.631910 2.545667 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.076040 1.801157 0.000000 9 C 2.676264 2.777590 3.479144 0.000000 10 H 3.199516 2.923000 4.043120 1.075854 0.000000 11 C 2.018891 2.391346 2.455835 1.389225 2.121211 12 H 2.455833 2.544306 2.630763 2.130006 2.437199 13 H 2.391348 3.106124 2.544310 2.127338 3.056280 14 C 3.146138 3.448716 4.035975 1.389406 2.121169 15 H 3.447621 4.023629 4.164447 2.127363 3.056246 16 H 4.036234 4.165968 4.999771 2.130105 2.437018 11 12 13 14 15 11 C 0.000000 12 H 1.076040 0.000000 13 H 1.074264 1.801157 0.000000 14 C 2.412499 3.378525 2.706385 0.000000 15 H 2.706023 3.757103 2.557316 1.074243 0.000000 16 H 3.378436 4.251327 3.757332 1.075989 1.801453 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 -1.412572 0.000008 -0.277234 2 1 0 -1.804867 0.000358 -1.279016 3 6 0 -0.976724 1.206283 0.256979 4 1 0 -1.300922 2.125720 -0.198307 5 1 0 -0.822564 1.278233 1.317665 6 6 0 -0.976361 -1.206216 0.256332 7 1 0 -0.822972 -1.279084 1.317089 8 1 0 -1.300182 -2.125607 -0.199433 9 6 0 1.412571 0.000000 0.277235 10 1 0 1.804866 0.000348 1.279017 11 6 0 0.976355 -1.206221 -0.256332 12 1 0 1.300168 -2.125614 0.199432 13 1 0 0.822967 -1.279088 -1.317089 14 6 0 0.976731 1.206278 -0.256979 15 1 0 0.822572 1.278228 -1.317666 16 1 0 1.300933 2.125713 0.198307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906188 4.0354022 2.4719809 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7735750708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000148 -0.000003 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322038 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055782 -0.000283575 -0.000092105 2 1 -0.000011653 0.000016426 -0.000008838 3 6 0.000165052 0.000143770 0.000009212 4 1 -0.000011339 -0.000015164 0.000001532 5 1 -0.000038733 -0.000004037 -0.000001113 6 6 0.000021632 0.000210977 0.000128360 7 1 -0.000031278 -0.000045820 0.000003753 8 1 0.000012899 -0.000022639 -0.000006226 9 6 0.000055533 -0.000283751 0.000091992 10 1 0.000011740 0.000016440 0.000008885 11 6 -0.000021539 0.000211129 -0.000128407 12 1 -0.000013057 -0.000022716 0.000006219 13 1 0.000031423 -0.000045781 -0.000003734 14 6 -0.000164889 0.000144003 -0.000009075 15 1 0.000038775 -0.000004099 0.000001137 16 1 0.000011219 -0.000015164 -0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283751 RMS 0.000093030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159208 RMS 0.000034848 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05759 0.00886 0.01733 0.02327 0.02361 Eigenvalues --- 0.02631 0.03485 0.04514 0.05948 0.06100 Eigenvalues --- 0.06241 0.06275 0.06894 0.07042 0.07336 Eigenvalues --- 0.07480 0.07963 0.08029 0.08232 0.08547 Eigenvalues --- 0.09248 0.09802 0.11508 0.14568 0.14742 Eigenvalues --- 0.14926 0.16969 0.22075 0.36494 0.36497 Eigenvalues --- 0.36513 0.36530 0.36626 0.36629 0.36683 Eigenvalues --- 0.36684 0.36988 0.37010 0.41477 0.42449 Eigenvalues --- 0.50132 0.50893 Eigenvectors required to have negative eigenvalues: R9 R6 D8 D32 D42 1 -0.57816 0.54453 -0.13366 -0.13361 -0.12845 D4 D10 D36 A14 A21 1 -0.12833 0.12231 0.12220 0.11725 0.11716 RFO step: Lambda0=9.324823759D-08 Lambda=-8.59420934D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067646 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R2 2.62560 -0.00013 0.00000 -0.00019 -0.00019 2.62541 R3 2.62526 0.00016 0.00000 0.00011 0.00011 2.62536 R4 2.03333 0.00001 0.00000 0.00004 0.00004 2.03336 R5 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R6 3.81712 0.00003 0.00000 0.00057 0.00057 3.81770 R7 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03005 R8 2.03342 -0.00001 0.00000 -0.00007 -0.00007 2.03335 R9 3.81515 0.00002 0.00000 0.00205 0.00205 3.81720 R10 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R11 2.62526 0.00016 0.00000 0.00011 0.00011 2.62536 R12 2.62560 -0.00013 0.00000 -0.00019 -0.00019 2.62541 R13 2.03342 -0.00001 0.00000 -0.00007 -0.00007 2.03335 R14 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03005 R15 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R16 2.03333 0.00001 0.00000 0.00004 0.00004 2.03336 A1 2.06249 0.00003 0.00000 0.00033 0.00033 2.06282 A2 2.06282 -0.00002 0.00000 0.00002 0.00002 2.06283 A3 2.10326 0.00000 0.00000 -0.00015 -0.00015 2.10311 A4 2.07678 -0.00001 0.00000 0.00010 0.00010 2.07688 A5 2.07465 0.00002 0.00000 0.00019 0.00019 2.07484 A6 1.77781 0.00001 0.00000 -0.00009 -0.00009 1.77772 A7 1.98646 0.00000 0.00000 -0.00004 -0.00004 1.98643 A8 1.75557 -0.00001 0.00000 -0.00014 -0.00014 1.75543 A9 1.68348 -0.00003 0.00000 -0.00023 -0.00023 1.68325 A10 2.07485 -0.00001 0.00000 -0.00010 -0.00011 2.07474 A11 2.07681 0.00000 0.00000 0.00015 0.00015 2.07696 A12 1.77846 -0.00003 0.00000 -0.00077 -0.00077 1.77770 A13 1.98586 0.00002 0.00000 0.00061 0.00061 1.98647 A14 1.68367 0.00001 0.00000 -0.00040 -0.00040 1.68327 A15 1.75536 0.00001 0.00000 0.00004 0.00004 1.75540 A16 2.06282 -0.00002 0.00000 0.00002 0.00002 2.06284 A17 2.06249 0.00003 0.00000 0.00033 0.00033 2.06282 A18 2.10326 0.00000 0.00000 -0.00015 -0.00015 2.10311 A19 1.77846 -0.00003 0.00000 -0.00077 -0.00077 1.77770 A20 1.75536 0.00001 0.00000 0.00004 0.00004 1.75540 A21 1.68367 0.00001 0.00000 -0.00040 -0.00040 1.68327 A22 2.07682 0.00000 0.00000 0.00015 0.00015 2.07696 A23 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A24 1.98586 0.00002 0.00000 0.00061 0.00061 1.98647 A25 1.77781 0.00001 0.00000 -0.00009 -0.00009 1.77772 A26 1.68349 -0.00003 0.00000 -0.00023 -0.00023 1.68326 A27 1.75557 -0.00001 0.00000 -0.00014 -0.00014 1.75543 A28 2.07465 0.00002 0.00000 0.00019 0.00019 2.07484 A29 2.07678 -0.00001 0.00000 0.00010 0.00010 2.07688 A30 1.98646 0.00000 0.00000 -0.00004 -0.00004 1.98643 D1 0.31572 -0.00001 0.00000 -0.00019 -0.00019 0.31553 D2 2.87037 0.00001 0.00000 0.00027 0.00027 2.87063 D3 -1.59244 -0.00001 0.00000 0.00000 0.00000 -1.59244 D4 3.10210 0.00000 0.00000 0.00044 0.00044 3.10255 D5 -0.62643 0.00003 0.00000 0.00090 0.00090 -0.62553 D6 1.19394 0.00000 0.00000 0.00064 0.00064 1.19458 D7 -2.86947 -0.00002 0.00000 -0.00149 -0.00149 -2.87096 D8 -0.31571 0.00000 0.00000 -0.00009 -0.00009 -0.31580 D9 1.59264 -0.00001 0.00000 -0.00049 -0.00049 1.59215 D10 0.62739 -0.00004 0.00000 -0.00218 -0.00218 0.62521 D11 -3.10203 -0.00002 0.00000 -0.00079 -0.00079 -3.10282 D12 -1.19368 -0.00004 0.00000 -0.00118 -0.00118 -1.19487 D13 -0.95938 -0.00002 0.00000 0.00020 0.00020 -0.95918 D14 1.15856 -0.00001 0.00000 0.00031 0.00031 1.15887 D15 -3.10427 -0.00002 0.00000 0.00018 0.00018 -3.10409 D16 -3.10427 -0.00002 0.00000 0.00018 0.00018 -3.10409 D17 -0.98633 0.00000 0.00000 0.00029 0.00029 -0.98604 D18 1.03402 -0.00001 0.00000 0.00016 0.00016 1.03418 D19 1.15856 -0.00001 0.00000 0.00031 0.00031 1.15887 D20 -3.00668 0.00001 0.00000 0.00042 0.00042 -3.00627 D21 -0.98633 0.00000 0.00000 0.00029 0.00029 -0.98604 D22 0.95853 0.00000 0.00000 0.00122 0.00122 0.95976 D23 3.10361 -0.00001 0.00000 0.00112 0.00112 3.10473 D24 -1.15985 0.00001 0.00000 0.00166 0.00166 -1.15819 D25 -1.15985 0.00001 0.00000 0.00166 0.00166 -1.15819 D26 0.98523 0.00000 0.00000 0.00156 0.00156 0.98679 D27 3.00496 0.00003 0.00000 0.00210 0.00210 3.00706 D28 3.10361 -0.00001 0.00000 0.00112 0.00112 3.10473 D29 -1.03449 -0.00002 0.00000 0.00102 0.00102 -1.03347 D30 0.98523 0.00000 0.00000 0.00156 0.00156 0.98679 D31 1.59264 -0.00001 0.00000 -0.00049 -0.00049 1.59215 D32 -0.31571 0.00000 0.00000 -0.00009 -0.00009 -0.31580 D33 -2.86947 -0.00002 0.00000 -0.00149 -0.00149 -2.87096 D34 -1.19369 -0.00004 0.00000 -0.00118 -0.00118 -1.19487 D35 -3.10203 -0.00002 0.00000 -0.00079 -0.00079 -3.10282 D36 0.62739 -0.00004 0.00000 -0.00218 -0.00218 0.62521 D37 -1.59244 -0.00001 0.00000 0.00000 0.00000 -1.59244 D38 2.87037 0.00001 0.00000 0.00027 0.00027 2.87063 D39 0.31571 -0.00001 0.00000 -0.00019 -0.00019 0.31553 D40 1.19395 0.00000 0.00000 0.00063 0.00063 1.19458 D41 -0.62643 0.00003 0.00000 0.00090 0.00090 -0.62553 D42 3.10210 0.00000 0.00000 0.00044 0.00044 3.10254 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002329 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-3.829943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408998 -0.000185 -0.294591 2 1 0 1.788844 -0.000079 -1.301167 3 6 0 0.979936 -1.206441 0.244871 4 1 0 1.298296 -2.125891 -0.214535 5 1 0 0.838708 -1.278611 1.307355 6 6 0 0.979863 1.205917 0.245103 7 1 0 0.838372 1.277674 1.307578 8 1 0 1.298320 2.125522 -0.213906 9 6 0 -1.408986 -0.000050 0.294595 10 1 0 -1.788832 0.000087 1.301171 11 6 0 -0.979734 1.206013 -0.245092 12 1 0 -1.298102 2.125646 0.213922 13 1 0 -0.838236 1.277762 -1.307567 14 6 0 -0.980041 -1.206345 -0.244874 15 1 0 -0.838820 -1.278523 -1.307358 16 1 0 -1.298489 -2.125767 0.214527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121291 0.000000 4 H 2.130092 2.437311 1.076009 0.000000 5 H 2.127401 3.056434 1.074256 1.801458 0.000000 6 C 1.389283 2.121279 2.412358 3.378403 2.705768 7 H 2.127318 3.056402 2.705589 3.756675 2.556285 8 H 2.130115 2.437402 3.378435 4.251413 3.756807 9 C 2.878919 3.573873 2.676715 3.479624 2.777144 10 H 3.573874 4.424017 3.199618 4.043204 2.922170 11 C 2.676454 3.199214 3.146475 4.036327 3.448214 12 H 3.479387 4.042701 4.036486 5.000043 4.165396 13 H 2.776568 2.921381 3.447764 4.164654 4.023059 14 C 2.676715 3.199618 2.020238 2.457092 2.392172 15 H 2.777145 2.922170 2.392172 2.545498 3.106578 16 H 3.479624 4.043204 2.457092 2.631992 2.545497 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.076001 1.801475 0.000000 9 C 2.676454 2.776568 3.479387 0.000000 10 H 3.199215 2.921382 4.042702 1.075861 0.000000 11 C 2.019978 2.391951 2.456827 1.389283 2.121279 12 H 2.456827 2.545518 2.631433 2.130115 2.437402 13 H 2.391951 3.106445 2.545518 2.127318 3.056403 14 C 3.146475 3.447765 4.036487 1.389305 2.121291 15 H 3.448215 4.023059 4.165396 2.127401 3.056434 16 H 4.036327 