Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6860. 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-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutoria l\chair_boat\Chair_TS_opt(b2).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5876 0.60232 0.01374 C 0.50578 1.1931 -0.60558 C 1.75064 0.59193 -0.73592 H -1.41068 1.18824 0.37277 H -0.6399 -0.46156 0.15107 H 0.38018 2.18146 -1.01102 H 2.63373 1.17028 -0.92391 H 1.86447 -0.47269 -0.65186 C 0.01265 0.97717 2.09681 C 1.25751 0.37599 1.96647 C 2.35089 0.96678 1.34715 H -0.87043 0.39882 2.2848 H -0.10118 2.04179 2.01275 H 1.38311 -0.61236 2.37191 H 3.17397 0.38086 0.98812 H 2.4032 2.03066 1.20982 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H4 Dist= 4.24D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and H4 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.2456 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.138 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.2656 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.074 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 97.7572 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 93.4971 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 124.3054 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 94.701 calculate D2E/DX2 analytically ! ! A12 A(7,3,8) 117.4591 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 81.3377 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 93.7768 calculate D2E/DX2 analytically ! ! A15 A(1,4,12) 84.4744 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 90.2615 calculate D2E/DX2 analytically ! ! A17 A(12,4,13) 49.1322 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 94.701 calculate D2E/DX2 analytically ! ! A19 A(1,9,12) 81.3377 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 93.7768 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 122.4704 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(12,9,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 124.3054 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A28 A(3,11,10) 97.7572 calculate D2E/DX2 analytically ! ! A29 A(3,11,15) 78.4215 calculate D2E/DX2 analytically ! ! A30 A(3,11,16) 93.4971 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(15,11,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 160.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -20.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -20.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 160.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 78.8678 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -101.1322 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) -118.6462 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,13) -69.7799 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 61.3538 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,13) 110.2201 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.4135 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) -175.516 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,13) 67.2649 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,10) 67.6542 calculate D2E/DX2 analytically ! ! D15 D(5,1,9,12) -53.4482 calculate D2E/DX2 analytically ! ! D16 D(5,1,9,13) -170.6673 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -160.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) 20.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,11) -77.2876 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,7) 20.0 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,8) -160.0 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,11) 102.7124 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,10) 54.4135 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,15) 175.0199 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,16) -67.6542 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,10) 175.516 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,15) -63.8777 calculate D2E/DX2 analytically ! ! D28 D(7,3,11,16) 53.4482 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,10) -67.2649 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,15) 53.3414 calculate D2E/DX2 analytically ! ! D31 D(8,3,11,16) 170.6673 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,11) 77.2876 calculate D2E/DX2 analytically ! ! D33 D(1,9,10,14) -102.7124 calculate D2E/DX2 analytically ! ! D34 D(4,9,10,11) 74.5289 calculate D2E/DX2 analytically ! ! D35 D(4,9,10,14) -105.4711 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,11) 160.0 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,14) -20.0 calculate D2E/DX2 analytically ! ! D38 D(13,9,10,11) -20.0 calculate D2E/DX2 analytically ! ! D39 D(13,9,10,14) 160.0 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,3) -78.8678 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,15) -160.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,16) 20.0 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) 101.1322 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) 20.0 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,16) -160.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587599 0.602318 0.013742 2 6 0 0.505783 1.193105 -0.605576 3 6 0 1.750640 0.591933 -0.735923 4 1 0 -1.410678 1.188243 0.372769 5 1 0 -0.639904 -0.461564 0.151071 6 1 0 0.380182 2.181460 -1.011024 7 1 0 2.633728 1.170280 -0.923912 8 1 0 1.864473 -0.472687 -0.651860 9 6 0 0.012654 0.977166 2.096813 10 6 0 1.257512 0.375994 1.966466 11 6 0 2.350893 0.966780 1.347148 12 1 0 -0.870433 0.398819 2.284803 13 1 0 -0.101178 2.041786 2.012751 14 1 0 1.383113 -0.612362 2.371914 15 1 0 3.173973 0.380856 0.988121 16 1 0 2.403199 2.030663 1.209819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.455497 1.388549 0.000000 4 H 1.072226 2.151745 3.402751 0.000000 5 H 1.073983 2.150126 2.758862 1.834422 0.000000 6 H 2.116704 1.075644 2.116704 2.471546 3.062126 7 H 3.402751 2.151745 1.072226 4.247225 3.812501 8 H 2.758862 2.150126 1.073983 3.812501 2.629967 9 C 2.200000 2.755488 3.345653 2.245609 2.506330 10 C 2.696068 2.801458 2.755488 3.212297 2.756329 11 C 3.247389 2.696068 2.200000 3.892028 3.523583 12 H 2.297634 3.298355 4.004011 2.137973 2.312188 13 H 2.510917 2.818563 3.617529 2.265583 3.165887 14 H 3.304561 3.590942 3.353215 3.878663 3.007903 15 H 3.892028 3.212297 2.245609 4.695695 3.994494 16 H 3.523583 2.756329 2.506330 3.994494 4.073404 6 7 8 9 10 6 H 0.000000 7 H 2.471546 0.000000 8 H 3.062126 1.834422 0.000000 9 C 3.353215 4.004011 3.617529 0.000000 10 C 3.590942 3.298355 2.818563 1.388549 0.000000 11 C 3.304561 2.297634 2.510917 2.455497 1.388549 12 H 3.950230 4.813537 4.106485 1.072226 2.151745 13 H 3.065033 4.106485 4.157705 1.073983 2.150126 14 H 4.500620 3.950230 3.065033 2.116704 1.075644 15 H 3.878663 2.137973 2.265583 3.402751 2.151745 16 H 3.007903 2.312188 3.165887 2.758862 2.150126 11 12 13 14 15 11 C 0.000000 12 H 3.402751 0.000000 13 H 2.758862 1.834422 0.000000 14 H 2.116704 2.471546 3.062126 0.000000 15 H 1.072226 4.247225 3.812501 2.471546 0.000000 16 H 1.073983 3.812501 2.629967 3.062126 1.834422 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 -1.469246 -0.182231 -0.666703 2 6 0 -0.375864 0.408556 -1.286021 3 6 0 0.868993 -0.192617 -1.416368 4 1 0 -2.292325 0.403694 -0.307676 5 1 0 -1.521552 -1.246113 -0.529374 6 1 0 -0.501465 1.396911 -1.691469 7 1 0 1.752080 0.385730 -1.604358 8 1 0 0.982825 -1.257237 -1.332306 9 6 0 -0.868993 0.192617 1.416368 10 6 0 0.375864 -0.408556 1.286021 11 6 0 1.469246 0.182231 0.666703 12 1 0 -1.752080 -0.385730 1.604358 13 1 0 -0.982825 1.257237 1.332306 14 1 0 0.501465 -1.396911 1.691469 15 1 0 2.292325 -0.403694 0.307676 16 1 0 1.521552 1.246113 0.529374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603140 3.8700049 2.3919571 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 229.2443960835 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= 7.49D-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) (AG) (AU) (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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (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) = -231.567408689 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0020 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.14D-02 8.69D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.02D-03 3.32D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 9.16D-05 1.82D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.59D-07 2.34D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.02D-08 2.31D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.68D-11 1.83D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.51D-13 2.05D-07. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.78D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 171 with 27 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17450 -11.17414 -11.16959 -11.16940 -11.15559 Alpha occ. eigenvalues -- -11.15543 -1.09152 -1.03019 -0.95431 -0.87085 Alpha occ. eigenvalues -- -0.77316 -0.74488 -0.65521 -0.63076 -0.61306 Alpha occ. eigenvalues -- -0.58604 -0.54495 -0.51990 -0.51482 -0.51274 Alpha occ. eigenvalues -- -0.44943 -0.29447 -0.27921 Alpha virt. eigenvalues -- 0.13645 0.18711 0.25427 0.26677 0.29521 Alpha virt. eigenvalues -- 0.31248 0.33234 0.33589 0.36743 0.37210 Alpha virt. eigenvalues -- 0.38691 0.39175 0.41684 0.52715 0.57433 Alpha virt. eigenvalues -- 0.58741 0.60241 0.89308 0.90877 0.91143 Alpha virt. eigenvalues -- 0.94928 0.97531 0.99499 1.05387 1.06580 Alpha virt. eigenvalues -- 1.07479 1.07915 1.09626 1.14485 1.19065 Alpha virt. eigenvalues -- 1.21880 1.27177 1.31473 1.31786 1.34914 Alpha virt. eigenvalues -- 1.35467 1.38041 1.39838 1.41369 1.43130 Alpha virt. eigenvalues -- 1.49206 1.50159 1.56755 1.60246 1.70047 Alpha virt. eigenvalues -- 1.71241 1.83372 2.04377 2.20175 2.24001 Alpha virt. eigenvalues -- 2.76644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.352709 0.451469 -0.099669 0.388051 0.398410 -0.039493 2 C 0.451469 5.282581 0.446416 -0.045503 -0.049921 0.403984 3 C -0.099669 0.446416 5.349464 0.002857 0.002317 -0.040000 4 H 0.388051 -0.045503 0.002857 0.471133 -0.021808 -0.001718 5 H 0.398410 -0.049921 0.002317 -0.021808 0.460974 0.001954 6 H -0.039493 0.403984 -0.040000 -0.001718 0.001954 0.455188 7 H 0.002796 -0.045294 0.386660 -0.000059 -0.000014 -0.001688 8 H 0.002373 -0.049453 0.397119 -0.000015 0.001538 0.001951 9 C 0.076883 -0.038210 -0.021031 -0.017229 -0.011536 0.000146 10 C -0.046242 -0.056724 -0.038210 0.001485 -0.004214 -0.000033 11 C -0.027086 -0.046242 0.076883 0.000449 0.000230 0.000137 12 H -0.015004 0.001503 0.000293 -0.001757 -0.000598 -0.000001 13 H -0.011485 -0.003458 0.000145 -0.001064 0.000596 0.000198 14 H 0.000137 -0.000033 0.000146 -0.000005 0.000196 0.000003 15 H 0.000449 0.001485 -0.017229 -0.000003 0.000002 -0.000005 16 H 0.000230 -0.004214 -0.011536 0.000002 -0.000002 0.000196 7 8 9 10 11 12 1 C 0.002796 0.002373 0.076883 -0.046242 -0.027086 -0.015004 2 C -0.045294 -0.049453 -0.038210 -0.056724 -0.046242 0.001503 3 C 0.386660 0.397119 -0.021031 -0.038210 0.076883 0.000293 4 H -0.000059 -0.000015 -0.017229 0.001485 0.000449 -0.001757 5 H -0.000014 0.001538 -0.011536 -0.004214 0.000230 -0.000598 6 H -0.001688 0.001951 0.000146 -0.000033 0.000137 -0.000001 7 H 0.468126 -0.021800 0.000293 0.001503 -0.015004 -0.000001 8 H -0.021800 0.458886 0.000145 -0.003458 -0.011485 0.000004 9 C 0.000293 0.000145 5.349464 0.446416 -0.099669 0.386660 10 C 0.001503 -0.003458 0.446416 5.282581 0.451469 -0.045294 11 C -0.015004 -0.011485 -0.099669 0.451469 5.352709 0.002796 12 H -0.000001 0.000004 0.386660 -0.045294 0.002796 0.468126 13 H 0.000004 -0.000001 0.397119 -0.049453 0.002373 -0.021800 14 H -0.000001 0.000198 -0.040000 0.403984 -0.039493 -0.001688 15 H -0.001757 -0.001064 0.002857 -0.045503 0.388051 -0.000059 16 H -0.000598 0.000596 0.002317 -0.049921 0.398410 -0.000014 13 14 15 16 1 C -0.011485 0.000137 0.000449 0.000230 2 C -0.003458 -0.000033 0.001485 -0.004214 3 C 0.000145 0.000146 -0.017229 -0.011536 4 H -0.001064 -0.000005 -0.000003 0.000002 5 H 0.000596 0.000196 0.000002 -0.000002 6 H 0.000198 0.000003 -0.000005 0.000196 7 H 0.000004 -0.000001 -0.001757 -0.000598 8 H -0.000001 0.000198 -0.001064 0.000596 9 C 0.397119 -0.040000 0.002857 0.002317 10 C -0.049453 0.403984 -0.045503 -0.049921 11 C 0.002373 -0.039493 0.388051 0.398410 12 H -0.021800 -0.001688 -0.000059 -0.000014 13 H 0.458886 0.001951 -0.000015 0.001538 14 H 0.001951 0.455188 -0.001718 0.001954 15 H -0.000015 -0.001718 0.471133 -0.021808 16 H 0.001538 0.001954 -0.021808 0.460974 Mulliken charges: 1 1 C -0.434528 2 C -0.248385 3 C -0.434626 4 H 0.225183 5 H 0.221876 6 H 0.219179 7 H 0.226835 8 H 0.224467 9 C -0.434626 10 C -0.248385 11 C -0.434528 12 H 0.226835 13 H 0.224467 14 H 0.219179 15 H 0.225183 16 H 0.221876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012531 2 C -0.029206 3 C 0.016676 9 C 0.016676 10 C -0.029206 11 C 0.012531 APT charges: 1 1 C -0.807412 2 C -0.561839 3 C -0.802102 4 H 0.418586 5 H 0.391807 6 H 0.534689 7 H 0.431304 8 H 0.394968 9 C -0.802102 10 C -0.561839 11 C -0.807412 12 H 0.431304 13 H 0.394968 14 H 0.534689 15 H 0.418586 16 H 0.391807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002981 2 C -0.027150 3 C 0.024170 9 C 0.024170 10 C -0.027150 11 C 0.002981 Electronic spatial extent (au): = 582.3449 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= -36.8255 YY= -36.1660 ZZ= -45.3339 XY= -0.4577 XZ= -3.3897 YZ= -1.2087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6163 YY= 3.2758 ZZ= -5.8921 XY= -0.4577 XZ= -3.3897 YZ= -1.2087 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= -326.9465 YYYY= -89.0747 ZZZZ= -419.3224 XXXY= 0.5848 XXXZ= -17.3129 YYYX= 2.2709 YYYZ= 6.0865 ZZZX= -6.5169 ZZZY= -1.5565 XXYY= -67.6250 XXZZ= -126.4785 YYZZ= -72.7932 XXYZ= -0.1157 YYXZ= -0.3094 ZZXY= -0.2038 N-N= 2.292443960835D+02 E-N=-9.966078659151D+02 KE= 2.311125848068D+02 Symmetry AG KE= 1.141853290755D+02 Symmetry AU KE= 1.169272557314D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.362 -0.245 47.967 -4.465 0.440 68.864 Calling FoFJK, ICntrl= 100147 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 0.025640424 0.013403278 0.019894476 2 6 -0.014426084 -0.012898167 -0.038744961 3 6 -0.013223188 0.013097349 0.035362124 4 1 -0.012430435 -0.002920075 -0.026596065 5 1 -0.001950050 0.001619445 -0.001421097 6 1 0.005001697 0.007558979 0.015172053 7 1 -0.004736157 -0.002629175 -0.026259499 8 1 0.000609860 0.001441272 -0.002243820 9 6 0.013223188 -0.013097349 -0.035362124 10 6 0.014426084 0.012898167 0.038744961 11 6 -0.025640424 -0.013403278 -0.019894476 12 1 0.004736157 0.002629175 0.026259499 13 1 -0.000609860 -0.001441272 0.002243820 14 1 -0.005001697 -0.007558979 -0.015172053 15 1 0.012430435 0.002920075 0.026596065 16 1 0.001950050 -0.001619445 0.001421097 ------------------------------------------------------------------- Cartesian Forces: Max 0.038744961 RMS 0.016611946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020629902 RMS 0.006471198 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03590 0.00586 0.00825 0.00905 0.01340 Eigenvalues --- 0.01472 0.01587 0.02138 0.02292 0.02761 Eigenvalues --- 0.03225 0.04090 0.04283 0.04617 0.05263 Eigenvalues --- 0.06115 0.06193 0.06618 0.06880 0.06921 Eigenvalues --- 0.07000 0.08006 0.09489 0.10254 0.14073 Eigenvalues --- 0.14577 0.14771 0.15871 0.33024 0.33380 Eigenvalues --- 0.36672 0.37562 0.38940 0.38981 0.39630 Eigenvalues --- 0.39716 0.39766 0.40121 0.40356 0.44750 Eigenvalues --- 0.49604 0.53782 Eigenvectors required to have negative eigenvalues: R9 R4 D1 R10 D44 1 -0.50646 0.39276 -0.19157 0.18751 -0.16418 D2 D41 D7 D20 D36 1 -0.16360 -0.16012 0.15630 -0.15612 -0.15336 RFO step: Lambda0=9.035522360D-05 Lambda=-3.99334490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.03906101 RMS(Int)= 0.00268098 Iteration 2 RMS(Cart)= 0.00206155 RMS(Int)= 0.00136287 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00136287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136287 ClnCor: largest displacement from symmetrization is 1.62D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.01426 0.00000 -0.01378 -0.01383 2.61015 R2 2.02621 -0.00599 0.00000 -0.00673 -0.00631 2.01990 R3 2.02953 -0.00169 0.00000 -0.00265 -0.00265 2.02688 R4 4.15740 -0.00426 0.00000 -0.08109 -0.07986 4.07754 R5 2.62398 -0.01237 0.00000 -0.01252 -0.01230 2.61167 R6 2.03267 0.00064 0.00000 -0.00037 -0.00037 2.03230 R7 2.02621 -0.00071 0.00000 0.00160 0.00160 2.02782 R8 2.02953 -0.00154 0.00000 -0.00328 -0.00328 2.02625 R9 4.15740 0.01315 0.00000 -0.04113 -0.04150 4.11589 R10 4.24359 0.00479 0.00000 0.04973 0.04919 4.29278 R11 4.04018 0.01188 0.00000 0.15106 0.15023 4.19041 R12 4.28133 0.00151 0.00000 0.03786 0.03814 4.31947 R13 2.62398 -0.01068 0.00000 -0.01164 -0.01185 2.61212 R14 2.02621 -0.00190 0.00000 -0.00121 -0.00102 2.02519 R15 2.02953 -0.00007 0.00000 -0.00197 -0.00204 2.02749 R16 2.62398 -0.01421 0.00000 -0.01316 -0.01311 2.61086 R17 2.03267 0.00064 0.00000 -0.00041 -0.00041 2.03226 R18 2.02621 -0.00096 0.00000 0.00225 0.00225 2.02846 R19 2.02953 -0.00169 0.00000 -0.00351 -0.00351 2.02602 A1 2.11917 0.00222 0.00000 0.01314 0.01156 2.13073 A2 2.11396 0.00226 0.00000 0.00359 0.00315 2.11711 A3 1.70618 0.00276 0.00000 0.01659 0.01668 1.72286 A4 2.05005 -0.00449 0.00000 -0.01673 -0.01781 2.03224 A5 1.63183 -0.00295 0.00000 -0.00795 -0.00788 1.62395 A6 2.16954 -0.00598 0.00000 -0.02678 -0.02631 2.14323 A7 2.05682 0.00309 0.00000 0.01490 0.01370 2.07052 A8 2.05682 0.00289 0.00000 0.01188 0.01070 2.06752 A9 2.11917 -0.00113 0.00000 -0.00437 -0.01110 2.10808 A10 2.11396 0.00149 0.00000 0.00459 0.00278 2.11675 A11 1.65284 0.00523 0.00000 0.03567 0.03615 1.68899 A12 2.05005 -0.00036 0.00000 -0.00021 -0.00363 2.04642 A13 1.41961 0.01414 0.00000 0.11059 0.11069 1.53031 A14 1.63671 -0.00271 0.00000 -0.00292 -0.00303 1.63368 A15 1.47436 0.00034 0.00000 -0.02862 -0.02930 1.44505 A16 1.57536 -0.00546 0.00000 -0.07086 -0.07013 1.50523 A17 0.85752 -0.00256 0.00000 -0.02423 -0.02435 0.83317 A18 1.65284 0.00767 0.00000 0.04238 0.04292 1.69576 A19 1.41961 0.00693 0.00000 0.07813 0.07778 1.49739 A20 1.63671 -0.00412 0.00000 -0.01349 -0.01404 1.62268 A21 2.13751 0.00642 0.00000 0.04288 0.04222 2.17973 A22 2.11917 0.00008 0.00000 0.00895 0.00490 2.12407 A23 2.11396 0.00279 0.00000 0.00706 0.00578 2.11974 A24 2.05005 -0.00287 0.00000 -0.01600 -0.01745 2.03260 A25 2.16954 -0.00479 0.00000 -0.02469 -0.02432 2.14522 A26 2.05682 0.00229 0.00000 0.01165 0.01070 2.06753 A27 2.05682 0.00250 0.00000 0.01303 0.01214 2.06896 A28 1.70618 -0.00024 0.00000 0.01324 0.01398 1.72016 A29 1.36871 0.02063 0.00000 0.13910 0.13932 1.50804 A30 1.63183 -0.00363 0.00000 -0.00498 -0.00527 1.62656 A31 2.11917 -0.00166 0.00000 -0.00512 -0.01158 2.10759 A32 2.11396 0.00193 0.00000 0.00516 0.00340 2.11737 A33 2.05005 -0.00028 0.00000 -0.00004 -0.00432 2.04573 D1 2.79253 0.00273 0.00000 0.04047 0.04125 2.83378 D2 -0.34907 0.00862 0.00000 0.10811 0.10882 -0.24025 D3 -0.34907 -0.00395 0.00000 -0.04619 -0.04635 -0.39541 D4 2.79253 0.00194 0.00000 0.02145 0.02122 2.81375 D5 1.37650 -0.00518 0.00000 -0.04434 -0.04438 1.33212 D6 -1.76509 0.00070 0.00000 0.02330 0.02318 -1.74191 D7 -2.07077 -0.00308 0.00000 -0.03462 -0.03477 -2.10554 D8 -1.21789 -0.00491 0.00000 -0.05227 -0.05247 -1.27036 D9 1.07083 0.00337 0.00000 0.04899 0.04881 1.11963 D10 1.92370 0.00154 0.00000 0.03134 0.03111 1.95481 D11 -0.94970 -0.00514 0.00000 -0.02077 -0.01936 -0.96905 D12 -3.06333 -0.00427 0.00000 -0.02470 -0.02548 -3.08881 D13 1.17399 -0.00190 0.00000 -0.01004 -0.00996 1.16403 D14 1.18079 -0.00298 0.00000 -0.01607 -0.01512 1.16567 D15 -0.93285 -0.00211 0.00000 -0.02001 -0.02124 -0.95409 D16 -2.97871 0.00026 0.00000 -0.00535 -0.00573 -2.98444 D17 -2.79253 -0.01419 0.00000 -0.10955 -0.10919 -2.90172 D18 0.34907 0.00582 0.00000 0.06099 0.06082 0.40989 D19 -1.34892 0.00554 0.00000 0.04161 0.04129 -1.30763 D20 0.34907 -0.02008 0.00000 -0.17719 -0.17665 0.17241 D21 -2.79253 -0.00007 0.00000 -0.00665 -0.00663 -2.79916 D22 1.79267 -0.00034 0.00000 -0.02603 -0.02616 1.76651 D23 0.94970 0.00252 0.00000 0.00858 0.00652 0.95621 D24 3.05467 0.00163 0.00000 0.00642 0.00601 3.06069 D25 -1.18079 0.00130 0.00000 0.00222 0.00190 -1.17889 D26 3.06333 0.00076 0.00000 0.00004 0.00003 3.06337 D27 -1.11488 -0.00013 0.00000 -0.00212 -0.00047 -1.11534 D28 0.93285 -0.00045 0.00000 -0.00633 -0.00459 0.92826 D29 -1.17399 0.00071 0.00000 -0.00023 -0.00083 -1.17482 D30 0.93098 -0.00018 0.00000 -0.00239 -0.00133 0.92965 D31 2.97871 -0.00051 0.00000 -0.00660 -0.00545 2.97326 D32 1.34892 -0.00427 0.00000 -0.03898 -0.03894 1.30999 D33 -1.79267 0.00053 0.00000 0.02029 0.02026 -1.77241 D34 1.30077 -0.00036 0.00000 -0.02143 -0.02120 1.27957 D35 -1.84082 0.00444 0.00000 0.03783 0.03799 -1.80283 D36 2.79253 0.00850 0.00000 0.07827 0.07897 2.87150 D37 -0.34907 0.01330 0.00000 0.13754 0.13816 -0.21090 D38 -0.34907 -0.00460 0.00000 -0.05045 -0.05029 -0.39936 D39 2.79253 0.00019 0.00000 0.00882 0.00890 2.80143 D40 -1.37650 0.00970 0.00000 0.06002 0.06027 -1.31624 D41 -2.79253 -0.01427 0.00000 -0.11078 -0.11025 -2.90278 D42 0.34907 0.00568 0.00000 0.06365 0.06369 0.41275 D43 1.76509 0.00491 0.00000 0.00075 0.00103 1.76612 D44 0.34907 -0.01907 0.00000 -0.17004 -0.16949 0.17957 D45 -2.79253 0.00088 0.00000 0.00439 0.00445 -2.78808 Item Value Threshold Converged? Maximum Force 0.020630 0.000450 NO RMS Force 0.006471 0.000300 NO Maximum Displacement 0.228579 0.001800 NO RMS Displacement 0.039093 0.001200 NO Predicted change in Energy=-2.258509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578042 0.613742 0.018603 2 6 0 0.492313 1.208445 -0.620512 3 6 0 1.733751 0.608855 -0.717225 4 1 0 -1.433933 1.172205 0.331792 5 1 0 -0.625387 -0.449127 0.154610 6 1 0 0.373053 2.205104 -1.006563 7 1 0 2.594427 1.173787 -1.019840 8 1 0 1.845232 -0.455168 -0.645518 9 6 0 0.024905 0.963876 2.060589 10 6 0 1.266892 0.362625 1.979014 11 6 0 2.345037 0.949839 1.345275 12 1 0 -0.851981 0.410461 2.331355 13 1 0 -0.089441 2.026887 1.970873 14 1 0 1.383969 -0.628216 2.380344 15 1 0 3.221599 0.377058 1.109080 16 1 0 2.403965 2.012415 1.215244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381230 0.000000 3 C 2.426078 1.382039 0.000000 4 H 1.068887 2.149097 3.384084 0.000000 5 H 1.072581 2.144204 2.728544 1.820401 0.000000 6 H 2.118485 1.075447 2.117363 2.474525 3.064334 7 H 3.384756 2.139988 1.073074 4.249071 3.792148 8 H 2.730546 2.144440 1.072247 3.788984 2.596959 9 C 2.157741 2.732505 3.280617 2.271640 2.460125 10 C 2.703711 2.841288 2.747416 3.265458 2.751020 11 C 3.227602 2.713629 2.178038 3.918828 3.492593 12 H 2.337774 3.340272 4.002400 2.217470 2.351267 13 H 2.459079 2.779130 3.544110 2.285767 3.117162 14 H 3.312064 3.629534 3.353749 3.921563 3.003911 15 H 3.960104 3.336419 2.367026 4.786482 4.048813 16 H 3.504369 2.769618 2.480646 4.026898 4.044886 6 7 8 9 10 6 H 0.000000 7 H 2.449141 0.000000 8 H 3.061815 1.831640 0.000000 9 C 3.327052 4.016908 3.556725 0.000000 10 C 3.620407 3.378382 2.809169 1.382277 0.000000 11 C 3.315954 2.388748 2.487389 2.427939 1.381609 12 H 3.982856 4.867330 4.109263 1.071686 2.148500 13 H 3.018408 4.107955 4.092562 1.072901 2.146969 14 H 4.529988 4.034065 3.065706 2.117559 1.075425 15 H 3.991479 2.358055 2.380252 3.386529 2.139596 16 H 3.016315 2.394822 3.140634 2.733856 2.144315 11 12 13 14 15 11 C 0.000000 12 H 3.388836 0.000000 13 H 2.734610 1.823252 0.000000 14 H 2.117847 2.465912 3.064014 0.000000 15 H 1.073417 4.253131 3.798369 2.450219 0.000000 16 H 1.072124 3.796464 2.605429 3.061174 1.831444 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 -0.757336 -1.395766 -0.268622 2 6 0 -1.356454 -0.291704 0.305750 3 6 0 -1.304443 0.967804 -0.260787 4 1 0 -0.560300 -2.287795 0.286337 5 1 0 -0.538124 -1.427997 -1.318068 6 1 0 -1.831812 -0.403435 1.263945 7 1 0 -1.583457 1.836210 0.304465 8 1 0 -1.136406 1.099099 -1.311615 9 6 0 1.290107 -0.970296 0.263164 10 6 0 1.357338 0.288564 -0.303794 11 6 0 0.764798 1.400134 0.263791 12 1 0 1.535243 -1.852534 -0.293679 13 1 0 1.104037 -1.102949 1.311447 14 1 0 1.847221 0.396732 -1.255032 15 1 0 0.647072 2.306823 -0.298597 16 1 0 0.552465 1.443425 1.313786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273333 3.8736781 2.4068727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9368997731 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.531757 -0.506687 -0.453289 -0.505006 Ang=-115.75 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=4724549. 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) = -231.589982317 A.U. after 13 cycles NFock= 13 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 0.016219538 0.008676587 0.023161433 2 6 -0.010675109 -0.009442864 -0.030303189 3 6 -0.002235380 0.011750608 0.025842119 4 1 -0.012045908 -0.001021159 -0.022642210 5 1 -0.001281166 0.000293145 -0.002868604 6 1 0.003828117 0.005486440 0.012281698 7 1 -0.003629170 -0.004032429 -0.016928457 8 1 0.000395718 0.000420679 -0.001800453 9 6 0.003156998 -0.010110141 -0.027225536 10 6 0.009563663 0.010256877 0.030784263 11 6 -0.012845928 -0.012168234 -0.019766010 12 1 0.004119265 0.002180776 0.020451394 13 1 0.000920392 -0.000516830 0.002871351 14 1 -0.003847831 -0.005732105 -0.012360896 15 1 0.006916290 0.004415088 0.017117471 16 1 0.001440511 -0.000456438 0.001385625 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784263 RMS 0.012671259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013620914 RMS 0.003985318 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03573 0.00588 0.00864 0.00954 0.01351 Eigenvalues --- 0.01462 0.01627 0.02134 0.02290 0.02768 Eigenvalues --- 0.03215 0.04072 0.04267 0.04611 0.05249 Eigenvalues --- 0.06111 0.06188 0.06590 0.06869 0.06909 Eigenvalues --- 0.06980 0.07988 0.09313 0.10206 0.14074 Eigenvalues --- 0.14544 0.14733 0.15836 0.33001 0.33360 Eigenvalues --- 0.36626 0.37537 0.38935 0.38980 0.39630 Eigenvalues --- 0.39715 0.39765 0.40121 0.40356 0.44728 Eigenvalues --- 0.49601 0.53826 Eigenvectors required to have negative eigenvalues: R9 R4 D1 R10 D2 1 0.50215 -0.39769 0.19484 -0.18561 0.16872 D7 D44 D36 D41 D37 1 -0.15958 0.15793 0.15715 0.15661 0.15462 RFO step: Lambda0=7.195614424D-05 Lambda=-2.59575206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.03038939 RMS(Int)= 0.00202781 Iteration 2 RMS(Cart)= 0.00154644 RMS(Int)= 0.00115497 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 -0.00461 0.00000 -0.00431 -0.00441 2.60573 R2 2.01990 -0.00211 0.00000 -0.00083 -0.00044 2.01946 R3 2.02688 -0.00060 0.00000 -0.00113 -0.00113 2.02575 R4 4.07754 -0.00456 0.00000 -0.08420 -0.08366 3.99388 R5 2.61167 -0.00400 0.00000 0.00081 0.00101 2.61268 R6 2.03230 0.00025 0.00000 -0.00063 -0.00063 2.03167 R7 2.02782 -0.00026 0.00000 0.00139 0.00139 2.02921 R8 2.02625 -0.00050 0.00000 -0.00093 -0.00093 2.02532 R9 4.11589 0.00478 0.00000 -0.08068 -0.08077 4.03513 R10 4.29278 0.00324 0.00000 0.05732 0.05667 4.34944 R11 4.19041 0.00969 0.00000 0.16880 0.16849 4.35891 R12 4.31947 0.00203 0.00000 0.05970 0.06017 4.37964 R13 2.61212 -0.00330 0.00000 -0.00449 -0.00468 2.60744 R14 2.02519 -0.00057 0.00000 0.00041 0.00053 2.02572 R15 2.02749 -0.00002 0.00000 -0.00162 -0.00197 2.02552 R16 2.61086 -0.00457 0.00000 0.00117 0.00127 2.61213 R17 2.03226 0.00025 0.00000 -0.00067 -0.00067 2.03159 R18 2.02846 -0.00047 0.00000 0.00140 0.00140 2.02986 R19 2.02602 -0.00054 0.00000 -0.00098 -0.00098 2.02504 A1 2.13073 0.00099 0.00000 0.00039 -0.00172 2.12901 A2 2.11711 0.00079 0.00000 -0.00053 -0.00128 2.11583 A3 1.72286 0.00174 0.00000 0.01477 0.01486 1.73772 A4 2.03224 -0.00221 0.00000 -0.00739 -0.00914 2.02310 A5 1.62395 -0.00108 0.00000 0.00470 0.00466 1.62862 A6 2.14323 -0.00266 0.00000 -0.01558 -0.01549 2.12774 A7 2.07052 0.00120 0.00000 0.00669 0.00546 2.07598 A8 2.06752 0.00120 0.00000 0.00473 0.00357 2.07110 A9 2.10808 -0.00124 0.00000 -0.01071 -0.01589 2.09218 A10 2.11675 0.00022 0.00000 -0.00394 -0.00559 2.11116 A11 1.68899 0.00297 0.00000 0.03185 0.03209 1.72108 A12 2.04642 -0.00085 0.00000 -0.00738 -0.01067 2.03575 A13 1.53031 0.00940 0.00000 0.09421 0.09452 1.62482 A14 1.63368 -0.00111 0.00000 0.00747 0.00745 1.64114 A15 1.44505 -0.00113 0.00000 -0.04452 -0.04524 1.39981 A16 1.50523 -0.00445 0.00000 -0.07102 -0.07042 1.43481 A17 0.83317 -0.00179 0.00000 -0.02621 -0.02639 0.80677 A18 1.69576 0.00444 0.00000 0.03261 0.03290 1.72867 A19 1.49739 0.00540 0.00000 0.07524 0.07514 1.57254 A20 1.62268 -0.00179 0.00000 -0.00169 -0.00194 1.62073 A21 2.17973 0.00390 0.00000 0.03094 0.03012 2.20986 A22 2.12407 -0.00011 0.00000 -0.00090 -0.00433 2.11974 A23 2.11974 0.00092 0.00000 -0.00127 -0.00243 2.11731 A24 2.03260 -0.00184 0.00000 -0.01114 -0.01305 2.01955 A25 2.14522 -0.00220 0.00000 -0.01554 -0.01550 2.12972 A26 2.06753 0.00094 0.00000 0.00602 0.00498 2.07250 A27 2.06896 0.00107 0.00000 0.00614 0.00517 2.07413 A28 1.72016 0.00034 0.00000 0.01852 0.01873 1.73890 A29 1.50804 0.01267 0.00000 0.11117 0.11151 1.61955 A30 1.62656 -0.00162 0.00000 0.00671 0.00666 1.63322 A31 2.10759 -0.00142 0.00000 -0.01095 -0.01605 2.09154 A32 2.11737 0.00039 0.00000 -0.00424 -0.00576 2.11160 A33 2.04573 -0.00088 0.00000 -0.00770 -0.01151 2.03422 D1 2.83378 0.00294 