Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 908. 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 02-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivativ e.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Chair_TS_FC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5335 0.25307 0.50388 H 1.52638 1.30936 0.31569 H 2.49298 -0.21948 0.40346 C 0.57024 -0.30354 1.32286 H 0.7128 -1.31626 1.65711 C -0.68504 0.25662 1.4609 H -1.41767 -0.21318 2.09061 H -0.81422 1.31314 1.32544 C -1.5335 -0.25307 -0.50388 H -1.52638 -1.30936 -0.31569 H -2.49298 0.21948 -0.40346 C -0.57024 0.30354 -1.32286 H -0.7128 1.31626 -1.65711 C 0.68504 -0.25662 -1.4609 H 1.41767 0.21318 -2.09061 H 0.81422 -1.31314 -1.32544 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3815 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0759 estimate D2E/DX2 ! ! R6 R(4,6) 1.3815 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.073 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0729 estimate D2E/DX2 ! ! R11 R(9,11) 1.0742 estimate D2E/DX2 ! ! R12 R(9,12) 1.3815 estimate D2E/DX2 ! ! R13 R(12,13) 1.0759 estimate D2E/DX2 ! ! R14 R(12,14) 1.3815 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9983 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7371 estimate D2E/DX2 ! ! A3 A(2,1,14) 93.9501 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0638 estimate D2E/DX2 ! ! A5 A(3,1,14) 99.1525 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.6247 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1004 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.9668 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0997 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.061 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.7377 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.6281 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9946 estimate D2E/DX2 ! ! A14 A(7,6,9) 99.1588 estimate D2E/DX2 ! ! A15 A(8,6,9) 93.9537 estimate D2E/DX2 ! ! A16 A(6,9,10) 93.9501 estimate D2E/DX2 ! ! A17 A(6,9,11) 99.1525 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.6247 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9983 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.7371 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0638 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1004 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9668 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0997 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.6281 estimate D2E/DX2 ! ! A26 A(1,14,15) 99.1588 estimate D2E/DX2 ! ! A27 A(1,14,16) 93.9537 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.061 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.7377 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9946 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.6951 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.0208 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.4433 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -178.7274 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 92.09 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -72.1941 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -66.0546 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 56.7646 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 172.8783 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 177.8297 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -59.3511 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 56.7626 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 55.0105 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 177.8297 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -66.0567 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 178.738 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -28.0256 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 72.1959 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 14.4538 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 167.6902 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -92.0883 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 66.0546 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -177.8297 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -55.0105 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -56.7646 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 59.3511 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -177.8297 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -172.8783 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -56.7626 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 66.0567 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -92.09 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 72.1941 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 167.6951 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -28.0208 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 14.4433 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 178.7274 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -72.1959 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -178.738 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 28.0256 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 92.0883 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -14.4538 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -167.6902 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 1.533496 0.253074 0.503878 2 1 0 1.526383 1.309360 0.315691 3 1 0 2.492977 -0.219478 0.403461 4 6 0 0.570237 -0.303540 1.322865 5 1 0 0.712804 -1.316261 1.657107 6 6 0 -0.685042 0.256623 1.460895 7 1 0 -1.417670 -0.213184 2.090605 8 1 0 -0.814215 1.313137 1.325437 9 6 0 -1.533496 -0.253074 -0.503878 10 1 0 -1.526383 -1.309360 -0.315691 11 1 0 -2.492977 0.219478 -0.403461 12 6 0 -0.570237 0.303540 -1.322865 13 1 0 -0.712804 1.316261 -1.657107 14 6 0 0.685042 -0.256623 -1.460895 15 1 0 1.417670 0.213184 -2.090605 16 1 0 0.814215 -1.313137 -1.325437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072942 0.000000 3 H 1.074240 1.810898 0.000000 4 C 1.381458 2.128394 2.132908 0.000000 5 H 2.113359 3.058626 2.437945 1.075941 0.000000 6 C 2.416155 2.703729 3.382993 1.381507 2.113395 7 H 3.382969 3.759775 4.259067 2.132924 2.437954 8 H 2.703782 2.549118 3.759849 2.128464 3.058681 9 C 3.267751 3.532104 4.127575 2.786616 3.293340 10 H 3.532104 4.071329 4.226142 2.844707 2.984282 11 H 4.127575 4.226142 5.069865 3.554860 4.108706 12 C 2.786616 2.844707 3.554860 2.944336 3.626318 13 H 3.293340 2.984282 4.108706 3.626318 4.466156 14 C 2.200000 2.513248 2.597274 2.786522 3.293257 15 H 2.597374 2.646447 2.750245 3.554845 4.108696 16 H 2.513320 3.174582 2.646397 2.844699 2.984269 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072966 1.810883 0.000000 9 C 2.200000 2.597374 2.513320 0.000000 10 H 2.513248 2.646447 3.174582 1.072942 0.000000 11 H 2.597274 2.750245 2.646397 1.074240 1.810898 12 C 2.786522 3.554845 2.844699 1.381458 2.128394 13 H 3.293257 4.108696 2.984269 2.113359 3.058626 14 C 3.267631 4.127522 3.532077 2.416155 2.703729 15 H 4.127522 5.069858 4.226174 3.382969 3.759775 16 H 3.532077 4.226174 4.071392 2.703782 2.549118 11 12 13 14 15 11 H 0.000000 12 C 2.132908 0.000000 13 H 2.437945 1.075941 0.000000 14 C 3.382993 1.381507 2.113395 0.000000 15 H 4.259067 2.132924 2.437954 1.074243 0.000000 16 H 3.759849 2.128464 3.058681 1.072966 1.810883 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533496 0.253074 0.503878 2 1 0 1.526383 1.309360 0.315691 3 1 0 2.492977 -0.219478 0.403461 4 6 0 0.570237 -0.303540 1.322865 5 1 0 0.712804 -1.316261 1.657107 6 6 0 -0.685042 0.256623 1.460895 7 1 0 -1.417670 -0.213184 2.090605 8 1 0 -0.814215 1.313137 1.325437 9 6 0 -1.533496 -0.253074 -0.503878 10 1 0 -1.526383 -1.309360 -0.315691 11 1 0 -2.492977 0.219478 -0.403461 12 6 0 -0.570237 0.303540 -1.322865 13 1 0 -0.712804 1.316261 -1.657107 14 6 0 0.685042 -0.256623 -1.460895 15 1 0 1.417670 0.213184 -2.090605 16 1 0 0.814215 -1.313137 -1.325437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608612 3.6641348 2.3301565 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7130780884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615184881 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17056 -11.16991 -11.16965 -11.16941 -11.15292 Alpha occ. eigenvalues -- -11.15290 -1.08952 -1.03939 -0.94003 -0.87941 Alpha occ. eigenvalues -- -0.75811 -0.74724 -0.65312 -0.63691 -0.60326 Alpha occ. eigenvalues -- -0.57875 -0.52967 -0.51248 -0.50417 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30265 -0.30061 Alpha virt. eigenvalues -- 0.15808 0.16890 0.28186 0.28802 0.31320 Alpha virt. eigenvalues -- 0.31958 0.32711 0.32982 0.37701 0.38165 Alpha virt. eigenvalues -- 0.38740 0.38751 0.41742 0.53955 0.53989 Alpha virt. eigenvalues -- 0.58236 0.58618 0.87530 0.88078 0.88564 Alpha virt. eigenvalues -- 0.93227 0.98207 0.99645 1.06223 1.07141 Alpha virt. eigenvalues -- 1.07232 1.08340 1.11645 1.13221 1.18320 Alpha virt. eigenvalues -- 1.24303 1.29992 1.30316 1.31632 1.33884 Alpha virt. eigenvalues -- 1.34732 1.38117 1.40396 1.41086 1.43295 Alpha virt. eigenvalues -- 1.46204 1.51076 1.60769 1.64763 1.65646 Alpha virt. eigenvalues -- 1.75743 1.86337 1.97285 2.23392 2.26177 Alpha virt. eigenvalues -- 2.66248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304052 0.397079 0.389694 0.441348 -0.040901 -0.105983 2 H 0.397079 0.469817 -0.023625 -0.051709 0.002197 0.000584 3 H 0.389694 -0.023625 0.470858 -0.046042 -0.002134 0.003060 4 C 0.441348 -0.051709 -0.046042 5.272688 0.405850 0.441366 5 H -0.040901 0.002197 -0.002134 0.405850 0.464270 -0.040896 6 C -0.105983 0.000584 0.003060 0.441366 -0.040896 5.304056 7 H 0.003060 -0.000016 -0.000058 -0.046042 -0.002134 0.389689 8 H 0.000585 0.001818 -0.000016 -0.051704 0.002197 0.397072 9 C -0.016845 0.000322 0.000123 -0.036307 0.000131 0.096411 10 H 0.000322 0.000002 -0.000005 -0.003737 0.000266 -0.011837 11 H 0.000123 -0.000005 0.000000 0.000511 -0.000007 -0.006586 12 C -0.036307 -0.003737 0.000511 -0.038511 0.000026 -0.036317 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000131 14 C 0.096411 -0.011837 -0.006586 -0.036317 0.000131 -0.016851 15 H -0.006586 -0.000245 -0.000047 0.000511 -0.000007 0.000124 16 H -0.011836 0.000523 -0.000245 -0.003737 0.000266 0.000322 7 8 9 10 11 12 1 C 0.003060 0.000585 -0.016845 0.000322 0.000123 -0.036307 2 H -0.000016 0.001818 0.000322 0.000002 -0.000005 -0.003737 3 H -0.000058 -0.000016 0.000123 -0.000005 0.000000 0.000511 4 C -0.046042 -0.051704 -0.036307 -0.003737 0.000511 -0.038511 5 H -0.002134 0.002197 0.000131 0.000266 -0.000007 0.000026 6 C 0.389689 0.397072 0.096411 -0.011837 -0.006586 -0.036317 7 H 0.470876 -0.023630 -0.006586 -0.000245 -0.000047 0.000511 8 H -0.023630 0.469838 -0.011836 0.000523 -0.000245 -0.003737 9 C -0.006586 -0.011836 5.304052 0.397079 0.389694 0.441348 10 H -0.000245 0.000523 0.397079 0.469817 -0.023625 -0.051709 11 H -0.000047 -0.000245 0.389694 -0.023625 0.470858 -0.046042 12 C 0.000511 -0.003737 0.441348 -0.051709 -0.046042 5.272688 13 H -0.000007 0.000266 -0.040901 0.002197 -0.002134 0.405850 14 C 0.000124 0.000322 -0.105983 0.000584 0.003060 0.441366 15 H 0.000000 -0.000005 0.003060 -0.000016 -0.000058 -0.046042 16 H -0.000005 0.000002 0.000585 0.001818 -0.000016 -0.051704 13 14 15 16 1 C 0.000131 0.096411 -0.006586 -0.011836 2 H 0.000266 -0.011837 -0.000245 0.000523 3 H -0.000007 -0.006586 -0.000047 -0.000245 4 C 0.000026 -0.036317 0.000511 -0.003737 5 H 0.000003 0.000131 -0.000007 0.000266 6 C 0.000131 -0.016851 0.000124 0.000322 7 H -0.000007 0.000124 0.000000 -0.000005 8 H 0.000266 0.000322 -0.000005 0.000002 9 C -0.040901 -0.105983 0.003060 0.000585 10 H 0.002197 0.000584 -0.000016 0.001818 11 H -0.002134 0.003060 -0.000058 -0.000016 12 C 0.405850 0.441366 -0.046042 -0.051704 13 H 0.464270 -0.040896 -0.002134 0.002197 14 C -0.040896 5.304056 0.389689 0.397072 15 H -0.002134 0.389689 0.470876 -0.023630 16 H 0.002197 0.397072 -0.023630 0.469838 Mulliken charges: 1 1 C -0.414348 2 H 0.218566 3 H 0.214520 4 C -0.248194 5 H 0.210740 6 C -0.414345 7 H 0.214510 8 H 0.218551 9 C -0.414348 10 H 0.218566 11 H 0.214520 12 C -0.248194 13 H 0.210740 14 C -0.414345 15 H 0.214510 16 H 0.218551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018738 4 C -0.037454 6 C 0.018715 9 C 0.018738 12 C -0.037454 14 C 0.018715 Electronic spatial extent (au): = 594.6568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9311 YY= -36.6129 ZZ= -42.6643 XY= -0.7568 XZ= -3.0430 YZ= -1.7501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8050 YY= 2.1232 ZZ= -3.9282 XY= -0.7568 XZ= -3.0430 YZ= -1.7501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.0336 YYYY= -87.1266 ZZZZ= -413.9925 XXXY= -4.9019 XXXZ= -18.0154 YYYX= -0.9309 YYYZ= -2.6021 ZZZX= -30.7980 ZZZY= -12.5226 XXYY= -70.3538 XXZZ= -123.1709 YYZZ= -77.2104 XXYZ= -4.0288 YYXZ= -3.6243 ZZXY= -2.0168 N-N= 2.277130780884D+02 E-N=-9.936973494411D+02 KE= 2.311140230493D+02 Symmetry AG KE= 1.142061855599D+02 Symmetry AU KE= 1.169078374894D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004522319 -0.002621028 -0.009996671 2 1 0.000014134 -0.000020400 -0.000047693 3 1 -0.000013428 -0.000032091 0.000032028 4 6 -0.000063536 0.000053281 -0.000056829 5 1 0.000014478 -0.000026013 0.000036616 6 6 -0.004137482 -0.002618752 -0.010125742 7 1 0.000028344 -0.000037268 0.000004234 8 1 -0.000038538 -0.000037607 -0.000027749 9 6 0.004522319 0.002621028 0.009996671 10 1 -0.000014134 0.000020400 0.000047693 11 1 0.000013428 0.000032091 -0.000032028 12 6 0.000063536 -0.000053281 0.000056829 13 1 -0.000014478 0.000026013 -0.000036616 14 6 0.004137482 0.002618752 0.010125742 15 1 -0.000028344 0.000037268 -0.000004234 16 1 0.000038538 0.000037607 0.000027749 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125742 RMS 0.003251828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011311707 RMS 0.001705954 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071900 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532986 0.252784 0.502795 2 1 0 1.525872 1.309061 0.314556 3 1 0 2.492394 -0.219856 0.402105 4 6 0 0.570016 -0.303629 1.322274 5 1 0 0.712646 -1.316334 1.656539 6 6 0 -0.685122 0.256702 1.460807 7 1 0 -1.417584 -0.212991 2.090795 8 1 0 -0.814296 1.313209 1.325298 9 6 0 -1.533487 -0.253153 -0.503759 10 1 0 -1.526338 -1.309433 -0.315537 11 1 0 -2.493056 0.219285 -0.403653 12 6 0 -0.569959 0.303628 -1.322299 13 1 0 -0.712500 1.316334 -1.656602 14 6 0 0.685481 -0.256333 -1.459781 15 1 0 1.418258 0.213563 -2.089251 16 1 0 0.814690 -1.312837 -1.324287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072942 0.000000 3 H 1.074240 1.810916 0.000000 4 C 1.381467 2.128361 2.132901 0.000000 5 H 2.113342 3.058587 2.437904 1.075941 0.000000 6 C 2.416155 2.703672 3.382983 1.381497 2.113412 7 H 3.382980 3.759734 4.259067 2.132931 2.437996 8 H 2.703839 2.549118 3.759891 2.128496 3.058721 9 C 3.266861 3.531265 4.126672 2.785978 3.292772 10 H 3.531239 4.070566 4.225210 2.844076 2.983652 11 H 4.126959 4.225544 5.069202 3.554529 4.108411 12 C 2.784947 2.843008 3.553254 2.943140 3.625304 13 H 3.291859 2.982587 4.107249 3.625304 4.465297 14 C 2.197537 2.510974 2.594781 2.784852 3.291776 15 H 2.594880 2.643859 2.747449 3.553239 4.107240 16 H 2.511045 3.172686 2.643809 2.843001 2.982574 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072966 1.810864 0.000000 9 C 2.199817 2.597452 2.513201 0.000000 10 H 2.513129 2.646591 3.174522 1.072942 0.000000 11 H 2.597352 2.750595 2.646541 1.074240 1.810879 12 C 2.785883 3.554515 2.844068 1.381449 2.128426 13 H 3.292690 4.108401 2.983638 2.113376 3.058666 14 C 3.266741 4.126906 3.531212 2.416155 2.703786 15 H 4.126619 5.069195 4.225242 3.382959 3.759817 16 H 3.531238 4.225576 4.070629 2.703726 2.549118 11 12 13 14 15 11 H 0.000000 12 C 2.132915 0.000000 13 H 2.437987 1.075941 0.000000 14 C 3.383004 1.381516 2.113379 0.000000 15 H 4.259067 2.132917 2.437913 1.074243 0.000000 16 H 3.759807 2.128431 3.058641 1.072966 1.810901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.069369 -1.207877 -0.253489 2 1 0 0.894789 -1.274378 -1.310042 3 1 0 1.356632 -2.129340 0.218081 4 6 0 1.439598 0.000170 0.305084 5 1 0 1.801994 0.000181 1.318157 6 6 0 1.069978 1.208278 -0.253836 7 1 0 1.357660 2.129727 0.217510 8 1 0 0.895442 1.274740 -1.310423 9 6 0 -1.070453 1.207934 0.253858 10 1 0 -0.895874 1.274397 1.310413 11 1 0 -1.358317 2.129313 -0.217511 12 6 0 -1.439598 -0.000253 -0.305084 13 1 0 -1.801994 -0.000360 -1.318157 14 6 0 -1.068894 -1.208220 0.253468 15 1 0 -1.355976 -2.129754 -0.218080 16 1 0 -0.894356 -1.274720 1.310052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609265 3.6675640 2.3315260 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 227.7524674939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.591457 0.590182 -0.388480 0.388518 Ang= 107.