4.164654 5.000042 2.130092 2.437310 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074254 1.801475 0.000000 14 C 2.412358 3.378435 2.705589 0.000000 15 H 2.705769 3.756807 2.556285 1.074256 0.000000 16 H 3.378403 4.251413 3.756675 1.076009 1.801459 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 -1.412439 -0.000071 -0.277595 2 1 0 -1.804386 -0.000192 -1.279520 3 6 0 -0.976966 1.206204 0.256663 4 1 0 -1.300881 2.125641 -0.198871 5 1 0 -0.822949 1.278378 1.317368 6 6 0 -0.976775 -1.206153 0.256885 7 1 0 -0.822490 -1.277907 1.317578 8 1 0 -1.300696 -2.125773 -0.198256 9 6 0 1.412439 -0.000074 0.277595 10 1 0 1.804386 -0.000196 1.279520 11 6 0 0.976773 -1.206156 -0.256885 12 1 0 1.300692 -2.125775 0.198256 13 1 0 0.822487 -1.277908 -1.317578 14 6 0 0.976968 1.206202 -0.256663 15 1 0 0.822953 1.278376 -1.317368 16 1 0 1.300885 2.125637 0.198871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906971 4.0343935 2.4718876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7656963566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000043 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322444 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007115 -0.000045178 0.000013835 2 1 -0.000005893 0.000000150 0.000008182 3 6 0.000054589 0.000006289 -0.000012497 4 1 -0.000012836 -0.000000263 0.000005962 5 1 -0.000008233 0.000014654 -0.000012101 6 6 0.000013538 0.000024445 0.000012551 7 1 0.000008375 -0.000002093 -0.000007498 8 1 -0.000005633 0.000001989 0.000003918 9 6 0.000006994 -0.000045129 -0.000013873 10 1 0.000005959 0.000000177 -0.000008176 11 6 -0.000013510 0.000024471 -0.000012551 12 1 0.000005621 0.000002024 -0.000003917 13 1 -0.000008389 -0.000002099 0.000007528 14 6 -0.000054537 0.000006215 0.000012505 15 1 0.000008265 0.000014654 0.000012130 16 1 0.000012806 -0.000000308 -0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054589 RMS 0.000017447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029340 RMS 0.000008008 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06194 0.00981 0.01614 0.02327 0.02363 Eigenvalues --- 0.02478 0.03485 0.04515 0.05949 0.06099 Eigenvalues --- 0.06241 0.06409 0.06904 0.07046 0.07304 Eigenvalues --- 0.07479 0.07963 0.08025 0.08226 0.08548 Eigenvalues --- 0.09244 0.09730 0.11505 0.14612 0.14744 Eigenvalues --- 0.14924 0.16965 0.22074 0.36494 0.36494 Eigenvalues --- 0.36517 0.36530 0.36628 0.36632 0.36680 Eigenvalues --- 0.36684 0.36988 0.37014 0.41476 0.42482 Eigenvalues --- 0.50268 0.50894 Eigenvectors required to have negative eigenvalues: R9 R6 D8 D32 R12 1 -0.57701 0.54980 -0.12773 -0.12771 -0.12306 R2 D42 D4 A14 A21 1 -0.12305 -0.12218 -0.12209 0.11314 0.11302 RFO step: Lambda0=4.598619947D-09 Lambda=-5.04081025D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010076 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R2 2.62541 -0.00003 0.00000 -0.00003 -0.00003 2.62538 R3 2.62536 0.00002 0.00000 -0.00004 -0.00004 2.62533 R4 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R5 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R6 3.81770 0.00002 0.00000 0.00038 0.00038 3.81808 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R8 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R9 3.81720 0.00002 0.00000 0.00069 0.00069 3.81790 R10 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R11 2.62536 0.00002 0.00000 -0.00004 -0.00004 2.62533 R12 2.62541 -0.00003 0.00000 -0.00003 -0.00003 2.62538 R13 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R14 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R16 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 A1 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06280 A2 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 A3 2.10311 0.00001 0.00000 0.00005 0.00005 2.10316 A4 2.07688 0.00001 0.00000 0.00014 0.00014 2.07702 A5 2.07484 0.00000 0.00000 -0.00008 -0.00008 2.07476 A6 1.77772 0.00000 0.00000 -0.00004 -0.00004 1.77768 A7 1.98643 0.00000 0.00000 0.00006 0.00006 1.98649 A8 1.75543 -0.00001 0.00000 -0.00009 -0.00009 1.75534 A9 1.68325 -0.00001 0.00000 -0.00008 -0.00008 1.68317 A10 2.07474 -0.00001 0.00000 -0.00005 -0.00005 2.07470 A11 2.07696 0.00001 0.00000 0.00014 0.00014 2.07710 A12 1.77770 -0.00001 0.00000 -0.00009 -0.00009 1.77760 A13 1.98647 0.00000 0.00000 0.00003 0.00003 1.98650 A14 1.68327 0.00001 0.00000 -0.00007 -0.00007 1.68320 A15 1.75540 0.00000 0.00000 -0.00007 -0.00007 1.75533 A16 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A17 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06280 A18 2.10311 0.00001 0.00000 0.00005 0.00005 2.10316 A19 1.77770 -0.00001 0.00000 -0.00009 -0.00009 1.77760 A20 1.75540 0.00000 0.00000 -0.00007 -0.00007 1.75533 A21 1.68327 0.00001 0.00000 -0.00007 -0.00007 1.68320 A22 2.07696 0.00001 0.00000 0.00014 0.00014 2.07710 A23 2.07474 -0.00001 0.00000 -0.00005 -0.00005 2.07470 A24 1.98647 0.00000 0.00000 0.00003 0.00003 1.98650 A25 1.77772 0.00000 0.00000 -0.00004 -0.00004 1.77768 A26 1.68326 -0.00001 0.00000 -0.00008 -0.00008 1.68317 A27 1.75543 -0.00001 0.00000 -0.00009 -0.00009 1.75534 A28 2.07484 0.00000 0.00000 -0.00008 -0.00008 2.07476 A29 2.07688 0.00001 0.00000 0.00014 0.00014 2.07702 A30 1.98643 0.00000 0.00000 0.00006 0.00006 1.98649 D1 0.31553 0.00000 0.00000 -0.00002 -0.00002 0.31551 D2 2.87063 0.00001 0.00000 0.00021 0.00021 2.87084 D3 -1.59244 0.00000 0.00000 0.00005 0.00005 -1.59238 D4 3.10255 -0.00001 0.00000 0.00006 0.00006 3.10260 D5 -0.62553 0.00001 0.00000 0.00029 0.00029 -0.62524 D6 1.19458 0.00000 0.00000 0.00013 0.00013 1.19471 D7 -2.87096 0.00000 0.00000 -0.00016 -0.00016 -2.87112 D8 -0.31580 0.00000 0.00000 0.00008 0.00008 -0.31572 D9 1.59215 0.00000 0.00000 -0.00001 -0.00001 1.59214 D10 0.62521 0.00000 0.00000 -0.00024 -0.00024 0.62497 D11 -3.10282 0.00000 0.00000 0.00001 0.00001 -3.10281 D12 -1.19487 0.00000 0.00000 -0.00008 -0.00008 -1.19495 D13 -0.95918 0.00000 0.00000 -0.00002 -0.00002 -0.95921 D14 1.15887 0.00000 0.00000 -0.00015 -0.00015 1.15872 D15 -3.10409 0.00000 0.00000 -0.00013 -0.00013 -3.10422 D16 -3.10409 0.00000 0.00000 -0.00013 -0.00013 -3.10422 D17 -0.98604 -0.00001 0.00000 -0.00025 -0.00025 -0.98629 D18 1.03418 -0.00001 0.00000 -0.00023 -0.00023 1.03395 D19 1.15887 0.00000 0.00000 -0.00015 -0.00015 1.15872 D20 -3.00627 -0.00001 0.00000 -0.00028 -0.00028 -3.00654 D21 -0.98604 -0.00001 0.00000 -0.00025 -0.00025 -0.98629 D22 0.95976 -0.00001 0.00000 -0.00002 -0.00002 0.95973 D23 3.10473 0.00000 0.00000 0.00007 0.00007 3.10481 D24 -1.15819 0.00000 0.00000 0.00007 0.00007 -1.15812 D25 -1.15819 0.00000 0.00000 0.00007 0.00007 -1.15812 D26 0.98679 0.00000 0.00000 0.00017 0.00017 0.98696 D27 3.00706 0.00000 0.00000 0.00016 0.00016 3.00722 D28 3.10473 0.00000 0.00000 0.00007 0.00007 3.10481 D29 -1.03347 0.00000 0.00000 0.00017 0.00017 -1.03330 D30 0.98679 0.00000 0.00000 0.00016 0.00016 0.98696 D31 1.59215 0.00000 0.00000 -0.00001 -0.00001 1.59214 D32 -0.31580 0.00000 0.00000 0.00008 0.00008 -0.31572 D33 -2.87096 0.00000 0.00000 -0.00016 -0.00016 -2.87112 D34 -1.19487 0.00000 0.00000 -0.00008 -0.00008 -1.19495 D35 -3.10282 0.00000 0.00000 0.00001 0.00001 -3.10281 D36 0.62521 0.00000 0.00000 -0.00024 -0.00024 0.62497 D37 -1.59244 0.00000 0.00000 0.00006 0.00006 -1.59238 D38 2.87063 0.00001 0.00000 0.00021 0.00021 2.87084 D39 0.31553 0.00000 0.00000 -0.00002 -0.00002 0.31551 D40 1.19458 0.00000 0.00000 0.00013 0.00013 1.19471 D41 -0.62553 0.00001 0.00000 0.00029 0.00029 -0.62524 D42 3.10254 -0.00001 0.00000 0.00006 0.00006 3.10260 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.290459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1917 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4993 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9965 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8797 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8557 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8138 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5786 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4434 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8739 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0011 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8545 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4442 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5769 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1917 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4993 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8545 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5769 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4442 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0011 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8739 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8557 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4434 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5786 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8797 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.9965 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0784 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4752 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.24 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7628 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8404 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4444 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4938 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0941 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2233 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.822 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7783 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.461 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.957 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3983 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8514 