0.00000 0.04997 0.05024 2.88402 D2 -0.24025 0.00747 0.00000 0.12292 0.12325 -0.11700 D3 -0.39541 -0.00324 0.00000 -0.05655 -0.05652 -0.45193 D4 2.81375 0.00129 0.00000 0.01640 0.01648 2.83023 D5 1.33212 -0.00323 0.00000 -0.04160 -0.04173 1.29039 D6 -1.74191 0.00130 0.00000 0.03134 0.03128 -1.71063 D7 -2.10554 -0.00261 0.00000 -0.04092 -0.04100 -2.14654 D8 -1.27036 -0.00395 0.00000 -0.06061 -0.05997 -1.33033 D9 1.11963 0.00315 0.00000 0.06041 0.06008 1.17972 D10 1.95481 0.00181 0.00000 0.04072 0.04112 1.99593 D11 -0.96905 -0.00219 0.00000 -0.00999 -0.00891 -0.97796 D12 -3.08881 -0.00258 0.00000 -0.01647 -0.01694 -3.10575 D13 1.16403 -0.00096 0.00000 -0.00701 -0.00684 1.15719 D14 1.16567 -0.00134 0.00000 -0.00716 -0.00667 1.15899 D15 -0.95409 -0.00174 0.00000 -0.01364 -0.01471 -0.96880 D16 -2.98444 -0.00011 0.00000 -0.00418 -0.00460 -2.98904 D17 -2.90172 -0.00910 0.00000 -0.08917 -0.08842 -2.99014 D18 0.40989 0.00414 0.00000 0.06702 0.06672 0.47661 D19 -1.30763 0.00353 0.00000 0.03884 0.03882 -1.26881 D20 0.17241 -0.01362 0.00000 -0.16193 -0.16116 0.01126 D21 -2.79916 -0.00038 0.00000 -0.00574 -0.00602 -2.80518 D22 1.76651 -0.00099 0.00000 -0.03391 -0.03392 1.73259 D23 0.95621 0.00037 0.00000 -0.00342 -0.00474 0.95147 D24 3.06069 0.00069 0.00000 0.00110 0.00086 3.06155 D25 -1.17889 0.00027 0.00000 -0.00350 -0.00354 -1.18243 D26 3.06337 0.00027 0.00000 -0.00272 -0.00279 3.06058 D27 -1.11534 0.00059 0.00000 0.00180 0.00281 -1.11253 D28 0.92826 0.00016 0.00000 -0.00280 -0.00159 0.92667 D29 -1.17482 -0.00009 0.00000 -0.00550 -0.00578 -1.18061 D30 0.92965 0.00022 0.00000 -0.00098 -0.00018 0.92947 D31 2.97326 -0.00020 0.00000 -0.00558 -0.00458 2.96868 D32 1.30999 -0.00278 0.00000 -0.03799 -0.03801 1.27198 D33 -1.77241 0.00112 0.00000 0.02964 0.02967 -1.74274 D34 1.27957 -0.00085 0.00000 -0.02950 -0.02954 1.25003 D35 -1.80283 0.00304 0.00000 0.03813 0.03814 -1.76469 D36 2.87150 0.00632 0.00000 0.07089 0.07088 2.94237 D37 -0.21090 0.01022 0.00000 0.13852 0.13856 -0.07234 D38 -0.39936 -0.00365 0.00000 -0.05642 -0.05611 -0.45546 D39 2.80143 0.00024 0.00000 0.01121 0.01158 2.81300 D40 -1.31624 0.00582 0.00000 0.05142 0.05155 -1.26468 D41 -2.90278 -0.00904 0.00000 -0.08847 -0.08763 -2.99041 D42 0.41275 0.00419 0.00000 0.07025 0.07000 0.48275 D43 1.76612 0.00192 0.00000 -0.01627 -0.01620 1.74992 D44 0.17957 -0.01294 0.00000 -0.15616 -0.15538 0.02419 D45 -2.78808 0.00029 0.00000 0.00256 0.00225 -2.78583 Item Value Threshold Converged? Maximum Force 0.013621 0.000450 NO RMS Force 0.003985 0.000300 NO Maximum Displacement 0.164527 0.001800 NO RMS Displacement 0.030397 0.001200 NO Predicted change in Energy=-1.450068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571519 0.620687 0.031260 2 6 0 0.484023 1.215429 -0.627120 3 6 0 1.731469 0.622939 -0.692984 4 1 0 -1.457415 1.161731 0.285192 5 1 0 -0.619726 -0.442768 0.157302 6 1 0 0.371209 2.221548 -0.988872 7 1 0 2.564213 1.172319 -1.090207 8 1 0 1.839498 -0.442059 -0.640378 9 6 0 0.028986 0.953482 2.030107 10 6 0 1.271750 0.355645 1.985648 11 6 0 2.341124 0.935703 1.329391 12 1 0 -0.834572 0.423291 2.379788 13 1 0 -0.081454 2.016070 1.942944 14 1 0 1.380127 -0.641190 2.373403 15 1 0 3.251145 0.380798 1.196144 16 1 0 2.407501 1.999168 1.215501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378895 0.000000 3 C 2.414186 1.382572 0.000000 4 H 1.068654 2.145781 3.378774 0.000000 5 H 1.071982 2.140840 2.717873 1.814524 0.000000 6 H 2.119472 1.075113 2.119767 2.467857 3.065003 7 H 3.375619 2.131549 1.073809 4.250333 3.781832 8 H 2.719105 2.141204 1.071754 3.781331 2.585358 9 C 2.113469 2.708603 3.228456 2.301627 2.424405 10 C 2.699540 2.861170 2.730907 3.315066 2.749180 11 C 3.204352 2.712011 2.135298 3.945927 3.469957 12 H 2.371443 3.377523 4.008285 2.306633 2.394923 13 H 2.416980 2.750639 3.489358 2.317607 3.086120 14 H 3.299529 3.640491 3.335295 3.957625 2.991636 15 H 4.003406 3.417289 2.436565 4.859036 4.091588 16 H 3.489585 2.776557 2.448130 4.062555 4.030749 6 7 8 9 10 6 H 0.000000 7 H 2.433191 0.000000 8 H 3.061393 1.825863 0.000000 9 C 3.292316 4.026366 3.515249 0.000000 10 C 3.624960 3.434865 2.802620 1.379799 0.000000 11 C 3.302772 2.441354 2.455574 2.416050 1.382282 12 H 4.004435 4.914635 4.125637 1.071966 2.143948 13 H 2.973663 4.112356 4.050433 1.071861 2.142427 14 H 4.529689 4.085030 3.055086 2.118116 1.075072 15 H 4.056684 2.515110 2.458180 3.377243 2.131186 16 H 3.009186 2.454491 3.118734 2.722935 2.141080 11 12 13 14 15 11 C 0.000000 12 H 3.383924 0.000000 13 H 2.722595 1.815203 0.000000 14 H 2.121337 2.457245 3.063094 0.000000 15 H 1.074156 4.253927 3.786560 2.435387 0.000000 16 H 1.071604 3.788138 2.593137 3.060674 1.825166 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 -0.877939 -1.307669 -0.272207 2 6 0 -1.390908 -0.159378 0.293162 3 6 0 -1.172482 1.088454 -0.260654 4 1 0 -0.842156 -2.233544 0.260237 5 1 0 -0.658503 -1.361071 -1.320130 6 1 0 -1.864374 -0.220365 1.256478 7 1 0 -1.465484 1.970802 0.276634 8 1 0 -0.996647 1.202065 -1.311764 9 6 0 1.153685 -1.087218 0.266917 10 6 0 1.392744 0.152190 -0.290365 11 6 0 0.885788 1.313927 0.261057 12 1 0 1.392719 -1.991494 -0.256780 13 1 0 0.943831 -1.196858 1.312301 14 1 0 1.889946 0.203925 -1.242150 15 1 0 0.973830 2.241727 -0.273028 16 1 0 0.681516 1.382976 1.310743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650953 3.9109297 2.4255124 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 230.5950752476 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998694 -0.000225 0.005401 0.050804 Ang= -5.86 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=4724520. 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) = -231.604290657 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.010091807 0.006101873 0.020302275 2 6 -0.007819439 -0.007370267 -0.021953332 3 6 0.001691702 0.009279348 0.017580716 4 1 -0.009862604 -0.000744524 -0.018313084 5 1 -0.000947065 -0.000270871 -0.003277901 6 1 0.002695004 0.003818736 0.009176227 7 1 -0.002024196 -0.003980816 -0.009850705 8 1 0.000187637 -0.000148731 -0.001606140 9 6 -0.000715232 -0.007597861 -0.018258856 10 6 0.006181432 0.008285168 0.022473014 11 6 -0.006397767 -0.009700554 -0.015589365 12 1 0.003293841 0.001706912 0.014685334 13 1 0.001500594 0.000427827 0.002981021 14 1 -0.002759465 -0.004142465 -0.009341616 15 1 0.003829311 0.004173541 0.009647103 16 1 0.001054440 0.000162684 0.001345307 ------------------------------------------------------------------- Cartesian Forces: Max 0.022473014 RMS 0.009219268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008567788 RMS 0.002492583 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03555 0.00588 0.00827 0.01080 0.01364 Eigenvalues --- 0.01439 0.01646 0.02123 0.02277 0.02769 Eigenvalues --- 0.03196 0.04029 0.04236 0.04670 0.05213 Eigenvalues --- 0.06108 0.06176 0.06531 0.06837 0.06884 Eigenvalues --- 0.06931 0.07911 0.09233 0.10131 0.14063 Eigenvalues --- 0.14426 0.14604 0.15743 0.32940 0.33307 Eigenvalues --- 0.36475 0.37469 0.38918 0.38979 0.39629 Eigenvalues --- 0.39715 0.39762 0.40120 0.40357 0.44676 Eigenvalues --- 0.49592 0.53916 Eigenvectors required to have negative eigenvalues: R9 R4 D1 R10 D2 1 0.50178 -0.40158 0.19488 -0.18637 0.16854 D7 D36 D44 D41 D37 1 -0.16030 0.15670 0.15414 0.15387 0.15381 RFO step: Lambda0=1.373428071D-05 Lambda=-1.58152582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.02420140 RMS(Int)= 0.00142675 Iteration 2 RMS(Cart)= 0.00106962 RMS(Int)= 0.00089541 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00089541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60573 -0.00094 0.00000 0.00031 0.00023 2.60596 R2 2.01946 -0.00055 0.00000 0.00148 0.00177 2.02124 R3 2.02575 -0.00007 0.00000 0.00003 0.00003 2.02578 R4 3.99388 -0.00342 0.00000 -0.07218 -0.07211 3.92177 R5 2.61268 -0.00041 0.00000 0.00581 0.00593 2.61861 R6 2.03167 0.00020 0.00000 -0.00008 -0.00008 2.03158 R7 2.02921 0.00004 0.00000 0.00124 0.00124 2.03045 R8 2.02532 0.00009 0.00000 0.00129 0.00129 2.02661 R9 4.03513 0.00067 0.00000 -0.08378 -0.08360 3.95153 R10 4.34944 0.00237 0.00000 0.07322 0.07246 4.42190 R11 4.35891 0.00751 0.00000 0.18494 0.18508 4.54399 R12 4.37964 0.00246 0.00000 0.09228 0.09277 4.47241 R13 2.60744 -0.00027 0.00000 0.00027 0.00015 2.60759 R14 2.02572 0.00007 0.00000 0.00117 0.00112 2.02684 R15 2.02552 0.00025 0.00000 -0.00048 -0.00096 2.02456 R16 2.61213 -0.00051 0.00000 0.00631 0.00639 2.61852 R17 2.03159 0.00019 0.00000 -0.00008 -0.00008 2.03152 R18 2.02986 -0.00011 0.00000 0.00087 0.00087 2.03074 R19 2.02504 0.00008 0.00000 0.00133 0.00133 2.02637 A1 2.12901 0.00019 0.00000 -0.01071 -0.01321 2.11580 A2 2.11583 0.00004 0.00000 -0.00379 -0.00487 2.11096 A3 1.73772 0.00104 0.00000 0.01317 0.01335 1.75107 A4 2.02310 -0.00100 0.00000 -0.00476 -0.00735 2.01575 A5 1.62862 0.00000 0.00000 0.01680 0.01670 1.64531 A6 2.12774 -0.00093 0.00000 -0.00807 -0.00827 2.11946 A7 2.07598 0.00015 0.00000 -0.00092 -0.00211 2.07387 A8 2.07110 0.00036 0.00000 -0.00020 -0.00138 2.06971 A9 2.09218 -0.00071 0.00000 -0.00747 -0.01067 2.08151 A10 2.11116 -0.00041 0.00000 -0.01115 -0.01233 2.09882 A11 1.72108 0.00160 0.00000 0.02546 0.02556 1.74664 A12 2.03575 -0.00110 0.00000 -0.01616 -0.01855 2.01720 A13 1.62482 0.00554 0.00000 0.06959 0.06963 1.69446 A14 1.64114 -0.00007 0.00000 0.01559 0.01566 1.65680 A15 1.39981 -0.00141 0.00000 -0.05530 -0.05608 1.34374 A16 1.43481 -0.00304 0.00000 -0.06804 -0.06779 1.36702 A17 0.80677 -0.00124 0.00000 -0.02951 -0.02952 0.77725 A18 1.72867 0.00220 0.00000 0.02291 0.02311 1.75177 A19 1.57254 0.00380 0.00000 0.06810 0.06813 1.64066 A20 1.62073 -0.00048 0.00000 0.01008 0.00992 1.63066 A21 2.20986 0.00191 0.00000 0.01721 0.01627 2.22613 A22 2.11974 -0.00018 0.00000 -0.00785 -0.01045 2.10930 A23 2.11731 0.00005 0.00000 -0.00693 -0.00785 2.10946 A24 2.01955 -0.00126 0.00000 -0.01003 -0.01223 2.00731 A25 2.12972 -0.00073 0.00000 -0.00812 -0.00835 2.12137 A26 2.07250 0.00019 0.00000 0.00003 -0.00108 2.07143 A27 2.07413 0.00020 0.00000 0.00001 -0.00109 2.07304 A28 1.73890 0.00046 0.00000 0.01805 0.01805 1.75695 A29 1.61955 0.00696 0.00000 0.07756 0.07761 1.69715 A30 1.63322 -0.00035 0.00000 0.01522 0.01533 1.64855 A31 2.09154 -0.00077 0.00000 -0.00788 -0.01097 2.08057 A32 2.11160 -0.00037 0.00000 -0.01169 -0.01273 2.09887 A33 2.03422 -0.00111 0.00000 -0.01582 -0.01841 2.01581 D1 2.88402 0.00243 0.00000 0.05909 0.05896 2.94298 D2 -0.11700 0.00582 0.00000 0.13578 0.13572 0.01872 D3 -0.45193 -0.00255 0.00000 -0.06295 -0.06283 -0.51477 D4 2.83023 0.00083 0.00000 0.01374 0.01392 2.84415 D5 1.29039 -0.00188 0.00000 -0.03532 -0.03553 1.25486 D6 -1.71063 0.00151 0.00000 0.04138 0.04123 -1.66940 D7 -2.14654 -0.00192 0.00000 -0.04410 -0.04413 -2.19068 D8 -1.33033 -0.00282 0.00000 -0.06527 -0.06401 -1.39435 D9 1.17972 0.00271 0.00000 0.07171 0.07109 1.25081 D10 1.99593 0.00182 0.00000 0.05054 0.05121 2.04714 D11 -0.97796 -0.00067 0.00000 -0.00148 -0.00081 -0.97877 D12 -3.10575 -0.00142 0.00000 -0.00866 -0.00885 -3.11460 D13 1.15719 -0.00037 0.00000 -0.00271 -0.00254 1.15465 D14 1.15899 -0.00044 0.00000 0.00090 0.00087 1.15987 D15 -0.96880 -0.00120 0.00000 -0.00627 -0.00717 -0.97596 D16 -2.98904 -0.00014 0.00000 -0.00032 -0.00085 -2.98990 D17 -2.99014 -0.00518 0.00000 -0.06207 -0.06144 -3.05158 D18 0.47661 0.00296 0.00000 0.06541 0.06510 0.54171 D19 -1.26881 0.00214 0.00000 0.03349 0.03364 -1.23517 D20 0.01126 -0.00857 0.00000 -0.13860 -0.13807 -0.12681 D21 -2.80518 -0.00043 0.00000 -0.01113 -0.01153 -2.81671 D22 1.73259 -0.00125 0.00000 -0.04305 -0.04299 1.68960 D23 0.95147 -0.00056 0.00000 -0.00912 -0.00965 0.94182 D24 3.06155 0.00030 0.00000 0.00325 0.00317 3.06471 D25 -1.18243 -0.00018 0.00000 -0.00400 -0.00391 -1.18634 D26 3.06058 0.00012 0.00000 0.00166 0.00166 3.06224 D27 -1.11253 0.00098 0.00000 0.01403 0.01448 -1.09805 D28 0.92667 0.00050 0.00000 0.00678 0.00740 0.93407 D29 -1.18061 -0.00040 0.00000 -0.00570 -0.00572 -1.18632 D30 0.92947 0.00046 0.00000 0.00668 0.00710 0.93657 D31 2.96868 -0.00003 0.00000 -0.00057 0.00002 2.96870 D32 1.27198 -0.00179 0.00000 -0.03323 -0.03334 1.23864 D33 -1.74274 0.00128 0.00000 0.04134 0.04132 -1.70142 D34 1.25003 -0.00103 0.00000 -0.03189 -0.03204 1.21799 D35 -1.76469 0.00204 0.00000 0.04269 0.04262 -1.72207 D36 2.94237 0.00409 0.00000 0.06071 0.06023 3.00261 D37 -0.07234 0.00716 0.00000 0.13528 0.13490 0.06255 D38 -0.45546 -0.00265 0.00000 -0.05821 -0.05789 -0.51335 D39 2.81300 0.00043 0.00000 0.01636 0.01677 2.82978 D40 -1.26468 0.00326 0.00000 0.04053 0.04062 -1.22406 D41 -2.99041 -0.00505 0.00000 -0.06004 -0.05940 -3.04981 D42 0.48275 0.00304 0.00000 0.06707 0.06674 0.54949 D43 1.74992 0.00018 0.00000 -0.03411 -0.03410 1.71582 D44 0.02419 -0.00812 0.00000 -0.13468 -0.13413 -0.10994 D45 -2.78583 -0.00004 0.00000 -0.00757 -0.00799 -2.79382 Item Value Threshold Converged? Maximum Force 0.008568 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.104031 0.001800 NO RMS Displacement 0.024260 0.001200 NO Predicted change in Energy=-8.849241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567034 0.623660 0.046915 2 6 0 0.478952 1.214960 -0.629814 3 6 0 1.735429 0.631990 -0.669847 4 1 0 -1.478498 1.152516 0.230141 5 1 0 -0.621902 -0.441478 0.154868 6 1 0 0.373205 2.232452 -0.960419 7 1 0 2.545747 1.162054 -1.135569 8 1 0 1.837173 -0.435172 -0.639237 9 6 0 0.028494 0.947281 2.008428 10 6 0 1.274981 0.355663 1.990368 11 6 0 2.338737 0.926814 1.310463 12 1 0 -0.816435 0.437223 2.428325 13 1 0 -0.076239 2.010801 1.932573 14 1 0 1.373351 -0.651641 2.352802 15 1 0 3.269399 0.393012 1.249401 16 1 0 2.410998 1.992656 1.217724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379016 0.000000 3 C 2.411463 1.385710 0.000000 4 H 1.069592 2.138933 3.377907 0.000000 5 H 1.071999 2.138081 2.718363 1.811143 0.000000 6 H 2.118250 1.075068 2.121689 2.452040 3.063332 7 H 3.373061 2.128433 1.074467 4.249682 3.777637 8 H 2.715169 2.137239 1.072438 3.777598 2.584124 9 C 2.075312 2.689774 3.191581 2.339968 2.405692 10 C 2.691069 2.870088 2.713874 3.363781 2.757292 11 C 3.183074 2.703054 2.091059 3.973578 3.460204 12 H 2.401681 3.411028 4.018534 2.404575 2.445111 13 H 2.391808 2.739967 3.457723 2.366697 3.077605 14 H 3.272399 3.630447 3.303818 3.986691 2.975923 15 H 4.027082 3.463184 2.468540 4.915106 4.127542 16 H 3.480463 2.784063 2.422958 4.099919 4.031520 6 7 8 9 10 6 H 0.000000 7 H 2.428243 0.000000 8 H 3.059832 1.816466 0.000000 9 C 3.253390 4.033287 3.491794 0.000000 10 C 3.611465 3.469379 2.802909 1.379880 0.000000 11 C 3.274891 2.466022 2.430617 2.413461 1.385663 12 H 4.015181 4.952877 4.148813 1.072557 2.138336 13 H 2.936074 4.124157 4.032137 1.071353 2.137433 