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615241245 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004479650 -0.002559323 -0.010221592 2 1 0.000058170 -0.000001962 0.000023832 3 1 0.000004725 -0.000012317 0.000071024 4 6 -0.000265876 0.000059679 0.000175149 5 1 0.000005975 -0.000027602 0.000037318 6 6 -0.003929553 -0.002660164 -0.009997647 7 1 0.000021962 -0.000049717 -0.000010497 8 1 -0.000040588 -0.000043736 -0.000042798 9 6 0.004571927 0.002662027 0.009757460 10 1 -0.000004578 0.000026519 0.000059502 11 1 0.000019803 0.000044534 -0.000017291 12 6 -0.000244039 -0.000058862 0.000044874 13 1 -0.000020817 0.000027628 -0.000030911 14 6 0.004330169 0.002556666 0.010249074 15 1 -0.000044307 0.000017491 -0.000044160 16 1 0.000016676 0.000019140 -0.000053335 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249074 RMS 0.003250971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233811 RMS 0.001688330 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071900 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533487 0.253153 0.503759 2 1 0 1.526338 1.309433 0.315537 3 1 0 2.493056 -0.219285 0.403653 4 6 0 0.569959 -0.303628 1.322299 5 1 0 0.712500 -1.316334 1.656602 6 6 0 -0.685481 0.256333 1.459781 7 1 0 -1.418258 -0.213563 2.089251 8 1 0 -0.814690 1.312837 1.324287 9 6 0 -1.532986 -0.252784 -0.502795 10 1 0 -1.525872 -1.309061 -0.314556 11 1 0 -2.492394 0.219856 -0.402105 12 6 0 -0.570016 0.303629 -1.322274 13 1 0 -0.712646 1.316334 -1.656539 14 6 0 0.685122 -0.256702 -1.460807 15 1 0 1.417584 0.212991 -2.090795 16 1 0 0.814296 -1.313209 -1.325298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072942 0.000000 3 H 1.074240 1.810879 0.000000 4 C 1.381449 2.128426 2.132915 0.000000 5 H 2.113376 3.058666 2.437987 1.075941 0.000000 6 C 2.416155 2.703786 3.383004 1.381516 2.113379 7 H 3.382959 3.759817 4.259067 2.132917 2.437913 8 H 2.703726 2.549118 3.759807 2.128431 3.058641 9 C 3.266861 3.531239 4.126959 2.784947 3.291859 10 H 3.531265 4.070566 4.225544 2.843008 2.982587 11 H 4.126672 4.225210 5.069202 3.553254 4.107249 12 C 2.785978 2.844076 3.554529 2.943140 3.625304 13 H 3.292772 2.983652 4.108411 3.625304 4.465297 14 C 2.199817 2.513129 2.597352 2.785883 3.292690 15 H 2.597452 2.646591 2.750595 3.554515 4.108401 16 H 2.513201 3.174522 2.646541 2.844068 2.983638 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072966 1.810901 0.000000 9 C 2.197537 2.594880 2.511045 0.000000 10 H 2.510974 2.643859 3.172686 1.072942 0.000000 11 H 2.594781 2.747449 2.643809 1.074240 1.810916 12 C 2.784852 3.553239 2.843001 1.381467 2.128361 13 H 3.291776 4.107240 2.982574 2.113342 3.058587 14 C 3.266741 4.126619 3.531238 2.416155 2.703672 15 H 4.126906 5.069195 4.225576 3.382980 3.759734 16 H 3.531212 4.225242 4.070629 2.703839 2.549118 11 12 13 14 15 11 H 0.000000 12 C 2.132901 0.000000 13 H 2.437904 1.075941 0.000000 14 C 3.382983 1.381497 2.113412 0.000000 15 H 4.259067 2.132931 2.437996 1.074243 0.000000 16 H 3.759891 2.128496 3.058721 1.072966 1.810864 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 1.070453 -1.207934 -0.253858 2 1 0 0.895874 -1.274397 -1.310413 3 1 0 1.358317 -2.129313 0.217511 4 6 0 1.439598 0.000253 0.305084 5 1 0 1.801994 0.000360 1.318157 6 6 0 1.068894 1.208220 -0.253468 7 1 0 1.355976 2.129754 0.218080 8 1 0 0.894356 1.274720 -1.310052 9 6 0 -1.069369 1.207877 0.253489 10 1 0 -0.894789 1.274378 1.310042 11 1 0 -1.356632 2.129340 -0.218081 12 6 0 -1.439598 -0.000170 -0.305084 13 1 0 -1.801994 -0.000181 -1.318157 14 6 0 -1.069978 -1.208278 0.253836 15 1 0 -1.357660 -2.129727 -0.217510 16 1 0 -0.895442 -1.274740 1.310423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609265 3.6675640 2.3315260 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 227.7524674939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615241245 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004571932 -0.002662029 -0.009757457 2 1 0.000004581 -0.000026518 -0.000059499 3 1 -0.000019801 -0.000044534 0.000017289 4 6 0.000244037 0.000058859 -0.000044871 5 1 0.000020816 -0.000027624 0.000030910 6 6 -0.004330159 -0.002556668 -0.010249072 7 1 0.000044305 -0.000017490 0.000044163 8 1 -0.000016680 -0.000019139 0.000053333 9 6 0.004479656 0.002559325 0.010221583 10 1 -0.000058171 0.000001961 -0.000023828 11 1 -0.000004728 0.000012317 -0.000071024 12 6 0.000265873 -0.000059675 -0.000175149 13 1 -0.000005975 0.000027597 -0.000037316 14 6 0.003929548 0.002660166 0.009997649 15 1 -0.000021959 0.000049717 0.000010497 16 1 0.000040588 0.000043735 0.000042794 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249072 RMS 0.003250970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233806 RMS 0.001688329 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 --- -0.04997 0.00790 0.01522 0.01790 0.02375 Eigenvalues --- 0.02412 0.03565 0.04670 0.06018 0.06104 Eigenvalues --- 0.06212 0.06347 0.06737 0.07183 0.07291 Eigenvalues --- 0.07919 0.07991 0.07995 0.08307 0.08367 Eigenvalues --- 0.08960 0.09372 0.11169 0.13941 0.15169 Eigenvalues --- 0.15471 0.16910 0.22055 0.36489 0.36489 Eigenvalues --- 0.36699 0.36699 0.36699 0.36700 0.36858 Eigenvalues --- 0.36858 0.36861 0.36862 0.44524 0.48128 Eigenvalues --- 0.48831 0.48852 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62216 -0.60968 0.11281 0.11281 -0.11104 A18 R14 R3 R6 R12 1 -0.11104 0.09019 0.09018 -0.08977 -0.08976 RFO step: Lambda0=3.993391076D-07 Lambda=-6.94794161D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.03286808 RMS(Int)= 0.00120226 Iteration 2 RMS(Cart)= 0.00159943 RMS(Int)= 0.00018779 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 -0.00001 0.00000 0.00012 0.00012 2.02768 R2 2.03002 0.00000 0.00000 0.00057 0.00057 2.03059 R3 2.61058 -0.00016 0.00000 0.00180 0.00181 2.61238 R4 4.15740 -0.01131 0.00000 -0.21007 -0.21007 3.94733 R5 2.03323 0.00004 0.00000 0.00020 0.00020 2.03344 R6 2.61067 -0.00021 0.00000 0.00302 0.00302 2.61369 R7 2.03002 0.00000 0.00000 0.00058 0.00058 2.03061 R8 2.02761 -0.00003 0.00000 0.00014 0.00014 2.02775 R9 4.15740 -0.01131 0.00000 -0.20441 -0.20442 3.95298 R10 2.02757 -0.00001 0.00000 0.00017 0.00017 2.02773 R11 2.03002 0.00000 0.00000 0.00058 0.00058 2.03060 R12 2.61058 -0.00016 0.00000 0.00309 0.00308 2.61366 R13 2.03323 0.00004 0.00000 0.00020 0.00020 2.03344 R14 2.61067 -0.00021 0.00000 0.00174 0.00174 2.61241 R15 2.03002 0.00000 0.00000 0.00057 0.00057 2.03059 R16 2.02761 -0.00003 0.00000 0.00009 0.00009 2.02770 A1 2.00710 0.00001 0.00000 -0.00622 -0.00650 2.00060 A2 2.08981 0.00004 0.00000 -0.00537 -0.00594 2.08387 A3 1.63974 -0.00005 0.00000 0.01549 0.01550 1.65524 A4 2.09551 -0.00005 0.00000 -0.00782 -0.00806 2.08744 A5 1.73054 0.00002 0.00000 0.00790 0.00785 1.73838 A6 1.73878 0.00003 0.00000 0.01970 0.01992 1.75870 A7 2.06124 0.00003 0.00000 0.00285 0.00278 2.06402 A8 2.12872 -0.00005 0.00000 -0.01502 -0.01559 2.11313 A9 2.06123 0.00003 0.00000 0.00300 0.00293 2.06416 A10 2.09546 -0.00004 0.00000 -0.00753 -0.00778 2.08768 A11 2.08982 0.00004 0.00000 -0.00599 -0.00656 2.08326 A12 1.73884 0.00002 0.00000 0.01872 0.01893 1.75776 A13 2.00703 0.00001 0.00000 -0.00644 -0.00675 2.00028 A14 1.73065 0.00002 0.00000 0.00879 0.00873 1.73938 A15 1.63980 -0.00005 0.00000 0.01680 0.01682 1.65662 A16 1.63974 -0.00005 0.00000 0.01683 0.01685 1.65659 A17 1.73054 0.00002 0.00000 0.00883 0.00877 1.73931 A18 1.73878 0.00003 0.00000 0.01876 0.01897 1.75775 A19 2.00710 0.00001 0.00000 -0.00647 -0.00679 2.00031 A20 2.08981 0.00004 0.00000 -0.00597 -0.00654 2.08327 A21 2.09551 -0.00005 0.00000 -0.00756 -0.00781 2.08770 A22 2.06124 0.00003 0.00000 0.00301 0.00294 2.06418 A23 2.12872 -0.00005 0.00000 -0.01502 -0.01559 2.11313 A24 2.06123 0.00003 0.00000 0.00284 0.00277 2.06400 A25 1.73884 0.00002 0.00000 0.01966 0.01988 1.75872 A26 1.73065 0.00002 0.00000 0.00786 0.00780 1.73845 A27 1.63980 -0.00005 0.00000 0.01546 0.01547 1.65527 A28 2.09546 -0.00004 0.00000 -0.00779 -0.00804 2.08742 A29 2.08982 0.00004 0.00000 -0.00539 -0.00596 2.08386 A30 2.00703 0.00001 0.00000 -0.00619 -0.00647 2.00056 D1 -2.92683 -0.00001 0.00000 0.02214 0.02209 -2.90474 D2 0.48906 -0.00001 0.00000 0.06007 0.05992 0.54898 D3 -0.25208 0.00000 0.00000 -0.02645 -0.02637 -0.27845 D4 -3.11938 0.00000 0.00000 0.01148 0.01146 -3.10792 D5 1.60727 0.00003 0.00000 -0.00676 -0.00677 1.60050 D6 -1.26002 0.00002 0.00000 0.03117 0.03106 -1.22896 D7 -1.15287 0.00001 0.00000 0.00263 0.00249 -1.15038 D8 0.99073 -0.00002 0.00000 0.00270 0.00266 0.99339 D9 3.01729 -0.00002 0.00000 0.00089 0.00074 3.01803 D10 3.10371 0.00001 0.00000 0.00446 0.00443 3.10814 D11 -1.03587 -0.00002 0.00000 0.00454 0.00460 -1.03127 D12 0.99069 -0.00002 0.00000 0.00273 0.00268 0.99338 D13 0.96011 0.00004 0.00000 0.00439 0.00426 0.96438 D14 3.10371 0.00001 0.00000 0.00447 0.00444 3.10815 D15 -1.15291 0.00001 0.00000 0.00266 0.00252 -1.15039 D16 3.11957 -0.00001 0.00000 -0.01207 -0.01206 3.10751 D17 -0.48914 0.00001 0.00000 -0.06197 -0.06182 -0.55096 D18 1.26006 -0.00003 0.00000 -0.03228 -0.03218 1.22787 D19 0.25227 -0.00001 0.00000 0.02588 0.02580 0.27807 D20 2.92675 0.00001 0.00000 -0.02402 -0.02396 2.90279 D21 -1.60724 -0.00003 0.00000 0.00566 0.00567 -1.60157 D22 1.15287 -0.00001 0.00000 -0.00126 -0.00113 1.15174 D23 -3.10371 -0.00001 0.00000 -0.00294 -0.00289 -3.10660 D24 -0.96011 -0.00004 0.00000 -0.00258 -0.00245 -0.96256 D25 -0.99073 0.00002 0.00000 -0.00162 -0.00158 -0.99231 D26 1.03587 0.00002 0.00000 -0.00329 -0.00334 1.03253 D27 -3.10371 -0.00001 0.00000 -0.00294 -0.00289 -3.10661 D28 -3.01729 0.00002 0.00000 0.00003 0.00016 -3.01714 D29 -0.99069 0.00002 0.00000 -0.00164 -0.00160 -0.99230 D30 1.15291 -0.00001 0.00000 -0.00129 -0.00116 1.15175 D31 -1.60727 -0.00003 0.00000 0.00569 0.00570 -1.60158 D32 1.26002 -0.00002 0.00000 -0.03226 -0.03216 1.22786 D33 2.92683 0.00001 0.00000 -0.02406 -0.02400 2.90283 D34 -0.48906 0.00001 0.00000 -0.06201 -0.06186 -0.55091 D35 0.25208 0.00000 0.00000 0.02598 0.02589 0.27798 D36 3.11938 0.00000 0.00000 -0.01197 -0.01197 3.10741 D37 -1.26006 0.00003 0.00000 0.03119 0.03108 -1.22897 D38 -3.11957 0.00001 0.00000 0.01157 0.01155 -3.10802 D39 0.48914 -0.00001 0.00000 0.06003 0.05988 0.54902 D40 1.60724 0.00003 0.00000 -0.00673 -0.00675 1.60050 D41 -0.25227 0.00001 0.00000 -0.02636 -0.02628 -0.27855 D42 -2.92675 -0.00001 0.00000 0.02210 0.02205 -2.90469 Item Value Threshold Converged? Maximum Force 0.011312 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.097712 0.001800 NO RMS Displacement 0.034345 0.001200 NO Predicted change in Energy=-3.491351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507865 0.241817 0.455602 2 1 0 1.506171 1.300537 0.281117 3 1 0 2.470872 -0.225747 0.362668 4 6 0 0.559966 -0.308588 1.297985 5 1 0 0.705167 -1.319476 1.636958 6 6 0 -0.702409 0.245177 1.410829 7 1 0 -1.431268 -0.220069 2.048770 8 1 0 -0.824958 1.304401 1.290683 9 6 0 -1.508931 -0.241641 -0.456862 10 1 0 -1.508457 -1.300657 -0.284011 11 1 0 -2.471837 0.226337 -0.364881 12 6 0 -0.559141 0.308587 -1.298341 13 1 0 -0.703341 1.319474 -1.637746 14 6 0 0.702593 -0.245351 -1.409188 15 1 0 1.432213 0.219479 -2.046549 16 1 0 0.825494 -1.304279 -1.287034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073004 0.000000 3 H 1.074540 1.807441 0.000000 4 C 1.382414 2.125702 2.129141 0.000000 5 H 2.116025 3.056859 2.436754 1.076049 0.000000 6 C 2.407857 2.695896 3.374925 1.383105 2.116729 7 H 3.374911 3.750385 4.250843 2.129912 2.437753 8 H 2.696017 2.540354 3.750341 2.125983 3.057110 9 C 3.188632 3.466087 4.063338 2.713725 3.232343 10 H 3.467629 4.021637 4.172372 2.786626 2.930974 11 H 4.063430 4.170823 5.016382 3.499014 4.060820 12 C 2.711695 2.782834 3.496490 2.893824 3.586788 13 H 3.229996 2.926488 4.057707 3.586788 4.435272 14 C 2.088837 2.427476 2.503332 2.711666 3.229978 15 H 2.503394 2.567525 2.661083 3.496510 4.057734 16 H 2.427514 3.115684 2.567492 2.782846 2.926507 6 7 8 9 10 6 C 0.000000 7 H 1.074550 0.000000 8 H 1.073038 1.807296 0.000000 9 C 2.091827 2.506929 2.431456 0.000000 10 H 2.431419 2.572061 3.119801 1.073030 0.000000 11 H 2.506867 2.666042 2.572028 1.074548 1.807305 12 C 2.713697 3.499034 2.786638 1.383090 2.125966 13 H 3.232325 4.060846 2.930992 2.116728 3.057106 14 C 3.188596 4.063432 3.467629 2.407857 2.696004 15 H 4.063340 5.016410 4.172409 3.374917 3.750320 16 H 3.466088 4.170861 4.021670 2.695909 2.540354 11 12 13 14 15 11 H 0.000000 12 C 2.129911 0.000000 13 H 2.437768 1.076049 0.000000 14 C 3.374919 1.382428 2.116026 0.000000 15 H 4.250843 2.129143 2.436739 1.074542 0.000000 16 H 3.750406 2.125719 3.056863 1.073012 1.807431 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 1.012276 -1.203649 -0.257387 2 1 0 0.837002 -1.269660 -1.313918 3 1 0 1.314771 -2.125367 0.204748 4 6 0 1.417691 -0.000397 0.289322 5 1 0 1.800175 -0.000916 1.295099 6 6 0 1.013721 1.204208 -0.257224 7 1 0 1.317041 2.125476 0.205292 8 1 0 0.840457 1.270691 -1.314093 9 6 0 -1.013858 1.204115 0.257233 10 1 0 -0.840563 1.270600 1.314088 11 1 0 -1.317193 2.125364 -0.205305 12 6 0 -1.417691 -0.000515 -0.289322 13 1 0 -1.800174 -0.001087 -1.295099 14 6 0 -1.012139 -1.203742 0.257379 15 1 0 -1.314619 -2.125478 -0.204735 16 1 0 -0.836896 -1.269752 1.313923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956903 3.9013828 2.4279922 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 230.5976997751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000004 -0.006551 0.000060 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618535504 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 -0.000822874 -0.000842816 -0.006730800 2 1 0.000696087 0.000454987 