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8515 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4961 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2542 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3983 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.2463 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4961 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9899 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8882 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3593 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3592 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.539 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2916 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8882 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2136 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.539 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2233 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.094 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4938 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.461 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7783 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8219 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2401 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4751 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0783 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4444 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8404 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408998 -0.000185 -0.294591 2 1 0 1.788844 -0.000079 -1.301167 3 6 0 0.979936 -1.206441 0.244871 4 1 0 1.298296 -2.125891 -0.214535 5 1 0 0.838708 -1.278611 1.307355 6 6 0 0.979863 1.205917 0.245103 7 1 0 0.838372 1.277674 1.307578 8 1 0 1.298320 2.125522 -0.213906 9 6 0 -1.408986 -0.000050 0.294595 10 1 0 -1.788832 0.000087 1.301171 11 6 0 -0.979734 1.206013 -0.245092 12 1 0 -1.298102 2.125646 0.213922 13 1 0 -0.838236 1.277762 -1.307567 14 6 0 -0.980041 -1.206345 -0.244874 15 1 0 -0.838820 -1.278523 -1.307358 16 1 0 -1.298489 -2.125767 0.214527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121291 0.000000 4 H 2.130092 2.437311 1.076009 0.000000 5 H 2.127401 3.056434 1.074256 1.801458 0.000000 6 C 1.389283 2.121279 2.412358 3.378403 2.705768 7 H 2.127318 3.056402 2.705589 3.756675 2.556285 8 H 2.130115 2.437402 3.378435 4.251413 3.756807 9 C 2.878919 3.573873 2.676715 3.479624 2.777144 10 H 3.573874 4.424017 3.199618 4.043204 2.922170 11 C 2.676454 3.199214 3.146475 4.036327 3.448214 12 H 3.479387 4.042701 4.036486 5.000043 4.165396 13 H 2.776568 2.921381 3.447764 4.164654 4.023059 14 C 2.676715 3.199618 2.020238 2.457092 2.392172 15 H 2.777145 2.922170 2.392172 2.545498 3.106578 16 H 3.479624 4.043204 2.457092 2.631992 2.545497 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.076001 1.801475 0.000000 9 C 2.676454 2.776568 3.479387 0.000000 10 H 3.199215 2.921382 4.042702 1.075861 0.000000 11 C 2.019978 2.391951 2.456827 1.389283 2.121279 12 H 2.456827 2.545518 2.631433 2.130115 2.437402 13 H 2.391951 3.106445 2.545518 2.127318 3.056403 14 C 3.146475 3.447765 4.036487 1.389305 2.121291 15 H 3.448215 4.023059 4.165396 2.127401 3.056434 16 H 4.036327 4.164654 5.000042 2.130092 2.437310 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074254 1.801475 0.000000 14 C 2.412358 3.378435 2.705589 0.000000 15 H 2.705769 3.756807 2.556285 1.074256 0.000000 16 H 3.378403 4.251413 3.756675 1.076009 1.801459 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 -1.412439 -0.000071 -0.277595 2 1 0 -1.804386 -0.000192 -1.279520 3 6 0 -0.976966 1.206204 0.256663 4 1 0 -1.300881 2.125641 -0.198871 5 1 0 -0.822949 1.278378 1.317368 6 6 0 -0.976775 -1.206153 0.256885 7 1 0 -0.822490 -1.277907 1.317578 8 1 0 -1.300696 -2.125773 -0.198256 9 6 0 1.412439 -0.000074 0.277595 10 1 0 1.804386 -0.000196 1.279520 11 6 0 0.976773 -1.206156 -0.256885 12 1 0 1.300692 -2.125775 0.198256 13 1 0 0.822487 -1.277908 -1.317578 14 6 0 0.976968 1.206202 -0.256663 15 1 0 0.822953 1.278376 -1.317368 16 1 0 1.300885 2.125637 0.198871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906971 4.0343935 2.4718876 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63080 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47900 -0.33719 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20688 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34115 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57353 0.88000 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12132 1.14701 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45968 1.48844 1.61267 1.62727 1.67694 Alpha virt. eigenvalues -- 1.77728 1.95863 2.00064 2.28244 2.30820 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303833 0.407698 0.438482 -0.044494 -0.049708 0.438383 2 H 0.407698 0.468732 -0.042376 -0.002380 0.002273 -0.042383 3 C 0.438482 -0.042376 5.373200 0.387634 0.397082 -0.112862 4 H -0.044494 -0.002380 0.387634 0.471797 -0.024084 0.003387 5 H -0.049708 0.002273 0.397082 -0.024084 0.474392 0.000553 6 C 0.438383 -0.042383 -0.112862 0.003387 0.000553 5.373364 7 H -0.049718 0.002274 0.000555 -0.000042 0.001854 0.397084 8 H -0.044483 -0.002379 0.003386 -0.000062 -0.000042 0.387637 9 C -0.052693 0.000010 -0.055826 0.001084 -0.006390 -0.055874 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000216 11 C -0.055874 0.000216 -0.018447 0.000187 0.000460 0.093348 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010562 13 H -0.006396 0.000398 0.000461 -0.000011 -0.000005 -0.021034 14 C -0.055826 0.000218 0.093278 -0.010546 -0.021014 -0.018447 15 H -0.006390 0.000397 -0.021014 -0.000563 0.000959 0.000460 16 H 0.001084 -0.000016 -0.010546 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049718 -0.044483 -0.052693 0.000010 -0.055874 0.001085 2 H 0.002274 -0.002379 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003386 -0.055826 0.000218 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006390 0.000397 0.000460 -0.000011 6 C 0.397084 0.387637 -0.055874 0.000216 0.093348 -0.010562 7 H 0.474399 -0.024074 -0.006396 0.000398 -0.021034 -0.000563 8 H -0.024074 0.471763 0.001085 -0.000016 -0.010562 -0.000293 9 C -0.006396 0.001085 5.303833 0.407698 0.438383 -0.044483 10 H 0.000398 -0.000016 0.407698 0.468732 -0.042383 -0.002379 11 C -0.021034 -0.010562 0.438383 -0.042383 5.373364 0.387637 12 H -0.000563 -0.000293 -0.044483 -0.002379 0.387637 0.471763 13 H 0.000960 -0.000563 -0.049718 0.002274 0.397084 -0.024074 14 C 0.000461 0.000187 0.438482 -0.042376 -0.112863 0.003386 15 H -0.000005 -0.000011 -0.049708 0.002273 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044494 -0.002380 0.003387 -0.000062 13 14 15 16 1 C -0.006396 -0.055826 -0.006390 0.001084 2 H 0.000398 0.000218 0.000397 -0.000016 3 C 0.000461 0.093278 -0.021014 -0.010546 4 H -0.000011 -0.010546 -0.000563 -0.000292 5 H -0.000005 -0.021014 0.000959 -0.000563 6 C -0.021034 -0.018447 0.000460 0.000187 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049718 0.438482 -0.049708 -0.044494 10 H 0.002274 -0.042376 0.002273 -0.002380 11 C 0.397084 -0.112863 0.000553 0.003387 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474399 0.000555 0.001854 -0.000042 14 C 0.000555 5.373200 0.397082 0.387634 15 H 0.001854 0.397082 0.474392 -0.024084 16 H -0.000042 0.387634 -0.024084 0.471797 Mulliken charges: 1 1 C -0.224994 2 H 0.207329 3 C -0.433411 4 H 0.218402 5 H 0.223845 6 C -0.433456 7 H 0.223857 8 H 0.218427 9 C -0.224994 10 H 0.207329 11 C -0.433456 12 H 0.218427 13 H 0.223857 14 C -0.433411 15 H 0.223845 16 H 0.218402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017664 3 C 0.008836 6 C 0.008828 9 C -0.017664 11 C 0.008828 14 C 0.008836 Electronic spatial extent (au): = 569.8508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6429 ZZ= -36.8768 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3219 ZZ= 2.0879 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0016 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5798 YYYY= -308.2375 ZZZZ= -86.4951 XXXY= 0.0001 XXXZ= 13.2395 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6543 ZZZY= 0.0000 XXYY= -111.4723 XXZZ= -73.4536 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= 4.0249 ZZXY= 0.0000 N-N= 2.317656963566D+02 E-N=-1.001872207853D+03 KE= 2.312267484645D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C6H10|JO1213|07-Dec-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Ti tle Card Required||0,1|C,1.4089981848,-0.0001847453,-0.2945911948|H,1. 7888435589,-0.0000788386,-1.3011669867|C,0.9799363989,-1.2064411308,0. 2448708777|H,1.2982956056,-2.1258911568,-0.2145347196|H,0.8387083834,- 1.2786109522,1.307354965|C,0.9798628444,1.2059167503,0.2451025028|H,0. 838372423,1.2776735828,1.3075777784|H,1.2983196654,2.1255220388,-0.213 9063185|C,-1.408985905,-0.0000501672,0.2945951154|H,-1.7888321828,0.00 00867409,1.3011705756|C,-0.9797339747,1.2060127446,-0.2450919861|H,-1. 2981019304,2.1256462391,0.2139218659|H,-0.838236387,1.2777617348,-1.30 75668756|C,-0.9800410146,-1.2063449755,-0.2448737177|H,-0.8388204141,- 1.2785228401,-1.307358269|H,-1.2984888558,-2.1257665198,0.2145273671|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.043e-009|RMS F=1.745e-005|Dipole=-0.0000005,0.0000973,0.