14 H 4.505076 4.102771 3.035504 2.117494 1.075032 15 H 4.081028 2.608291 2.510799 3.374433 2.127940 16 H 2.992392 2.499209 3.109972 2.719255 2.137115 11 12 13 14 15 11 C 0.000000 12 H 3.382961 0.000000 13 H 2.719220 1.808261 0.000000 14 H 2.123666 2.446730 3.060473 0.000000 15 H 1.074619 4.252747 3.778526 2.429772 0.000000 16 H 1.072307 3.781700 2.587989 3.058990 1.815687 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 -0.930671 -1.257680 -0.272173 2 6 0 -1.403247 -0.087578 0.283903 3 6 0 -1.087396 1.148635 -0.256657 4 1 0 -1.021921 -2.191803 0.240772 5 1 0 -0.726775 -1.325971 -1.322385 6 1 0 -1.854815 -0.122460 1.258911 7 1 0 -1.404505 2.040609 0.251579 8 1 0 -0.921523 1.250780 -1.311255 9 6 0 1.070259 -1.144155 0.266628 10 6 0 1.405932 0.077259 -0.280673 11 6 0 0.936556 1.265575 0.255660 12 1 0 1.332886 -2.059167 -0.227496 13 1 0 0.860335 -1.238511 1.312968 14 1 0 1.885473 0.097375 -1.242614 15 1 0 1.150899 2.189628 -0.249304 16 1 0 0.751349 1.347179 1.308694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808341 3.9567102 2.4420788 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 231.1024826982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.000193 0.002781 0.027136 Ang= 3.13 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) = -231.613008510 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.005382901 0.004120625 0.014160220 2 6 -0.004560865 -0.004709892 -0.014246066 3 6 0.002183627 0.005391647 0.011038029 4 1 -0.007176346 -0.000825015 -0.013068698 5 1 -0.000494649 -0.000433938 -0.002625201 6 1 0.001726803 0.002368337 0.005994733 7 1 -0.000739513 -0.002645804 -0.004839742 8 1 0.000006111 -0.000260727 -0.001014428 9 6 -0.001356716 -0.004891408 -0.010130790 10 6 0.004064010 0.005200599 0.014368039 11 6 -0.003597360 -0.005661899 -0.010564784 12 1 0.002143758 0.000938991 0.009370327 13 1 0.001517164 0.001123432 0.002411899 14 1 -0.001749884 -0.002649146 -0.006261935 15 1 0.002082011 0.002662958 0.004470777 16 1 0.000568945 0.000271239 0.000937620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014368039 RMS 0.005906614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229852 RMS 0.001467284 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03533 0.00587 0.00801 0.01138 0.01382 Eigenvalues --- 0.01435 0.01647 0.02115 0.02260 0.02751 Eigenvalues --- 0.03172 0.03969 0.04204 0.04691 0.05164 Eigenvalues --- 0.06097 0.06161 0.06456 0.06796 0.06837 Eigenvalues --- 0.06879 0.07757 0.09216 0.10021 0.14006 Eigenvalues --- 0.14201 0.14374 0.15618 0.32857 0.33227 Eigenvalues --- 0.36212 0.37378 0.38892 0.38977 0.39627 Eigenvalues --- 0.39714 0.39759 0.40120 0.40359 0.44612 Eigenvalues --- 0.49577 0.53978 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D2 1 0.50646 -0.40227 -0.19129 0.19095 0.16165 D7 D44 D41 D36 D20 1 -0.15718 0.15496 0.15304 0.15257 0.14817 RFO step: Lambda0=5.105590206D-06 Lambda=-8.24038987D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.02084911 RMS(Int)= 0.00110848 Iteration 2 RMS(Cart)= 0.00079135 RMS(Int)= 0.00071093 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00071093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60596 0.00054 0.00000 0.00557 0.00554 2.61151 R2 2.02124 0.00018 0.00000 0.00309 0.00339 2.02462 R3 2.02578 0.00019 0.00000 0.00112 0.00112 2.02691 R4 3.92177 -0.00199 0.00000 -0.06014 -0.06012 3.86165 R5 2.61861 0.00059 0.00000 0.00501 0.00506 2.62368 R6 2.03158 0.00023 0.00000 0.00041 0.00041 2.03200 R7 2.03045 0.00023 0.00000 0.00138 0.00138 2.03183 R8 2.02661 0.00023 0.00000 0.00210 0.00210 2.02872 R9 3.95153 -0.00152 0.00000 -0.07221 -0.07192 3.87961 R10 4.42190 0.00180 0.00000 0.08842 0.08755 4.50945 R11 4.54399 0.00523 0.00000 0.19008 0.19042 4.73441 R12 4.47241 0.00240 0.00000 0.12486 0.12533 4.59774 R13 2.60759 0.00081 0.00000 0.00531 0.00526 2.61285 R14 2.02684 0.00044 0.00000 0.00147 0.00121 2.02805 R15 2.02456 0.00061 0.00000 0.00109 0.00057 2.02513 R16 2.61852 0.00064 0.00000 0.00481 0.00484 2.62336 R17 2.03152 0.00021 0.00000 0.00044 0.00044 2.03196 R18 2.03074 0.00023 0.00000 0.00111 0.00111 2.03185 R19 2.02637 0.00023 0.00000 0.00218 0.00218 2.02855 A1 2.11580 0.00001 0.00000 -0.01542 -0.01823 2.09757 A2 2.11096 -0.00030 0.00000 -0.00971 -0.01101 2.09995 A3 1.75107 0.00055 0.00000 0.01322 0.01338 1.76446 A4 2.01575 -0.00056 0.00000 -0.00862 -0.01173 2.00402 A5 1.64531 0.00031 0.00000 0.02103 0.02104 1.66636 A6 2.11946 -0.00035 0.00000 -0.00659 -0.00684 2.11263 A7 2.07387 -0.00013 0.00000 -0.00457 -0.00556 2.06831 A8 2.06971 0.00005 0.00000 -0.00228 -0.00335 2.06636 A9 2.08151 -0.00038 0.00000 -0.00240 -0.00380 2.07772 A10 2.09882 -0.00038 0.00000 -0.01246 -0.01299 2.08583 A11 1.74664 0.00085 0.00000 0.01858 0.01865 1.76529 A12 2.01720 -0.00083 0.00000 -0.01734 -0.01836 1.99884 A13 1.69446 0.00258 0.00000 0.04008 0.03994 1.73440 A14 1.65680 0.00023 0.00000 0.01505 0.01516 1.67196 A15 1.34374 -0.00111 0.00000 -0.06292 -0.06354 1.28020 A16 1.36702 -0.00186 0.00000 -0.06790 -0.06790 1.29912 A17 0.77725 -0.00070 0.00000 -0.03076 -0.03054 0.74671 A18 1.75177 0.00082 0.00000 0.01641 0.01667 1.76845 A19 1.64066 0.00236 0.00000 0.05779 0.05788 1.69855 A20 1.63066 0.00002 0.00000 0.01897 0.01879 1.64945 A21 2.22613 0.00066 0.00000 0.00663 0.00571 2.23183 A22 2.10930 -0.00018 0.00000 -0.01211 -0.01396 2.09534 A23 2.10946 -0.00019 0.00000 -0.01183 -0.01252 2.09694 A24 2.00731 -0.00078 0.00000 -0.00915 -0.01134 1.99597 A25 2.12137 -0.00023 0.00000 -0.00665 -0.00699 2.11437 A26 2.07143 -0.00002 0.00000 -0.00304 -0.00406 2.06737 A27 2.07304 -0.00013 0.00000 -0.00315 -0.00423 2.06881 A28 1.75695 0.00050 0.00000 0.01362 0.01367 1.77062 A29 1.69715 0.00302 0.00000 0.04203 0.04192 1.73908 A30 1.64855 0.00014 0.00000 0.01692 0.01702 1.66558 A31 2.08057 -0.00040 0.00000 -0.00253 -0.00380 2.07677 A32 2.09887 -0.00038 0.00000 -0.01275 -0.01321 2.08566 A33 2.01581 -0.00082 0.00000 -0.01677 -0.01786 1.99794 D1 2.94298 0.00160 0.00000 0.06719 0.06689 3.00987 D2 0.01872 0.00389 0.00000 0.13900 0.13871 0.15742 D3 -0.51477 -0.00172 0.00000 -0.06198 -0.06180 -0.57657 D4 2.84415 0.00056 0.00000 0.00983 0.01002 2.85417 D5 1.25486 -0.00108 0.00000 -0.03103 -0.03131 1.22356 D6 -1.66940 0.00121 0.00000 0.04078 0.04051 -1.62889 D7 -2.19068 -0.00122 0.00000 -0.04841 -0.04859 -2.23927 D8 -1.39435 -0.00164 0.00000 -0.06785 -0.06633 -1.46067 D9 1.25081 0.00189 0.00000 0.07421 0.07318 1.32398 D10 2.04714 0.00147 0.00000 0.05477 0.05544 2.10258 D11 -0.97877 -0.00002 0.00000 0.00623 0.00669 -0.97208 D12 -3.11460 -0.00062 0.00000 0.00043 0.00048 -3.11412 D13 1.15465 -0.00006 0.00000 0.00188 0.00213 1.15678 D14 1.15987 -0.00014 0.00000 0.00442 0.00404 1.16391 D15 -0.97596 -0.00073 0.00000 -0.00138 -0.00217 -0.97814 D16 -2.98990 -0.00018 0.00000 0.00007 -0.00052 -2.99042 D17 -3.05158 -0.00234 0.00000 -0.03278 -0.03250 -3.08409 D18 0.54171 0.00183 0.00000 0.05173 0.05156 0.59327 D19 -1.23517 0.00113 0.00000 0.02574 0.02581 -1.20936 D20 -0.12681 -0.00464 0.00000 -0.10469 -0.10451 -0.23132 D21 -2.81671 -0.00047 0.00000 -0.02018 -0.02045 -2.83715 D22 1.68960 -0.00117 0.00000 -0.04617 -0.04620 1.64340 D23 0.94182 -0.00035 0.00000 -0.00125 -0.00126 0.94056 D24 3.06471 0.00026 0.00000 0.01229 0.01233 3.07704 D25 -1.18634 -0.00010 0.00000 0.00457 0.00466 -1.18169 D26 3.06224 0.00020 0.00000 0.01237 0.01248 3.07472 D27 -1.09805 0.00081 0.00000 0.02591 0.02607 -1.07198 D28 0.93407 0.00045 0.00000 0.01818 0.01840 0.95247 D29 -1.18632 -0.00020 0.00000 0.00377 0.00384 -1.18249 D30 0.93657 0.00041 0.00000 0.01732 0.01742 0.95399 D31 2.96870 0.00005 0.00000 0.00959 0.00975 2.97845 D32 1.23864 -0.00114 0.00000 -0.02699 -0.02718 1.21146 D33 -1.70142 0.00102 0.00000 0.04705 0.04693 -1.65449 D34 1.21799 -0.00084 0.00000 -0.02863 -0.02871 1.18928 D35 -1.72207 0.00132 0.00000 0.04541 0.04540 -1.67667 D36 3.00261 0.00217 0.00000 0.04947 0.04888 3.05149 D37 0.06255 0.00433 0.00000 0.12352 0.12299 0.18554 D38 -0.51335 -0.00163 0.00000 -0.05682 -0.05650 -0.56986 D39 2.82978 0.00053 0.00000 0.01723 0.01760 2.84738 D40 -1.22406 0.00151 0.00000 0.02604 0.02607 -1.19799 D41 -3.04981 -0.00227 0.00000 -0.03188 -0.03162 -3.08143 D42 0.54949 0.00188 0.00000 0.05099 0.05079 0.60029 D43 1.71582 -0.00064 0.00000 -0.04806 -0.04808 1.66774 D44 -0.10994 -0.00442 0.00000 -0.10598 -0.10577 -0.21571 D45 -2.79382 -0.00027 0.00000 -0.02311 -0.02336 -2.81717 Item Value Threshold Converged? Maximum Force 0.005230 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.114855 0.001800 NO RMS Displacement 0.020950 0.001200 NO Predicted change in Energy=-4.653653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564678 0.627824 0.063858 2 6 0 0.476838 1.212005 -0.631673 3 6 0 1.739230 0.634347 -0.649116 4 1 0 -1.498001 1.143228 0.169363 5 1 0 -0.627600 -0.439535 0.148960 6 1 0 0.380796 2.240147 -0.931571 7 1 0 2.539285 1.143456 -1.155836 8 1 0 1.831681 -0.435079 -0.632067 9 6 0 0.026126 0.942869 1.994550 10 6 0 1.279124 0.358272 1.993889 11 6 0 2.335456 0.924996 1.293782 12 1 0 -0.797670 0.447860 2.472129 13 1 0 -0.070498 2.008728 1.939315 14 1 0 1.368582 -0.661962 2.321484 15 1 0 3.280221 0.412197 1.270859 16 1 0 2.407466 1.993437 1.219196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381950 0.000000 3 C 2.411714 1.388390 0.000000 4 H 1.071385 2.132223 3.377652 0.000000 5 H 1.072594 2.134656 2.718829 1.806420 0.000000 6 H 2.117637 1.075286 2.122196 2.438271 3.060246 7 H 3.374628 2.129116 1.075196 4.249215 3.773263 8 H 2.712307 2.132718 1.073550 3.770958 2.580327 9 C 2.043496 2.678176 3.165262 2.386297 2.396790 10 C 2.682775 2.875083 2.696923 3.414304 2.770533 11 C 3.164143 2.691508 2.053002 4.000917 3.457204 12 H 2.426199 3.441203 4.026513 2.505341 2.492691 13 H 2.380850 2.746693 3.444417 2.433020 3.083784 14 H 3.240049 3.609446 3.262249 4.013432 2.958729 15 H 4.035665 3.481132 2.471904 4.957732 4.153934 16 H 3.468911 2.786338 2.405048 4.132515 4.034400 6 7 8 9 10 6 H 0.000000 7 H 2.431481 0.000000 8 H 3.058039 1.807432 0.000000 9 C 3.220389 4.034990 3.472447 0.000000 10 C 3.592598 3.482139 2.798280 1.382663 0.000000 11 C 3.240758 2.467773 2.410910 2.413380 1.388223 12 H 4.023214 4.978078 4.162823 1.073198 2.133029 13 H 2.915339 4.140002 4.025230 1.071655 2.132712 14 H 4.469936 4.089235 2.998233 2.117677 1.075268 15 H 4.074158 2.640563 2.537178 3.375571 2.128396 16 H 2.965477 2.525990 3.107474 2.715815 2.132386 11 12 13 14 15 11 C 0.000000 12 H 3.381218 0.000000 13 H 2.716579 1.802493 0.000000 14 H 2.123547 2.438657 3.057710 0.000000 15 H 1.075207 4.251296 3.771347 2.431460 0.000000 16 H 1.073460 3.772472 2.580525 3.057036 1.806846 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 -0.963017 -1.223042 -0.267387 2 6 0 -1.409073 -0.034342 0.278333 3 6 0 -1.021872 1.187918 -0.254380 4 1 0 -1.170178 -2.152436 0.223711 5 1 0 -0.784026 -1.301166 -1.322051 6 1 0 -1.832378 -0.050316 1.266663 7 1 0 -1.344632 2.093195 0.227643 8 1 0 -0.865686 1.277851 -1.312694 9 6 0 1.010094 -1.183262 0.262824 10 6 0 1.411550 0.025418 -0.275400 11 6 0 0.967004 1.229713 0.253007 12 1 0 1.297033 -2.103499 -0.208965 13 1 0 0.816631 -1.266768 1.313558 14 1 0 1.858720 0.027458 -1.253273 15 1 0 1.255983 2.147562 -0.226695 16 1 0 0.800418 1.313704 1.310130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873565 3.9999594 2.4570454 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 231.4999253017 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.000188 0.001081 0.019169 Ang= 2.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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) = -231.617589995 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.001907230 0.002069415 0.007399611 2 6 -0.001357886 -0.002062943 -0.007316221 3 6 0.001305274 0.001890405 0.005481353 4 1 -0.004341786 -0.000536518 -0.007242242 5 1 0.000035127 -0.000437535 -0.001437903 6 1 0.000907507 0.001193819 0.003014027 7 1 -0.000191578 -0.001114484 -0.001858241 8 1 -0.000093682 -0.000093645 -0.000318711 9 6 -0.000897204 -0.002228833 -0.004416397 10 6 0.002486869 0.001945654 0.007095422 11 6 -0.001810500 -0.001866576 -0.005516103 12 1 0.000747036 0.000080023 0.004996929 13 1 0.001143448 0.001357944 0.001491947 14 1 -0.000876228 -0.001359653 -0.003331449 15 1 0.000920630 0.001065207 0.001605331 16 1 0.000115743 0.000097720 0.000352646 ------------------------------------------------------------------- Cartesian Forces: Max 0.007399611 RMS 0.002957235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926274 RMS 0.000749681 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03503 0.00587 0.00809 0.01160 0.01389 Eigenvalues --- 0.01442 0.01656 0.02108 0.02241 0.02722 Eigenvalues --- 0.03142 0.03914 0.04180 0.04664 0.05111 Eigenvalues --- 0.06084 0.06147 0.06389 0.06754 0.06765 Eigenvalues --- 0.06847 0.07533 0.09189 0.09882 0.13891 Eigenvalues --- 0.13939 0.14071 0.15503 0.32768 0.33133 Eigenvalues --- 0.35832 0.37281 0.38859 0.38976 0.39625 Eigenvalues --- 0.39714 0.39755 0.40120 0.40359 0.44548 Eigenvalues --- 0.49560 0.54001 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D44 1 -0.51031 0.40371 0.19772 -0.18646 -0.15563 D2 D7 D41 D20 D36 1 -0.15483 0.15345 -0.15252 -0.14886 -0.14828 RFO step: Lambda0=8.844078105D-06 Lambda=-2.89408212D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.02083145 RMS(Int)= 0.00093198 Iteration 2 RMS(Cart)= 0.00065630 RMS(Int)= 0.00057445 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00057445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61151 0.00113 0.00000 0.00947 0.00947 2.62097 R2 2.02462 0.00062 0.00000 0.00545 0.00577 2.03040 R3 2.02691 0.00032 0.00000 0.00215 0.00215 2.02906 R4 3.86165 -0.00091 0.00000 -0.03991 -0.03973 3.82192 R5 2.62368 0.00034 0.00000 0.00292 0.00295 2.62663 R6 2.03200 0.00022 0.00000 0.00076 0.00076 2.03275 R7 2.03183 0.00021 0.00000 0.00131 0.00131 2.03314 R8 2.02872 0.00008 0.00000 0.00154 0.00154 2.03026 R9 3.87961 -0.00171 0.00000 -0.05701 -0.05677 3.82284 R10 4.50945 0.00108 0.00000 0.10069 0.09981 4.60926 R11 4.73441 0.00293 0.00000 0.18584 0.18618 4.92059 R12 4.59774 0.00174 0.00000 0.15491 0.15529 4.75303 R13 2.61285 0.00109 0.00000 0.00852 0.00848 2.62134 R14 2.02805 0.00080 0.00000 0.00273 0.00236 2.03041 R15 2.02513 0.00084 0.00000 0.00273 0.00224 2.02738 R16 2.62336 0.00064 0.00000 0.00265 0.00266 2.62602 R17 2.03196 0.00020 0.00000 0.00077 0.00077 2.03274 R18 2.03185 0.00027 0.00000 0.00121 0.00121 2.03305 R19 2.02855 0.00008 0.00000 0.00168 0.00168 2.03022 A1 2.09757 0.00009 0.00000 -0.01554 -0.01802 2.07954 A2 2.09995 -0.00040 0.00000 -0.01660 -0.01765 2.08230 A3 1.76446 0.00025 0.00000 0.01174 0.01179 1.77624 A4 2.00402 -0.00029 0.00000 -0.01199 -0.01470 1.98931 