0.000846025 3 1 0.000615131 0.000258830 0.000310944 4 6 0.000489725 -0.000750309 0.002922012 5 1 -0.000064538 0.000093123 -0.000084522 6 6 -0.003583542 -0.001175399 -0.005212535 7 1 -0.000186498 0.000188761 0.000589958 8 1 0.000056547 0.000400048 0.000871543 9 6 0.001334699 0.001183341 0.006200080 10 1 -0.000599555 -0.000404690 -0.000640438 11 1 -0.000560446 -0.000190078 -0.000274111 12 6 -0.001766795 0.000752328 -0.002371054 13 1 0.000015138 -0.000093025 0.000105820 14 6 0.004319885 0.000832835 0.005204736 15 1 0.000197050 -0.000257594 -0.000654901 16 1 -0.000140015 -0.000450342 -0.001082757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006730800 RMS 0.002048479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721423 RMS 0.000821786 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 --- -0.04980 0.00816 0.01445 0.01862 0.02386 Eigenvalues --- 0.02436 0.03561 0.04606 0.06028 0.06150 Eigenvalues --- 0.06266 0.06328 0.06897 0.07165 0.07307 Eigenvalues --- 0.07841 0.07999 0.08008 0.08430 0.08449 Eigenvalues --- 0.09091 0.09399 0.11326 0.14189 0.14965 Eigenvalues --- 0.15306 0.16922 0.22067 0.36489 0.36489 Eigenvalues --- 0.36699 0.36699 0.36699 0.36703 0.36858 Eigenvalues --- 0.36859 0.36862 0.36862 0.44392 0.47980 Eigenvalues --- 0.48832 0.48982 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 -0.62172 0.61160 -0.11259 -0.11258 0.11049 A18 R14 R3 R6 R12 1 0.11049 -0.09042 -0.09041 0.08976 0.08975 RFO step: Lambda0=7.319999527D-09 Lambda=-1.60962347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993933 RMS(Int)= 0.00036457 Iteration 2 RMS(Cart)= 0.00026352 RMS(Int)= 0.00026227 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00031 0.00000 0.00161 0.00161 2.02929 R2 2.03059 0.00041 0.00000 0.00242 0.00242 2.03301 R3 2.61238 0.00292 0.00000 0.01190 0.01189 2.62428 R4 3.94733 -0.00347 0.00000 -0.14506 -0.14506 3.80227 R5 2.03344 -0.00012 0.00000 -0.00054 -0.00054 2.03290 R6 2.61369 0.00213 0.00000 0.01076 0.01076 2.62445 R7 2.03061 0.00040 0.00000 0.00236 0.00236 2.03297 R8 2.02775 0.00029 0.00000 0.00160 0.00160 2.02935 R9 3.95298 -0.00372 0.00000 -0.14736 -0.14736 3.80562 R10 2.02773 0.00030 0.00000 0.00161 0.00161 2.02934 R11 2.03060 0.00040 0.00000 0.00237 0.00237 2.03297 R12 2.61366 0.00214 0.00000 0.01078 0.01078 2.62444 R13 2.03344 -0.00012 0.00000 -0.00054 -0.00054 2.03290 R14 2.61241 0.00291 0.00000 0.01188 0.01188 2.62429 R15 2.03059 0.00041 0.00000 0.00242 0.00242 2.03301 R16 2.02770 0.00031 0.00000 0.00160 0.00160 2.02929 A1 2.00060 -0.00027 0.00000 -0.01293 -0.01350 1.98709 A2 2.08387 -0.00026 0.00000 -0.00902 -0.00984 2.07403 A3 1.65524 0.00066 0.00000 0.02490 0.02498 1.68021 A4 2.08744 0.00009 0.00000 -0.00649 -0.00690 2.08055 A5 1.73838 0.00027 0.00000 0.01303 0.01300 1.75138 A6 1.75870 -0.00005 0.00000 0.01939 0.01950 1.77820 A7 2.06402 -0.00009 0.00000 -0.00140 -0.00148 2.06254 A8 2.11313 0.00016 0.00000 -0.00812 -0.00878 2.10435 A9 2.06416 -0.00014 0.00000 -0.00194 -0.00202 2.06215 A10 2.08768 0.00002 0.00000 -0.00698 -0.00738 2.08030 A11 2.08326 -0.00017 0.00000 -0.00842 -0.00921 2.07406 A12 1.75776 0.00011 0.00000 0.01978 0.01989 1.77766 A13 2.00028 -0.00022 0.00000 -0.01236 -0.01289 1.98739 A14 1.73938 0.00021 0.00000 0.01239 0.01237 1.75175 A15 1.65662 0.00043 0.00000 0.02362 0.02368 1.68030 A16 1.65659 0.00043 0.00000 0.02366 0.02372 1.68031 A17 1.73931 0.00021 0.00000 0.01245 0.01244 1.75175 A18 1.75775 0.00011 0.00000 0.01980 0.01992 1.77766 A19 2.00031 -0.00022 0.00000 -0.01239 -0.01292 1.98739 A20 2.08327 -0.00017 0.00000 -0.00843 -0.00922 2.07405 A21 2.08770 0.00002 0.00000 -0.00700 -0.00740 2.08030 A22 2.06418 -0.00014 0.00000 -0.00197 -0.00204 2.06214 A23 2.11313 0.00016 0.00000 -0.00812 -0.00878 2.10435 A24 2.06400 -0.00008 0.00000 -0.00137 -0.00146 2.06255 A25 1.75872 -0.00005 0.00000 0.01937 0.01948 1.77820 A26 1.73845 0.00027 0.00000 0.01296 0.01293 1.75138 A27 1.65527 0.00066 0.00000 0.02486 0.02493 1.68021 A28 2.08742 0.00010 0.00000 -0.00647 -0.00688 2.08055 A29 2.08386 -0.00026 0.00000 -0.00901 -0.00983 2.07404 A30 2.00056 -0.00027 0.00000 -0.01291 -0.01348 1.98709 D1 -2.90474 0.00054 0.00000 0.03190 0.03172 -2.87302 D2 0.54898 0.00078 0.00000 0.07373 0.07349 0.62247 D3 -0.27845 -0.00046 0.00000 -0.03289 -0.03275 -0.31121 D4 -3.10792 -0.00023 0.00000 0.00894 0.00901 -3.09890 D5 1.60050 -0.00013 0.00000 -0.00685 -0.00682 1.59368 D6 -1.22896 0.00011 0.00000 0.03499 0.03495 -1.19402 D7 -1.15038 -0.00015 0.00000 -0.00754 -0.00767 -1.15806 D8 0.99339 0.00003 0.00000 -0.00382 -0.00389 0.98950 D9 3.01803 -0.00005 0.00000 -0.00911 -0.00927 3.00876 D10 3.10814 -0.00007 0.00000 -0.00224 -0.00228 3.10586 D11 -1.03127 0.00011 0.00000 0.00147 0.00150 -1.02977 D12 0.99338 0.00003 0.00000 -0.00381 -0.00388 0.98949 D13 0.96438 -0.00025 0.00000 -0.00597 -0.00607 0.95831 D14 3.10815 -0.00007 0.00000 -0.00225 -0.00229 3.10586 D15 -1.15039 -0.00015 0.00000 -0.00754 -0.00767 -1.15806 D16 3.10751 0.00018 0.00000 -0.00916 -0.00922 3.09829 D17 -0.55096 -0.00068 0.00000 -0.07213 -0.07190 -0.62285 D18 1.22787 -0.00016 0.00000 -0.03450 -0.03446 1.19342 D19 0.27807 0.00041 0.00000 0.03259 0.03244 0.31051 D20 2.90279 -0.00045 0.00000 -0.03038 -0.03023 2.87256 D21 -1.60157 0.00007 0.00000 0.00724 0.00721 -1.59436 D22 1.15174 0.00012 0.00000 0.00686 0.00699 1.15873 D23 -3.10660 0.00003 0.00000 0.00180 0.00183 -3.10478 D24 -0.96256 0.00016 0.00000 0.00491 0.00501 -0.95755 D25 -0.99231 -0.00001 0.00000 0.00375 0.00381 -0.98850 D26 1.03253 -0.00010 0.00000 -0.00132 -0.00135 1.03118 D27 -3.10661 0.00003 0.00000 0.00180 0.00183 -3.10477 D28 -3.01714 0.00008 0.00000 0.00880 0.00897 -3.00817 D29 -0.99230 -0.00001 0.00000 0.00374 0.00380 -0.98849 D30 1.15175 0.00012 0.00000 0.00685 0.00699 1.15874 D31 -1.60158 0.00007 0.00000 0.00725 0.00722 -1.59436 D32 1.22786 -0.00015 0.00000 -0.03449 -0.03444 1.19342 D33 2.90283 -0.00045 0.00000 -0.03043 -0.03028 2.87255 D34 -0.55091 -0.00068 0.00000 -0.07218 -0.07194 -0.62286 D35 0.27798 0.00041 0.00000 0.03268 0.03253 0.31051 D36 3.10741 0.00019 0.00000 -0.00906 -0.00913 3.09829 D37 -1.22897 0.00011 0.00000 0.03500 0.03496 -1.19401 D38 -3.10802 -0.00022 0.00000 0.00904 0.00911 -3.09890 D39 0.54902 0.00078 0.00000 0.07369 0.07344 0.62247 D40 1.60050 -0.00013 0.00000 -0.00684 -0.00681 1.59368 D41 -0.27855 -0.00046 0.00000 -0.03280 -0.03266 -0.31120 D42 -2.90469 0.00054 0.00000 0.03185 0.03167 -2.87302 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.067665 0.001800 NO RMS Displacement 0.019912 0.001200 NO Predicted change in Energy=-8.690146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495197 0.233390 0.420260 2 1 0 1.508220 1.296268 0.267664 3 1 0 2.463016 -0.229517 0.340018 4 6 0 0.555356 -0.307144 1.288035 5 1 0 0.701357 -1.316508 1.630283 6 6 0 -0.719375 0.236887 1.376667 7 1 0 -1.442521 -0.223892 2.026352 8 1 0 -0.836583 1.300030 1.280675 9 6 0 -1.495691 -0.233333 -0.421055 10 1 0 -1.509158 -1.296266 -0.268693 11 1 0 -2.463250 0.230155 -0.341346 12 6 0 -0.555068 0.307143 -1.288159 13 1 0 -0.701131 1.316507 -1.630381 14 6 0 0.719615 -0.236943 -1.375763 15 1 0 1.443325 0.223253 -2.025269 16 1 0 0.836689 -1.300030 -1.279287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073855 0.000000 3 H 1.075822 1.801357 0.000000 4 C 1.388708 2.126038 2.131649 0.000000 5 H 2.120500 3.055218 2.439216 1.075763 0.000000 6 C 2.412273 2.704507 3.379318 1.388800 2.120339 7 H 3.379175 3.756427 4.254053 2.131562 2.438625 8 H 2.704669 2.554273 3.756555 2.126160 3.055119 9 C 3.141823 3.440566 4.031204 2.670811 3.195039 10 H 3.441025 4.014160 4.157721 2.768390 2.914257 11 H 4.031049 4.156930 4.994362 3.472111 4.036611 12 C 2.669780 2.766968 3.470993 2.871788 3.568214 13 H 3.194078 2.912768 4.035404 3.568214 4.419465 14 C 2.012074 2.381908 2.446100 2.669780 3.194074 15 H 2.446101 2.532412 2.615215 3.470993 4.035399 16 H 2.381905 3.095928 2.532407 2.766968 2.912763 6 7 8 9 10 6 C 0.000000 7 H 1.075800 0.000000 8 H 1.073883 1.801536 0.000000 9 C 2.013847 2.448003 2.383592 0.000000 10 H 2.383595 2.534099 3.097362 1.073882 0.000000 11 H 2.448002 2.618022 2.534093 1.075800 1.801536 12 C 2.670811 3.472111 2.768390 1.388796 2.126152 13 H 3.195036 4.036605 2.914252 2.120330 3.055108 14 C 3.141828 4.031053 3.441032 2.412273 2.704662 15 H 4.031207 4.994364 4.157727 3.379317 3.756548 16 H 3.440573 4.156936 4.014169 2.704515 2.554273 11 12 13 14 15 11 H 0.000000 12 C 2.131558 0.000000 13 H 2.438613 1.075763 0.000000 14 C 3.379176 1.388712 2.120509 0.000000 15 H 4.254053 2.131653 2.439228 1.075822 0.000000 16 H 3.756434 2.126046 3.055229 1.073857 1.801357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972669 -1.206061 -0.256956 2 1 0 0.814006 -1.276899 -1.316660 3 1 0 1.292597 -2.127177 0.197562 4 6 0 1.409170 -0.000154 0.275740 5 1 0 1.803706 -0.000126 1.276543 6 6 0 0.973595 1.206211 -0.256918 7 1 0 1.293923 2.126876 0.198178 8 1 0 0.815318 1.277373 -1.316686 9 6 0 -0.973595 1.206208 0.256920 10 1 0 -0.815322 1.277361 1.316688 11 1 0 -1.293924 2.126875 -0.198171 12 6 0 -1.409170 -0.000152 -0.275740 13 1 0 -1.803707 -0.000112 -1.276543 14 6 0 -0.972669 -1.206065 0.256954 15 1 0 -1.292596 -2.127179 -0.197568 16 1 0 -0.814001 -1.276912 1.316658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923240 4.0588164 2.4803812 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 232.0637115209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 -0.004368 0.000023 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619283786 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.000040265 0.000615451 -0.000480802 2 1 0.000362576 0.000378282 0.000377882 3 1 0.000103619 -0.000014005 0.000561986 4 6 0.000327189 -0.000778291 0.001547309 5 1 0.000012420 -0.000141636 -0.000035869 6 6 0.000088227 0.000510102 -0.000233030 7 1 0.000288222 -0.000013234 0.000421365 8 1 -0.000019973 0.000329048 0.000438113 9 6 0.000226260 -0.000512300 0.000097895 10 1 -0.000333846 -0.000329516 -0.000284704 11 1 -0.000108717 0.000012740 -0.000498694 12 6 -0.000893812 0.000779182 -0.001302817 13 1 0.000036550 0.000141554 0.000014752 14 6 0.000317547 -0.000614177 0.000360599 15 1 -0.000337773 0.000014582 -0.000461098 16 1 -0.000028223 -0.000377783 -0.000522886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547309 RMS 0.000472796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480080 RMS 0.000329597 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04948 0.00832 0.01434 0.01977 0.02399 Eigenvalues --- 0.02479 0.03551 0.04525 0.06022 0.06160 Eigenvalues --- 0.06217 0.06404 0.07043 0.07094 0.07287 Eigenvalues --- 0.07743 0.08007 0.08016 0.08450 0.08550 Eigenvalues --- 0.09243 0.09589 0.11506 0.14514 0.14757 Eigenvalues --- 0.15117 0.16980 0.22075 0.36489 0.36490 Eigenvalues --- 0.36699 0.36699 0.36699 0.36703 0.36858 Eigenvalues --- 0.36859 0.36862 0.36866 0.44329 0.47907 Eigenvalues --- 0.48832 0.48974 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.62031 -0.61573 0.11239 0.11239 -0.10937 A18 R14 R3 R6 R12 1 -0.10937 0.09068 0.09067 -0.08974 -0.08973 RFO step: Lambda0=2.541482879D-07 Lambda=-8.46523688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500750 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 0.00033 0.00000 0.00080 0.00080 2.03010 R2 2.03301 0.00006 0.00000 0.00006 0.00006 2.03307 R3 2.62428 0.00062 0.00000 0.00060 0.00060 2.62488 R4 3.80227 0.00148 0.00000 0.01791 0.01791 3.82018 R5 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R6 2.62445 0.00031 0.00000 0.00045 0.00045 2.62490 R7 2.03297 0.00007 0.00000 0.00009 0.00009 2.03306 R8 2.02935 0.00029 0.00000 0.00072 0.00072 2.03007 R9 3.80562 0.00148 0.00000 0.01422 0.01422 3.81984 R10 2.02934 0.00029 0.00000 0.00073 0.00073 2.03007 R11 2.03297 0.00007 0.00000 0.00009 0.00009 2.03306 R12 2.62444 0.00032 0.00000 0.00046 0.00046 2.62490 R13 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R14 2.62429 0.00062 0.00000 0.00060 0.00060 2.62488 R15 2.03301 0.00006 0.00000 0.00007 0.00007 2.03307 R16 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 A1 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98640 A2 2.07403 0.00006 0.00000 0.00081 0.00081 2.07484 A3 1.68021 0.00027 0.00000 0.00304 0.00304 1.68325 A4 2.08055 -0.00038 0.00000 -0.00356 -0.00356 2.07699 A5 1.75138 0.00031 0.00000 0.00317 0.00317 1.75456 A6 1.77820 0.00009 0.00000 0.00021 0.00021 1.77842 A7 2.06254 0.00014 0.00000 0.00035 0.00035 2.06289 A8 2.10435 -0.00038 0.00000 -0.00167 -0.00167 2.10268 A9 2.06215 0.00020 0.00000 0.00067 0.00067 2.06282 A10 2.08030 -0.00038 0.00000 -0.00337 -0.00338 2.07692 A11 2.07406 0.00010 0.00000 0.00090 0.00090 2.07495 A12 1.77766 0.00014 0.00000 0.00086 0.00086 1.77852 A13 1.98739 -0.00003 0.00000 -0.00086 -0.00087 1.98651 A14 1.75175 0.00027 0.00000 0.00260 0.00260 1.75435 A15 1.68030 0.00017 0.00000 0.00275 0.00275 1.68305 A16 1.68031 0.00017 0.00000 0.00274 0.00274 1.68305 A17 1.75175 0.00027 0.00000 0.00260 0.00260 1.75435 A18 1.77766 0.00013 0.00000 0.00085 0.00085 1.77852 A19 1.98739 -0.00003 0.00000 -0.00087 -0.00088 1.98651 A20 2.07405 0.00010 0.00000 0.00091 0.00091 2.07496 A21 2.08030 -0.00038 0.00000 -0.00337 -0.00338 2.07692 A22 2.06214 0.00020 0.00000 0.00068 0.00068 2.06282 A23 2.10435 -0.00038 0.00000 -0.00167 -0.00167 2.10268 A24 2.06255 0.00014 0.00000 0.00034 0.00034 2.06289 A25 1.77820 0.00009 0.00000 0.00022 0.00022 1.77842 A26 1.75138 0.00031 0.00000 0.00317 0.00317 1.75456 A27 1.68021 0.00027 0.00000 0.00304 0.00304 1.68325 A28 2.08055 -0.00038 0.00000 -0.00356 -0.00356 2.07699 A29 2.07404 0.00006 0.00000 0.00081 0.00080 2.07484 A30 1.98709 -0.00003 0.00000 -0.00068 -0.00069 1.98640 D1 -2.87302 0.00033 0.00000 0.00275 0.00275 -2.87026 D2 0.62247 0.00042 0.00000 0.00463 0.00462 0.62709 D3 -0.31121 -0.00035 0.00000 -0.00383 -0.00383 -0.31503 D4 -3.09890 -0.00025 0.00000 -0.00196 -0.00196 -3.10086 D5 1.59368 -0.00007 0.00000 -0.00130 -0.00130 1.59238 D6 -1.19402 0.00002 0.00000 0.00057 0.00057 -1.19345 D7 -1.15806 0.00015 0.00000 -0.00077 -0.00077 -1.15883 D8 0.98950 -0.00012 0.00000 -0.00337 -0.00337 0.98613 D9 3.00876 -0.00002 0.00000 -0.00263 -0.00263 3.00613 D10 3.10586 0.00005 0.00000 -0.00151 -0.00151 3.10435 D11 -1.02977 -0.00022 0.00000 -0.00410 -0.00411 -1.03388 D12 0.98949 -0.00012 0.00000 -0.00336 -0.00336 0.98613 D13 0.95831 0.00032 0.00000 0.00109 0.00109 0.95940 D14 3.10586 0.00005 0.00000 -0.00151 -0.00151 3.10435 D15 -1.15806 0.00015 0.00000 -0.00077 -0.00077 -1.15883 D16 3.09829 0.00021 0.00000 0.00233 0.00233 3.10062 D17 -0.62285 -0.00039 0.00000 -0.00414 -0.00414 -0.62699 D18 1.19342 -0.00006 0.00000 0.00000 0.00000 1.19341 D19 0.31051 0.00032 0.00000 0.00427 0.00427 0.31478 D20 2.87256 -0.00028 0.00000 -0.00220 -0.00220 2.87035 D21 -1.59436 0.00005 0.00000 0.00193 0.00193 -1.59243 D22 1.15873 -0.00015 0.00000 0.00033 0.00033 1.15906 D23 -3.10478 -0.00008 0.00000 0.00068 0.00068 -3.10410 D24 -0.95755 -0.00034 0.00000 -0.00171 -0.00171 -0.95926 D25 -0.98850 0.00011 0.00000 0.00271 0.00271 -0.98578 D26 1.03118 0.00018 0.00000 0.00306 0.00306 1.03424 D27 -3.10477 -0.00008 0.00000 0.00068 0.00068 -3.10410 D28 -3.00817 0.00004 0.00000 0.00236 0.00236 -3.00582 D29 -0.98849 0.00011 0.00000 0.00271 0.00271 -0.98579 D30 1.15874 -0.00015 0.00000 0.00032 0.00032 1.15906 D31 -1.59436 0.00005 0.00000 0.00193 0.00194 -1.59243 D32 1.19342 -0.00006 0.00000 0.00000 0.00000 1.19342 D33 2.87255 -0.00028 0.00000 -0.00220 -0.00220 2.87035 D34 -0.62286 -0.00039 0.00000 -0.00413 -0.00413 -0.62699 D35 0.31051 0.00032 0.00000 0.00427 0.00427 0.31478 D36 3.09829 0.00021 0.00000 0.00233 0.00233 3.10062 D37 -1.19401 0.00002 0.00000 0.00057 0.00057 -1.19345 D38 -3.09890 -0.00025 0.00000 -0.00196 -0.00196 -3.10086 D39 0.62247 0.00042 0.00000 0.00463 0.00463 0.62709 D40 1.59368 -0.00007 0.00000 -0.00130 -0.00130 1.59238 D41 -0.31120 -0.00035 0.00000 -0.00383 -0.00383 -0.31503 D42 -2.87302 0.00033 0.00000 0.00276 0.00276 -2.87026 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.015760 0.001800 NO RMS Displacement 0.005008 0.001200 NO Predicted change in Energy=-4.222555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496776 0.234665 0.424555 2 1 0 1.512291 1.298256 0.274181 3 1 0 2.464618 -0.228957 0.348357 4 6 0 0.557289 -0.306467 1.292851 5 1 0 0.703009 -1.316293 1.634403 6 6 0 -0.717580 0.238121 1.379783 7 1 0 -1.438384 -0.223049 2.031870 8 1 0 -0.834945 1.301883 1.286592 9 6 0 -1.496729 -0.234572 -0.424497 10 1 0 -1.512347 -1.298121 -0.273935 11 1 0 -2.464428 0.229304 -0.348140 12 6 0 -0.557244 0.306467 -1.292871 13 1 0 -0.702981 1.316293 -1.634415 14 6 0 0.717571 -0.238214 -1.379857 15 1 0 1.438355 0.222701 -2.032157 16 1 0 0.834728 -1.302017 -1.286720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074280 0.000000 3 H 1.075857 1.801334 0.000000 4 C 1.389028 2.127170 2.129784 0.000000 5 H 2.121148 3.056306 2.437104 1.075938 0.000000 6 C 2.411607 2.705285 3.377630 1.389038 2.121111 7 H 3.377593 3.756371 4.250609 2.129746 2.436951 8 H 2.705363 2.556269 3.756444 2.127239 3.056325 9 C 3.146768 3.448466 4.036038 2.678329 3.201256 10 H 3.448499 4.023684 4.164926 2.778775 2.924019 11 H 4.035867 4.164641 4.999060 3.480039 4.043761 12 C 2.678378 2.778898 3.480223 2.881636 3.576383 13 H 3.201282 2.924123 4.043867 3.576383 4.426340 14 C 2.021554 2.393358 2.457434 2.678380 3.201285 15 H 2.457436 2.545875 2.631360 3.480226 4.043871 16 H 2.393358 3.107559 2.545874 2.778899 2.924126 6 7 8 9 10 6 C 0.000000 7 H 1.075850 0.000000 8 H 1.074266 1.801387 0.000000 9 C 2.021370 2.457087 2.393006 0.000000 10 H 2.393005 2.545189 3.107110 1.074266 0.000000 11 H 2.457086 2.630938 2.545189 1.075850 1.801386 12 C 2.678331 3.480042 2.778776 1.389038 2.127240 13 H 3.201259 4.043765 2.924022 2.121113 3.056328 14 C 3.146771 4.035871 3.448500 2.411607 2.705365 15 H 4.036041 4.999064 4.164927 3.377630 3.756446 16 H 3.448467 4.164643 4.023685 2.705283 2.556269 11 12 13 14 15 11 H 0.000000 12 C 2.129747 0.000000 13 H 2.436954 1.075938 0.000000 14 C 3.377592 1.389027 2.121146 0.000000 15 H 4.250609 2.129783 2.437101 1.075857 0.000000 16 H 3.756369 2.127168 3.056303 1.074280 1.801335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977617 -1.205821 -0.256692 2 1 0 0.823741 -1.278066 -1.317438 3 1 0 1.300504 -2.125361 0.199003 4 6 0 1.413879 -0.000039 0.277316 5 1 0 1.805997 -0.000036 1.279256 6 6 0 0.977592 1.205786 -0.256598 7 1 0 1.300314 2.125248 0.199355 8 1 0 0.823587 1.278203 -1.317299 9 6 0 -0.977547 1.205820 0.256598 10 1 0 -0.823540 1.278234 1.317299 11 1 0 -1.300236 2.125293 -0.199356 12 6 0 -1.413879 0.000010 -0.277316 13 1 0 -1.805997 0.000024 -1.279256 14 6 0 -0.977661 -1.205787 0.256693 15 1 0 -1.300582 -2.125315 -0.199002 16 1 0 -0.823788 -1.278035 1.317438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931509 4.0288576 2.4703161 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 231.7353113280 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000633 0.000009 Ang= 0.07 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) = -231.619320338 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000203131 0.000142168 -0.000138004 2 1 -0.000051256 -0.000032446 -0.000066255 3 1 0.000114680 -0.000017229 0.000010469 4 6 -0.000132384 -0.000263007 -0.000307272 5 1 -0.000009785 0.000050001 -0.000033496 6 6 -0.000248106 0.000129940 0.000026643 7 1 -0.000071605 -0.000001116 0.000108354 8 1 -0.000001662 -0.000022068 -0.000057752 9 6 -0.000190041 -0.000128866 0.000162100 10 1 0.000041133 0.000022205 0.000040586 11 1 -0.000128038 0.000001494 -0.000022340 12 6 0.000132890 0.000262999 0.000307064 13 1 0.000017006 -0.000050010 0.000030387 14 6 0.000239496 -0.000143247 -0.000052704 15 1 0.000071122 0.000016874 -0.000090512 16 1 0.000013416 0.000032310 0.000082731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307272 RMS 0.000126955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269902 RMS 0.000090759 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04952 0.00822 0.01440 0.01948 0.02400 Eigenvalues --- 0.02409 0.03556 0.04524 0.06034 0.06157 Eigenvalues --- 0.06176 0.06227 0.07041 0.07111 0.07289 Eigenvalues --- 0.07733 0.07997 0.08005 0.08356 0.08553 Eigenvalues --- 0.09252 0.10461 0.11522 0.14743 0.15104 Eigenvalues --- 0.15495 0.16974 0.22075 0.36489 0.36501 Eigenvalues --- 0.36699 0.36699 0.36699 0.36711 0.36858 Eigenvalues --- 0.36859 0.36862 0.36891 0.44361 0.47914 Eigenvalues --- 0.48832 0.48899 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.62122 -0.61475 0.11349 0.11349 -0.10811 A18 R6 R12 R14 R3 1 -0.10811 -0.09096 -0.09095 0.08944 0.08943 RFO step: Lambda0=2.814856959D-10 Lambda=-4.26070410D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084664 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 R2 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R3 2.62488 0.00026 0.00000 0.00052 0.00052 2.62541 R4 3.82018 -0.00026 0.00000 -0.00156 -0.00156 3.81863 R5 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R7 2.03306 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81984 -0.00023 0.00000 -0.00115 -0.00115 3.81869 R10 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R11 2.03306 0.00011 0.00000 0.00029 0.00029 2.03335 R12 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R13 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62488 0.00026 0.00000 0.00053 0.00053 2.62541 R15 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 1.98640 -0.00001 0.00000 0.00004 0.00004 1.98644 A2 2.07484 -0.00003 0.00000 0.00019 0.00019 2.07502 A3 1.68325 0.00001 0.00000 -0.00009 -0.00009 1.68316 A4 2.07699 0.00006 0.00000 0.00007 0.00007 2.07706 A5 1.75456 0.00001 0.00000 0.00046 0.00045 1.75501 A6 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A7 2.06289 -0.00006 0.00000 -0.00028 -0.00028 2.06261 A8 2.10268 0.00014 0.00000 0.00096 0.00096 2.10364 A9 2.06282 -0.00005 0.00000 -0.00023 -0.00023 2.06258 A10 2.07692 0.00006 0.00000 0.00017 0.00017 2.07709 A11 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07503 A12 1.77852 -0.00008 0.00000 -0.00100 -0.00100 1.77751 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.75435 0.00002 0.00000 0.00061 0.00061 1.75496 A15 1.68305 0.00003 0.00000 0.00009 0.00009 1.68314 A16 1.68305 0.00003 0.00000 0.00009 0.00009 1.68314 A17 1.75435 0.00003 0.00000 0.00061 0.00061 1.75496 A18 1.77852 -0.00008 0.00000 -0.00101 -0.00100 1.77751 A19 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A20 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A21 2.07692 0.00006 0.00000 0.00017 0.00017 2.07709 A22 2.06282 -0.00005 0.00000 -0.00024 -0.00024 2.06258 A23 2.10268 0.00014 0.00000 0.00096 0.00096 2.10364 A24 2.06289 -0.00005 0.00000 -0.00028 -0.00028 2.06261 A25 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A26 1.75456 0.00001 0.00000 0.00045 0.00045 1.75501 A27 1.68325 0.00001 0.00000 -0.00009 -0.00009 1.68316 A28 2.07699 0.00006 0.00000 0.00007 0.00007 2.07706 A29 2.07484 -0.00003 0.00000 0.00019 0.00019 2.07502 A30 1.98640 -0.00001 0.00000 0.00004 0.00004 1.98644 D1 -2.87026 -0.00004 0.00000 -0.00058 -0.00058 -2.87084 D2 0.62709 -0.00014 0.00000 -0.00192 -0.00192 0.62517 D3 -0.31503 0.00002 0.00000 -0.00002 -0.00002 -0.31505 D4 -3.10086 -0.00008 0.00000 -0.00136 -0.00136 -3.10222 D5 1.59238 0.00001 0.00000 0.00000 0.00000 1.59238 D6 -1.19345 -0.00009 0.00000 -0.00135 -0.00135 -1.19479 D7 -1.15883 -0.00004 0.00000 -0.00040 -0.00040 -1.15922 D8 0.98613 0.00000 0.00000 -0.00046 -0.00046 0.98567 D9 3.00613 0.00000 0.00000 -0.00034 -0.00034 3.00579 D10 3.10435 -0.00004 0.00000 -0.00052 -0.00052 3.10384 D11 -1.03388 0.00000 0.00000 -0.00058 -0.00058 -1.03446 D12 0.98613 0.00000 0.00000 -0.00046 -0.00046 0.98567 D13 0.95940 -0.00008 0.00000 -0.00045 -0.00045 0.95895 D14 3.10435 -0.00004 0.00000 -0.00052 -0.00052 3.10384 D15 -1.15883 -0.00004 0.00000 -0.00040 -0.00040 -1.15922 D16 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D17 -0.62699 0.00012 0.00000 0.00193 0.00193 -0.62506 D18 1.19341 0.00009 0.00000 0.00144 0.00144 1.19485 D19 0.31478 -0.00001 0.00000 0.00025 0.00025 0.31503 D20 2.87035 0.00002 0.00000 0.00060 0.00060 2.87095 D21 -1.59243 -0.00001 0.00000 0.00011 0.00011 -1.59232 D22 1.15906 0.00004 0.00000 -0.00001 -0.00001 1.15905 D23 -3.10410 0.00004 0.00000 0.00010 0.00010 -3.10400 D24 -0.95926 0.00009 0.00000 0.00015 0.00015 -0.95911 D25 -0.98578 -0.00001 0.00000 -0.00006 -0.00006 -0.98584 D26 1.03424 -0.00001 0.00000 0.00005 0.00005 1.03430 D27 -3.10410 0.00004 0.00000 0.00010 0.00010 -3.10400 D28 -3.00582 -0.00001 0.00000 -0.00016 -0.00016 -3.00598 D29 -0.98579 -0.00001 0.00000 -0.00005 -0.00005 -0.98584 D30 1.15906 0.00004 0.00000 -0.00001 -0.00001 1.15905 D31 -1.59243 -0.00001 0.00000 0.00011 0.00011 -1.59232 D32 1.19342 0.00009 0.00000 0.00144 0.00144 1.19485 D33 2.87035 0.00002 0.00000 0.00060 0.00060 2.87095 D34 -0.62699 0.00012 0.00000 0.00193 0.00193 -0.62506 D35 0.31478 -0.00001 0.00000 0.00025 0.00025 0.31503 D36 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D37 -1.19345 -0.00009 0.00000 -0.00135 -0.00135 -1.19479 D38 -3.10086 -0.00008 0.00000 -0.00136 -0.00136 -3.10222 D39 0.62709 -0.00014 0.00000 -0.00192 -0.00192 0.62517 D40 1.59238 0.00001 0.00000 -0.00001 -0.00001 1.59238 D41 -0.31503 0.00002 0.00000 -0.00002 -0.00002 -0.31505 D42 -2.87026 -0.00004 0.00000 -0.00058 -0.00058 -2.87084 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.003095 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-2.131303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497113 0.234736 0.423930 2 1 0 1.512688 1.298251 0.273237 3 1 0 2.465112 -0.228998 0.348363 4 6 0 0.556679 -0.306550 1.291548 5 1 0 0.702242 -1.316409 1.632832 6 6 0 -0.718245 0.238363 1.379665 7 1 0 -1.438739 -0.222588 2.032498 8 1 0 -0.835623 1.302080 1.286221 9 6 0 -1.497102 -0.234812 -0.423933 10 1 0 -1.512543 -1.298316 -0.273189 11 1 0 -2.465131 0.228846 -0.348312 12 6 0 -0.556716 0.306550 -1.291532 13 1 0 -0.702368 1.316409 -1.632777 14 6 0 0.718256 -0.238287 -1.379672 15 1 0 1.438690 0.222740 -2.032518 16 1 0 0.835687 -1.302016 -1.286360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389305 2.127509 2.130194 0.000000 5 H 2.121159 3.056430 2.437219 1.075861 0.000000 6 C 2.412728 2.706401 3.378724 1.389290 2.121130 7 H 3.378737 3.757508 4.251635 2.130199 2.437207 8 H 2.706367 2.557481 3.757476 2.127492 3.056411 9 C 3.147169 3.448936 4.036782 2.676945 3.199570 10 H 3.448805 4.024023 4.165513 2.777351 2.922073 11 H 4.036803 4.165692 5.000227 3.479529 4.042894 12 C 2.676973 2.777481 3.479585 2.878861 3.573636 13 H 3.199653 2.922275 4.043034 3.573636 4.423671 14 C 2.020731 2.392526 2.457172 2.676973 3.199653 15 H 2.457173 2.545331 2.631769 3.479585 4.043035 16 H 2.392526 3.106776 2.545331 2.777481 2.922275 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 2.020762 2.457155 2.392534 0.000000 10 H 2.392534 2.545354 3.106772 1.074245 0.000000 11 H 2.457154 2.631640 2.545354 1.076001 1.801469 12 C 2.676945 3.479530 2.777351 1.389290 2.127492 13 H 3.199570 4.042895 2.922073 2.121130 3.056411 14 C 3.147169 4.036803 3.448805 2.412728 2.706368 15 H 4.036782 5.000227 4.165513 3.378723 3.757476 16 H 3.448936 4.165692 4.024023 2.706401 2.557481 11 12 13 14 15 11 H 0.000000 12 C 2.130199 0.000000 13 H 2.437207 1.075861 0.000000 14 C 3.378738 1.389305 2.121159 0.000000 15 H 4.251635 2.130195 2.437218 1.076002 0.000000 16 H 3.757509 2.127510 3.056430 1.074251 1.801457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977225 -1.206372 -0.256650 2 1 0 0.823196 -1.278800 -1.317331 3 1 0 1.300721 -2.125801 0.199179 4 6 0 1.412412 0.000018 0.277582 5 1 0 1.804115 0.000066 1.279603 6 6 0 0.977222 1.206356 -0.256726 7 1 0 1.300682 2.125834 0.199028 8 1 0 0.823095 1.278682 -1.317393 9 6 0 -0.977221 1.206357 0.256726 10 1 0 -0.823093 1.278682 1.317393 11 1 0 -1.300680 2.125835 -0.199028 12 6 0 -1.412412 0.000019 -0.277582 13 1 0 -1.804115 0.000068 -1.279603 14 6 0 -0.977225 -1.206372 0.256650 15 1 0 -1.300724 -2.125800 -0.199179 16 1 0 -0.823197 -1.278799 1.317331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895576 4.0334590 2.4711536 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 231.7446420597 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000058 -0.000009 Ang= -0.01 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) = -231.619322319 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000062440 -0.000010202 -0.000017295 2 1 -0.000026970 -0.000007149 0.000003335 3 1 -0.000006676 0.000003972 0.000022973 4 6 0.000004669 -0.000017181 0.000021501 5 1 0.000000247 -0.000000402 -0.000004709 6 6 0.000038853 -0.000012874 -0.000049181 7 1 0.000022722 0.000004720 0.000012729 8 1 0.000018190 -0.000004076 -0.000015694 9 6 0.000062245 0.000012639 0.000005656 10 1 0.000023929 0.000003989 -0.000002471 11 1 0.000006345 -0.000004766 -0.000025290 12 6 -0.000012014 0.000017188 -0.000018331 13 1 0.000003591 0.000000397 0.000003057 14 6 -0.000030532 0.000010429 0.000057305 15 1 -0.000021261 -0.000003930 -0.000010898 16 1 -0.000020898 0.000007246 0.000017314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062440 RMS 0.000022235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075618 RMS 0.000021330 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04952 0.00772 0.01161 0.02179 0.02399 Eigenvalues --- 0.02497 0.03555 0.04527 0.05137 0.06036 Eigenvalues --- 0.06166 0.06229 0.07046 0.07104 0.07317 Eigenvalues --- 0.07737 0.07992 0.08000 0.08345 0.08547 Eigenvalues --- 0.09248 0.10246 0.11516 0.14752 0.15111 Eigenvalues --- 0.16471 0.16975 0.22075 0.36489 0.36498 Eigenvalues --- 0.36699 0.36699 0.36699 0.36761 0.36858 Eigenvalues --- 0.36859 0.36862 0.36885 0.44351 0.47912 Eigenvalues --- 0.48832 0.49824 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.62284 -0.61353 0.11178 0.11178 -0.11014 A18 R6 R12 R14 R3 1 -0.11014 -0.09109 -0.09108 0.08941 0.08941 RFO step: Lambda0=1.728289904D-09 Lambda=-3.45409952D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040323 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R4 3.81863 -0.00003 0.00000 -0.00027 -0.00027 3.81836 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62538 -0.00008 0.00000 -0.00016 -0.00016 2.62522 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81869 -0.00001 0.00000 -0.00048 -0.00048 3.81820 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 2.62538 -0.00008 0.00000 -0.00016 -0.00016 2.62522 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A2 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07491 A3 1.68316 -0.00001 0.00000 -0.00013 -0.00013 1.68304 A4 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A5 1.75501 