|Quadrupole=-4.0575422,2.46 97312,1.5878111,0.0003197,-1.4386585,0.0000715|PG=C01 [X(C6H10)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:58:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4089981848,-0.0001847453,-0.2945911948 H,0,1.7888435589,-0.0000788386,-1.3011669867 C,0,0.9799363989,-1.2064411308,0.2448708777 H,0,1.2982956056,-2.1258911568,-0.2145347196 H,0,0.8387083834,-1.2786109522,1.307354965 C,0,0.9798628444,1.2059167503,0.2451025028 H,0,0.838372423,1.2776735828,1.3075777784 H,0,1.2983196654,2.1255220388,-0.2139063185 C,0,-1.408985905,-0.0000501672,0.2945951154 H,0,-1.7888321828,0.0000867409,1.3011705756 C,0,-0.9797339747,1.2060127446,-0.2450919861 H,0,-1.2981019304,2.1256462391,0.2139218659 H,0,-0.838236387,1.2777617348,-1.3075668756 C,0,-0.9800410146,-1.2063449755,-0.2448737177 H,0,-0.8388204141,-1.2785228401,-1.307358269 H,0,-1.2984888558,-2.1257665198,0.2145273671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.02 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.191 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1917 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4993 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9965 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8797 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8557 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8138 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5786 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4434 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8739 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0011 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8545 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4442 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5769 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1917 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.191 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4993 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8545 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5769 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4442 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0011 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8739 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8557 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4434 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5786 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8797 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.9965 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8138 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0784 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4752 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.24 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7628 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8404 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4444 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4938 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0941 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2233 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.822 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7783 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.461 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.957 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3983 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8514 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8515 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.4961 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2542 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.3983 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.2463 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.4961 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9899 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8882 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.3593 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.3592 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.539 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.2916 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8882 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2136 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.539 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2233 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.094 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4938 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.461 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7783 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8219 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2401 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4751 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0783 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4444 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8404 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7627 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408998 -0.000185 -0.294591 2 1 0 1.788844 -0.000079 -1.301167 3 6 0 0.979936 -1.206441 0.244871 4 1 0 1.298296 -2.125891 -0.214535 5 1 0 0.838708 -1.278611 1.307355 6 6 0 0.979863 1.205917 0.245103 7 1 0 0.838372 1.277674 1.307578 8 1 0 1.298320 2.125522 -0.213906 9 6 0 -1.408986 -0.000050 0.294595 10 1 0 -1.788832 0.000087 1.301171 11 6 0 -0.979734 1.206013 -0.245092 12 1 0 -1.298102 2.125646 0.213922 13 1 0 -0.838236 1.277762 -1.307567 14 6 0 -0.980041 -1.206345 -0.244874 15 1 0 -0.838820 -1.278523 -1.307358 16 1 0 -1.298489 -2.125767 0.214527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389305 2.121291 0.000000 4 H 2.130092 2.437311 1.076009 0.000000 5 H 2.127401 3.056434 1.074256 1.801458 0.000000 6 C 1.389283 2.121279 2.412358 3.378403 2.705768 7 H 2.127318 3.056402 2.705589 3.756675 2.556285 8 H 2.130115 2.437402 3.378435 4.251413 3.756807 9 C 2.878919 3.573873 2.676715 3.479624 2.777144 10 H 3.573874 4.424017 3.199618 4.043204 2.922170 11 C 2.676454 3.199214 3.146475 4.036327 3.448214 12 H 3.479387 4.042701 4.036486 5.000043 4.165396 13 H 2.776568 2.921381 3.447764 4.164654 4.023059 14 C 2.676715 3.199618 2.020238 2.457092 2.392172 15 H 2.777145 2.922170 2.392172 2.545498 3.106578 16 H 3.479624 4.043204 2.457092 2.631992 2.545497 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.076001 1.801475 0.000000 9 C 2.676454 2.776568 3.479387 0.000000 10 H 3.199215 2.921382 4.042702 1.075861 0.000000 11 C 2.019978 2.391951 2.456827 1.389283 2.121279 12 H 2.456827 2.545518 2.631433 2.130115 2.437402 13 H 2.391951 3.106445 2.545518 2.127318 3.056403 14 C 3.146475 3.447765 4.036487 1.389305 2.121291 15 H 3.448215 4.023059 4.165396 2.127401 3.056434 16 H 4.036327 4.164654 5.000042 2.130092 2.437310 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074254 1.801475 0.000000 14 C 2.412358 3.378435 2.705589 0.000000 15 H 2.705769 3.756807 2.556285 1.074256 0.000000 16 H 3.378403 4.251413 3.756675 1.076009 1.801459 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 -1.412439 -0.000071 -0.277595 2 1 0 -1.804386 -0.000192 -1.279520 3 6 0 -0.976966 1.206204 0.256663 4 1 0 -1.300881 2.125641 -0.198871 5 1 0 -0.822949 1.278378 1.317368 6 6 0 -0.976775 -1.206153 0.256885 7 1 0 -0.822490 -1.277907 1.317578 8 1 0 -1.300696 -2.125773 -0.198256 9 6 0 1.412439 -0.000074 0.277595 10 1 0 1.804386 -0.000196 1.279520 11 6 0 0.976773 -1.206156 -0.256885 12 1 0 1.300692 -2.125775 0.198256 13 1 0 0.822487 -1.277908 -1.317578 14 6 0 0.976968 1.206202 -0.256663 15 1 0 0.822953 1.278376 -1.317368 16 1 0 1.300885 2.125637 0.198871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906971 4.0343935 2.4718876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7656963566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\chair_ts_frozen_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322444 A.U. after 1 cycles NFock= 1 Conv=0.55D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.01D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-11 2.43D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-12 5.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.32D-14 8.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63080 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47900 -0.33719 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20688 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34115 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57306 0.57353 0.88000 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12132 1.14701 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45968 1.48844 1.61267 1.62727 1.67694 Alpha virt. eigenvalues -- 1.77728 1.95863 2.00064 2.28244 2.30820 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303833 0.407698 0.438482 -0.044494 -0.049708 0.438383 2 H 0.407698 0.468732 -0.042376 -0.002380 0.002273 -0.042383 3 C 0.438482 -0.042376 5.373200 0.387634 0.397082 -0.112862 4 H -0.044494 -0.002380 0.387634 0.471797 -0.024084 0.003387 5 H -0.049708 0.002273 0.397082 -0.024084 0.474392 0.000553 6 C 0.438383 -0.042383 -0.112862 0.003387 0.000553 5.373364 7 H -0.049718 0.002274 0.000555 -0.000042 0.001854 0.397084 8 H -0.044483 -0.002379 0.003386 -0.000062 -0.000042 0.387637 9 C -0.052693 0.000010 -0.055826 0.001084 -0.006390 -0.055874 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000216 11 C -0.055874 0.000216 -0.018447 0.000187 0.000460 0.093348 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010562 13 H -0.006396 0.000398 0.000461 -0.000011 -0.000005 -0.021034 14 C -0.055826 0.000218 0.093278 -0.010546 -0.021014 -0.018447 15 H -0.006390 0.000397 -0.021014 -0.000563 0.000959 0.000460 16 H 0.001084 -0.000016 -0.010546 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049718 -0.044483 -0.052693 0.000010 -0.055874 0.001085 2 H 0.002274 -0.002379 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003386 -0.055826 0.000218 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006390 0.000397 0.000460 -0.000011 6 C 0.397084 0.387637 -0.055874 0.000216 0.093348 -0.010562 7 H 0.474399 -0.024074 -0.006396 0.000398 -0.021034 -0.000563 8 H -0.024074 0.471763 0.001085 -0.000016 -0.010562 -0.000293 9 C -0.006396 0.001085 5.303833 0.407698 0.438383 -0.044483 10 H 0.000398 -0.000016 0.407698 0.468732 -0.042383 -0.002379 11 C -0.021034 -0.010562 0.438383 -0.042383 5.373364 