A5 1.66636 0.00025 0.00000 0.01611 0.01622 1.68258 A6 2.11263 -0.00018 0.00000 -0.00713 -0.00722 2.10541 A7 2.06831 -0.00007 0.00000 -0.00465 -0.00532 2.06299 A8 2.06636 -0.00004 0.00000 -0.00277 -0.00355 2.06281 A9 2.07772 -0.00027 0.00000 -0.00008 -0.00060 2.07712 A10 2.08583 -0.00011 0.00000 -0.00991 -0.01005 2.07578 A11 1.76529 0.00038 0.00000 0.01257 0.01260 1.77789 A12 1.99884 -0.00034 0.00000 -0.01215 -0.01247 1.98637 A13 1.73440 0.00089 0.00000 0.01988 0.01978 1.75417 A14 1.67196 0.00013 0.00000 0.01024 0.01033 1.68228 A15 1.28020 -0.00057 0.00000 -0.06261 -0.06297 1.21723 A16 1.29912 -0.00090 0.00000 -0.06558 -0.06570 1.23342 A17 0.74671 -0.00018 0.00000 -0.02968 -0.02927 0.71744 A18 1.76845 0.00009 0.00000 0.00945 0.00972 1.77816 A19 1.69855 0.00117 0.00000 0.04612 0.04623 1.74477 A20 1.64945 0.00016 0.00000 0.02545 0.02528 1.67473 A21 2.23183 0.00009 0.00000 -0.00370 -0.00445 2.22738 A22 2.09534 -0.00010 0.00000 -0.01335 -0.01448 2.08086 A23 2.09694 -0.00019 0.00000 -0.01581 -0.01628 2.08066 A24 1.99597 -0.00037 0.00000 -0.00739 -0.00930 1.98667 A25 2.11437 -0.00013 0.00000 -0.00749 -0.00777 2.10661 A26 2.06737 0.00001 0.00000 -0.00349 -0.00432 2.06305 A27 2.06881 -0.00015 0.00000 -0.00471 -0.00558 2.06324 A28 1.77062 0.00038 0.00000 0.00772 0.00779 1.77841 A29 1.73908 0.00088 0.00000 0.01743 0.01736 1.75644 A30 1.66558 0.00014 0.00000 0.01470 0.01472 1.68029 A31 2.07677 -0.00028 0.00000 0.00065 0.00025 2.07702 A32 2.08566 -0.00012 0.00000 -0.00975 -0.00987 2.07579 A33 1.99794 -0.00033 0.00000 -0.01164 -0.01196 1.98598 D1 3.00987 0.00080 0.00000 0.06887 0.06852 3.07839 D2 0.15742 0.00196 0.00000 0.12654 0.12620 0.28362 D3 -0.57657 -0.00081 0.00000 -0.04789 -0.04767 -0.62424 D4 2.85417 0.00035 0.00000 0.00978 0.01001 2.86418 D5 1.22356 -0.00048 0.00000 -0.02647 -0.02675 1.19681 D6 -1.62889 0.00068 0.00000 0.03119 0.03093 -1.59796 D7 -2.23927 -0.00068 0.00000 -0.04798 -0.04836 -2.28763 D8 -1.46067 -0.00068 0.00000 -0.06382 -0.06239 -1.52307 D9 1.32398 0.00088 0.00000 0.06375 0.06260 1.38658 D10 2.10258 0.00087 0.00000 0.04792 0.04856 2.15114 D11 -0.97208 0.00018 0.00000 0.01093 0.01126 -0.96082 D12 -3.11412 -0.00012 0.00000 0.00761 0.00785 -3.10627 D13 1.15678 0.00005 0.00000 0.00376 0.00403 1.16081 D14 1.16391 -0.00010 0.00000 0.00107 0.00059 1.16450 D15 -0.97814 -0.00040 0.00000 -0.00225 -0.00282 -0.98096 D16 -2.99042 -0.00023 0.00000 -0.00610 -0.00664 -2.99706 D17 -3.08409 -0.00078 0.00000 -0.01648 -0.01639 -3.10048 D18 0.59327 0.00079 0.00000 0.03237 0.03230 0.62557 D19 -1.20936 0.00043 0.00000 0.01555 0.01554 -1.19383 D20 -0.23132 -0.00195 0.00000 -0.07439 -0.07435 -0.30567 D21 -2.83715 -0.00038 0.00000 -0.02554 -0.02566 -2.86281 D22 1.64340 -0.00073 0.00000 -0.04236 -0.04242 1.60098 D23 0.94056 0.00009 0.00000 0.01106 0.01122 0.95179 D24 3.07704 0.00021 0.00000 0.02036 0.02043 3.09748 D25 -1.18169 0.00007 0.00000 0.01509 0.01518 -1.16651 D26 3.07472 0.00022 0.00000 0.02170 0.02183 3.09655 D27 -1.07198 0.00035 0.00000 0.03100 0.03104 -1.04094 D28 0.95247 0.00021 0.00000 0.02574 0.02579 0.97826 D29 -1.18249 0.00008 0.00000 0.01540 0.01549 -1.16699 D30 0.95399 0.00020 0.00000 0.02471 0.02471 0.97870 D31 2.97845 0.00007 0.00000 0.01944 0.01945 2.99790 D32 1.21146 -0.00056 0.00000 -0.01781 -0.01803 1.19343 D33 -1.65449 0.00058 0.00000 0.04775 0.04758 -1.60691 D34 1.18928 -0.00043 0.00000 -0.01859 -0.01856 1.17072 D35 -1.67667 0.00071 0.00000 0.04697 0.04705 -1.62962 D36 3.05149 0.00089 0.00000 0.03939 0.03889 3.09037 D37 0.18554 0.00203 0.00000 0.10495 0.10450 0.29003 D38 -0.56986 -0.00075 0.00000 -0.04922 -0.04896 -0.61881 D39 2.84738 0.00040 0.00000 0.01634 0.01665 2.86403 D40 -1.19799 0.00043 0.00000 0.00826 0.00828 -1.18971 D41 -3.08143 -0.00077 0.00000 -0.01806 -0.01799 -3.09942 D42 0.60029 0.00079 0.00000 0.02740 0.02734 0.62763 D43 1.66774 -0.00070 0.00000 -0.05717 -0.05715 1.61059 D44 -0.21571 -0.00189 0.00000 -0.08348 -0.08342 -0.29912 D45 -2.81717 -0.00033 0.00000 -0.03802 -0.03808 -2.85526 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.117356 0.001800 NO RMS Displacement 0.020923 0.001200 NO Predicted change in Energy=-1.692142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564906 0.634863 0.078094 2 6 0 0.477222 1.209741 -0.634045 3 6 0 1.740987 0.631079 -0.631073 4 1 0 -1.516364 1.133157 0.107261 5 1 0 -0.630443 -0.434949 0.142198 6 1 0 0.393480 2.246037 -0.910046 7 1 0 2.539747 1.119513 -1.161125 8 1 0 1.822139 -0.440105 -0.615469 9 6 0 0.023544 0.939741 1.988896 10 6 0 1.283653 0.359848 1.995642 11 6 0 2.330542 0.929334 1.280952 12 1 0 -0.780262 0.453991 2.510799 13 1 0 -0.060676 2.008935 1.962040 14 1 0 1.366041 -0.673889 2.281442 15 1 0 3.286372 0.435601 1.273348 16 1 0 2.395280 1.999892 1.218208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386960 0.000000 3 C 2.412483 1.389950 0.000000 4 H 1.074439 2.128328 3.377507 0.000000 5 H 1.073732 2.129432 2.712572 1.801397 0.000000 6 H 2.119153 1.075685 2.121719 2.433294 3.056685 7 H 3.377784 2.130720 1.075891 4.249827 3.763656 8 H 2.708241 2.128648 1.074368 3.760730 2.566952 9 C 2.022471 2.675546 3.147876 2.439114 2.393275 10 C 2.677646 2.878872 2.679991 3.464691 2.780417 11 C 3.149159 2.679672 2.022961 4.027130 3.453326 12 H 2.448906 3.470225 4.032296 2.603864 2.534350 13 H 2.385702 2.769062 3.445100 2.515198 3.099843 14 H 3.208758 3.583033 3.213451 4.037417 2.935883 15 H 4.037410 3.482638 2.460335 4.991254 4.168789 16 H 3.453385 2.781030 2.391984 4.157690 4.030043 6 7 8 9 10 6 H 0.000000 7 H 2.436917 0.000000 8 H 3.056666 1.801419 0.000000 9 C 3.201113 4.035621 3.452772 0.000000 10 C 3.576749 3.481385 2.783486 1.387153 0.000000 11 C 3.207240 2.458389 2.393794 2.413199 1.389630 12 H 4.036245 4.994838 4.164787 1.074448 2.129318 13 H 2.917422 4.160221 4.023225 1.072842 2.127871 14 H 4.433671 4.055261 2.941899 2.119359 1.075678 15 H 4.051384 2.636635 2.545284 3.378197 2.130336 16 H 2.932107 2.541096 3.105552 2.709799 2.128347 11 12 13 14 15 11 C 0.000000 12 H 3.378694 0.000000 13 H 2.710598 1.799108 0.000000 14 H 2.121689 2.435433 3.055336 0.000000 15 H 1.075844 4.250780 3.761968 2.436163 0.000000 16 H 1.074348 3.760940 2.566143 3.055962 1.801136 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 -0.983435 -1.201334 -0.259092 2 6 0 -1.412464 0.004073 0.276246 3 6 0 -0.973923 1.211128 -0.255413 4 1 0 -1.290479 -2.119617 0.206633 5 1 0 -0.827737 -1.280140 -1.318549 6 1 0 -1.809892 0.003581 1.275821 7 1 0 -1.292886 2.130209 0.204037 8 1 0 -0.820714 1.286801 -1.316105 9 6 0 0.971925 -1.209553 0.257522 10 6 0 1.413096 -0.007109 -0.275104 11 6 0 0.983631 1.203617 0.254778 12 1 0 1.281371 -2.131030 -0.200257 13 1 0 0.807339 -1.284798 1.314991 14 1 0 1.819153 -0.010834 -1.271190 15 1 0 1.311951 2.119639 -0.204081 16 1 0 0.828908 1.281254 1.315087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904176 4.0316909 2.4692382 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 231.7588353729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000066 0.000063 0.012795 Ang= 1.47 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) = -231.619245182 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000095381 0.000204065 0.000977487 2 6 0.000484945 -0.000091207 -0.001169941 3 6 0.000309933 -0.000259044 0.001033293 4 1 -0.001299802 -0.000017052 -0.001480048 5 1 0.000290419 -0.000217399 -0.000116106 6 1 0.000194927 0.000268389 0.000503985 7 1 -0.000066041 -0.000034528 -0.000226294 8 1 -0.000104536 0.000059364 0.000006196 9 6 0.000099218 -0.000223781 -0.000499469 10 6 0.000696999 -0.000291154 0.001152255 11 6 -0.000356540 0.000494475 -0.001282147 12 1 -0.000352232 -0.000449363 0.001310891 13 1 0.000363128 0.000960759 0.000207293 14 1 -0.000165878 -0.000322467 -0.000660623 15 1 0.000090149 -0.000025956 0.000199127 16 1 -0.000089307 -0.000055100 0.000044102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480048 RMS 0.000582825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790162 RMS 0.000223847 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03474 0.00588 0.00817 0.01168 0.01391 Eigenvalues --- 0.01443 0.01682 0.02098 0.02221 0.02692 Eigenvalues --- 0.03113 0.03877 0.04165 0.04635 0.05056 Eigenvalues --- 0.06075 0.06137 0.06332 0.06681 0.06728 Eigenvalues --- 0.06824 0.07254 0.09152 0.09737 0.13554 Eigenvalues --- 0.13762 0.13883 0.15421 0.32665 0.33038 Eigenvalues --- 0.35357 0.37185 0.38826 0.38975 0.39624 Eigenvalues --- 0.39713 0.39750 0.40120 0.40359 0.44490 Eigenvalues --- 0.49542 0.54003 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D44 1 0.51380 -0.40474 -0.20553 0.18167 0.15712 D41 D20 D7 D2 D36 1 0.15274 0.14982 -0.14946 0.14798 0.14416 RFO step: Lambda0=3.836859080D-06 Lambda=-1.54662754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691981 RMS(Int)= 0.00006339 Iteration 2 RMS(Cart)= 0.00004895 RMS(Int)= 0.00003290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62097 0.00066 0.00000 0.00457 0.00458 2.62555 R2 2.03040 0.00052 0.00000 0.00275 0.00278 2.03318 R3 2.02906 0.00019 0.00000 0.00097 0.00097 2.03003 R4 3.82192 -0.00011 0.00000 -0.00427 -0.00423 3.81769 R5 2.62663 -0.00008 0.00000 -0.00108 -0.00108 2.62555 R6 2.03275 0.00011 0.00000 0.00035 0.00035 2.03310 R7 2.03314 0.00005 0.00000 0.00025 0.00025 2.03338 R8 2.03026 -0.00007 0.00000 -0.00001 -0.00001 2.03025 R9 3.82284 -0.00069 0.00000 -0.00402 -0.00401 3.81883 R10 4.60926 0.00028 0.00000 0.03292 0.03285 4.64211 R11 4.92059 0.00072 0.00000 0.05216 0.05218 4.97277 R12 4.75303 0.00053 0.00000 0.05509 0.05511 4.80815 R13 2.62134 0.00055 0.00000 0.00407 0.00407 2.62541 R14 2.03041 0.00079 0.00000 0.00239 0.00235 2.03276 R15 2.02738 0.00072 0.00000 0.00223 0.00220 2.02958 R16 2.62602 0.00029 0.00000 -0.00074 -0.00074 2.62528 R17 2.03274 0.00012 0.00000 0.00033 0.00033 2.03306 R18 2.03305 0.00009 0.00000 0.00027 0.00027 2.03333 R19 2.03022 -0.00006 0.00000 0.00002 0.00002 2.03024 A1 2.07954 0.00018 0.00000 -0.00216 -0.00229 2.07725 A2 2.08230 -0.00020 0.00000 -0.00727 -0.00730 2.07500 A3 1.77624 0.00003 0.00000 0.00174 0.00171 1.77796 A4 1.98931 -0.00004 0.00000 -0.00284 -0.00297 1.98634 A5 1.68258 0.00002 0.00000 0.00022 0.00022 1.68280 A6 2.10541 -0.00002 0.00000 -0.00197 -0.00196 2.10345 A7 2.06299 0.00001 0.00000 -0.00057 -0.00059 2.06240 A8 2.06281 -0.00004 0.00000 0.00002 -0.00001 2.06280 A9 2.07712 -0.00015 0.00000 0.00123 0.00123 2.07835 A10 2.07578 0.00004 0.00000 -0.00136 -0.00135 2.07443 A11 1.77789 0.00000 0.00000 -0.00059 -0.00060 1.77729 A12 1.98637 0.00002 0.00000 -0.00037 -0.00037 1.98600 A13 1.75417 0.00010 0.00000 0.00043 0.00043 1.75461 A14 1.68228 0.00006 0.00000 0.00103 0.00103 1.68332 A15 1.21723 0.00001 0.00000 -0.01625 -0.01626 1.20097 A16 1.23342 -0.00011 0.00000 -0.01879 -0.01879 1.21464 A17 0.71744 0.00018 0.00000 -0.00756 -0.00752 0.70992 A18 1.77816 -0.00014 0.00000 0.00025 0.00027 1.77843 A19 1.74477 0.00022 0.00000 0.01046 0.01046 1.75523 A20 1.67473 0.00002 0.00000 0.00866 0.00865 1.68338 A21 2.22738 -0.00005 0.00000 -0.00416 -0.00420 2.22318 A22 2.08086 -0.00001 0.00000 -0.00388 -0.00392 2.07694 A23 2.08066 -0.00003 0.00000 -0.00581 -0.00583 2.07483 A24 1.98667 -0.00001 0.00000 -0.00054 -0.00067 1.98600 A25 2.10661 -0.00012 0.00000 -0.00313 -0.00315 2.10346 A26 2.06305 0.00006 0.00000 -0.00047 -0.00051 2.06254 A27 2.06324 0.00000 0.00000 -0.00067 -0.00070 2.06253 A28 1.77841 0.00015 0.00000 -0.00106 -0.00107 1.77734 A29 1.75644 -0.00004 0.00000 -0.00190 -0.00189 1.75455 A30 1.68029 0.00007 0.00000 0.00287 0.00287 1.68316 A31 2.07702 -0.00018 0.00000 0.00122 0.00121 2.07823 A32 2.07579 0.00004 0.00000 -0.00133 -0.00132 2.07446 A33 1.98598 0.00005 0.00000 0.00019 0.00019 1.98618 D1 3.07839 0.00014 0.00000 0.02314 0.02312 3.10151 D2 0.28362 0.00029 0.00000 0.03127 0.03125 0.31487 D3 -0.62424 0.00002 0.00000 -0.00157 -0.00155 -0.62579 D4 2.86418 0.00017 0.00000 0.00657 0.00658 2.87076 D5 1.19681 -0.00001 0.00000 -0.00281 -0.00283 1.19398 D6 -1.59796 0.00014 0.00000 0.00532 0.00531 -1.59266 D7 -2.28763 -0.00017 0.00000 -0.01237 -0.01244 -2.30007 D8 -1.52307 0.00003 0.00000 -0.01535 -0.01528 -1.53835 D9 1.38658 -0.00001 0.00000 0.01247 0.01239 1.39897 D10 2.15114 0.00020 0.00000 0.00948 0.00954 2.16069 D11 -0.96082 0.00009 0.00000 0.00321 0.00322 -0.95760 D12 -3.10627 0.00006 0.00000 0.00349 0.00352 -3.10276 D13 1.16081 0.00003 0.00000 -0.00015 -0.00015 1.16066 D14 1.16450 -0.00010 0.00000 -0.00393 -0.00397 1.16054 D15 -0.98096 -0.00013 0.00000 -0.00365 -0.00367 -0.98463 D16 -2.99706 -0.00016 0.00000 -0.00729 -0.00733 -3.00439 D17 -3.10048 -0.00008 0.00000 -0.00210 -0.00210 -3.10258 D18 0.62557 0.00007 0.00000 -0.00107 -0.00107 0.62450 D19 -1.19383 -0.00002 0.00000 -0.00145 -0.00145 -1.19528 D20 -0.30567 -0.00022 0.00000 -0.01034 -0.01035 -0.31602 D21 -2.86281 -0.00007 0.00000 -0.00932 -0.00932 -2.87213 D22 1.60098 -0.00017 0.00000 -0.00969 -0.00970 1.59128 D23 0.95179 0.00022 0.00000 0.00871 0.00872 0.96051 D24 3.09748 0.00006 0.00000 0.00894 0.00894 3.10642 D25 -1.16651 0.00012 0.00000 0.00948 0.00949 -1.15701 D26 3.09655 0.00010 0.00000 0.01000 0.01000 3.10655 D27 -1.04094 -0.00006 0.00000 0.01022 0.01022 -1.03072 D28 0.97826 0.00000 0.00000 0.01077 0.01077 0.98903 D29 -1.16699 0.00016 0.00000 0.00997 0.00997 -1.15702 D30 0.97870 0.00000 0.00000 0.01020 0.01020 0.98890 D31 2.99790 0.00006 0.00000 0.01075 0.01075 3.00865 D32 1.19343 -0.00009 0.00000 0.00036 0.00035 1.19378 D33 -1.60691 0.00010 0.00000 0.01448 0.01448 -1.59243 D34 1.17072 -0.00002 0.00000 0.00202 0.00203 1.17275 D35 -1.62962 0.00017 0.00000 0.01614 0.01615 -1.61347 D36 3.09037 0.00009 0.00000 0.01166 0.01163 3.10201 D37 0.29003 0.00027 0.00000 0.02578 0.02576 0.31579 D38 -0.61881 -0.00001 0.00000 -0.00812 -0.00810 -0.62692 D39 2.86403 0.00018 0.00000 0.00600 0.00602 2.87006 D40 -1.18971 -0.00011 0.00000 -0.00515 -0.00514 -1.19485 D41 -3.09942 -0.00009 0.00000 -0.00264 -0.00263 -3.10206 D42 0.62763 0.00008 0.00000 -0.00285 -0.00285 0.62477 D43 1.61059 -0.00029 0.00000 -0.01923 -0.01923 1.59136 D44 -0.29912 -0.00027 0.00000 -0.01673 -0.01672 -0.31585 D45 -2.85526 -0.00009 0.00000 -0.01694 -0.01694 -2.87220 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.033151 0.001800 NO RMS Displacement 0.006925 0.001200 NO Predicted change in Energy=-7.645247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565732 0.637724 0.080599 2 6 0 0.478865 1.210316 -0.634477 3 6 0 1.740337 0.628048 -0.628825 4 1 0 -1.522918 1.128945 0.089718 5 1 0 -0.627196 -0.433013 0.141788 6 1 0 0.399420 2.248291 -0.906127 7 1 0 2.541459 1.110565 -1.160991 8 1 0 1.816759 -0.443412 -0.609017 9 6 0 0.022862 0.939554 1.989473 10 6 0 1.285021 0.358957 1.995203 11 6 0 2.328813 0.932831 