0.00002 0.00000 0.00028 0.00028 1.75529 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77755 A7 2.06261 0.00001 0.00000 0.00026 0.00026 2.06286 A8 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A9 2.06258 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A11 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 1.98647 0.00001 0.00000 0.00012 0.00012 1.98659 A14 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A15 1.68314 -0.00001 0.00000 -0.00005 -0.00005 1.68309 A16 1.68314 -0.00001 0.00000 -0.00005 -0.00005 1.68309 A17 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A18 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A19 1.98647 0.00001 0.00000 0.00012 0.00012 1.98659 A20 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A21 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A22 2.06258 0.00002 0.00000 0.00028 0.00028 2.06287 A23 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A24 2.06261 0.00001 0.00000 0.00026 0.00026 2.06286 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77755 A26 1.75501 0.00002 0.00000 0.00028 0.00028 1.75529 A27 1.68316 -0.00001 0.00000 -0.00013 -0.00013 1.68304 A28 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A29 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07491 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 D1 -2.87084 0.00000 0.00000 -0.00022 -0.00022 -2.87106 D2 0.62517 0.00000 0.00000 -0.00038 -0.00038 0.62479 D3 -0.31505 -0.00001 0.00000 -0.00032 -0.00032 -0.31537 D4 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10269 D5 1.59238 0.00001 0.00000 -0.00003 -0.00003 1.59235 D6 -1.19479 0.00001 0.00000 -0.00019 -0.00019 -1.19498 D7 -1.15922 0.00002 0.00000 0.00059 0.00059 -1.15863 D8 0.98567 0.00001 0.00000 0.00058 0.00058 0.98624 D9 3.00579 0.00002 0.00000 0.00076 0.00076 3.00655 D10 3.10384 0.00001 0.00000 0.00041 0.00041 3.10425 D11 -1.03446 -0.00001 0.00000 0.00039 0.00039 -1.03406 D12 0.98567 0.00001 0.00000 0.00057 0.00057 0.98624 D13 0.95895 0.00003 0.00000 0.00043 0.00043 0.95938 D14 3.10384 0.00001 0.00000 0.00041 0.00041 3.10425 D15 -1.15922 0.00002 0.00000 0.00059 0.00059 -1.15863 D16 3.10220 0.00001 0.00000 0.00065 0.00065 3.10285 D17 -0.62506 0.00000 0.00000 0.00046 0.00046 -0.62460 D18 1.19485 -0.00001 0.00000 0.00033 0.00033 1.19518 D19 0.31503 0.00001 0.00000 0.00050 0.00050 0.31553 D20 2.87095 0.00000 0.00000 0.00031 0.00031 2.87126 D21 -1.59232 -0.00001 0.00000 0.00017 0.00017 -1.59215 D22 1.15905 -0.00002 0.00000 -0.00090 -0.00090 1.15815 D23 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10472 D24 -0.95911 -0.00003 0.00000 -0.00070 -0.00070 -0.95981 D25 -0.98584 -0.00001 0.00000 -0.00092 -0.00092 -0.98677 D26 1.03430 0.00001 0.00000 -0.00075 -0.00075 1.03355 D27 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10472 D28 -3.00598 -0.00002 0.00000 -0.00110 -0.00110 -3.00708 D29 -0.98584 -0.00001 0.00000 -0.00092 -0.00092 -0.98677 D30 1.15905 -0.00002 0.00000 -0.00090 -0.00090 1.15815 D31 -1.59232 -0.00001 0.00000 0.00017 0.00017 -1.59215 D32 1.19485 -0.00001 0.00000 0.00033 0.00033 1.19518 D33 2.87095 0.00000 0.00000 0.00031 0.00031 2.87126 D34 -0.62506 0.00000 0.00000 0.00046 0.00046 -0.62460 D35 0.31503 0.00001 0.00000 0.00050 0.00050 0.31553 D36 3.10220 0.00001 0.00000 0.00065 0.00065 3.10285 D37 -1.19479 0.00001 0.00000 -0.00019 -0.00019 -1.19498 D38 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10269 D39 0.62517 0.00000 0.00000 -0.00038 -0.00038 0.62479 D40 1.59238 0.00001 0.00000 -0.00003 -0.00003 1.59235 D41 -0.31505 -0.00001 0.00000 -0.00032 -0.00032 -0.31537 D42 -2.87084 0.00000 0.00000 -0.00022 -0.00022 -2.87106 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.718443D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8902 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4381 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5548 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8464 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1788 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0084 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8903 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8439 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5518 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.437 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.437 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5518 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8439 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8164 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8903 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0084 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1774 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5295 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1788 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8464 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5548 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4381 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0066 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4872 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8198 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0511 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7441 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2364 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4566 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.4186 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.4745 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.2191 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8368 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.27 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.4745 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9437 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8368 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.4186 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.743 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -35.8134 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4601 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.0497 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.4933 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2332 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.4086 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8459 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9528 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.4845 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.261 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.8459 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.23 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.4845 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.4086 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2332 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4601 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4933 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8135 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0497 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.743 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4566 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7441 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8198 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2364 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0511 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497113 0.234736 0.423930 2 1 0 1.512688 1.298251 0.273237 3 1 0 2.465112 -0.228998 0.348363 4 6 0 0.556679 -0.306550 1.291548 5 1 0 0.702242 -1.316409 1.632832 6 6 0 -0.718245 0.238363 1.379665 7 1 0 -1.438739 -0.222588 2.032498 8 1 0 -0.835623 1.302080 1.286221 9 6 0 -1.497102 -0.234812 -0.423933 10 1 0 -1.512543 -1.298316 -0.273189 11 1 0 -2.465131 0.228846 -0.348312 12 6 0 -0.556716 0.306550 -1.291532 13 1 0 -0.702368 1.316409 -1.632777 14 6 0 0.718256 -0.238287 -1.379672 15 1 0 1.438690 0.222740 -2.032518 16 1 0 0.835687 -1.302016 -1.286360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389305 2.127509 2.130194 0.000000 5 H 2.121159 3.056430 2.437219 1.075861 0.000000 6 C 2.412728 2.706401 3.378724 1.389290 2.121130 7 H 3.378737 3.757508 4.251635 2.130199 2.437207 8 H 2.706367 2.557481 3.757476 2.127492 3.056411 9 C 3.147169 3.448936 4.036782 2.676945 3.199570 10 H 3.448805 4.024023 4.165513 2.777351 2.922073 11 H 4.036803 4.165692 5.000227 3.479529 4.042894 12 C 2.676973 2.777481 3.479585 2.878861 3.573636 13 H 3.199653 2.922275 4.043034 3.573636 4.423671 14 C 2.020731 2.392526 2.457172 2.676973 3.199653 15 H 2.457173 2.545331 2.631769 3.479585 4.043035 16 H 2.392526 3.106776 2.545331 2.777481 2.922275 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 2.020762 2.457155 2.392534 0.000000 10 H 2.392534 2.545354 3.106772 1.074245 0.000000 11 H 2.457154 2.631640 2.545354 1.076001 1.801469 12 C 2.676945 3.479530 2.777351 1.389290 2.127492 13 H 3.199570 4.042895 2.922073 2.121130 3.056411 14 C 3.147169 4.036803 3.448805 2.412728 2.706368 15 H 4.036782 5.000227 4.165513 3.378723 3.757476 16 H 3.448936 4.165692 4.024023 2.706401 2.557481 11 12 13 14 15 11 H 0.000000 12 C 2.130199 0.000000 13 H 2.437207 1.075861 0.000000 14 C 3.378738 1.389305 2.121159 0.000000 15 H 4.251635 2.130195 2.437218 1.076002 0.000000 16 H 3.757509 2.127510 3.056430 1.074251 1.801457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977225 -1.206372 -0.256650 2 1 0 0.823196 -1.278800 -1.317331 3 1 0 1.300721 -2.125801 0.199179 4 6 0 1.412412 0.000018 0.277582 5 1 0 1.804115 0.000066 1.279603 6 6 0 0.977222 1.206356 -0.256726 7 1 0 1.300682 2.125834 0.199028 8 1 0 0.823095 1.278682 -1.317393 9 6 0 -0.977221 1.206357 0.256726 10 1 0 -0.823093 1.278682 1.317393 11 1 0 -1.300680 2.125835 -0.199028 12 6 0 -1.412412 0.000019 -0.277582 13 1 0 -1.804115 0.000068 -1.279603 14 6 0 -0.977225 -1.206372 0.256650 15 1 0 -1.300724 -2.125800 -0.199179 16 1 0 -0.823197 -1.278799 1.317331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895576 4.0334590 2.4711536 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372911 0.397060 0.387630 0.438472 -0.042396 -0.112718 2 H 0.397060 0.474376 -0.024086 -0.049697 0.002274 0.000558 3 H 0.387630 -0.024086 0.471787 -0.044486 -0.002380 0.003382 4 C 0.438472 -0.049697 -0.044486 5.303577 0.407692 0.438496 5 H -0.042396 0.002274 -0.002380 0.407692 0.468775 -0.042400 6 C -0.112718 0.000558 0.003382 0.438496 -0.042400 5.372935 7 H 0.003382 -0.000042 -0.000062 -0.044485 -0.002379 0.387631 8 H 0.000558 0.001850 -0.000042 -0.049699 0.002274 0.397063 9 C -0.018447 0.000460 0.000187 -0.055773 0.000218 0.093316 10 H 0.000460 -0.000005 -0.000011 -0.006376 0.000397 -0.020976 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010548 12 C -0.055771 -0.006375 0.001084 -0.052703 0.000010 -0.055773 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C 0.093362 -0.020978 -0.010549 -0.055771 0.000219 -0.018447 15 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 16 H -0.020978 0.000957 -0.000563 -0.006375 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000558 -0.018447 0.000460 0.000187 -0.055771 2 H -0.000042 0.001850 0.000460 -0.000005 -0.000011 -0.006375 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044485 -0.049699 -0.055773 -0.006376 0.001084 -0.052703 5 H -0.002379 0.002274 0.000218 0.000397 -0.000016 0.000010 6 C 0.387631 0.397063 0.093316 -0.020976 -0.010548 -0.055773 7 H 0.471777 -0.024084 -0.010548 -0.000563 -0.000291 0.001084 8 H -0.024084 0.474370 -0.020976 0.000957 -0.000563 -0.006376 9 C -0.010548 -0.020976 5.372935 0.397063 0.387631 0.438496 10 H -0.000563 0.000957 0.397063 0.474370 -0.024084 -0.049699 11 H -0.000291 -0.000563 0.387631 -0.024084 0.471777 -0.044485 12 C 0.001084 -0.006376 0.438496 -0.049699 -0.044485 5.303577 13 H -0.000016 0.000397 -0.042400 0.002274 -0.002379 0.407692 14 C 0.000187 0.000460 -0.112718 0.000558 0.003382 0.438472 15 H 0.000000 -0.000011 0.003382 -0.000042 -0.000062 -0.044486 16 H -0.000011 -0.000005 0.000558 0.001850 -0.000042 -0.049697 13 14 15 16 1 C 0.000219 0.093362 -0.010549 -0.020978 2 H 0.000397 -0.020978 -0.000563 0.000957 3 H -0.000016 -0.010549 -0.000291 -0.000563 4 C 0.000010 -0.055771 0.001084 -0.006375 5 H 0.000004 0.000219 -0.000016 0.000397 6 C 0.000218 -0.018447 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042400 -0.112718 0.003382 0.000558 10 H 0.002274 0.000558 -0.000042 0.001850 11 H -0.002379 0.003382 -0.000062 -0.000042 12 C 0.407692 0.438472 -0.044486 -0.049697 13 H 0.468775 -0.042396 -0.002380 0.002274 14 C -0.042396 5.372911 0.387630 0.397060 15 H -0.002380 0.387630 0.471787 -0.024086 16 H 0.002274 0.397060 -0.024086 0.474376 Mulliken charges: 1 1 C -0.433382 2 H 0.223824 3 H 0.218416 4 C -0.225049 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433383 10 H 0.223827 11 H 0.218421 12 C -0.225049 13 H 0.207327 14 C -0.433382 15 H 0.218416 16 H 0.223824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017723 6 C 0.008865 9 C 0.008865 12 C -0.017723 14 C 0.008857 Electronic spatial extent (au): = 569.9681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3255 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6998 YYYY= -308.3065 ZZZZ= -86.4892 XXXY= 0.0000 XXXZ= 13.2311 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6494 ZZZY= 0.0000 XXYY= -111.5111 XXZZ= -73.4668 YYZZ= -68.8260 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317446420597D+02 E-N=-1.001829243438D+03 KE= 2.312256833670D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|JAS213|02-Feb-2016| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity int egral=grid=ultrafine||Chair_TS_FC||0,1|C,1.4971134908,0.2347363062,0.4 239303036|H,1.5126875103,1.2982511454,0.2732373577|H,2.4651117374,-0.2 289978027,0.348362889|C,0.5566788303,-0.3065503257,1.2915478725|H,0.70 22416843,-1.3164089135,1.6328317924|C,-0.7182452491,0.2383631451,1.379 6654424|H,-1.4387393043,-0.2225883907,2.0324976876|H,-0.8356226596,1.3 020795545,1.286220931|C,-1.4971016561,-0.2348120447,-0.4239334096|H,-1 .5125425211,-1.2983155209,-0.27318917|H,-2.4651309538,0.2288459925,-0. 