0.387637 12 H -0.000563 -0.000293 -0.044483 -0.002379 0.387637 0.471763 13 H 0.000960 -0.000563 -0.049718 0.002274 0.397084 -0.024074 14 C 0.000461 0.000187 0.438482 -0.042376 -0.112863 0.003386 15 H -0.000005 -0.000011 -0.049708 0.002273 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044494 -0.002380 0.003387 -0.000062 13 14 15 16 1 C -0.006396 -0.055826 -0.006390 0.001084 2 H 0.000398 0.000218 0.000397 -0.000016 3 C 0.000461 0.093278 -0.021014 -0.010546 4 H -0.000011 -0.010546 -0.000563 -0.000292 5 H -0.000005 -0.021014 0.000959 -0.000563 6 C -0.021034 -0.018447 0.000460 0.000187 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049718 0.438482 -0.049708 -0.044494 10 H 0.002274 -0.042376 0.002273 -0.002380 11 C 0.397084 -0.112863 0.000553 0.003387 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474399 0.000555 0.001854 -0.000042 14 C 0.000555 5.373200 0.397082 0.387634 15 H 0.001854 0.397082 0.474392 -0.024084 16 H -0.000042 0.387634 -0.024084 0.471797 Mulliken charges: 1 1 C -0.224994 2 H 0.207329 3 C -0.433411 4 H 0.218402 5 H 0.223845 6 C -0.433456 7 H 0.223857 8 H 0.218427 9 C -0.224994 10 H 0.207329 11 C -0.433456 12 H 0.218427 13 H 0.223857 14 C -0.433411 15 H 0.223845 16 H 0.218402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017664 3 C 0.008836 6 C 0.008828 9 C -0.017664 11 C 0.008828 14 C 0.008836 APT charges: 1 1 C -0.212594 2 H 0.027460 3 C 0.084280 4 H 0.018020 5 H -0.009730 6 C 0.084265 7 H -0.009735 8 H 0.018034 9 C -0.212593 10 H 0.027460 11 C 0.084265 12 H 0.018034 13 H -0.009735 14 C 0.084280 15 H -0.009730 16 H 0.018020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185134 3 C 0.092570 6 C 0.092564 9 C -0.185134 11 C 0.092564 14 C 0.092570 Electronic spatial extent (au): = 569.8508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6429 ZZ= -36.8768 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3219 ZZ= 2.0879 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0016 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5798 YYYY= -308.2376 ZZZZ= -86.4951 XXXY= 0.0001 XXXZ= 13.2395 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6543 ZZZY= 0.0000 XXYY= -111.4723 XXZZ= -73.4536 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= 4.0249 ZZXY= 0.0000 N-N= 2.317656963566D+02 E-N=-1.001872207753D+03 KE= 2.312267484259D+02 Exact polarizability: 64.164 0.000 70.934 5.810 0.000 49.762 Approx polarizability: 63.876 0.000 69.181 7.404 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9474 -2.4323 -0.0004 -0.0003 0.0006 2.1203 Low frequencies --- 3.3977 209.6029 396.1571 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0550037 2.5583678 0.4526103 Diagonal vibrational hyperpolarizability: 0.0000707 -0.0074099 0.0000239 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9474 209.6029 396.1571 Red. masses -- 9.8854 2.2189 6.7661 Frc consts -- 3.8967 0.0574 0.6256 IR Inten -- 5.8794 1.5760 0.0000 Raman Activ -- 0.0001 0.0000 16.8692 Depolar (P) -- 0.4044 0.5552 0.3853 Depolar (U) -- 0.5760 0.7140 0.5562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2800 422.0522 497.0825 Red. masses -- 4.3764 1.9982 1.8039 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0003 6.3595 0.0000 Raman Activ -- 17.2044 0.0007 3.8811 Depolar (P) -- 0.7500 0.7500 0.5419 Depolar (U) -- 0.8571 0.8571 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1950 574.9249 876.2387 Red. masses -- 1.5774 2.6377 1.6033 Frc consts -- 0.2593 0.5137 0.7253 IR Inten -- 1.2949 0.0000 172.0860 Raman Activ -- 0.0000 36.2380 0.0000 Depolar (P) -- 0.7500 0.7496 0.7498 Depolar (U) -- 0.8571 0.8569 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6855 905.4056 909.7516 Red. masses -- 1.3913 1.1817 1.1448 Frc consts -- 0.6300 0.5707 0.5583 IR Inten -- 0.0000 30.2391 0.0006 Raman Activ -- 9.7503 0.0000 0.7404 Depolar (P) -- 0.7220 0.6633 0.7500 Depolar (U) -- 0.8385 0.7976 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 16 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2497 1087.1425 1097.1312 Red. masses -- 1.2974 1.9475 1.2732 Frc consts -- 0.7941 1.3561 0.9030 IR Inten -- 3.4692 0.0000 38.3336 Raman Activ -- 0.0000 36.5254 0.0000 Depolar (P) -- 0.2574 0.1282 0.7499 Depolar (U) -- 0.4094 0.2273 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5244 1135.3482 1137.4739 Red. masses -- 1.0523 1.7032 1.0262 Frc consts -- 0.7605 1.2935 0.7823 IR Inten -- 0.0002 4.2999 2.7793 Raman Activ -- 3.5631 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.1797 Depolar (U) -- 0.8571 0.8571 0.3047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.27 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 -0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.27 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0278 1222.0892 1247.5389 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0054 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0072 12.6776 7.7095 Depolar (P) -- 0.6654 0.0869 0.7500 Depolar (U) -- 0.7991 0.1599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3265 1367.8356 1391.5089 Red. masses -- 1.3421 1.4593 1.8712 Frc consts -- 1.2700 1.6087 2.1347 IR Inten -- 6.2023 2.9441 0.0000 Raman Activ -- 0.0001 0.0000 23.8990 Depolar (P) -- 0.7500 0.2634 0.2111 Depolar (U) -- 0.8571 0.4170 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8582 1414.3954 1575.2348 Red. masses -- 1.3657 1.9614 1.4008 Frc consts -- 1.6039 2.3118 2.0479 IR Inten -- 0.0002 1.1703 4.9039 Raman Activ -- 26.0986 0.0042 0.0000 Depolar (P) -- 0.7500 0.7500 0.5907 Depolar (U) -- 0.8571 0.8571 0.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9910 1677.7167 1679.4631 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8907 2.3747 2.0325 IR Inten -- 0.0000 0.1994 11.5268 Raman Activ -- 18.2968 0.0000 0.0000 Depolar (P) -- 0.7500 0.7361 0.7500 Depolar (U) -- 0.8571 0.8480 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7162 1731.9351 3299.0690 Red. masses -- 1.2185 2.5158 1.0604 Frc consts -- 2.0279 4.4462 6.8000 IR Inten -- 0.0000 0.0000 18.9774 Raman Activ -- 18.7688 3.3061 0.1014 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.34 -0.17 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.27 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.24 8 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.10 -0.31 -0.16 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.10 0.31 -0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.24 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.27 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.34 -0.17 34 35 36 A A A Frequencies -- 3299.5536 3303.8746 3305.9214 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7920 6.8389 6.8068 IR Inten -- 0.0399 0.0039 42.1814 Raman Activ -- 48.6205 149.1381 0.0121 Depolar (P) -- 0.7500 0.2684 0.3136 Depolar (U) -- 0.8571 0.4232 0.4775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 4 1 -0.10 0.31 -0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 5 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.06 0.01 -0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 8 1 0.11 0.33 0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 0.11 -0.33 0.18 -0.10 0.29 -0.15 0.11 -0.31 0.16 13 1 -0.06 -0.01 -0.33 0.04 0.01 0.23 -0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.31 0.04 -0.01 0.23 0.05 -0.02 0.33 16 1 -0.10 -0.31 -0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.7729 3319.3510 3372.3359 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0503 7.0346 7.4686 IR Inten -- 26.5499 0.0000 6.2522 Raman Activ -- 0.0000 320.0045 0.0026 Depolar (P) -- 0.7210 0.1415 0.7000 Depolar (U) -- 0.8379 0.2480 0.8236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9688 3378.3312 3382.8513 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4881 7.4988 IR Inten -- 0.0002 0.0010 43.3011 Raman Activ -- 124.8392 93.2514 0.0020 Depolar (P) -- 0.6433 0.7500 0.7500 Depolar (U) -- 0.7830 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 8 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 16 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - 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 -- 393.13010 447.33891 730.10650 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59070 4.03439 2.47189 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.6 (Joules/Mol) 95.77261 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 569.98 603.25 607.24 715.19 (Kelvin) 759.95 827.19 1260.71 1261.35 1302.68 1308.93 1466.47 1564.15 1578.53 1593.48 1633.51 1636.57 1676.21 1758.31 1794.93 1823.40 1968.01 2002.07 2031.35 2035.00 2266.41 2310.66 2413.86 2416.37 2418.17 2491.87 4746.62 4747.32 4753.53 4756.48 4772.09 4775.80 4852.03 4860.14 4860.66 4867.16 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812414D-57 -57.090223 -131.455096 Total V=0 0.129271D+14 13.111501 30.190347 Vib (Bot) 0.216698D-69 -69.664146 -160.407624 Vib (Bot) 1 0.947734D+00 -0.023313 -0.053681 Vib (Bot) 2 0.451175D+00 -0.345655 -0.795899 Vib (Bot) 3 0.419018D+00 -0.377767 -0.869841 Vib (Bot) 4 0.415384D+00 -0.381550 -0.878552 Vib (Bot) 5 0.331491D+00 -0.479529 -1.104155 Vib (Bot) 6 0.303293D+00 -0.518138 -1.193057 Vib (Bot) 7 0.266393D+00 -0.574477 -1.322783 Vib (V=0) 0.344809D+01 0.537578 1.237819 Vib (V=0) 1 0.157154D+01 0.196326 0.452057 Vib (V=0) 2 0.117347D+01 0.069471 0.159963 Vib (V=0) 3 0.115236D+01 0.061589 0.141814 Vib (V=0) 4 0.115003D+01 0.060711 0.139791 Vib (V=0) 5 0.109991D+01 0.041355 0.095224 Vib (V=0) 6 0.108480D+01 0.035348 0.081392 Vib (V=0) 7 0.106654D+01 0.027976 0.064418 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108126 11.761895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007114 -0.000045175 0.000013836 2 1 -0.000005892 0.000000150 0.000008182 3 6 0.000054588 0.000006287 -0.000012496 4 1 -0.000012836 -0.000000263 0.000005962 5 1 -0.000008232 0.000014654 -0.000012101 6 6 0.000013541 0.000024444 0.000012550 7 1 0.000008374 -0.000002093 -0.000007499 8 1 -0.000005633 0.000001989 0.000003919 9 6 0.000006993 -0.000045126 -0.000013875 10 1 0.000005959 0.000000177 -0.000008177 11 6 -0.000013514 0.000024471 -0.000012550 12 1 0.000005621 0.000002024 -0.000003917 13 1 -0.000008388 -0.000002099 0.000007529 14 6 -0.000054536 0.000006214 0.000012504 15 1 0.000008264 0.000014654 0.000012130 16 1 0.000012806 -0.000000308 -0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054588 RMS 0.000017447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029339 RMS 0.000008008 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02073 0.02899 0.03080 0.04510 0.04663 Eigenvalues --- 0.04988 0.05231 0.06164 0.06299 0.06414 Eigenvalues --- 0.06667 0.06716 0.06840 0.07156 0.08325 Eigenvalues --- 0.08364 0.08704 0.10416 0.12713 0.13930 Eigenvalues --- 0.16256 0.17260 0.18089 0.36652 0.38831 Eigenvalues --- 0.38926 0.39056 0.39130 0.39253 0.39257 Eigenvalues --- 0.39637 0.39714 0.39819 0.39820 0.47156 Eigenvalues --- 0.51470 0.54393 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R3 1 0.55168 -0.55161 -0.14750 -0.14750 0.14749 R11 D11 D35 D4 D42 1 0.14749 -0.11268 -0.11268 -0.11260 -0.11260 Angle between quadratic step and forces= 66.