1.280255 12 1 0 -0.776596 0.454772 2.521419 13 1 0 -0.055342 2.010565 1.971935 14 1 0 1.365481 -0.678989 2.266587 15 1 0 3.287229 0.443847 1.271004 16 1 0 2.387894 2.003789 1.218579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389382 0.000000 3 C 2.412744 1.389381 0.000000 4 H 1.075911 2.130309 3.378762 0.000000 5 H 1.074243 2.127554 2.706456 1.801317 0.000000 6 H 2.121102 1.075870 2.121354 2.437217 3.056379 7 H 3.379314 2.131070 1.076021 4.252502 3.757691 8 H 2.705677 2.127304 1.074365 3.756857 2.556703 9 C 2.020234 2.677007 3.146782 2.456496 2.391747 10 C 2.677444 2.879222 2.676797 3.479695 2.778298 11 C 3.147167 2.676847 2.020837 4.036294 3.449584 12 H 2.456732 3.479470 4.035965 2.631477 2.544234 13 H 2.392142 2.778338 3.449604 2.544361 3.106047 14 H 3.200291 3.573757 3.198793 4.043543 2.923361 15 H 4.037322 3.479259 2.456859 5.000231 4.167342 16 H 3.447469 2.776294 2.392675 4.163428 4.023462 6 7 8 9 10 6 H 0.000000 7 H 2.438792 0.000000 8 H 3.056532 1.801308 0.000000 9 C 3.199858 4.037078 3.447146 0.000000 10 C 3.573736 3.479240 2.776419 1.389306 0.000000 11 C 3.198946 2.456927 2.392822 2.412560 1.389238 12 H 4.043240 4.999970 4.163155 1.075692 2.129871 13 H 2.923450 4.167565 4.023441 1.074006 2.127187 14 H 4.423614 4.041500 2.920317 2.121108 1.075851 15 H 4.041702 2.629693 2.546368 3.379056 2.130847 16 H 2.920306 2.546328 3.107265 2.705596 2.127192 11 12 13 14 15 11 C 0.000000 12 H 3.378253 0.000000 13 H 2.706312 1.800731 0.000000 14 H 2.121043 2.436976 3.056020 0.000000 15 H 1.075990 4.251863 3.757485 2.438250 0.000000 16 H 1.074358 3.756440 2.556754 3.056296 1.801381 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 -0.978999 -1.205144 -0.255940 2 6 0 -1.412558 0.002201 0.277657 3 6 0 -0.975358 1.207597 -0.257374 4 1 0 -1.303236 -2.123901 0.200504 5 1 0 -0.825449 -1.278449 -1.316622 6 1 0 -1.803940 0.003166 1.279812 7 1 0 -1.297030 2.128594 0.196621 8 1 0 -0.820590 1.278249 -1.318182 9 6 0 0.975335 -1.207699 0.255836 10 6 0 1.412633 -0.001674 -0.277501 11 6 0 0.978825 1.204858 0.257356 12 1 0 1.297526 -2.127034 -0.200375 13 1 0 0.822247 -1.280722 1.316364 14 1 0 1.804058 -0.001591 -1.279619 15 1 0 1.303059 2.124824 -0.196835 16 1 0 0.824088 1.276031 1.318127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897971 4.0336100 2.4712291 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 231.7492074825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000053 -0.000342 -0.001346 Ang= -0.16 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) = -231.619321655 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000156364 -0.000089926 0.000135950 2 6 0.000147152 0.000057560 -0.000012748 3 6 -0.000165235 -0.000131614 0.000018328 4 1 -0.000042577 0.000035845 -0.000062483 5 1 0.000024567 -0.000010428 -0.000036502 6 1 0.000024884 -0.000007567 -0.000019243 7 1 -0.000119417 0.000083343 -0.000023945 8 1 -0.000005967 0.000077657 0.000028547 9 6 0.000120740 0.000047140 -0.000075834 10 6 0.000112309 -0.000168420 -0.000103481 11 6 -0.000067985 0.000195697 0.000003181 12 1 -0.000156177 -0.000133221 0.000116118 13 1 0.000019792 0.000198202 -0.000058353 14 1 0.000006241 -0.000011853 0.000021051 15 1 -0.000051350 -0.000068000 0.000088207 16 1 -0.000003344 -0.000074415 -0.000018793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198202 RMS 0.000090979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255830 RMS 0.000051873 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03477 0.00585 0.00854 0.01163 0.01391 Eigenvalues --- 0.01449 0.01672 0.02093 0.02221 0.02688 Eigenvalues --- 0.03105 0.03875 0.04165 0.04623 0.05044 Eigenvalues --- 0.06074 0.06137 0.06321 0.06668 0.06722 Eigenvalues --- 0.06818 0.07174 0.09148 0.09699 0.13474 Eigenvalues --- 0.13708 0.13876 0.15415 0.32635 0.33004 Eigenvalues --- 0.35206 0.37159 0.38817 0.38975 0.39623 Eigenvalues --- 0.39713 0.39749 0.40120 0.40360 0.44477 Eigenvalues --- 0.49538 0.54006 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D44 1 0.51340 -0.40490 -0.20328 0.18333 0.15541 D41 D7 D2 D20 D36 1 0.15223 -0.15032 0.15027 0.14868 0.14431 RFO step: Lambda0=8.971267506D-08 Lambda=-2.02529506D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106552 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 -0.00005 0.00000 -0.00013 -0.00014 2.62542 R2 2.03318 0.00005 0.00000 0.00019 0.00019 2.03337 R3 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R4 3.81769 -0.00006 0.00000 -0.00071 -0.00071 3.81698 R5 2.62555 -0.00026 0.00000 -0.00024 -0.00024 2.62530 R6 2.03310 0.00000 0.00000 -0.00003 -0.00003 2.03307 R7 2.03338 -0.00004 0.00000 -0.00003 -0.00003 2.03335 R8 2.03025 -0.00008 0.00000 -0.00026 -0.00026 2.03000 R9 3.81883 0.00001 0.00000 -0.00121 -0.00121 3.81762 R10 4.64211 -0.00002 0.00000 0.00078 0.00078 4.64289 R11 4.97277 0.00004 0.00000 -0.00005 -0.00005 4.97272 R12 4.80815 0.00000 0.00000 0.00205 0.00205 4.81020 R13 2.62541 0.00003 0.00000 0.00010 0.00010 2.62550 R14 2.03276 0.00020 0.00000 0.00066 0.00066 2.03343 R15 2.02958 0.00017 0.00000 0.00041 0.00041 2.02999 R16 2.62528 -0.00011 0.00000 0.00006 0.00006 2.62534 R17 2.03306 0.00002 0.00000 0.00001 0.00001 2.03307 R18 2.03333 -0.00002 0.00000 0.00002 0.00002 2.03334 R19 2.03024 -0.00007 0.00000 -0.00024 -0.00024 2.03000 A1 2.07725 -0.00005 0.00000 -0.00067 -0.00067 2.07659 A2 2.07500 0.00001 0.00000 -0.00029 -0.00029 2.07471 A3 1.77796 0.00003 0.00000 0.00008 0.00008 1.77804 A4 1.98634 0.00002 0.00000 0.00018 0.00018 1.98652 A5 1.68280 0.00001 0.00000 0.00055 0.00055 1.68335 A6 2.10345 -0.00005 0.00000 -0.00047 -0.00047 2.10298 A7 2.06240 0.00005 0.00000 0.00043 0.00043 2.06283 A8 2.06280 0.00000 0.00000 0.00009 0.00009 2.06289 A9 2.07835 -0.00010 0.00000 -0.00164 -0.00165 2.07670 A10 2.07443 0.00003 0.00000 0.00034 0.00034 2.07477 A11 1.77729 0.00003 0.00000 0.00054 0.00054 1.77784 A12 1.98600 0.00005 0.00000 0.00054 0.00054 1.98654 A13 1.75461 0.00004 0.00000 0.00126 0.00126 1.75587 A14 1.68332 -0.00004 0.00000 -0.00037 -0.00037 1.68295 A15 1.20097 0.00001 0.00000 -0.00017 -0.00017 1.20080 A16 1.21464 0.00001 0.00000 -0.00117 -0.00117 1.21346 A17 0.70992 0.00007 0.00000 0.00015 0.00015 0.71007 A18 1.77843 -0.00002 0.00000 -0.00070 -0.00070 1.77773 A19 1.75523 0.00000 0.00000 -0.00008 -0.00008 1.75515 A20 1.68338 -0.00001 0.00000 -0.00006 -0.00006 1.68332 A21 2.22318 -0.00001 0.00000 -0.00078 -0.00078 2.22240 A22 2.07694 -0.00001 0.00000 0.00029 0.00029 2.07723 A23 2.07483 0.00002 0.00000 -0.00014 -0.00014 2.07468 A24 1.98600 0.00002 0.00000 0.00034 0.00034 1.98634 A25 2.10346 -0.00007 0.00000 -0.00038 -0.00038 2.10307 A26 2.06254 0.00004 0.00000 0.00032 0.00032 2.06286 A27 2.06253 0.00004 0.00000 0.00031 0.00031 2.06285 A28 1.77734 0.00000 0.00000 0.00028 0.00028 1.77762 A29 1.75455 0.00006 0.00000 0.00118 0.00118 1.75573 A30 1.68316 -0.00002 0.00000 -0.00006 -0.00006 1.68310 A31 2.07823 -0.00008 0.00000 -0.00140 -0.00140 2.07683 A32 2.07446 0.00004 0.00000 0.00032 0.00032 2.07478 A33 1.98618 0.00003 0.00000 0.00034 0.00034 1.98652 D1 3.10151 0.00003 0.00000 0.00116 0.00116 3.10267 D2 0.31487 0.00002 0.00000 0.00099 0.00099 0.31586 D3 -0.62579 -0.00001 0.00000 -0.00019 -0.00019 -0.62598 D4 2.87076 -0.00002 0.00000 -0.00037 -0.00037 2.87039 D5 1.19398 0.00002 0.00000 0.00042 0.00042 1.19440 D6 -1.59266 0.00001 0.00000 0.00024 0.00024 -1.59242 D7 -2.30007 -0.00006 0.00000 -0.00019 -0.00019 -2.30026 D8 -1.53835 0.00001 0.00000 0.00019 0.00019 -1.53816 D9 1.39897 -0.00002 0.00000 0.00123 0.00123 1.40020 D10 2.16069 0.00005 0.00000 0.00161 0.00161 2.16230 D11 -0.95760 -0.00005 0.00000 -0.00177 -0.00177 -0.95937 D12 -3.10276 -0.00002 0.00000 -0.00180 -0.00180 -3.10456 D13 1.16066 -0.00004 0.00000 -0.00213 -0.00213 1.15854 D14 1.16054 -0.00003 0.00000 -0.00188 -0.00188 1.15865 D15 -0.98463 -0.00001 0.00000 -0.00191 -0.00191 -0.98654 D16 -3.00439 -0.00002 0.00000 -0.00224 -0.00224 -3.00663 D17 -3.10258 -0.00003 0.00000 -0.00033 -0.00033 -3.10290 D18 0.62450 -0.00001 0.00000 0.00090 0.00090 0.62539 D19 -1.19528 0.00000 0.00000 0.00088 0.00088 -1.19440 D20 -0.31602 -0.00001 0.00000 -0.00009 -0.00009 -0.31610 D21 -2.87213 0.00001 0.00000 0.00114 0.00114 -2.87099 D22 1.59128 0.00002 0.00000 0.00112 0.00112 1.59240 D23 0.96051 0.00007 0.00000 -0.00091 -0.00091 0.95959 D24 3.10642 0.00000 0.00000 -0.00190 -0.00190 3.10453 D25 -1.15701 0.00004 0.00000 -0.00130 -0.00130 -1.15832 D26 3.10655 -0.00001 0.00000 -0.00203 -0.00203 3.10452 D27 -1.03072 -0.00008 0.00000 -0.00302 -0.00302 -1.03373 D28 0.98903 -0.00005 0.00000 -0.00242 -0.00242 0.98661 D29 -1.15702 0.00004 0.00000 -0.00130 -0.00130 -1.15832 D30 0.98890 -0.00003 0.00000 -0.00228 -0.00228 0.98662 D31 3.00865 0.00000 0.00000 -0.00169 -0.00169 3.00696 D32 1.19378 0.00001 0.00000 0.00094 0.00094 1.19472 D33 -1.59243 0.00000 0.00000 0.00010 0.00010 -1.59233 D34 1.17275 0.00002 0.00000 0.00170 0.00170 1.17445 D35 -1.61347 0.00000 0.00000 0.00086 0.00086 -1.61261 D36 3.10201 -0.00001 0.00000 0.00050 0.00050 3.10250 D37 0.31579 -0.00003 0.00000 -0.00034 -0.00034 0.31545 D38 -0.62692 0.00003 0.00000 0.00149 0.00149 -0.62542 D39 2.87006 0.00002 0.00000 0.00065 0.00065 2.87071 D40 -1.19485 0.00000 0.00000 0.00008 0.00008 -1.19477 D41 -3.10206 -0.00003 0.00000 -0.00095 -0.00095 -3.10301 D42 0.62477 -0.00001 0.00000 0.00030 0.00030 0.62507 D43 1.59136 0.00002 0.00000 0.00092 0.00092 1.59229 D44 -0.31585 -0.00001 0.00000 -0.00011 -0.00011 -0.31596 D45 -2.87220 0.00001 0.00000 0.00114 0.00114 -2.87106 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-9.679539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565240 0.637097 0.081119 2 6 0 0.478618 1.210442 -0.634296 3 6 0 1.740230 0.628788 -0.628570 4 1 0 -1.522953 1.127535 0.089170 5 1 0 -0.625652 -0.433706 0.142113 6 1 0 0.398578 2.248239 -0.906375 7 1 0 2.539921 1.112662 -1.161619 8 1 0 1.817479 -0.442489 -0.609378 9 6 0 0.023039 0.940199 1.989492 10 6 0 1.284766 0.358539 1.995064 11 6 0 2.328719 0.932129 1.280060 12 1 0 -0.777155 0.456253 2.521804 13 1 0 -0.054149 2.011481 1.970806 14 1 0 1.364804 -0.679323 2.266916 15 1 0 3.286580 0.442016 1.272035 16 1 0 2.388773 2.002927 1.218781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 C 2.412244 1.389251 0.000000 4 H 1.076014 2.129920 3.378204 0.000000 5 H 1.074239 2.127309 2.705595 1.801507 0.000000 6 H 2.121290 1.075852 2.121280 2.437082 3.056338 7 H 3.378252 2.129930 1.076002 4.251075 3.756570 8 H 2.705484 2.127287 1.074229 3.756518 2.556111 9 C 2.019860 2.676723 3.146422 2.456911 2.391908 10 C 2.676435 2.879088 2.676554 3.479522 2.776828 11 C 3.146347 2.676768 2.020199 4.036307 3.448004 12 H 2.456533 3.479472 4.036316 2.631452 2.545173 13 H 2.391874 2.777059 3.447955 2.545447 3.106392 14 H 3.199335 3.574013 3.199366 4.043075 2.921819 15 H 4.036442 3.479832 2.457312 5.000071 4.165234 16 H 3.447602 2.776800 2.391981 4.164604 4.022828 6 7 8 9 10 6 H 0.000000 7 H 2.437218 0.000000 8 H 3.056387 1.801495 0.000000 9 C 3.199695 4.036575 3.447603 0.000000 10 C 3.574164 3.479765 2.776427 1.389357 0.000000 11 C 3.199701 2.457436 2.391844 2.412367 1.389271 12 H 4.043015 5.000146 4.164632 1.076043 2.130380 13 H 2.922188 4.165232 4.022724 1.074223 2.127322 14 H 4.424250 4.043138 2.921314 2.121355 1.075857 15 H 4.043324 2.632477 2.545648 3.378406 2.130023 16 H 2.921873 2.545922 3.106220 2.705565 2.127312 11 12 13 14 15 11 C 0.000000 12 H 3.378585 0.000000 13 H 2.705585 1.801408 0.000000 14 H 2.121272 2.437722 3.056393 0.000000 15 H 1.075999 4.251596 3.756591 2.437297 0.000000 16 H 1.074230 3.756749 2.556067 3.056397 1.801482 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 -0.976673 -1.206122 -0.256707 2 6 0 -1.412605 0.000024 0.277481 3 6 0 -0.976866 1.206122 -0.256822 4 1 0 -1.300859 -2.125505 0.198755 5 1 0 -0.822646 -1.278154 -1.317403 6 1 0 -1.804785 0.000015 1.279305 7 1 0 -1.301289 2.125569 0.198312 8 1 0 -0.822308 1.277958 -1.317444 9 6 0 0.976841 -1.206194 0.256728 10 6 0 1.412469 0.000058 -0.277591 11 6 0 0.976928 1.206173 0.256885 12 1 0 1.300425 -2.125905 -0.198567 13 1 0 0.822781 -1.278120 1.317410 14 1 0 1.804439 0.000132 -1.279503 15 1 0 1.301148 2.125691 -0.198246 16 1 0 0.822528 1.277947 1.317535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909567 4.0342932 2.4718881 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 231.7670578397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000087 -0.000696 Ang= 0.08 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) = -231.619322363 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070018 0.000022220 -0.000029738 2 6 0.000049821 -0.000015708 0.000063769 3 6 -0.000011563 0.000001437 -0.000118632 4 1 -0.000010541 -0.000028756 0.000029678 5 1 -0.000001189 -0.000001716 0.000005557 6 1 0.000004511 -0.000004481 -0.000002766 7 1 0.000036477 -0.000013079 0.000039237 8 1 -0.000001142 -0.000005262 -0.000011550 9 6 -0.000034197 -0.000021042 -0.000033319 10 6 -0.000021387 0.000025427 0.000000213 11 6 0.000002013 0.000001896 0.000087913 12 1 0.000049033 0.000003063 0.000003400 13 1 0.000008380 0.000019488 0.000002313 14 1 -0.000001500 0.000006092 -0.000003954 15 1 0.000000377 0.000003928 -0.000039820 16 1 0.000000925 0.000006492 0.000007700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118632 RMS 0.000031817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047959 RMS 0.000015462 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03379 0.00097 0.00857 0.01189 0.01395 Eigenvalues --- 0.01466 0.01774 0.02079 0.02303 0.02688 Eigenvalues --- 0.03115 0.03869 0.04160 0.04978 0.05130 Eigenvalues --- 0.06126 0.06192 0.06299 0.06681 0.06724 Eigenvalues --- 0.06810 0.07268 0.09154 0.09698 0.13476 Eigenvalues --- 0.13709 0.14071 0.15442 0.32629 0.33021 Eigenvalues --- 0.35190 0.37194 0.38817 0.38979 0.39624 Eigenvalues --- 0.39713 0.39749 0.40120 0.40360 0.44547 Eigenvalues --- 0.49552 0.54026 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D2 1 0.50590 -0.41588 -0.19632 0.19358 0.16116 D7 D44 D36 D41 D20 1 -0.15642 0.15467 0.14777 0.14699 0.14657 RFO step: Lambda0=4.117003595D-08 Lambda=-7.62912217D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252247 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 0.00005 0.00000 -0.00006 -0.00006 2.62536 R2 2.03337 0.00000 0.00000 0.00004 0.00004 2.03341 R3 2.03002 0.00000 0.00000 0.00008 0.00008 2.03010 R4 3.81698 0.00000 0.00000 0.00253 0.00253 3.81951 R5 2.62530 0.00002 0.00000 0.00021 0.00021 2.62551 R6 2.03307 0.00000 0.00000 0.00001 0.00001 2.03307 R7 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R8 2.03000 0.00000 0.00000 0.00004 0.00004 2.03004 R9 3.81762 0.00004 0.00000 0.00153 0.00154 3.81916 R10 4.64289 -0.00001 0.00000 0.00192 0.00192 