3483124309|C,-0.5567157848,0.3065503709,-1.2915319312|H,-0.7023681451, 1.3164090709,-1.6327773278|C,0.7182558595,-0.2382874353,-1.3796719776| H,1.438689818,0.222740353,-2.0325184946|H,0.8356873432,-1.3020155049,- 1.2863595346||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD= 2.558e-009|RMSF=2.224e-005|Dipole=-0.0000463,0.,0.0000199|Quadrupole=1 .4420855,1.6118506,-3.0539361,-0.5514034,-2.3861859,-1.274933|PG=C01 [ X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 16:40:55 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.chk" ----------- Chair_TS_FC ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4971134908,0.2347363062,0.4239303036 H,0,1.5126875103,1.2982511454,0.2732373577 H,0,2.4651117374,-0.2289978027,0.348362889 C,0,0.5566788303,-0.3065503257,1.2915478725 H,0,0.7022416843,-1.3164089135,1.6328317924 C,0,-0.7182452491,0.2383631451,1.3796654424 H,0,-1.4387393043,-0.2225883907,2.0324976876 H,0,-0.8356226596,1.3020795545,1.286220931 C,0,-1.4971016561,-0.2348120447,-0.4239334096 H,0,-1.5125425211,-1.2983155209,-0.27318917 H,0,-2.4651309538,0.2288459925,-0.3483124309 C,0,-0.5567157848,0.3065503709,-1.2915319312 H,0,-0.7023681451,1.3164090709,-1.6327773278 C,0,0.7182558595,-0.2382874353,-1.3796719776 H,0,1.438689818,0.222740353,-2.0325184946 H,0,0.8356873432,-1.3020155049,-1.2863595346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8146 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8902 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4381 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0066 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5548 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8464 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1788 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5295 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1774 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0084 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8903 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8439 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5518 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.437 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.437 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5518 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8439 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8164 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8903 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0084 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1774 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5295 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1788 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8464 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5548 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4381 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0066 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8902 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8146 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4872 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8198 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0511 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7441 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2364 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4566 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.4186 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.4745 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 172.2191 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8368 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -59.27 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.4745 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9437 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.8368 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -66.4186 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.743 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -35.8134 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4601 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 18.0497 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 164.4933 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2332 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.4086 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8459 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9528 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.4845 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 59.261 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.8459 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -172.23 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.4845 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 66.4086 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2332 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4601 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4933 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8135 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0497 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.743 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4566 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7441 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8198 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2364 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0511 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4872 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 1.497113 0.234736 0.423930 2 1 0 1.512688 1.298251 0.273237 3 1 0 2.465112 -0.228998 0.348363 4 6 0 0.556679 -0.306550 1.291548 5 1 0 0.702242 -1.316409 1.632832 6 6 0 -0.718245 0.238363 1.379665 7 1 0 -1.438739 -0.222588 2.032498 8 1 0 -0.835623 1.302080 1.286221 9 6 0 -1.497102 -0.234812 -0.423933 10 1 0 -1.512543 -1.298316 -0.273189 11 1 0 -2.465131 0.228846 -0.348312 12 6 0 -0.556716 0.306550 -1.291532 13 1 0 -0.702368 1.316409 -1.632777 14 6 0 0.718256 -0.238287 -1.379672 15 1 0 1.438690 0.222740 -2.032518 16 1 0 0.835687 -1.302016 -1.286360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801456 0.000000 4 C 1.389305 2.127509 2.130194 0.000000 5 H 2.121159 3.056430 2.437219 1.075861 0.000000 6 C 2.412728 2.706401 3.378724 1.389290 2.121130 7 H 3.378737 3.757508 4.251635 2.130199 2.437207 8 H 2.706367 2.557481 3.757476 2.127492 3.056411 9 C 3.147169 3.448936 4.036782 2.676945 3.199570 10 H 3.448805 4.024023 4.165513 2.777351 2.922073 11 H 4.036803 4.165692 5.000227 3.479529 4.042894 12 C 2.676973 2.777481 3.479585 2.878861 3.573636 13 H 3.199653 2.922275 4.043034 3.573636 4.423671 14 C 2.020731 2.392526 2.457172 2.676973 3.199653 15 H 2.457173 2.545331 2.631769 3.479585 4.043035 16 H 2.392526 3.106776 2.545331 2.777481 2.922275 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801469 0.000000 9 C 2.020762 2.457155 2.392534 0.000000 10 H 2.392534 2.545354 3.106772 1.074245 0.000000 11 H 2.457154 2.631640 2.545354 1.076001 1.801469 12 C 2.676945 3.479530 2.777351 1.389290 2.127492 13 H 3.199570 4.042895 2.922073 2.121130 3.056411 14 C 3.147169 4.036803 3.448805 2.412728 2.706368 15 H 4.036782 5.000227 4.165513 3.378723 3.757476 16 H 3.448936 4.165692 4.024023 2.706401 2.557481 11 12 13 14 15 11 H 0.000000 12 C 2.130199 0.000000 13 H 2.437207 1.075861 0.000000 14 C 3.378738 1.389305 2.121159 0.000000 15 H 4.251635 2.130195 2.437218 1.076002 0.000000 16 H 3.757509 2.127510 3.056430 1.074251 1.801457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977225 -1.206372 -0.256650 2 1 0 0.823196 -1.278800 -1.317331 3 1 0 1.300721 -2.125801 0.199179 4 6 0 1.412412 0.000018 0.277582 5 1 0 1.804115 0.000066 1.279603 6 6 0 0.977222 1.206356 -0.256726 7 1 0 1.300682 2.125834 0.199028 8 1 0 0.823095 1.278682 -1.317393 9 6 0 -0.977221 1.206357 0.256726 10 1 0 -0.823093 1.278682 1.317393 11 1 0 -1.300680 2.125835 -0.199028 12 6 0 -1.412412 0.000019 -0.277582 13 1 0 -1.804115 0.000068 -1.279603 14 6 0 -0.977225 -1.206372 0.256650 15 1 0 -1.300724 -2.125800 -0.199179 16 1 0 -0.823197 -1.278799 1.317331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895576 4.0334590 2.4711536 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 231.7446420597 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC_derivative.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) = -231.619322319 A.U. after 1 cycles NFock= 1 Conv=0.15D-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= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.04D-12 8.22D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.31D-12 3.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.90D-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= 4.84D-02 1.03D-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= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372911 0.397060 0.387630 0.438472 -0.042396 -0.112718 2 H 0.397060 0.474376 -0.024086 -0.049697 0.002274 0.000558 3 H 0.387630 -0.024086 0.471787 -0.044486 -0.002380 0.003382 4 C 0.438472 -0.049697 -0.044486 5.303577 0.407692 0.438496 5 H -0.042396 0.002274 -0.002380 0.407692 0.468775 -0.042400 6 C -0.112718 0.000558 0.003382 0.438496 -0.042400 5.372935 7 H 0.003382 -0.000042 -0.000062 -0.044485 -0.002379 0.387631 8 H 0.000558 0.001850 -0.000042 -0.049699 0.002274 0.397063 9 C -0.018447 0.000460 0.000187 -0.055773 0.000218 0.093316 10 H 0.000460 -0.000005 -0.000011 -0.006376 0.000397 -0.020976 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010548 12 C -0.055771 -0.006375 0.001084 -0.052703 0.000010 -0.055773 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C 0.093362 -0.020978 -0.010549 -0.055771 0.000219 -0.018447 15 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 16 H -0.020978 0.000957 -0.000563 -0.006375 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000558 -0.018447 0.000460 0.000187 -0.055771 2 H -0.000042 0.001850 0.000460 -0.000005 -0.000011 -0.006375 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001084 4 C -0.044485 -0.049699 -0.055773 -0.006376 0.001084 -0.052703 5 H -0.002379 0.002274 0.000218 0.000397 -0.000016 0.000010 6 C 0.387631 0.397063 0.093316 -0.020976 -0.010548 -0.055773 7 H 0.471777 -0.024084 -0.010548 -0.000563 -0.000291 0.001084 8 H -0.024084 0.474370 -0.020976 0.000957 -0.000563 -0.006376 9 C -0.010548 -0.020976 5.372935 0.397063 0.387631 0.438496 10 H -0.000563 0.000957 0.397063 0.474370 -0.024084 -0.049699 11 H -0.000291 -0.000563 0.387631 -0.024084 0.471777 -0.044485 12 C 0.001084 -0.006376 0.438496 -0.049699 -0.044485 5.303577 13 H -0.000016 0.000397 -0.042400 0.002274 -0.002379 0.407692 14 C 0.000187 0.000460 -0.112718 0.000558 0.003382 0.438472 15 H 0.000000 -0.000011 0.003382 -0.000042 -0.000062 -0.044486 16 H -0.000011 -0.000005 0.000558 0.001850 -0.000042 -0.049697 13 14 15 16 1 C 0.000219 0.093362 -0.010549 -0.020978 2 H 0.000397 -0.020978 -0.000563 0.000957 3 H -0.000016 -0.010549 -0.000291 -0.000563 4 C 0.000010 -0.055771 0.001084 -0.006375 5 H 0.000004 0.000219 -0.000016 0.000397 6 C 0.000218 -0.018447 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042400 -0.112718 0.003382 0.000558 10 H 0.002274 0.000558 -0.000042 0.001850 11 H -0.002379 0.003382 -0.000062 -0.000042 12 C 0.407692 0.438472 -0.044486 -0.049697 13 H 0.468775 -0.042396 -0.002380 0.002274 14 C -0.042396 5.372911 0.387630 0.397060 15 H -0.002380 0.387630 0.471787 -0.024086 16 H 0.002274 0.397060 -0.024086 0.474376 Mulliken charges: 1 1 C -0.433382 2 H 0.223824 3 H 0.218416 4 C -0.225049 5 H 0.207327 6 C -0.433383 7 H 0.218421 8 H 0.223827 9 C -0.433383 10 H 0.223827 11 H 0.218421 12 C -0.225049 13 H 0.207327 14 C -0.433382 15 H 0.218416 16 H 0.223824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017723 6 C 0.008865 9 C 0.008865 12 C -0.017723 14 C 0.008857 APT charges: 1 1 C 0.084236 2 H -0.009715 3 H 0.017986 4 C -0.212415 5 H 0.027391 6 C 0.084224 7 H 0.018002 8 H -0.009709 9 C 0.084224 10 H -0.009709 11 H 0.018002 12 C -0.212415 13 H 0.027391 14 C 0.084236 15 H 0.017986 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 4 C -0.185024 6 C 0.092517 9 C 0.092517 12 C -0.185024 14 C 0.092507 Electronic spatial extent (au): = 569.9681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3255 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6998 YYYY= -308.3065 ZZZZ= -86.4892 XXXY= 0.0000 XXXZ= 13.2311 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6494 ZZZY= 0.0000 XXYY= -111.5111 XXZZ= -73.4668 YYZZ= -68.8260 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317446420597D+02 E-N=-1.001829243428D+03 KE= 2.312256833627D+02 Exact polarizability: 64.156 0.000 70.959 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.212 7.389 0.000 45.879 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 --- -817.8841 -0.0010 -0.0006 0.0004 2.3322 5.8299 Low frequencies --- 8.4487 209.6376 395.8788 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0395230 2.5533252 0.4529833 Diagonal vibrational hyperpolarizability: 0.0000004 -0.0071230 -0.0000012 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 -- -817.8841 209.6376 395.8788 Red. masses -- 9.8848 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6250 IR Inten -- 5.8303 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9695 Depolar (P) -- 0.2448 0.3212 0.3828 Depolar (U) -- 0.3933 0.4863 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1613 421.9367 496.9451 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3642 0.0000 Raman Activ -- 17.2355 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 527.9333 574.6993 876.1734 Red. masses -- 1.5776 2.6356 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2929 0.0000 171.5222 Raman Activ -- 0.0000 36.1797 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6038 905.2637 909.6165 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1242 0.0000 Raman Activ -- 9.7568 0.0000 0.7361 Depolar (P) -- 0.7227 0.3337 0.7500 Depolar (U) -- 0.8390 0.5004 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 11 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 16 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0792 1087.1264 1097.1567 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7937 1.3565 0.9038 IR Inten -- 3.5105 0.0000 38.4073 Raman Activ -- 0.0000 36.3188 0.0000 Depolar (P) -- 0.7352 0.1277 0.7500 Depolar (U) -- 0.8474 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3583 1135.2367 1137.1302 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2918 0.7817 IR Inten -- 0.0000 4.3500 2.7743 Raman Activ -- 3.5507 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1518 Depolar (U) -- 0.8571 0.8571 0.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8598 1221.8254 1247.2707 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9699 12.5448 7.7204 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0185 1367.9109 1391.3942 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2121 2.9457 0.0000 Raman Activ -- 0.0000 0.0000 23.8397 Depolar (P) -- 0.7500 0.5298 0.2107 Depolar (U) -- 0.8571 0.6927 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9842 1414.2467 1575.2746 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1246 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1442 Depolar (U) -- 0.8571 0.8571 0.