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023224 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62541 -0.00003 0.00000 -0.00007 -0.00007 2.62534 R3 2.62536 0.00002 0.00000 -0.00003 -0.00003 2.62534 R4 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R5 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R6 3.81770 0.00002 0.00000 0.00037 0.00037 3.81806 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R9 3.81720 0.00002 0.00000 0.00086 0.00086 3.81806 R10 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R11 2.62536 0.00002 0.00000 -0.00003 -0.00003 2.62534 R12 2.62541 -0.00003 0.00000 -0.00007 -0.00007 2.62534 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A3 2.10311 0.00001 0.00000 0.00003 0.00003 2.10314 A4 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A5 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A6 1.77772 0.00000 0.00000 -0.00009 -0.00009 1.77762 A7 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 A8 1.75543 -0.00001 0.00000 -0.00014 -0.00014 1.75528 A9 1.68325 -0.00001 0.00000 -0.00009 -0.00009 1.68316 A10 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A11 2.07696 0.00001 0.00000 0.00011 0.00011 2.07707 A12 1.77770 -0.00001 0.00000 -0.00007 -0.00007 1.77762 A13 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A14 1.68327 0.00001 0.00000 -0.00011 -0.00011 1.68316 A15 1.75540 0.00000 0.00000 -0.00011 -0.00011 1.75528 A16 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A18 2.10311 0.00001 0.00000 0.00003 0.00003 2.10314 A19 1.77770 -0.00001 0.00000 -0.00007 -0.00007 1.77762 A20 1.75540 0.00000 0.00000 -0.00011 -0.00011 1.75528 A21 1.68327 0.00001 0.00000 -0.00011 -0.00011 1.68316 A22 2.07696 0.00001 0.00000 0.00011 0.00011 2.07707 A23 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A24 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A25 1.77772 0.00000 0.00000 -0.00009 -0.00009 1.77762 A26 1.68326 -0.00001 0.00000 -0.00010 -0.00010 1.68316 A27 1.75543 -0.00001 0.00000 -0.00014 -0.00014 1.75528 A28 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A29 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A30 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 D1 0.31553 0.00000 0.00000 0.00004 0.00004 0.31556 D2 2.87063 0.00001 0.00000 0.00040 0.00040 2.87103 D3 -1.59244 0.00000 0.00000 0.00019 0.00019 -1.59224 D4 3.10255 -0.00001 0.00000 0.00014 0.00014 3.10268 D5 -0.62553 0.00001 0.00000 0.00050 0.00050 -0.62503 D6 1.19458 0.00000 0.00000 0.00029 0.00029 1.19487 D7 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D8 -0.31580 0.00000 0.00000 0.00024 0.00024 -0.31556 D9 1.59215 0.00000 0.00000 0.00010 0.00010 1.59224 D10 0.62521 0.00000 0.00000 -0.00018 -0.00018 0.62503 D11 -3.10282 0.00000 0.00000 0.00013 0.00013 -3.10268 D12 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D13 -0.95918 0.00000 0.00000 -0.00032 -0.00032 -0.95950 D14 1.15887 0.00000 0.00000 -0.00048 -0.00048 1.15839 D15 -3.10409 0.00000 0.00000 -0.00044 -0.00044 -3.10453 D16 -3.10409 0.00000 0.00000 -0.00044 -0.00044 -3.10453 D17 -0.98604 -0.00001 0.00000 -0.00060 -0.00060 -0.98664 D18 1.03418 -0.00001 0.00000 -0.00056 -0.00056 1.03362 D19 1.15887 0.00000 0.00000 -0.00048 -0.00048 1.15839 D20 -3.00627 -0.00001 0.00000 -0.00063 -0.00063 -3.00690 D21 -0.98604 -0.00001 0.00000 -0.00060 -0.00060 -0.98664 D22 0.95976 -0.00001 0.00000 -0.00026 -0.00026 0.95950 D23 3.10473 0.00000 0.00000 -0.00020 -0.00020 3.10453 D24 -1.15819 0.00000 0.00000 -0.00021 -0.00021 -1.15839 D25 -1.15819 0.00000 0.00000 -0.00021 -0.00021 -1.15839 D26 0.98679 0.00000 0.00000 -0.00015 -0.00015 0.98664 D27 3.00706 0.00000 0.00000 -0.00016 -0.00016 3.00690 D28 3.10473 0.00000 0.00000 -0.00020 -0.00020 3.10453 D29 -1.03347 0.00000 0.00000 -0.00014 -0.00014 -1.03362 D30 0.98679 0.00000 0.00000 -0.00015 -0.00015 0.98664 D31 1.59215 0.00000 0.00000 0.00010 0.00010 1.59224 D32 -0.31580 0.00000 0.00000 0.00024 0.00024 -0.31556 D33 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D34 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D35 -3.10282 0.00000 0.00000 0.00013 0.00013 -3.10268 D36 0.62521 0.00000 0.00000 -0.00018 -0.00018 0.62503 D37 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D38 2.87063 0.00001 0.00000 0.00040 0.00040 2.87103 D39 0.31553 0.00000 0.00000 0.00004 0.00004 0.31556 D40 1.19458 0.00000 0.00000 0.00029 0.00029 1.19487 D41 -0.62553 0.00001 0.00000 0.00050 0.00050 -0.62503 D42 3.10254 -0.00001 0.00000 0.00014 0.00014 3.10268 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.356988D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1917 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4993 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9965 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8797 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8557 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8138 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5786 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4434 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8739 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0011 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8545 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4442 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5769 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1917 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4993 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8545 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5769 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4442 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0011 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8739 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8557 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4434 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5786 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8797 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.9965 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0784 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4752 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.24 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7628 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8404 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4444 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4938 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0941 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2233 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.822 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7783 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.461 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.957 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3983 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8514 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8515 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4961 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2542 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3983 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.2463 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4961 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9899 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8882 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3593 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3592 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.539 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2916 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8882 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2136 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.539 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2233 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.094 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4938 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.461 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7783 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8219 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2401 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4751 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0783 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4444 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8404 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.4089981848,-0.0001847453,-0.2945911948|H,1. 7888435589,-0.0000788386,-1.3011669867|C,0.9799363989,-1.2064411308,0. 2448708777|H,1.2982956056,-2.1258911568,-0.2145347196|H,0.8387083834,- 1.2786109522,1.307354965|C,0.9798628444,1.2059167503,0.2451025028|H,0. 