4.64481 R11 4.97272 0.00000 0.00000 -0.00118 -0.00118 4.97155 R12 4.81020 0.00001 0.00000 0.00722 0.00722 4.81742 R13 2.62550 -0.00002 0.00000 -0.00045 -0.00045 2.62506 R14 2.03343 -0.00003 0.00000 -0.00028 -0.00028 2.03315 R15 2.02999 0.00001 0.00000 0.00012 0.00012 2.03011 R16 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R17 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03304 R18 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R19 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 A1 2.07659 0.00004 0.00000 0.00196 0.00196 2.07854 A2 2.07471 -0.00001 0.00000 -0.00029 -0.00029 2.07442 A3 1.77804 -0.00002 0.00000 -0.00208 -0.00208 1.77596 A4 1.98652 -0.00002 0.00000 -0.00077 -0.00078 1.98575 A5 1.68335 0.00001 0.00000 0.00072 0.00072 1.68407 A6 2.10298 0.00003 0.00000 0.00066 0.00066 2.10364 A7 2.06283 -0.00001 0.00000 -0.00025 -0.00025 2.06258 A8 2.06289 -0.00001 0.00000 -0.00019 -0.00018 2.06271 A9 2.07670 0.00004 0.00000 0.00050 0.00050 2.07720 A10 2.07477 -0.00001 0.00000 0.00017 0.00017 2.07494 A11 1.77784 -0.00003 0.00000 0.00006 0.00006 1.77789 A12 1.98654 -0.00001 0.00000 -0.00009 -0.00009 1.98644 A13 1.75587 -0.00002 0.00000 -0.00142 -0.00142 1.75444 A14 1.68295 0.00002 0.00000 0.00030 0.00030 1.68325 A15 1.20080 0.00001 0.00000 0.00163 0.00162 1.20242 A16 1.21346 0.00000 0.00000 -0.00138 -0.00138 1.21208 A17 0.71007 0.00000 0.00000 -0.00027 -0.00027 0.70980 A18 1.77773 0.00001 0.00000 -0.00104 -0.00104 1.77669 A19 1.75515 0.00001 0.00000 0.00007 0.00007 1.75522 A20 1.68332 0.00000 0.00000 0.00084 0.00084 1.68416 A21 2.22240 0.00001 0.00000 -0.00111 -0.00111 2.22129 A22 2.07723 -0.00002 0.00000 -0.00018 -0.00018 2.07705 A23 2.07468 -0.00001 0.00000 -0.00027 -0.00027 2.07441 A24 1.98634 0.00001 0.00000 0.00058 0.00058 1.98691 A25 2.10307 0.00001 0.00000 0.00019 0.00019 2.10326 A26 2.06286 -0.00001 0.00000 -0.00022 -0.00022 2.06264 A27 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 A28 1.77762 0.00001 0.00000 0.00046 0.00045 1.77807 A29 1.75573 -0.00003 0.00000 -0.00084 -0.00084 1.75489 A30 1.68310 0.00000 0.00000 -0.00001 -0.00001 1.68309 A31 2.07683 0.00002 0.00000 -0.00007 -0.00007 2.07677 A32 2.07478 -0.00001 0.00000 0.00017 0.00017 2.07495 A33 1.98652 0.00000 0.00000 0.00011 0.00011 1.98662 D1 3.10267 0.00001 0.00000 0.00200 0.00200 3.10467 D2 0.31586 0.00000 0.00000 0.00133 0.00133 0.31718 D3 -0.62598 0.00002 0.00000 0.00338 0.00338 -0.62260 D4 2.87039 0.00002 0.00000 0.00271 0.00271 2.87310 D5 1.19440 0.00001 0.00000 0.00285 0.00285 1.19724 D6 -1.59242 0.00001 0.00000 0.00217 0.00218 -1.59024 D7 -2.30026 0.00002 0.00000 0.00318 0.00319 -2.29707 D8 -1.53816 0.00002 0.00000 0.00290 0.00290 -1.53526 D9 1.40020 0.00001 0.00000 0.00177 0.00177 1.40197 D10 2.16230 0.00001 0.00000 0.00149 0.00149 2.16379 D11 -0.95937 0.00002 0.00000 -0.00378 -0.00378 -0.96315 D12 -3.10456 0.00003 0.00000 -0.00323 -0.00323 -3.10779 D13 1.15854 0.00001 0.00000 -0.00407 -0.00407 1.15447 D14 1.15865 0.00000 0.00000 -0.00439 -0.00439 1.15426 D15 -0.98654 0.00001 0.00000 -0.00385 -0.00385 -0.99039 D16 -3.00663 0.00000 0.00000 -0.00468 -0.00468 -3.01131 D17 -3.10290 0.00003 0.00000 0.00163 0.00163 -3.10127 D18 0.62539 0.00000 0.00000 0.00060 0.00060 0.62600 D19 -1.19440 -0.00001 0.00000 0.00014 0.00014 -1.19426 D20 -0.31610 0.00003 0.00000 0.00229 0.00229 -0.31382 D21 -2.87099 0.00000 0.00000 0.00126 0.00126 -2.86973 D22 1.59240 0.00000 0.00000 0.00080 0.00080 1.59320 D23 0.95959 -0.00001 0.00000 -0.00366 -0.00366 0.95593 D24 3.10453 0.00000 0.00000 -0.00388 -0.00388 3.10065 D25 -1.15832 -0.00001 0.00000 -0.00395 -0.00395 -1.16227 D26 3.10452 0.00001 0.00000 -0.00363 -0.00363 3.10089 D27 -1.03373 0.00002 0.00000 -0.00385 -0.00385 -1.03758 D28 0.98661 0.00001 0.00000 -0.00392 -0.00392 0.98269 D29 -1.15832 0.00000 0.00000 -0.00395 -0.00395 -1.16227 D30 0.98662 0.00001 0.00000 -0.00417 -0.00417 0.98244 D31 3.00696 0.00000 0.00000 -0.00425 -0.00425 3.00271 D32 1.19472 0.00000 0.00000 0.00248 0.00248 1.19720 D33 -1.59233 0.00000 0.00000 0.00255 0.00255 -1.58979 D34 1.17445 0.00001 0.00000 0.00524 0.00524 1.17969 D35 -1.61261 0.00001 0.00000 0.00531 0.00531 -1.60730 D36 3.10250 0.00002 0.00000 0.00180 0.00180 3.10430 D37 0.31545 0.00002 0.00000 0.00187 0.00186 0.31731 D38 -0.62542 0.00000 0.00000 0.00222 0.00222 -0.62320 D39 2.87071 0.00000 0.00000 0.00228 0.00229 2.87299 D40 -1.19477 -0.00001 0.00000 0.00085 0.00085 -1.19392 D41 -3.10301 0.00002 0.00000 0.00160 0.00160 -3.10141 D42 0.62507 0.00000 0.00000 0.00118 0.00118 0.62625 D43 1.59229 0.00000 0.00000 0.00074 0.00074 1.59303 D44 -0.31596 0.00002 0.00000 0.00149 0.00149 -0.31447 D45 -2.87106 0.00000 0.00000 0.00107 0.00107 -2.86999 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009957 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-3.602118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565650 0.635042 0.080567 2 6 0 0.477872 1.210312 -0.633731 3 6 0 1.740322 0.630204 -0.629302 4 1 0 -1.525022 1.122266 0.088970 5 1 0 -0.623247 -0.435917 0.142277 6 1 0 0.396584 2.248344 -0.904558 7 1 0 2.539977 1.116444 -1.160225 8 1 0 1.819120 -0.441026 -0.612614 9 6 0 0.023287 0.942522 1.989452 10 6 0 1.283858 0.358926 1.995241 11 6 0 2.329037 0.930690 1.280570 12 1 0 -0.777166 0.460631 2.522941 13 1 0 -0.051894 2.013976 1.968734 14 1 0 1.361923 -0.679091 2.267003 15 1 0 3.285591 0.438065 1.271644 16 1 0 2.391769 2.001401 1.220152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389279 0.000000 3 C 2.412768 1.389362 0.000000 4 H 1.076036 2.131111 3.379426 0.000000 5 H 1.074281 2.127139 2.705256 1.801104 0.000000 6 H 2.121111 1.075856 2.121268 2.438795 3.056334 7 H 3.378791 2.130325 1.075991 4.252616 3.756637 8 H 2.706575 2.127513 1.074253 3.757578 2.556373 9 C 2.021196 2.675715 3.147003 2.457927 2.393775 10 C 2.676358 2.878535 2.677719 3.479420 2.775302 11 C 3.147479 2.677601 2.021012 4.038612 3.446637 12 H 2.457712 3.478752 4.037714 2.630830 2.548539 13 H 2.393863 2.774771 3.446253 2.549268 3.108757 14 H 3.197341 3.572905 3.200941 4.040195 2.917961 15 H 4.036028 3.479958 2.457309 5.000885 4.161530 16 H 3.451365 2.779515 2.392707 4.170576 4.024010 6 7 8 9 10 6 H 0.000000 7 H 2.437354 0.000000 8 H 3.056395 1.801451 0.000000 9 C 3.196845 4.035399 3.451082 0.000000 10 C 3.572952 3.479746 2.779808 1.389121 0.000000 11 C 3.200839 2.456925 2.392857 2.412289 1.389269 12 H 4.039970 4.999923 4.169579 1.075897 2.129936 13 H 2.917511 4.160979 4.023815 1.074288 2.127000 14 H 4.422732 4.044459 2.925388 2.120993 1.075838 15 H 4.044666 2.632513 2.544360 3.378217 2.129974 16 H 2.925087 2.543877 3.106832 2.706059 2.127429 11 12 13 14 15 11 C 0.000000 12 H 3.378303 0.000000 13 H 2.704794 1.801679 0.000000 14 H 2.121262 2.437247 3.056216 0.000000 15 H 1.075990 4.251146 3.756093 2.437063 0.000000 16 H 1.074247 3.756778 2.555782 3.056390 1.801551 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 -0.979899 -1.203998 -0.258313 2 6 0 -1.412061 0.002479 0.278104 3 6 0 -0.975042 1.208762 -0.255023 4 1 0 -1.305725 -2.124320 0.194125 5 1 0 -0.825090 -1.273920 -1.319079 6 1 0 -1.802896 0.001810 1.280458 7 1 0 -1.295385 2.128275 0.202834 8 1 0 -0.822828 1.282450 -1.315881 9 6 0 0.974106 -1.208005 0.258486 10 6 0 1.412232 -0.003909 -0.278038 11 6 0 0.980574 1.204273 0.254912 12 1 0 1.296191 -2.129054 -0.194817 13 1 0 0.819105 -1.277046 1.319289 14 1 0 1.803006 -0.006594 -1.280393 15 1 0 1.305644 2.122074 -0.203045 16 1 0 0.828528 1.278717 1.315737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897692 4.0331978 2.4714031 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 231.7463696541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 -0.000214 0.001136 Ang= 0.13 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) = -231.619320871 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 0.000114466 -0.000047445 0.000037684 2 6 -0.000049716 0.000046410 -0.000136552 3 6 -0.000088693 0.000029994 0.000140619 4 1 0.000122316 0.000127773 -0.000030639 5 1 0.000033184 0.000010411 0.000052439 6 1 0.000002216 0.000003106 -0.000008752 7 1 -0.000046724 -0.000002513 -0.000053708 8 1 -0.000019052 0.000003548 0.000053181 9 6 0.000005324 -0.000031088 0.000017372 10 6 0.000084295 -0.000039584 -0.000007391 11 6 -0.000020699 -0.000062553 -0.000041702 12 1 -0.000076877 -0.000016361 0.000003018 13 1 -0.000069959 -0.000046237 -0.000033373 14 1 0.000020123 -0.000005371 0.000021788 15 1 0.000020561 0.000034492 0.000013864 16 1 -0.000030766 -0.000004581 -0.000027849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140619 RMS 0.000055534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135645 RMS 0.000039227 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03383 0.00344 0.00827 0.01188 0.01395 Eigenvalues --- 0.01475 0.01737 0.02084 0.02308 0.02710 Eigenvalues --- 0.03162 0.03882 0.04174 0.04974 0.05224 Eigenvalues --- 0.06128 0.06186 0.06315 0.06685 0.06724 Eigenvalues --- 0.06823 0.07371 0.09162 0.09704 0.13481 Eigenvalues --- 0.13714 0.14126 0.15471 0.32632 0.33015 Eigenvalues --- 0.35193 0.37202 0.38818 0.38981 0.39624 Eigenvalues --- 0.39713 0.39750 0.40120 0.40360 0.44590 Eigenvalues --- 0.49560 0.54051 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D2 1 0.50847 -0.41369 -0.19921 0.19222 0.15765 D44 D7 D20 D41 D36 1 0.15709 -0.15386 0.14940 0.14746 0.14741 RFO step: Lambda0=1.722807869D-10 Lambda=-3.23948500D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254169 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 -0.00011 0.00000 -0.00002 -0.00002 2.62533 R2 2.03341 -0.00003 0.00000 -0.00007 -0.00007 2.03334 R3 2.03010 -0.00001 0.00000 -0.00006 -0.00006 2.03004 R4 3.81951 -0.00003 0.00000 -0.00132 -0.00132 3.81819 R5 2.62551 -0.00012 0.00000 -0.00012 -0.00011 2.62540 R6 2.03307 0.00001 0.00000 0.00000 0.00000 2.03307 R7 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 3.81916 -0.00003 0.00000 -0.00134 -0.00134 3.81782 R10 4.64481 0.00000 0.00000 -0.00201 -0.00201 4.64280 R11 4.97155 0.00003 0.00000 0.00130 0.00130 4.97285 R12 4.81742 -0.00007 0.00000 -0.00778 -0.00778 4.80964 R13 2.62506 0.00006 0.00000 0.00024 0.00023 2.62529 R14 2.03315 0.00004 0.00000 0.00017 0.00017 2.03332 R15 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R16 2.62534 -0.00001 0.00000 0.00003 0.00003 2.62537 R17 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.07854 -0.00014 0.00000 -0.00126 -0.00126 2.07729 A2 2.07442 0.00003 0.00000 0.00042 0.00042 2.07484 A3 1.77596 0.00006 0.00000 0.00160 0.00159 1.77755 A4 1.98575 0.00009 0.00000 0.00065 0.00065 1.98640 A5 1.68407 -0.00005 0.00000 -0.00081 -0.00081 1.68326 A6 2.10364 -0.00007 0.00000 -0.00041 -0.00042 2.10322 A7 2.06258 0.00004 0.00000 0.00018 0.00018 2.06276 A8 2.06271 0.00002 0.00000 0.00009 0.00009 2.06280 A9 2.07720 -0.00007 0.00000 -0.00002 -0.00002 2.07718 A10 2.07494 0.00002 0.00000 -0.00029 -0.00029 2.07465 A11 1.77789 0.00008 0.00000 -0.00034 -0.00035 1.77755 A12 1.98644 0.00002 0.00000 -0.00001 -0.00002 1.98643 A13 1.75444 0.00003 0.00000 0.00084 0.00084 1.75528 A14 1.68325 -0.00007 0.00000 0.00011 0.00011 1.68336 A15 1.20242 -0.00003 0.00000 -0.00105 -0.00106 1.20137 A16 1.21208 0.00002 0.00000 0.00195 0.00194 1.21403 A17 0.70980 0.00000 0.00000 0.00035 0.00034 0.71014 A18 1.77669 -0.00002 0.00000 0.00104 0.00104 1.77772 A19 1.75522 -0.00002 0.00000 0.00008 0.00008 1.75530 A20 1.68416 0.00000 0.00000 -0.00112 -0.00112 1.68304 A21 2.22129 -0.00003 0.00000 0.00118 0.00118 2.22246 A22 2.07705 0.00003 0.00000 -0.00010 -0.00010 2.07695 A23 2.07441 0.00002 0.00000 0.00041 0.00041 2.07483 A24 1.98691 -0.00003 0.00000 -0.00036 -0.00036 1.98656 A25 2.10326 -0.00004 0.00000 -0.00008 -0.00008 2.10318 A26 2.06264 0.00004 0.00000 0.00015 0.00015 2.06279 A27 2.06286 0.00000 0.00000 -0.00004 -0.00003 2.06282 A28 1.77807 -0.00003 0.00000 -0.00041 -0.00041 1.77766 A29 1.75489 0.00003 0.00000 0.00054 0.00054 1.75542 A30 1.68309 -0.00002 0.00000 0.00019 0.00019 1.68327 A31 2.07677 -0.00001 0.00000 0.00025 0.00025 2.07701 A32 2.07495 0.00002 0.00000 -0.00028 -0.00027 2.07468 A33 1.98662 -0.00001 0.00000 -0.00014 -0.00014 1.98648 D1 3.10467 -0.00002 0.00000 -0.00246 -0.00246 3.10221 D2 0.31718 -0.00001 0.00000 -0.00203 -0.00203 0.31516 D3 -0.62260 -0.00002 0.00000 -0.00259 -0.00259 -0.62519 D4 2.87310 -0.00001 0.00000 -0.00215 -0.00215 2.87095 D5 1.19724 -0.00003 0.00000 -0.00242 -0.00242 1.19482 D6 -1.59024 -0.00002 0.00000 -0.00199 -0.00199 -1.59223 D7 -2.29707 -0.00007 0.00000 -0.00230 -0.00230 -2.29937 D8 -1.53526 -0.00006 0.00000 -0.00211 -0.00211 -1.53737 D9 1.40197 -0.00004 0.00000 -0.00215 -0.00214 1.39983 D10 2.16379 -0.00004 0.00000 -0.00195 -0.00196 2.16183 D11 -0.96315 -0.00003 0.00000 0.00392 0.00392 -0.95922 D12 -3.10779 -0.00005 0.00000 0.00363 0.00363 -3.10416 D13 1.15447 -0.00002 0.00000 0.00428 0.00428 1.15875 D14 1.15426 0.00000 0.00000 0.00453 0.00453 1.15878 D15 -0.99039 -0.00002 0.00000 0.00424 0.00423 -0.98615 D16 -3.01131 0.00001 0.00000 0.00488 0.00488 -3.00643 D17 -3.10127 -0.00004 0.00000 -0.00160 -0.00160 -3.10288 D18 0.62600 0.00000 0.00000 -0.00100 -0.00100 0.62500 D19 -1.19426 0.00002 0.00000 -0.00082 -0.00082 -1.19507 D20 -0.31382 -0.00004 0.00000 -0.00202 -0.00202 -0.31583 D21 -2.86973 -0.00001 0.00000 -0.00141 -0.00142 -2.87115 D22 1.59320 0.00001 0.00000 -0.00123 -0.00123 1.59197 D23 0.95593 0.00005 0.00000 0.00372 0.00372 0.95966 D24 3.10065 0.00004 0.00000 0.00404 0.00404 3.10469 D25 -1.16227 0.00004 0.00000 0.00406 0.00406 -1.15821 D26 3.10089 0.00001 0.00000 0.00389 0.00389 3.10478 D27 -1.03758 0.00000 0.00000 0.00421 0.00421 -1.03337 D28 0.98269 0.00000 0.00000 0.00423 0.00423 0.98692 D29 -1.16227 0.00003 0.00000 0.00409 0.00409 -1.15818 D30 0.98244 0.00002 0.00000 0.00441 0.00441 0.98685 D31 3.00271 0.00002 0.00000 0.00443 0.00443 3.00714 D32 1.19720 -0.00002 0.00000 -0.00254 -0.00254 1.19465 D33 -1.58979 0.00000 0.00000 -0.00265 -0.00265 -1.59244 D34 1.17969 -0.00006 0.00000 -0.00521 -0.00521 1.17447 D35 -1.60730 -0.00005 0.00000 -0.00532 -0.00532 -1.61262 D36 3.10430 -0.00004 0.00000 -0.00180 -0.00180 3.10250 D37 0.31731 -0.00002 0.00000 -0.00191 -0.00191 0.31540 D38 -0.62320 -0.00001 0.00000 -0.00200 -0.00200 -0.62520 D39 2.87299 0.00001 0.00000 -0.00211 -0.00211 2.87089 D40 -1.19392 0.00002 0.00000 -0.00096 -0.00095 -1.19487 D41 -3.10141 0.00000 0.00000 -0.00144 -0.00144 -3.10285 D42 0.62625 -0.00002 0.00000 -0.00109 -0.00109 0.62517 D43 1.59303 0.00001 0.00000 -0.00081 -0.00081 1.59222 D44 -0.31447 -0.00001 0.00000 -0.00129 -0.00129 -0.31576 D45 -2.86999 -0.00002 0.00000 -0.00094 -0.00094 -2.87093 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009755 