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9809 1677.6998 1679.4332 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4849 Raman Activ -- 18.3051 0.0000 0.0000 Depolar (P) -- 0.7500 0.1728 0.7500 Depolar (U) -- 0.8571 0.2947 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7054 1731.9497 3299.1170 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4457 6.8005 IR Inten -- 0.0000 0.0000 18.9770 Raman Activ -- 18.7655 3.3494 0.0271 Depolar (P) -- 0.7471 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 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 8 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6209 3303.9074 3305.9898 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0103 0.0012 42.1588 Raman Activ -- 48.6251 148.5649 0.0035 Depolar (P) -- 0.7500 0.2705 0.4223 Depolar (U) -- 0.8571 0.4258 0.5938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 3 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 11 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7665 3319.3615 3372.4065 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6192 0.0000 6.2166 Raman Activ -- 0.0000 320.6426 0.0021 Depolar (P) -- 0.7500 0.1409 0.5900 Depolar (U) -- 0.8571 0.2470 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0267 3378.4071 3382.9203 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3163 Raman Activ -- 124.7275 93.3480 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 3 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 11 1 -0.10 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22770 447.44256 730.32336 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) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58956 4.03346 2.47115 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.2 (Joules/Mol) 95.76846 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.86 1260.62 1261.24 1302.47 1308.73 1466.23 1564.13 1578.56 1593.24 1633.35 1636.07 1675.97 1757.93 1794.54 1822.95 1968.12 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818936D-57 -57.086750 -131.447100 Total V=0 0.129401D+14 13.111937 30.191350 Vib (Bot) 0.218352D-69 -69.660842 -160.400017 Vib (Bot) 1 0.947565D+00 -0.023391 -0.053860 Vib (Bot) 2 0.451584D+00 -0.345262 -0.794995 Vib (Bot) 3 0.419175D+00 -0.377605 -0.869467 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878190 Vib (Bot) 5 0.331623D+00 -0.479356 -1.103758 Vib (Bot) 6 0.303517D+00 -0.517817 -1.192318 Vib (Bot) 7 0.266557D+00 -0.574209 -1.322166 Vib (V=0) 0.345020D+01 0.537845 1.238433 Vib (V=0) 1 0.157139D+01 0.196284 0.451961 Vib (V=0) 2 0.117374D+01 0.069572 0.160197 Vib (V=0) 3 0.115246D+01 0.061627 0.141901 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035395 0.081499 Vib (V=0) 7 0.106662D+01 0.028008 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128320D+06 5.108295 11.762283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062440 -0.000010202 -0.000017297 2 1 -0.000026970 -0.000007149 0.000003335 3 1 -0.000006676 0.000003972 0.000022973 4 6 0.000004668 -0.000017181 0.000021501 5 1 0.000000247 -0.000000402 -0.000004709 6 6 0.000038853 -0.000012874 -0.000049180 7 1 0.000022722 0.000004720 0.000012730 8 1 0.000018190 -0.000004076 -0.000015695 9 6 0.000062245 0.000012639 0.000005655 10 1 0.000023929 0.000003990 -0.000002471 11 1 0.000006345 -0.000004765 -0.000025290 12 6 -0.000012015 0.000017187 -0.000018331 13 1 0.000003591 0.000000397 0.000003057 14 6 -0.000030531 0.000010428 0.000057306 15 1 -0.000021261 -0.000003930 -0.000010898 16 1 -0.000020898 0.000007246 0.000017314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062440 RMS 0.000022235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075618 RMS 0.000021330 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 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06712 0.06837 0.07152 0.08317 Eigenvalues --- 0.08361 0.08699 0.10402 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R3 R6 1 -0.55170 0.55169 0.14749 0.14749 -0.14748 R12 D36 D16 D4 D38 1 -0.14748 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037685 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R4 3.81863 -0.00003 0.00000 -0.00056 -0.00056 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81869 -0.00001 0.00000 -0.00062 -0.00062 3.81806 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62538 -0.00008 0.00000 -0.00004 -0.00004 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A3 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A6 1.77756 0.00001 0.00000 0.00007 0.00007 1.77762 A7 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A8 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A9 2.06258 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A16 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A17 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A18 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A19 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A20 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A21 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A22 2.06258 0.00002 0.00000 0.00024 0.00024 2.06283 A23 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A24 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A25 1.77756 0.00001 0.00000 0.00007 0.00007 1.77762 A26 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A27 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A28 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87103 D2 0.62517 0.00000 0.00000 -0.00014 -0.00014 0.62503 D3 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D4 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D5 1.59238 0.00001 0.00000 -0.00013 -0.00013 1.59224 D6 -1.19479 0.00001 0.00000 -0.00008 -0.00008 -1.19487 D7 -1.15922 0.00002 0.00000 0.00083 0.00083 -1.15839 D8 0.98567 0.00001 0.00000 0.00098 0.00098 0.98664 D9 3.00579 0.00002 0.00000 0.00111 0.00111 3.00690 D10 3.10384 0.00001 0.00000 0.00070 0.00070 3.10453 D11 -1.03446 -0.00001 0.00000 0.00084 0.00084 -1.03362 D12 0.98567 0.00001 0.00000 0.00098 0.00098 0.98664 D13 0.95895 0.00003 0.00000 0.00055 0.00055 0.95950 D14 3.10384 0.00001 0.00000 0.00070 0.00070 3.10453 D15 -1.15922 0.00002 0.00000 0.00083 0.00083 -1.15839 D16 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D17 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D18 1.19485 -0.00001 0.00000 0.00002 0.00002 1.19487 D19 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D20 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 D21 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D22 1.15905 -0.00002 0.00000 -0.00066 -0.00066 1.15839 D23 -3.10400 -0.00001 0.00000 -0.00054 -0.00054 -3.10453 D24 -0.95911 -0.00003 0.00000 -0.00039 -0.00039 -0.95950 D25 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D26 1.03430 0.00001 0.00000 -0.00068 -0.00068 1.03362 D27 -3.10400 -0.00001 0.00000 -0.00054 -0.00054 -3.10453 D28 -3.00598 -0.00002 0.00000 -0.00092 -0.00092 -3.00690 D29 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D30 1.15905 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D31 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D32 1.19485 -0.00001 0.00000 0.00002 0.00002 1.19487 D33 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 D34 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D35 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D36 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D37 -1.19479 0.00001 0.00000 -0.00008 -0.00008 -1.19487 D38 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D39 0.62517 0.00000 0.00000 -0.00014 -0.00014 0.62503 D40 1.59238 0.00001 0.00000 -0.00013 -0.00013 1.59224 D41 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D42 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87103 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.581553D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8902 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4381 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5548 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8464 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1788 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0084 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8903 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8439 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5518 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.437 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.437 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5518 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8439 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8164 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8903 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0084 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1774 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5295 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1788 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8464 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5548 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4381 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0066 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4872 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8198 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0511 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7441 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2364 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4566 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.4186 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.4745 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.2191 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8368 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.27 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.4745 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9437 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8368 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.4186 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.743 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -35.8134 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4601 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.0497 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.4933 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2332 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.4086 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8459 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9528 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.4845 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.261 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.8459 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.23 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.4845 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.4086 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2332 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4601 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4933 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8135 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0497 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.743 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4566 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7441 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8198 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2364 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0511 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|JAS213|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ch air_TS_FC||0,1|C,1.4971134908,0.2347363062,0.4239303036|H,1.5126875103 ,1.2982511454,0.2732373577|H,2.4651117374,-0.2289978027,0.348362889|C, 0.5566788303,-0.3065503257,1.2915478725|H,0.7022416843,-1.3164089135,1 .6328317924|C,-0.7182452491,0.2383631451,1.3796654424|H,-1.4387393043, -0.2225883907,2.0324976876|H,-0.8356226596,1.3020795545,1.286220931|C, -1.4971016561,-0.2348120447,-0.4239334096|H,-1.5125425211,-1.298315520 9,-0.27318917|H,-2.4651309538,0.2288459925,-0.3483124309|C,-0.55671578 48,0.3065503709,-1.2915319312|H,-0.7023681451,1.3164090709,-1.63277732 78|C,0.7182558595,-0.2382874353,-1.3796719776|H,1.438689818,0.22274035 3,-2.0325184946|H,0.8356873432,-1.3020155049,-1.2863595346||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.460e-010|RMSF=2.224e-0 05|ZeroPoint=0.1526168|Thermal=0.1579766|Dipole=-0.0000463,0.,0.000019 9|DipoleDeriv=0.1207577,-0.1050641,0.1239869,0.1289078,0.0957031,0.044 2848,0.1348438,-0.0161323,0.0362473,0.0141812,0.0293547,-0.0147252,-0. 0450148,-0.0932349,-0.008755,0.0019916,0.0166923,0.0499086,-0.1100034, 0.0297945,0.0213095,0.0431092,0.0299412,0.0105681,-0.0388504,-0.012879 1,0.1340196,-0.0891238,0.0115901,-0.2619455,-0.1316265,0.0339948,-0.30 52202,-0.2613898,0.0267993,-0.5821146,0.0500916,0.0116309,0.0432182,0. 05807,-0.0989994,0.1351051,0.0430391,0.0274658,0.1310806,-0.0531242,0. 0607044,-0.028955,-0.0559204,0.095713,0.1243693,-0.0401879,-0.087269,0 .2100825,0.0277394,-0.0296882,0.0913609,-0.0216956,0.030154,0.0383182, 0.1514308,0.0123809,-0.0038868,0.0394822,-0.0083299,0.0257249,0.024162 3,-0.0932717,-0.0386667,0.0091495,0.0329453,0.0246621,0.1207332,-0.105 0598,0.1239887,0.1289317,0.0956819,0.0442561,0.1347854,-0.0161568,0.03 62562,0.0141909,0.0293739,-0.0147263,-0.0449954,-0.0932213,-0.0087488, 0.0020048,0.0167083,0.0499029,-0.1099894,0.0297812,0.0213243,0.0430947 ,0.0299552,0.0105743,-0.0388246,-0.0128748,0.1340408,-0.0891011,0.0115 694,-0.2619003,-0.1316831,0.0339949,-0.3051959,-0.2613918,0.0268082,-0 .5821374,0.0500826,0.0116464,0.043203,0.0580822,-0.0989995,0.1350999,0 .0430371,0.0274592,0.1310897,-0.0531454,0.0607254,-0.02894,-0.0558831, 0.0957341,0.1243715,-0.040233,-0.0872553,0.2101195,0.0277418,-0.029700 4,0.0913508,-0.0217102,0.03014,0.0383245,0.1514317,0.0123876,-0.003924 5,0.0394867,-0.0083284,0.0257251,0.0241712,-0.0932854,-0.0386851,0.009 1639,0.0329203,0.0246536|Polar=69.8462356,-2.4384451,50.0133176,-2.569 2294,-5.5743832,65.0239015|PolarDeriv=1.661136,3.8408303,1.1096196,1.8 916306,0.0692983,0.4629147,4.2775625,0.4442489,-2.2923513,0.6433394,1. 2974223,0.1978256,2.7719755,1.9427289,0.7262852,-3.2841124,6.292559,-4 .4435001,1.7656137,1.5134378,0.4137114,0.0775978,-0.1258007,-0.258015, 1.2563014,2.3269689,6.6160428,0.07357,-0.0407879,0.3467184,-0.5951751, -0.4169121,0.0877035,0.725251,0.8351454,0.0048119,9.5178426,-1.748033, 0.5714226,0.1866579,-0.2563744,0.0020585,-2.5800004,2.3614913,-0.66682 75,-0.0394924,-0.2885667,-0.0408091,-0.4225966,-0.3280794,-0.3896468,1 .7544822,-1.0512622,0.3140443,-0.2821734,-3.9762266,-0.4733768,1.32997 27,0.2133471,4.8502289,-1.7824562,0.0875365,3.3196992,-0.1168213,0.167 1408,-2.0079346,1.2785396,0.2107929,-1.1407444,4.868166,-3.5792791,9.3 449507,0.9227977,-1.4082399,0.3199129,0.7870778,-0.2641945,-0.0644077, -0.525675,1.5359857,-6.9899236,-0.7655617,3.5813557,-1.9820787,0.34848 97,-0.2681531,0.758431,0.1252178,-1.917231,1.6605184,2.2385107,4.12589 85,-0.2566364,-2.4302605,2.2224223,-4.8891423,1.4754963,0.6149062,-2.2 90147,-1.993659,1.2274477,3.0092098,0.9034308,0.3420217,1.3213688,-2.9 413244,6.0032933,-0.5282468,-4.2552498,-1.0783784,-0.6707095,3.5993425 ,0.2871481,-2.3698107,-1.1929326,-1.8239107,-0.6510336,1.2579219,1.512 4066,-1.4147965,1.9044968,0.3602015,0.1428906,-3.1310696,-1.6990567,4. 9555344,-1.1423945,1.4245543,-0.2109246,0.9342292,-0.4979472,-0.307787 1,0.6955406,-1.6147094,6.6296538,-0.4461528,1.6609824,0.8992658,-0.239 975,-0.2056386,0.3561928,-0.4933514,0.9231527,0.9264878,-1.6616907,-3. 8413488,-1.110524,-1.8913205,-0.0693059,-0.4627163,-4.2786022,-0.44584 71,2.2918032,-0.6432605,-1.2978543,-0.1979097,-2.7699601,-1.9421973,-0 .726817,3.2853039,-6.2912439,4.4500521,-1.765061,-1.5131378,-0.4132758 ,-0.0774592,0.1257336,0.2578046,-1.2558397,-2.3262631,-6.6160164,-0.07 34864,0.0410882,-0.3468619,0.5950757,0.4169676,-0.0874561,-0.7251195,- 0.835275,-0.0051547,-9.5180875,1.7475724,-0.5711895,-0.1863595,0.25634 5,-0.0022305,2.5796179,-2.3611469,0.6664336,0.0393455,0.2887213,0.0405 801,0.4228338,0.3280652,0.3897597,-1.7545896,1.0510796,-0.3143934,0.28 53635,3.976724,0.4740381,-1.3292784,-0.2123376,-4.8466098,1.782526,-0. 