838372423,1.2776735828,1.3075777784|H,1.2983196654,2.1255220388,-0.213 9063185|C,-1.408985905,-0.0000501672,0.2945951154|H,-1.7888321828,0.00 00867409,1.3011705756|C,-0.9797339747,1.2060127446,-0.2450919861|H,-1. 2981019304,2.1256462391,0.2139218659|H,-0.838236387,1.2777617348,-1.30 75668756|C,-0.9800410146,-1.2063449755,-0.2448737177|H,-0.8388204141,- 1.2785228401,-1.307358269|H,-1.2984888558,-2.1257665198,0.2145273671|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.494e-010|RMS F=1.745e-005|ZeroPoint=0.1526234|Thermal=0.1579821|Dipole=-0.0000005,0 .0000973,0.|DipoleDeriv=-0.6933961,-0.0000986,0.0228703,0.0000098,0.02 42564,-0.0000422,-0.3385339,-0.0000517,0.031359,0.1483432,0.0000077,0. 0319382,-0.0000134,0.0314391,0.0000187,0.1491867,0.0000221,-0.0974029, 0.1437276,-0.1246521,-0.0557492,-0.1152651,0.0131669,0.0892595,0.09229 47,-0.1017022,0.095946,0.0892279,0.125273,0.000285,0.0650128,-0.065467 9,-0.0317916,0.0271846,-0.0341597,0.0303008,0.039575,0.0088206,0.02805 98,0.0259286,0.0244635,-0.0203682,-0.0248201,0.0377739,-0.0932299,0.14 37717,0.12465,-0.0558034,0.1151966,0.0131336,-0.0892256,0.092364,0.101 8815,0.0958889,0.039556,-0.0087499,0.0281263,-0.0259085,0.0244719,0.02 04189,-0.0248359,-0.037752,-0.0932319,0.0891948,-0.1252831,0.000273,-0 .0650301,-0.0654635,0.031746,0.02716,0.0340936,0.0303699,-0.6933955,0. 0001678,0.0228699,0.0000615,0.0242565,0.0000399,-0.3385339,0.0000844,0 .0313587,0.1483429,-0.0000192,0.0319385,0.0000013,0.0314392,-0.0000211 ,0.1491867,-0.0000358,-0.0974026,0.1437483,-0.1246622,-0.0557954,-0.11 52098,0.0131568,0.0892305,0.0923535,-0.1018908,0.0958889,0.0892131,0.1 252682,0.0002707,0.065015,-0.0654816,-0.0317465,0.0271571,-0.0340968,0 .0303696,0.0395594,0.0087483,0.0281244,0.0259072,0.0244684,-0.020421,- 0.0248321,0.0377551,-0.0932317,0.1437505,0.1246397,-0.055757,0.1152519 ,0.0131436,-0.0892546,0.0923051,0.1016926,0.0959461,0.0395717,-0.00882 23,0.0280616,-0.02593,0.024467,0.0203661,-0.0248238,-0.0377708,-0.0932 299,0.0892095,-0.1252879,0.0002873,-0.0650279,-0.0654499,0.031791,0.02 71875,0.0341567,0.030301|Polar=64.0220136,0.000353,70.9339552,-5.98195 69,0.0003464,49.9037707|PolarDeriv=12.7709569,0.0022112,-1.0718503,-3. 3664264,0.0004076,-1.3224663,0.0099519,-0.9716333,0.0005901,-0.0020708 ,-4.072759,-0.0002953,-1.954848,-0.0000258,-1.7407976,0.1195789,-0.000 9333,3.3101201,1.7347882,-0.0001661,0.5044365,-2.0574159,-0.0001565,0. 8480738,0.0002519,0.992758,0.0003773,-0.0003511,-1.2864188,0.0004169,- 2.365666,-0.0005004,-0.192971,3.9206419,0.000657,-6.9162096,-4.6393441 ,-0.9962592,3.7074206,6.5746341,-0.7481798,1.2396566,-4.1558495,1.3955 183,1.5256036,1.1127603,3.4995842,-0.7273788,1.2398466,-1.9270202,3.19 8154,1.4485029,0.069589,-2.2581149,2.0344256,-2.2965563,1.6925165,-1.3 552788,0.4865191,-0.1504268,-0.9206958,2.9392637,-7.8787077,0.4122301, -1.3932375,-0.6683154,-0.4573821,0.9465234,-2.1327436,0.6581419,-2.265 6978,-0.648515,0.4403942,-0.5642251,-0.4021883,0.7399131,0.09951,0.201 0528,0.0714728,0.5991208,-1.6777079,-0.2024922,1.6081478,-0.3427688,0. 5353671,-0.3682451,1.0521899,0.8400195,-2.1478716,6.6381108,-4.6192637 ,0.9942189,3.7013577,6.572238,0.7471771,1.2425429,4.1457625,1.3948041, -1.5279229,-1.1108983,3.4990295,0.7292936,1.2405899,1.9280885,3.198218 8,1.4527202,-0.0667539,-2.2582269,0.436679,0.563935,-0.4018159,0.74023 17,-0.0998292,0.1999996,-0.0718519,0.5986273,1.6758951,0.2022551,1.607 774,0.3414393,0.5339711,0.3673161,1.0511999,0.8387078,2.1458531,6.6382 88,2.0343172,2.2972646,1.6937177,-1.3545227,-0.4856418,-0.1508337,0.92 14274,2.9404882,7.8804434,-0.4116469,-1.3913841,0.6675074,-0.4577727,- 0.9459438,-2.131088,0.6577163,2.2646789,-0.6466797,-12.7709386,0.00362 66,1.0718511,3.3664225,0.0004749,1.3224704,0.0113667,0.9716281,0.00024 47,-0.0019962,4.0727597,-0.0003589,1.9548454,-0.0000407,1.740799,-0.11 95762,-0.0008715,-3.3101133,-1.7347985,-0.0001553,-0.5044372,2.057419, -0.0002293,-0.8480776,0.0002141,-0.992759,0.0006024,-0.0004093,1.28641 82,0.0004744,2.3656691,-0.0006944,0.1929707,-3.920644,0.0010055,6.9162 052,4.6198558,0.9933229,-3.7017064,-6.5722681,0.7474609,-1.2424651,4.1 450524,-1.3954505,-1.52724,-1.1106015,-3.499006,0.7293615,-1.2401937,1 .9278995,-3.1985991,-1.4527237,-0.0666623,2.2582282,-2.0337834,2.29700 51,-1.6933947,1.3544488,-0.4856484,0.1508931,0.9210528,-2.9400298,7.88 11472,-0.4116561,1.391498,0.6675049,0.457595,-0.945795,2.131289,-0.657 5044,2.2647579,0.6467086,-0.4365767,0.5639616,0.4018706,-0.7402182,-0. 09991,-0.199967,-0.0719227,-0.5985157,1.6759958,0.2021724,-1.6077883,0 .3414778,-0.5338999,0.3672671,-1.0512855,-0.8384961,2.1459561,-6.63826 17,4.6387433,-0.9971748,-3.707075,-6.5746055,-0.7478969,-1.2397337,-4. 1565661,-1.3948679,1.5262859,1.1130579,-3.4996094,-0.7273075,-1.240242 8,-1.9272075,-3.1977743,-1.4484974,0.0696821,2.2581083,-0.4404998,-0.5 641971,0.4021338,-0.7399259,0.0994287,-0.2010856,0.0714021,-0.5992329, -1.6776089,-0.2025751,-1.6081337,-0.3427318,-0.5354396,-0.3682953,-1.0 521056,-0.8402336,-2.1477703,-6.6381365,-2.0349552,-2.2968121,-1.69283 66,1.3553542,0.4865136,0.1503668,-0.9210686,-2.9397193,-7.8779982,0.41 22219,1.3931253,-0.6683193,0.4575609,0.9466737,2.1325436,-0.658354,-2. 2656188,0.6484884|HyperPolar=0.0000073,-0.001348,0.0000145,0.0314386,0 .000011,-0.0027357,0.0000084,-0.000021,-0.0208897,-0.0000098|PG=C01 [X (C6H10)]|NImag=1||0.31725960,-0.00002793,0.72076142,-0.22188333,0.0000 2790,0.66947167,-0.08276086,-0.00001489,0.10021998,0.07664433,-0.00001 153,-0.07087908,0.00002618,0.00001088,0.07346398,0.10999395,0.00002370 ,-0.32237155,-0.12130215,-0.00002792,0.34165345,-0.08552415,0.02600714 ,0.05025276,0.00107782,-0.01060350,0.00460533,0.11847852,-0.06916501,- 0.29714375,0.10786518,-0.00010095,0.00181644,-0.00298136,-0.05990718,0 .75800559,0.05479108,0.10052476,-0.17551432,0.01118969,0.03530529,-0.0 1161621,-0.14516447,-0.02380340,0.69391221,0.00808501,-0.02415165,-0.0 0725300,-0.00427406,0.00074679,-0.00237082,-0.06432192,0.08902174,0.04 714695,0.07230152,0.01397833,-0.02243040,-0.01820119,-0.00047478,0.001 25153,0.00032365,0.07304158,-0.28421948,-0.10856698,-0.08171185,0.3049 8145,-0.00674641,0.01063461,0.00878669,-0.00219897,-0.00029164,0.00041 449,0.04896609,-0.11047572,-0.12322439,-0.04864632,0.12036685,0.122410 74,-0.00288160,-0.01583552,0.01871062,0.00586629,-0.00300264,0.0033493 5,-0.03346193,0.00763317,0.04064133,-0.00033387,-0.00161662,0.01132591 ,0.05512014,-0.00511250,0.00189452,0.03527178,-0.00070905,-0.00461457, 0.00227250,-0.00245301,-0.06874596,0.01347413,0.00269493,0.00451195,-0 .03079882,0.00419635,0.06641599,0.00211061,-0.00611607,-0.01071103,0.0 0121800,0.00160881,0.00114053,0.05336022,0.02144616,-0.36479965,0.0013 6317,0.00230228,-0.01126900,-0.05168058,-0.02071000,0.38591669,-0.0855 3428,-0.02597780,0.05026957,0.00106870,0.01060511,0.00460481,0.0942732 3,0.04003359,-0.01029170,-0.00236733,-0.00328861,-0.00036575,-0.012971 57,-0.00033876,-0.00368164,0.11855433,0.06918697,-0.29712911,-0.107909 91,0.00010398,0.00182531,0.00298677,-0.04003657,-0.07382556,-0.0102093 0,0.00100537,-0.00402853,0.00442601,0.00678748,0.00129854,0.00100961,0 .05994934,0.75808100,0.05483341,-0.10060287,-0.17554987,0.01119002,-0. 03530366,-0.01162506,-0.01027683,0.01020205,0.01727741,0.00439585,0.00 400784,0.00017367,-0.00057899,0.00051628,0.00099993,-0.14527962,0.0238 3614,0.69388154,-0.00288449,0.01581815,0.01871883,0.00586453,0.0030021 7,0.00334852,-0.01296023,-0.00678331,-0.00057776,0.00029807,0.00003669 ,0.00015607,0.00222916,-0.00002091,-0.00066184,-0.03349562,-0.00763686 ,0.04072523,0.05515689,0.00511921,0.00190014,-0.03527363,0.00070876,-0 .00461419,-0.00227447,0.00034099,0.00129936,-0.00051537,0.00040293,0.0 0021102,0.00056848,0.00002209,-0.00046717,0.00081510,0.00243635,-0.068 73276,-0.01335646,-0.00418258,0.06640515,0.00211358,0.00612297,-0.0107 2110,0.00122024,-0.00161001,0.00114046,-0.00368652,-0.00101194,0.00100 019,0.00077643,0.00000957,0.00055906,-0.00066098,-0.00081542,0.0002520 4,0.05343634,-0.02133831,-0.36479046,-0.05175360,0.02059230,0.38591175 ,0.00808582,0.02416297,-0.00724763,-0.00427149,-0.00074667,-0.00236949 ,-0.00237499,-0.00100706,0.00439789,0.00042186,0.00053795,0.00043892,0 .00029959,-0.00040379,0.00077575,-0.06433376,-0.08906964,0.04712846,-0 .00033722,-0.00269901,0.00136300,0.07233187,-0.01397979,-0.02242828,0. 01818860,0.00047608,0.00125132,-0.00032337,0.00328744,-0.00402568,-0.0 0400946,-0.00053719,-0.00125425,0.00073946,-0.00003707,0.00021094,-0.0 0000952,-0.07309056,-0.28431192,0.10850138,0.00161423,0.00450231,-0.00 229653,0.08176254,0.30507761,-0.00675387,-0.01063393,0.00878636,-0.002 19832,0.00029239,0.00041425,-0.00036805,-0.00442785,0.00017381,0.00043 918,-0.00073969,0.00083736,0.00015713,-0.00056907,0.00055884,0.0489593 4,0.11040432,-0.12312864,0.01132936,0.03080311,-0.01125335,-0.04862933 ,-0.12029310,0.12230176,-0.02097019,-0.00000759,0.00125458,0.00038652, -0.00000012,-0.00030972,-0.02613694,0.00237130,0.00501259,-0.00100861, 0.00018833,-0.00064343,0.00053124,0.00203019,0.00092760,-0.02616981,-0 .00236807,0.00501491,0.00053072,-0.00203188,0.00092824,-0.00100799,-0. 00018874,-0.00064381,0.31725985,-0.00000063,-0.10594965,-0.00001297,-0 .00000246,-0.00089653,-0.00000102,0.12009519,0.04601767,-0.00490443,-0 .00602345,-0.00028875,-0.00321945,-0.01269713,0.00041934,-0.00374848,- 0.12010363,0.04602532,0.00489023,0.01268998,0.00041645,0.00375382,0.00 602835,-0.00028933,0.00322212,0.00006816,0.72076175,0.00125459,0.00001 222,0.00496620,0.00027088,0.00000008,0.00049332,0.00407758,0.00678996, 0.00060676,-0.00237235,0.00070005,-0.00080129,-0.00336722,0.00182697,0 .00137805,0.00409806,-0.00680577,0.00060637,-0.00337420,-0.00182884,0. 00137759,-0.00237511,-0.00069971,-0.00080385,-0.22188358,-0.00000613,0 .66947153,0.00038652,0.00000234,0.00027088,-0.00049360,-0.00000009,-0. 