086176,-3.3197041,0.1168857,-0.1677296,2.0078576,-1.2792791,-0.2108629 ,1.1404591,-4.8678651,3.5787792,-9.3471488,-0.922974,1.4083945,-0.3203 012,-0.7871686,0.2644797,0.0643237,0.5258526,-1.5364052,6.9899251,0.76 57308,-3.5811759,1.981901,-0.3486069,0.2681625,-0.758264,-0.1253611,1. 9170761,-1.6602888,-2.2411767,-4.1260866,0.2564019,2.428828,-2.2236185 ,4.8853368,-1.4748831,-0.6156898,2.2907043,1.9931839,-1.2259846,-3.008 696,-0.9053107,-0.3426771,-1.3203444,2.9394354,-6.0039013,0.5245046,4. 2548805,1.078672,0.6707867,-3.599089,-0.2872947,2.3699785,1.1930888,1. 8240343,0.6514258,-1.2579918,-1.5127621,1.4152537,-1.9041539,-0.360333 1,-0.1431368,3.1312369,1.6994085,-4.9554987,1.1426628,-1.4246325,0.211 0444,-0.934401,0.4980995,0.3080738,-0.6955969,1.6149763,-6.6296844,0.4 464488,-1.6617039,-0.8995255,0.2402156,0.2059132,-0.3566811,0.4936998, -0.9232444,-0.926673|HyperPolar=-0.0077686,-0.0000338,0.0037903,-0.000 0198,0.0027502,-0.0000617,-0.0016358,-0.0017537,0.0000635,0.0013567|PG =C01 [X(C6H10)]|NImag=1||0.70082542,-0.03427157,0.69634365,-0.19248734 ,-0.13801842,0.17317729,-0.06508131,0.00211995,0.01640196,0.06157191,- 0.00008052,-0.36553115,0.05506335,0.00019873,0.38671644,0.00622413,0.0 4028613,-0.03642782,-0.00727103,-0.05329489,0.05914610,-0.30746102,0.1 1906116,0.03331163,0.00351387,-0.00164679,0.00000411,0.32659823,0.1216 5206,-0.12443926,0.00039274,0.03272075,-0.01142749,-0.00189303,-0.1306 1198,0.12367803,0.01735539,-0.00044419,-0.03987771,-0.00404220,0.00209 797,0.00082423,-0.02956359,0.00372653,0.04942385,-0.24898606,-0.070556 98,0.04406614,0.00868129,0.00627881,0.01100411,-0.01392263,-0.01257525 ,0.03348625,0.65658679,-0.07982081,-0.17610842,0.08833338,-0.02507332, -0.01083613,0.03107996,0.01398210,0.00889801,-0.01396451,-0.08669887,0 .67324638,0.13920415,0.08912482,-0.13306973,-0.00009737,-0.00049296,-0 .00951690,-0.00438002,-0.00188994,-0.00052595,-0.14840394,-0.20076619, 0.37749868,0.00547649,-0.02814021,0.00846983,-0.00162860,-0.00102654,0 .00624436,0.00027529,-0.00058310,-0.00272790,-0.07233872,0.03850674,-0 .00355244,0.07352110,0.00448966,-0.01171428,0.00294609,-0.00077622,0.0 0110834,0.00393287,-0.00122511,0.00045490,-0.00200789,0.04237459,-0.32 418189,0.09919150,-0.04674611,0.34375458,-0.00169026,0.02420430,-0.002 50022,0.00394419,0.00172433,0.00291651,-0.00151340,-0.00209926,-0.0033 3985,-0.00356663,0.09023041,-0.07948565,0.00026243,-0.10938935,0.07451 029,-0.04746968,0.00485405,0.10117370,-0.00329941,-0.00228672,-0.01098 198,-0.00296506,-0.00418736,-0.00076954,-0.27851322,0.11934285,0.01552 573,-0.00203052,-0.00096285,0.00128522,0.61338866,-0.01328718,0.017463 71,-0.00626505,-0.00064974,0.00103810,-0.00020875,-0.00194847,0.000150 58,0.00565547,0.11368279,-0.17674524,0.00987310,0.03688067,-0.01181387 ,-0.00384492,-0.07700761,0.69649459,0.02088938,-0.01396674,0.06771787, -0.00385981,-0.00289092,-0.00840635,0.00352293,0.00142673,-0.00340211, 0.11064811,0.00233189,-0.10294378,-0.00889472,0.00533258,0.00510257,-0 .27483558,-0.11943253,0.26051471,-0.00454408,0.00546154,-0.00229663,0. 00038913,0.00031589,0.00000201,-0.00098904,-0.00050468,0.00114374,-0.0 2139544,-0.01963633,0.02646251,0.00047430,-0.00062311,-0.00253994,-0.1 9162501,-0.08168380,0.12740919,0.20996266,0.00392669,0.00012573,-0.002 06301,0.00058238,0.00054875,-0.00007831,0.00086101,0.00082820,0.000109 60,0.00732334,0.00892072,-0.01051945,-0.00112871,0.00045470,-0.0018627 4,-0.08283248,-0.12377270,0.08837131,0.09192869,0.12294371,0.00201091, 0.00245646,-0.00179702,0.00037512,0.00070937,0.00012929,0.00008237,0.0 0070052,0.00016563,-0.01140563,0.00061824,0.00692642,-0.00132610,-0.00 227032,-0.00353962,0.14335911,0.08586697,-0.15638349,-0.14044280,-0.09 201167,0.16679443,0.00140590,0.00028526,-0.00655265,-0.00004634,-0.001 01591,0.00094799,0.00006304,-0.00045556,-0.00030265,-0.00629498,0.0397 9719,-0.00325434,-0.00429425,0.00341328,0.00371333,-0.06103000,0.02702 725,0.00994100,0.00404839,-0.02387135,0.00059426,0.06733524,-0.0005341 1,0.00103372,-0.00364753,0.00048133,0.00026195,-0.00094507,0.00030062, 0.00055043,0.00071727,-0.00469798,-0.01092447,0.00425913,0.00197586,0. 00109695,0.00043252,0.03929990,-0.36564378,0.03811629,0.00260973,-0.01 133937,0.00025478,-0.03803121,0.38684750,0.00057788,-0.00063401,-0.013 10598,0.00100170,-0.00029965,0.00179597,0.00006842,0.00036942,0.000453 57,-0.01430006,0.00314646,0.00554835,0.00141985,0.00213565,0.00559498, 0.02007880,0.02955287,-0.04038284,-0.00342498,0.02252517,0.00020325,-0 .00168646,-0.03685137,0.05326412,-0.00254433,0.00113873,0.01076912,-0. 00042508,-0.00067108,-0.00161107,0.00002281,-0.00017037,-0.00127298,-0 .00980146,-0.00449420,-0.00941979,0.00058235,0.00000500,0.00027956,-0. 02423164,-0.00045824,0.00261291,0.00284640,0.00268113,0.00691887,-0.00 060701,-0.00010629,-0.00036584,0.70084251,0.00113950,-0.00122085,0.007 28767,-0.00009443,0.00009846,-0.00026242,0.00012121,-0.00004576,-0.000 00889,0.00746284,0.00053195,0.00248755,0.00031415,-0.00019118,0.000950 41,-0.00248903,-0.03389708,-0.00294603,0.00179403,0.00171555,0.0056902 3,-0.00706165,-0.00415982,-0.01620693,-0.03427548,0.69635745,0.0107698 4,0.00729087,-0.11647269,0.00440883,0.00340200,0.00987597,0.00236284,0 .00381225,0.00621291,-0.12705113,0.00683017,0.02979934,-0.00044550,-0. 00024875,0.00062354,0.12484895,-0.00401806,0.09601492,-0.00925322,-0.0 0823212,-0.01813517,-0.00773167,-0.00556580,-0.02203583,-0.19250247,-0 .13806029,0.17319853,-0.00042495,-0.00009447,0.00440789,-0.00012797,-0 .00004129,-0.00039068,-0.00012163,-0.00016462,-0.00021579,0.00432167,- 0.00299586,-0.00368442,0.00001238,0.00033649,0.00013891,-0.00793410,-0 .00694233,-0.00725186,0.00057428,0.00059414,0.00119000,-0.00040048,-0. 00029665,-0.00064725,-0.06508066,0.00215933,0.01639594,0.06157137,-0.0 0067126,0.00009835,0.00340303,-0.00004137,-0.00006917,-0.00025811,-0.0 0005325,-0.00013254,-0.00023782,0.00371404,0.00139418,-0.00058084,-0.0 0038360,0.00017783,-0.00051595,-0.00398275,-0.00415378,-0.00388915,0.0 0055489,0.00037255,-0.00024731,0.00012626,0.00043253,-0.00029076,-0.00 004431,-0.36554087,0.05508241,0.00015949,0.38672512,-0.00161076,-0.000 26250,0.00987450,-0.00039071,-0.00025796,-0.00097905,-0.00023025,-0.00 036613,-0.00062690,0.01107961,-0.00238533,-0.00338743,-0.00030059,0.00 035717,-0.00003075,-0.01465452,-0.01623045,-0.01471479,0.00081303,0.00 037392,0.00124285,-0.00087862,-0.00010794,-0.00183892,0.00622072,0.040 30628,-0.03643512,-0.00726525,-0.05331448,0.05915043,0.00002278,0.0001 2097,0.00236320,-0.00012166,-0.00005326,-0.00023034,-0.00011123,-0.000 08171,-0.00022348,0.00172946,-0.00158470,-0.00138631,0.00012016,0.0000 4180,-0.00005645,-0.00710444,0.00292925,-0.00246838,0.00042590,0.00041 277,-0.00011425,-0.00007363,-0.00055877,0.00058314,-0.30748078,0.11904 754,0.03332587,0.00351071,-0.00164551,0.00000452,0.32661864,-0.0001703 5,-0.00004594,0.00381271,-0.00016469,-0.00013251,-0.00036624,-0.000081 71,-0.00007520,-0.00015913,0.00265462,-0.00077974,-0.00184206,-0.00007 331,0.00019952,-0.00005563,-0.00782594,0.00173059,-0.00370321,0.000340 71,0.00003338,0.00089046,-0.00013423,0.00037551,0.00068896,0.12163889, -0.12442188,0.00039033,0.03272073,-0.01142327,-0.00189458,-0.13059681, 0.12365678,-0.00127294,-0.00000942,0.00621427,-0.00021591,-0.00023781, -0.00062718,-0.00022344,-0.00015913,-0.00056947,0.00486253,-0.00190631 ,-0.00304534,0.00022147,0.00007742,-0.00012167,-0.01860380,0.00524827, -0.00819939,0.00044971,0.00085847,0.00073848,0.00020445,0.00023517,0.0 0188780,0.01737059,-0.00044937,-0.03987846,-0.00404402,0.00209836,0.00 082481,-0.02957803,0.00373067,0.04942533,-0.00980072,0.00746633,-0.127 04917,0.00432283,0.00371307,0.01108120,0.00172897,0.00265429,0.0048611 8,-0.09266004,0.00073829,0.03093750,-0.00069587,-0.00012036,0.00046635 ,0.07928551,-0.00343709,0.07460928,-0.00254171,-0.00316306,-0.00540929 ,-0.00345617,-0.00297074,-0.01102111,-0.24899478,-0.07057738,0.0440758 1,0.00868372,0.00628171,0.01099913,-0.01392047,-0.01257657,0.03348718, 0.65658518,-0.00449408,0.00053272,0.00682295,-0.00299460,0.00139420,-0 .00238357,-0.00158455,-0.00077920,-0.00190625,0.00073125,0.00493439,0. 00129248,0.00010819,0.00049231,0.00024562,0.00778932,0.00052951,0.0011 4605,-0.00029361,-0.00077247,-0.00244390,0.00033797,0.00139957,-0.0037 8279,-0.07983602,-0.17613077,0.08834687,-0.02507196,-0.01083813,0.0310 8103,0.01398026,0.00889872,-0.01396157,-0.08668257,0.67324630,-0.00942 207,0.00248735,0.02980256,-0.00368397,-0.00058048,-0.00338723,-0.00138 632,-0.00184212,-0.00304585,0.03093772,0.00128944,-0.03430085,0.000464 82,-0.00028487,0.00018175,-0.04301933,0.00718219,-0.05928522,0.0008446 3,0.00066715,0.00121856,0.00375556,0.00229652,0.00438503,0.13921158,0. 08914700,-0.13307730,-0.00009541,-0.00049309,-0.00951669,-0.00437947,- 0.00189008,-0.00052654,-0.14840550,-0.20077324,0.37750036,0.00058213,0 .00031410,-0.00044633,0.00001236,-0.00038351,-0.00030054,0.00012012,-0 .00007338,0.00022144,-0.00069630,0.00010819,0.00046510,-0.00014120,-0. 00007653,-0.00015298,0.00068775,0.00047387,0.00037724,-0.00009008,0.00 001032,-0.00025465,0.00007003,-0.00011158,0.00019495,0.00547855,-0.028 14030,0.00846927,-0.00162832,-0.00102650,0.00624451,0.00027511,-0.0005 8324,-0.00272798,-0.07234658,0.03853017,-0.00355977,0.07352777,0.00000 526,-0.00019126,-0.00024961,0.00033649,0.00017773,0.00035711,0.0000418 2,0.00019951,0.00007759,-0.00012088,0.00049231,-0.00028465,-0.00007658 ,-0.00002389,-0.00017764,-0.00018716,-0.00019113,-0.00016724,0.0000284 5,0.00019941,0.00008409,0.00002893,0.00017788,0.00048902,0.00449111,-0 .01171840,0.00294665,-0.00077657,0.00110847,0.00393364,-0.00122525,0.0 0045479,-0.00200817,0.04239478,-0.32418194,0.09918283,-0.04676764,0.34 375463,0.00027967,0.00095005,0.00062178,0.00013898,-0.00051578,-0.0000 3069,-0.00005645,-0.00005555,-0.00012151,0.00046528,0.00024562,0.00018 218,-0.00015294,-0.00017766,-0.00042898,-0.00034421,0.00088243,0.00051 808,0.00002279,-0.00009169,0.00008868,-0.00024774,-0.00063272,-0.00008 846,-0.00169131,0.02420563,-0.00250195,0.00394476,0.00172557,0.0029175 3,-0.00151363,-0.00209957,-0.00334052,-0.00357430,0.09022034,-0.079477 74,0.00026880,-0.10938010,0.07450357,-0.02424104,-0.00249160,0.1248548 0,-0.00793514,-0.00398210,-0.01465657,-0.00710378,-0.00782578,-0.01860 440,0.07928770,0.00778400,-0.04301597,0.00068708,-0.00018796,-0.000345 47,-0.07355779,0.00464940,-0.05622874,0.00276247,0.00288858,0.00493718 ,0.00363658,0.00293613,0.00822775,-0.04746729,0.00485331,0.10117594,-0 .00329896,-0.00228797,-0.01098103,-0.00296442,-0.00418765,-0.00077074, -0.27849671,0.11932261,0.01552355,-0.00203138,-0.00096224,0.00128691,0 .61335441,-0.00045888,-0.03390369,-0.00402221,-0.00694273,-0.00415283, -0.01623183,0.00293040,0.00173089,0.00525083,-0.00343965,0.00053029,0. 00718458,0.00047364,-0.00019121,0.00088215,0.00465225,-0.00123193,0.00 593158,-0.00009592,-0.00005050,0.00007231,-0.00013310,0.00009262,-0.00 026441,-0.01329082,0.01746372,-0.00626748,-0.00064973,0.00103804,-0.00 020886,-0.00194816,0.00015061,0.00565648,0.11365266,-0.17672273,0.0098 7271,0.03687966,-0.01180974,-0.00384578,-0.07697978,0.69648069,0.00261 726,-0.00294934,0.09601516,-0.00725249,-0.00388831,-0.01471667,-0.0024 6740,-0.00370225,-0.00819729,0.07460839,0.00114118,-0.05928348,0.00037 692,-0.00016765,0.00051677,-0.05622803,0.00592994,-0.04544811,0.001311 05,0.00249283,0.00347914,0.00221836,0.00184745,0.00581870,0.02089164,- 0.01396243,0.06771549,-0.00385964,-0.00289196,-0.00840544,0.00352278,0 .00142721,-0.00340156,0.11064820,0.00233367,-0.10294415,-0.00889254,0. 00533114,0.00510311,-0.27483670,-0.11940094,0.26051069,0.00284765,0.00 179510,-0.00925328,0.00057452,0.00055492,0.00081308,0.00042560,0.00034 083,0.00045019,-0.00254153,-0.00029367,0.00084390,-0.00008999,0.000028 55,0.00002287,0.00276197,-0.00009570,0.00131050,-0.00013096,-0.0000598 2,-0.00024217,-0.00016714,-0.00013666,-0.00025882,-0.00454535,0.005461 02,-0.00229602,0.00038904,0.00031593,0.00000198,-0.00098909,-0.0005048 3,0.00114369,-0.02139541,-0.01963973,0.02646366,0.00047459,-0.00062299 ,-0.00253975,-0.19160063,-0.08168950,0.12739839,0.20993788,0.00268172, 0.00171585,-0.00823133,0.00059408,0.00037269,0.00037399,0.00041253,0.0 0003324,0.00085841,-0.00316287,-0.00077193,0.00066687,0.00001043,0.000 19940,-0.00009169,0.00288826,-0.00005032,0.00249250,-0.00005982,-0.000 07527,-0.00016852,-0.00015361,-0.00013242,-0.00037081,0.00392615,0.000 12570,-0.00206313,0.00058220,0.00054874,-0.00007841,0.00086090,0.00082 820,0.00010969,0.00732254,0.00892002,-0.01051840,-0.00112858,0.0004548 1,-0.00186242,-0.08283988,-0.12379002,0.08838259,0.09193622,0.12296490 ,0.00692039,0.00569282,-0.01813364,0.00119002,-0.00024758,0.00124288,- 0.00011443,0.00089024,0.00073846,-0.00540867,-0.00244374,0.00121738,-0 .00025452,0.00008422,0.00008872,0.00493631,0.00007284,0.00347831,-0.00 024213,-0.00016853,-0.00054967,-0.00027281,-0.00020171,-0.00058150,0.0 0201047,0.00245555,-0.00179694,0.00037488,0.00070935,0.00012926,0.0000 8232,0.00070054,0.00016568,-0.01140411,0.00061755,0.00692482,-0.001325 77,-0.00227003,-0.00353906,0.14334928,0.08588048,-0.15638741,-0.140432 54,-0.09202560,0.16679739,-0.00060717,-0.00706238,-0.00773288,-0.00040 039,0.00012629,-0.00087880,-0.00007353,-0.00013414,0.00020436,-0.00345 653,0.00033840,0.00375571,0.00007000,0.00002889,-0.00024771,0.00363698 ,-0.00013308,0.00221855,-0.00016721,-0.00015363,-0.00027293,-0.0001891 7,-0.00015957,-0.00044797,0.00140576,0.00028534,-0.00655329,-0.0000460 9,-0.00101582,0.00094823,0.00006297,-0.00045561,-0.00030278,-0.0062977 5,0.03979736,-0.00324969,-0.00429457,0.00341248,0.00371315,-0.06103109 ,0.02703967,0.00994382,0.00404887,-0.02387026,0.00059132,0.06733891,-0 .00010613,-0.00415887,-0.00556476,-0.00029660,0.00043261,-0.00010784,- 0.00055899,0.00037564,0.00023500,-0.00296981,0.00139959,0.00229606,-0. 00011153,0.00017778,-0.00063254,0.00293526,0.00009274,0.00184688,-0.00 013665,-0.00013240,-0.00020171,-0.00015951,-0.00006879,-0.00020682,-0. 00053421,0.00103378,-0.00364591,0.00048111,0.00026195,-0.00094540,0.00 030066,0.00055044,0.00071725,-0.00469589,-0.01092248,0.00425709,0.0019 7499,0.00109682,0.00043164,0.03931093,-0.36563422,0.03807686,0.0026103 1,-0.01134360,0.00025359,-0.03804394,0.38683899,-0.00036563,-0.0162081 9,-0.02203861,-0.00064731,-0.00029065,-0.00183905,0.00058301,0.0006889 7,0.00188797,-0.01102210,-0.00378066,0.00438675,0.00019501,0.00048898, -0.00008839,0.00822919,-0.00026433,0.00581964,-0.00025897,-0.00037093, -0.00058175,-0.00044800,-0.00020698,-0.00091824,0.00057800,-0.00063394 ,-0.01310721,0.00100194,-0.00029927,0.00179571,0.00006851,0.00036962,0 .00045377,-0.01430234,0.00314474,0.00554849,0.00141924,0.00213538,0.00 559399,0.02008422,0.02951038,-0.04037495,-0.00342568,0.02252626,0.0002 0535,-0.00168910,-0.03680938,0.05325651||0.00006244,0.00001020,0.00001 730,0.00002697,0.00000715,-0.00000334,0.00000668,-0.00000397,-0.000022 97,-0.00000467,0.00001718,-0.00002150,-0.00000025,0.00000040,0.0000047 1,-0.00003885,0.00001287,0.00004918,-0.00002272,-0.00000472,-0.0000127 3,-0.00001819,0.00000408,0.00001569,-0.00006224,-0.00001264,-0.0000056 6,-0.00002393,-0.00000399,0.00000247,-0.00000634,0.00000477,0.00002529 ,0.00001202,-0.00001719,0.00001833,-0.00000359,-0.00000040,-0.00000306 ,0.00003053,-0.00001043,-0.00005731,0.00002126,0.00000393,0.00001090,0 .00002090,-0.00000725,-0.00001731|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 16:41:06 2016.