00019822,0.00054750,-0.00028957,0.00100416,-0.00002382,-0.00000570,-0. 00008195,-0.00008074,-0.00018018,-0.00062782,0.00055429,0.00028708,0.0 0100519,-0.00008119,0.00018014,-0.00062861,-0.00002423,0.00000599,-0.0 0008212,-0.08276105,0.00001549,0.10022021,0.07664452,0.,-0.00089653,-0 .00000011,0.00000013,-0.00007503,-0.00000006,0.00043329,0.00064838,0.0 0009000,-0.00028337,0.00002222,0.00004342,0.00025902,0.00006448,0.0001 5030,-0.00043291,0.00064900,-0.00009054,-0.00025926,0.00006460,-0.0001 5041,0.00028369,0.00002216,-0.00004324,0.00001206,-0.07087909,-0.00003 443,-0.00001051,0.07346398,-0.00030972,0.00000104,0.00049332,-0.000198 22,0.00000008,-0.00002750,-0.00022232,-0.00010815,-0.00018401,0.000086 43,-0.00000736,0.00019949,0.00045892,-0.00016904,0.00017605,-0.0002199 3,0.00010652,-0.00018379,0.00045924,0.00016890,0.00017647,0.00008610,0 .00000750,0.00019961,0.10999412,-0.00003291,-0.32237134,-0.12130234,0. 00003814,0.34165323,-0.02615797,0.12011057,0.00409939,0.00055430,0.000 43291,-0.00021994,-0.09092773,-0.04881961,0.00644443,0.00560664,0.0000 6662,0.00348385,0.00925861,-0.00021793,0.00293942,0.12360641,-0.061157 51,-0.00242767,-0.02143516,-0.00133817,-0.00531142,-0.01569777,0.00125 004,-0.00665905,-0.08553850,0.02595705,0.05028016,0.00106766,-0.010605 08,0.00460447,0.11854282,0.00237502,0.04601348,0.00680562,-0.00028707, 0.00064899,-0.00010650,-0.04881735,-0.02823510,0.00145997,0.00367815,0 .00060161,0.00169707,0.00577770,0.00017761,0.00201316,0.06114059,-0.05 175930,-0.00061626,-0.00870407,-0.00102482,-0.00218909,-0.01487462,0.0 0039955,-0.00585887,-0.06920777,-0.29712614,0.10790441,-0.00010397,0.0 0182617,-0.00298715,-0.05988673,0.75809299,0.00501444,-0.00489046,0.00 060638,0.00100520,0.00009044,-0.00018379,0.00643079,0.00145193,-0.0011 1207,0.00008503,-0.00011486,-0.00001753,-0.00020767,-0.00001912,0.0001 1924,-0.00242728,0.00061639,-0.03400276,-0.01784663,0.00004962,-0.0043 6655,0.00580836,0.00061698,0.00171856,0.05484279,0.10059693,-0.1755487 4,0.01119343,0.03530263,-0.01162486,-0.14528235,-0.02382171,0.69388116 ,-0.00100855,-0.00602827,-0.00237508,-0.00002426,-0.00028368,0.0000861 0,0.00561170,0.00368135,0.00008356,-0.00065728,-0.00001401,-0.00018369 ,-0.00070500,-0.00003854,-0.00024442,-0.01569646,0.01487614,0.00580838 ,0.00186291,0.00062801,0.00000757,0.00079643,-0.00028270,0.00096013,0. 00808484,-0.02416587,-0.00724952,-0.00427146,0.00074722,-0.00236946,-0 .06431810,0.08904815,0.04711848,0.07231607,0.00018881,-0.00028875,0.00 069995,-0.00000599,0.00002218,-0.00000751,0.00006712,0.00060206,-0.000 11492,-0.00001390,-0.00002054,0.00001170,-0.00002394,-0.00003885,-0.00 004576,-0.00124845,0.00039820,-0.00061755,0.00025043,-0.00005156,0.000 60853,0.00028265,0.00035402,-0.00003736,0.01397689,-0.02242726,-0.0181 8807,-0.00047554,0.00125130,0.00032360,0.07306907,-0.28432646,-0.10850 686,-0.08173981,0.30509216,-0.00064413,-0.00322205,-0.00080386,-0.0000 8212,0.00004325,0.00019961,0.00348630,0.00169875,-0.00001803,-0.000183 70,0.00001171,-0.00007847,-0.00040687,0.00000561,-0.00013822,-0.006658 49,0.00585950,0.00171859,0.00059389,0.00040243,0.00037878,0.00096013,0 .00003727,0.00005125,-0.00675276,0.01063442,0.00878632,-0.00219835,-0. 00029217,0.00041425,0.04894909,-0.11040998,-0.12312985,-0.04861817,0.1 2029883,0.12230309,0.00052969,-0.01268997,-0.00337410,-0.00008118,0.00 025927,0.00045923,0.00925053,0.00577170,-0.00020838,-0.00070315,-0.000 02373,-0.00040607,-0.00112494,-0.00004147,-0.00026205,-0.02143421,0.00 870615,-0.01784659,-0.00217027,0.00011766,-0.00024056,0.00186282,-0.00 025062,0.00059385,-0.00288652,-0.01581780,0.01872215,0.00586417,-0.003 00321,0.00334873,-0.03349513,0.00763323,0.04072662,-0.00033712,-0.0016 1382,0.01132638,0.05515773,0.00203186,0.00041749,0.00182916,-0.0001801 2,0.00006459,-0.00016895,-0.00021590,0.00017883,-0.00001912,-0.0000386 5,-0.00003884,0.00000547,-0.00004166,0.00002257,-0.00006483,0.00134017 ,-0.00102580,-0.00004788,-0.00011746,-0.00007162,0.00022975,-0.0006282 0,-0.00005147,-0.00040249,-0.00511877,0.00190201,0.03527188,-0.0007097 8,-0.00461385,0.00227411,-0.00244005,-0.06873347,0.01335414,0.00269948 ,0.00450236,-0.03080412,0.00418396,0.06640458,0.00092789,-0.00375392,0 .00137757,-0.00062860,0.00015047,0.00017647,0.00294374,0.00201549,0.00 011878,-0.00024433,-0.00004573,-0.00013828,-0.00026293,-0.00006476,-0. 00007369,-0.00531121,0.00218962,-0.00436654,-0.00024059,-0.00022973,0. 00042833,0.00000750,-0.00060853,0.00037877,0.00211297,-0.00612311,-0.0 1072093,0.00122039,0.00160986,0.00114048,0.05343844,0.02133476,-0.3647 9017,0.00136324,0.00229648,-0.01125350,-0.05175562,-0.02058904,0.38591 142,-0.02614878,-0.12008822,0.00407624,0.00054751,-0.00043328,-0.00022 230,0.12359201,0.06113271,-0.00244946,-0.01568025,-0.00124793,-0.00665 041,-0.02144086,0.00134108,-0.00530356,-0.09091830,0.04882337,0.006430 91,0.00924999,0.00021501,0.00294354,0.00561134,-0.00006762,0.00348614, -0.08552001,-0.02602786,0.05024218,0.00107888,0.01060355,0.00460571,0. 09427323,0.04002039,-0.01027760,-0.00237521,-0.00328759,-0.00036764,-0 .01295961,-0.00033960,-0.00368643,0.11849001,-0.00236433,0.04602953,-0 .00679010,0.00028957,0.00064839,0.00010818,-0.06114967,-0.05174707,0.0 0062086,0.01486498,0.00039927,0.00585384,0.00871149,-0.00102730,0.0021 8770,0.04882564,-0.02824452,-0.00145271,-0.00577257,0.00017938,-0.0020 1577,-0.00368184,0.00060243,-0.00169908,0.06914431,-0.29714700,-0.1078 7085,0.00010094,0.00181557,0.00298099,-0.04004980,-0.07382558,-0.01020 155,0.00100687,-0.00402551,0.00442786,0.00678470,0.00129872,0.00101231 ,0.05996973,0.75799394,0.00501306,0.00490422,0.00060676,0.00100415,-0. 00009009,-0.00018401,-0.00244989,-0.00062074,-0.03398109,0.00581225,-0 .00061829,0.00171812,-0.01783212,-0.00004849,-0.00435746,0.00644459,-0 .00146076,-0.00111209,-0.00020841,0.00001914,0.00011877,0.00008355,0.0 0011492,-0.00001804,0.05478177,-0.10053080,-0.17551553,0.01118627,-0.0 3530629,-0.01161639,-0.01029095,0.01020978,0.01727743,0.00439829,0.004 00901,0.00017386,-0.00057767,0.00051543,0.00100020,-0.14516172,0.02381 782,0.69391264,0.00053228,0.01269715,-0.00336732,-0.00008075,-0.000259 01,0.00045893,-0.02144183,-0.00870943,-0.01783216,0.00186194,0.0002504 7,0.00059333,-0.00216638,-0.00011772,-0.00023920,0.00925809,-0.0057785 9,-0.00020770,-0.00112493,0.00004177,-0.00026292,-0.00070499,0.0000240 1,-0.00040687,-0.00287957,0.01583590,0.01870729,0.00586665,0.00300160, 0.00334915,-0.01297221,-0.00678610,-0.00057908,0.00029964,0.00003706,0 .00015719,0.00222916,-0.00002235,-0.00066090,-0.03346238,-0.00763683,0 .04063984,0.05511927,-0.00203021,0.00041830,-0.00182665,0.00018020,0.0 0006448,0.00016900,-0.00133908,-0.00102632,0.00005023,0.00062850,-0.00 005088,0.00040199,0.00011793,-0.00007129,-0.00022947,0.00021704,0.0001 7815,0.00001914,0.00004158,0.00002256,0.00006479,0.00003860,-0.0000388 5,-0.00000557,0.00511294,0.00189266,-0.03527351,0.00070803,-0.00461490 ,-0.00227286,0.00034016,0.00129917,-0.00051622,0.00040378,0.00021089,0 .00056905,0.00002065,-0.00046717,0.00081548,0.00244931,-0.06874528,-0. 01347650,-0.00419498,0.06641657,0.00092795,0.00374838,0.00137806,-0.00 062784,-0.00015024,0.00017606,-0.00530377,-0.00218716,-0.00435747,0.00 000641,0.00060897,0.00037909,-0.00023918,0.00022950,0.00042861,0.00293 922,-0.00201344,0.00011923,-0.00026205,0.00006486,-0.00007369,-0.00024 442,0.00004579,-0.00013822,0.00211123,0.00611593,-0.01071119,0.0012178 4,-0.00160896,0.00114051,-0.00368172,-0.00100924,0.00099992,0.00077576 ,0.00000944,0.00055884,-0.00066192,-0.00081504,0.00025203,0.05335803,- 0.02144975,-0.36479982,-0.05167847,0.02071331,0.38591690,-0.00100804,0 .00602353,-0.00237239,-0.00002380,0.00028337,0.00008643,-0.01568158,-0 .01486346,0.00581223,0.00079526,0.00028327,0.00095883,0.00186186,-0.00 062869,0.00000635,0.00560627,-0.00367862,0.00008502,-0.00070315,0.0000 3871,-0.00024433,-0.00065728,0.00001397,-0.00018370,0.00808600,0.02414 872,-0.00725111,-0.00427409,-0.00074624,-0.00237087,-0.00236709,-0.001 00555,0.00439546,0.00042186,0.00053702,0.00043925,0.00029803,-0.000402 94,0.00077643,-0.06433756,-0.08904319,0.04715698,-0.00033397,-0.002694 46,0.00136293,0.07231729,-0.00018826,-0.00028933,-0.00069982,0.0000057 1,0.00002219,0.00000735,0.00124952,0.00040062,0.00061772,-0.00028332,0 .00035263,0.00003672,-0.00025066,-0.00005079,-0.00060898,-0.00006712,0 .00060198,0.00011486,0.00002380,-0.00003885,0.00004575,0.00001408,-0.0 0002055,-0.00001170,-0.01398125,-0.02243145,0.01820174,0.00047533,0.00 125156,-0.00032342,0.00328846,-0.00402870,-0.00400828,-0.00053811,-0.0 0125425,0.00073964,-0.00003670,0.00021106,-0.00000965,-0.07306305,-0.2 8420497,0.10856165,0.00161704,0.00451191,-0.00230233,0.08173456,0.3049 6695,-0.00064312,0.00321951,-0.00080128,-0.00008195,-0.00004342,0.0001 9949,-0.00665096,-0.00585320,0.00171809,0.00095883,-0.00003681,0.00005 025,0.00059328,-0.00040206,0.00037908,0.00348367,-0.00169740,-0.000017 54,-0.00040607,-0.00000543,-0.00013827,-0.00018369,-0.00001168,-0.0000 7847,-0.00674750,-0.01063416,0.00878673,-0.00219894,0.00029186,0.00041 449,-0.00036615,-0.00442599,0.00017363,0.00043884,-0.00073951,0.000837 36,0.00015602,-0.00056849,0.00055906,0.04897637,0.11047025,-0.12322334 ,0.01132889,0.03079780,-0.01126885,-0.04865752,-0.12036127,0.12240956| |0.00000711,0.00004518,-0.00001384,0.00000589,-0.00000015,-0.00000818, -0.00005459,-0.00000629,0.00001250,0.00001284,0.00000026,-0.00000596,0 .00000823,-0.00001465,0.00001210,-0.00001354,-0.00002444,-0.00001255,- 0.00000837,0.00000209,0.00000750,0.00000563,-0.00000199,-0.00000392,-0 .00000699,0.00004513,0.00001387,-0.00000596,-0.00000018,0.00000818,0.0 0001351,-0.00002447,0.00001255,-0.00000562,-0.00000202,0.00000392,0.00 000839,0.00000210,-0.00000753,0.00005454,-0.00000621,-0.00001250,-0.00 000826,-0.00001465,-0.00001213,-0.00001281,0.00000031,0.00000600|||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:58:27 2015.