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-1.619660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565469 0.637042 0.080641 2 6 0 0.478691 1.210436 -0.634211 3 6 0 1.740290 0.628631 -0.628702 4 1 0 -1.523181 1.127428 0.089524 5 1 0 -0.625912 -0.433763 0.141759 6 1 0 0.398859 2.248346 -0.905927 7 1 0 2.540403 1.112368 -1.161218 8 1 0 1.817304 -0.442683 -0.609753 9 6 0 0.023065 0.940252 1.989594 10 6 0 1.284728 0.358721 1.995092 11 6 0 2.328688 0.932249 1.280020 12 1 0 -0.776824 0.456079 2.522040 13 1 0 -0.054352 2.011549 1.970661 14 1 0 1.364788 -0.679110 2.267029 15 1 0 3.286563 0.442183 1.271770 16 1 0 2.388718 2.003062 1.218802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 C 2.412419 1.389302 0.000000 4 H 1.075997 2.130299 3.378593 0.000000 5 H 1.074249 2.127361 2.705772 1.801427 0.000000 6 H 2.121213 1.075853 2.121265 2.437543 3.056388 7 H 3.378548 2.130261 1.075991 4.251740 3.756836 8 H 2.705561 2.127272 1.074246 3.756738 2.556199 9 C 2.020498 2.676742 3.146656 2.456863 2.392401 10 C 2.676904 2.878949 2.676693 3.479433 2.777304 11 C 3.146713 2.676595 2.020301 4.036368 3.448374 12 H 2.457203 3.479553 4.036436 2.631519 2.545649 13 H 2.392214 2.776919 3.448173 2.545153 3.106624 14 H 3.199756 3.573898 3.199445 4.042954 2.922303 15 H 4.036695 3.479529 2.457136 5.000090 4.165532 16 H 3.447991 2.776710 2.392236 4.164727 4.023199 6 7 8 9 10 6 H 0.000000 7 H 2.437586 0.000000 8 H 3.056361 1.801435 0.000000 9 C 3.199433 4.036611 3.447958 0.000000 10 C 3.573703 3.479511 2.776888 1.389245 0.000000 11 C 3.199174 2.457012 2.392320 2.412354 1.389285 12 H 4.042945 5.000110 4.164781 1.075986 2.130059 13 H 2.921683 4.165327 4.023045 1.074257 2.127339 14 H 4.423874 4.042813 2.921737 2.121208 1.075850 15 H 4.042700 2.631603 2.545945 3.378425 2.130141 16 H 2.921331 2.545749 3.106734 2.705549 2.127270 11 12 13 14 15 11 C 0.000000 12 H 3.378395 0.000000 13 H 2.705689 1.801519 0.000000 14 H 2.121265 2.437250 3.056377 0.000000 15 H 1.075991 4.251409 3.756737 2.437427 0.000000 16 H 1.074241 3.756626 2.556160 3.056347 1.801465 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 -0.977355 -1.206058 -0.256665 2 6 0 -1.412409 0.000280 0.277695 3 6 0 -0.976768 1.206361 -0.256857 4 1 0 -1.300809 -2.125633 0.198886 5 1 0 -0.823395 -1.278187 -1.317375 6 1 0 -1.804038 0.000429 1.279736 7 1 0 -1.300341 2.126107 0.198251 8 1 0 -0.822660 1.278012 -1.317574 9 6 0 0.976853 -1.206341 0.256642 10 6 0 1.412473 -0.000196 -0.277637 11 6 0 0.977137 1.206014 0.256828 12 1 0 1.300471 -2.125851 -0.198899 13 1 0 0.822645 -1.278382 1.317329 14 1 0 1.804371 -0.000192 -1.279569 15 1 0 1.301207 2.125558 -0.198337 16 1 0 0.822961 1.277778 1.317522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905583 4.0339169 2.4716883 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 231.7602053782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 0.000153 -0.001052 Ang= -0.12 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) = -231.619322451 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.000016442 -0.000008464 -0.000007520 2 6 -0.000043092 0.000015505 -0.000007638 3 6 -0.000003223 -0.000018244 0.000033597 4 1 0.000011580 0.000009302 -0.000033410 5 1 0.000018211 0.000004671 0.000008128 6 1 0.000003159 0.000000189 -0.000000811 7 1 -0.000009857 0.000013014 -0.000002333 8 1 0.000002761 -0.000001467 0.000005493 9 6 0.000024735 0.000000815 0.000037520 10 6 -0.000024733 -0.000009756 0.000000836 11 6 0.000007398 0.000002680 -0.000017044 12 1 -0.000013211 0.000007235 -0.000000038 13 1 0.000002725 -0.000015016 -0.000003043 14 1 0.000002220 -0.000001109 -0.000001690 15 1 0.000002611 -0.000001648 -0.000006961 16 1 0.000002274 0.000002294 -0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043092 RMS 0.000014258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039488 RMS 0.000008404 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04164 0.00484 0.00885 0.01169 0.01323 Eigenvalues --- 0.01482 0.01489 0.02073 0.02329 0.02716 Eigenvalues --- 0.03246 0.03904 0.04204 0.04926 0.05483 Eigenvalues --- 0.06110 0.06189 0.06348 0.06692 0.06726 Eigenvalues --- 0.06861 0.07749 0.09400 0.09753 0.13488 Eigenvalues --- 0.13710 0.14353 0.15621 0.32717 0.33026 Eigenvalues --- 0.35257 0.37227 0.38820 0.38985 0.39625 Eigenvalues --- 0.39713 0.39751 0.40120 0.40363 0.44678 Eigenvalues --- 0.49570 0.54095 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D2 1 0.47903 -0.43990 -0.19720 0.19557 0.17486 D7 D36 D37 D10 D8 1 -0.16981 0.14556 0.13744 0.13731 -0.13362 RFO step: Lambda0=1.472326347D-08 Lambda=-8.27811790D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025418 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 -0.00004 0.00000 -0.00002 -0.00002 2.62532 R2 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R3 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R4 3.81819 0.00001 0.00000 -0.00004 -0.00004 3.81815 R5 2.62540 -0.00001 0.00000 -0.00008 -0.00008 2.62532 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81782 -0.00002 0.00000 0.00050 0.00050 3.81832 R10 4.64280 0.00001 0.00000 0.00051 0.00051 4.64331 R11 4.97285 0.00001 0.00000 0.00020 0.00020 4.97305 R12 4.80964 0.00000 0.00000 0.00092 0.00092 4.81056 R13 2.62529 -0.00001 0.00000 0.00005 0.00005 2.62535 R14 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R15 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R16 2.62537 0.00002 0.00000 -0.00002 -0.00002 2.62535 R17 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 A1 2.07729 -0.00002 0.00000 -0.00030 -0.00030 2.07699 A2 2.07484 0.00000 0.00000 -0.00007 -0.00007 2.07477 A3 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A4 1.98640 0.00002 0.00000 0.00028 0.00028 1.98668 A5 1.68326 -0.00001 0.00000 -0.00024 -0.00024 1.68302 A6 2.10322 -0.00001 0.00000 -0.00010 -0.00010 2.10312 A7 2.06276 0.00001 0.00000 0.00008 0.00008 2.06284 A8 2.06280 0.00000 0.00000 0.00005 0.00005 2.06285 A9 2.07718 -0.00001 0.00000 -0.00009 -0.00009 2.07709 A10 2.07465 0.00000 0.00000 0.00012 0.00012 2.07477 A11 1.77755 0.00002 0.00000 0.00007 0.00007 1.77762 A12 1.98643 0.00001 0.00000 0.00012 0.00012 1.98654 A13 1.75528 0.00000 0.00000 -0.00005 -0.00005 1.75524 A14 1.68336 -0.00001 0.00000 -0.00028 -0.00028 1.68308 A15 1.20137 0.00000 0.00000 -0.00016 -0.00016 1.20121 A16 1.21403 0.00000 0.00000 -0.00036 -0.00036 1.21366 A17 0.71014 0.00000 0.00000 -0.00010 -0.00010 0.71004 A18 1.77772 -0.00001 0.00000 -0.00016 -0.00016 1.77756 A19 1.75530 -0.00001 0.00000 -0.00007 -0.00007 1.75523 A20 1.68304 0.00000 0.00000 0.00010 0.00010 1.68314 A21 2.22246 -0.00001 0.00000 -0.00024 -0.00024 2.22222 A22 2.07695 0.00001 0.00000 0.00018 0.00018 2.07713 A23 2.07483 0.00000 0.00000 -0.00006 -0.00006 2.07477 A24 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A25 2.10318 -0.00001 0.00000 -0.00003 -0.00003 2.10315 A26 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A27 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A28 1.77766 -0.00001 0.00000 -0.00008 -0.00008 1.77758 A29 1.75542 0.00000 0.00000 -0.00029 -0.00029 1.75513 A30 1.68327 0.00000 0.00000 -0.00015 -0.00015 1.68312 A31 2.07701 0.00000 0.00000 0.00017 0.00017 2.07718 A32 2.07468 0.00000 0.00000 0.00008 0.00008 2.07476 A33 1.98648 0.00000 0.00000 0.00004 0.00004 1.98652 D1 3.10221 0.00000 0.00000 0.00048 0.00048 3.10269 D2 0.31516 0.00000 0.00000 0.00038 0.00038 0.31554 D3 -0.62519 0.00000 0.00000 0.00041 0.00041 -0.62478 D4 2.87095 0.00000 0.00000 0.00031 0.00031 2.87125 D5 1.19482 0.00000 0.00000 0.00015 0.00015 1.19497 D6 -1.59223 0.00000 0.00000 0.00004 0.00004 -1.59219 D7 -2.29937 -0.00001 0.00000 -0.00013 -0.00013 -2.29950 D8 -1.53737 -0.00001 0.00000 -0.00015 -0.00015 -1.53752 D9 1.39983 0.00000 0.00000 0.00004 0.00004 1.39987 D10 2.16183 -0.00001 0.00000 0.00002 0.00002 2.16185 D11 -0.95922 -0.00001 0.00000 -0.00039 -0.00039 -0.95962 D12 -3.10416 -0.00002 0.00000 -0.00051 -0.00051 -3.10467 D13 1.15875 -0.00001 0.00000 -0.00047 -0.00047 1.15828 D14 1.15878 -0.00001 0.00000 -0.00052 -0.00052 1.15826 D15 -0.98615 -0.00001 0.00000 -0.00064 -0.00064 -0.98679 D16 -3.00643 0.00000 0.00000 -0.00060 -0.00060 -3.00703 D17 -3.10288 0.00000 0.00000 0.00025 0.00025 -3.10262 D18 0.62500 0.00000 0.00000 -0.00005 -0.00005 0.62495 D19 -1.19507 0.00000 0.00000 0.00020 0.00020 -1.19487 D20 -0.31583 0.00000 0.00000 0.00036 0.00036 -0.31547 D21 -2.87115 0.00000 0.00000 0.00006 0.00006 -2.87109 D22 1.59197 0.00000 0.00000 0.00031 0.00031 1.59228 D23 0.95966 0.00000 0.00000 -0.00021 -0.00021 0.95945 D24 3.10469 0.00001 0.00000 -0.00017 -0.00017 3.10452 D25 -1.15821 0.00000 0.00000 -0.00023 -0.00023 -1.15844 D26 3.10478 -0.00001 0.00000 -0.00031 -0.00031 3.10448 D27 -1.03337 0.00000 0.00000 -0.00026 -0.00026 -1.03363 D28 0.98692 -0.00001 0.00000 -0.00032 -0.00032 0.98659 D29 -1.15818 0.00000 0.00000 -0.00027 -0.00027 -1.15845 D30 0.98685 0.00000 0.00000 -0.00022 -0.00022 0.98663 D31 3.00714 0.00000 0.00000 -0.00029 -0.00029 3.00685 D32 1.19465 0.00000 0.00000 0.00034 0.00034 1.19499 D33 -1.59244 0.00000 0.00000 0.00028 0.00028 -1.59216 D34 1.17447 -0.00001 0.00000 0.00046 0.00046 1.17494 D35 -1.61262 0.00000 0.00000 0.00041 0.00041 -1.61221 D36 3.10250 -0.00001 0.00000 0.00022 0.00022 3.10271 D37 0.31540 -0.00001 0.00000 0.00016 0.00016 0.31556 D38 -0.62520 0.00000 0.00000 0.00034 0.00034 -0.62486 D39 2.87089 0.00001 0.00000 0.00029 0.00029 2.87118 D40 -1.19487 0.00000 0.00000 -0.00004 -0.00004 -1.19491 D41 -3.10285 0.00001 0.00000 0.00030 0.00030 -3.10255 D42 0.62517 0.00000 0.00000 -0.00024 -0.00024 0.62492 D43 1.59222 0.00000 0.00000 0.00002 0.00002 1.59224 D44 -0.31576 0.00000 0.00000 0.00036 0.00036 -0.31540 D45 -2.87093 0.00000 0.00000 -0.00018 -0.00018 -2.87111 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-3.403087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R10 R(4,9) 2.4569 -DE/DX = 0.0 ! ! R11 R(4,12) 2.6315 -DE/DX = 0.0 ! ! R12 R(4,13) 2.5452 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,12) 1.076 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0743 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(11,15) 1.076 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0199 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8796 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8462 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8122 -DE/DX = 0.0 ! ! A5 A(5,1,9) 96.4434 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.5057 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.1876 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.1895 -DE/DX = 0.0 ! ! A9 A(2,3,7) 119.0139 -DE/DX = 0.0 ! ! A10 A(2,3,8) 118.8687 -DE/DX = 0.0 ! ! A11 A(2,3,11) 101.8461 -DE/DX = 0.0 ! ! A12 A(7,3,8) 113.8139 -DE/DX = 0.0 ! ! A13 A(7,3,11) 100.5702 -DE/DX = 0.0 ! ! A14 A(8,3,11) 96.4496 -DE/DX = 0.0 ! ! A15 A(1,4,12) 68.8333 -DE/DX = 0.0 ! ! A16 A(1,4,13) 69.5586 -DE/DX = 0.0 ! ! A17 A(12,4,13) 40.688 -DE/DX = 0.0 ! ! A18 A(1,9,10) 101.8561 -DE/DX = 0.0 ! ! A19 A(1,9,12) 100.5713 -DE/DX = 0.0 ! ! A20 A(1,9,13) 96.4313 -DE/DX = 0.0 ! ! A21 A(4,9,10) 127.3377 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0002 -DE/DX = 0.0 ! ! A23 A(10,9,13) 118.8788 -DE/DX = 0.0 ! ! A24 A(12,9,13) 113.8215 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5031 -DE/DX = 0.0 ! ! A26 A(9,10,14) 118.1892 -DE/DX = 0.0 ! ! A27 A(11,10,14) 118.1911 -DE/DX = 0.0 ! ! A28 A(3,11,10) 101.8522 -DE/DX = 0.0 ! ! A29 A(3,11,15) 100.5784 -DE/DX = 0.0 ! ! A30 A(3,11,16) 96.4444 -DE/DX = 0.0 ! ! A31 A(10,11,15) 119.0041 -DE/DX = 0.0 ! ! A32 A(10,11,16) 118.8703 -DE/DX = 0.0 ! ! A33 A(15,11,16) 113.8171 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 177.7434 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 18.0572 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -35.8206 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 164.4932 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 68.4582 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.228 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) -131.7442 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -88.0846 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 80.2044 -DE/DX = 0.0 ! ! D10 D(5,1,4,13) 123.8639 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.9594 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) -177.8552 -DE/DX = 0.0 ! ! D13 D(2,1,9,13) 66.3913 -DE/DX = 0.0 ! ! D14 D(5,1,9,10) 66.3934 -DE/DX = 0.0 ! ! D15 D(5,1,9,12) -56.5024 -DE/DX = 0.0 ! ! D16 D(5,1,9,13) -172.2559 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -177.7817 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) 35.8097 -DE/DX = 0.0 ! ! D19 D(1,2,3,11) -68.4726 -DE/DX = 0.0 ! ! D20 D(6,2,3,7) -18.0959 -DE/DX = 0.0 ! ! D21 D(6,2,3,8) -164.5046 -DE/DX = 0.0 ! ! D22 D(6,2,3,11) 91.2132 -DE/DX = 0.0 ! ! D23 D(2,3,11,10) 54.9843 -DE/DX = 0.0 ! ! D24 D(2,3,11,15) 177.8856 -DE/DX = 0.0 ! ! D25 D(2,3,11,16) -66.3605 -DE/DX = 0.0 ! ! D26 D(7,3,11,10) 177.891 -DE/DX = 0.0 ! ! D27 D(7,3,11,15) -59.2078 -DE/DX = 0.0 ! ! D28 D(7,3,11,16) 56.5462 -DE/DX = 0.0 ! ! D29 D(8,3,11,10) -66.3589 -DE/DX = 0.0 ! ! D30 D(8,3,11,15) 56.5424 -DE/DX = 0.0 ! ! D31 D(8,3,11,16) 172.2963 -DE/DX = 0.0 ! ! D32 D(1,9,10,11) 68.4486 -DE/DX = 0.0 ! ! D33 D(1,9,10,14) -91.2402 -DE/DX = 0.0 ! ! D34 D(4,9,10,11) 67.2924 -DE/DX = 0.0 ! ! D35 D(4,9,10,14) -92.3964 -DE/DX = 0.0 ! ! D36 D(12,9,10,11) 177.7599 -DE/DX = 0.0 ! ! D37 D(12,9,10,14) 18.0711 -DE/DX = 0.0 ! ! D38 D(13,9,10,11) -35.8215 -DE/DX = 0.0 ! ! D39 D(13,9,10,14) 164.4897 -DE/DX = 0.0 ! ! D40 D(9,10,11,3) -68.461 -DE/DX = 0.0 ! ! D41 D(9,10,11,15) -177.78 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 35.8194 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) 91.2274 -DE/DX = 0.0 ! ! D44 D(14,10,11,15) -18.0916 -DE/DX = 0.0 ! ! D45 D(14,10,11,16) -164.4922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565469 0.637042 0.080641 2 6 0 0.478691 1.210436 -0.634211 3 6 0 1.740290 0.628631 -0.628702 4 1 0 -1.523181 1.127428 0.089524 5 1 0 -0.625912 -0.433763 0.141759 6 1 0 0.398859 2.248346 -0.905927 7 1 0 2.540403 1.112368 -1.161218 8 1 0 1.817304 -0.442683 -0.609753 9 6 0 0.023065 0.940252 1.989594 10 6 0 1.284728 0.358721 1.995092 11 6 0 2.328688 0.932249 1.280020 12 1 0 -0.776824 0.456079 2.522040 13 1 0 -0.054352 2.011549 1.970661 14 1 0 1.364788 -0.679110 2.267029 15 1 0 3.286563 0.442183 1.271770 16 1 0 2.388718 2.003062 1.218802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 C 2.412419 1.389302 0.000000 4 H 1.075997 2.130299 3.378593 0.000000 5 H 1.074249 2.127361 2.705772 1.801427 0.000000 6 H 2.121213 1.075853 2.121265 2.437543 3.056388 7 H 3.378548 2.130261 1.075991 4.251740 3.756836 8 H 2.705561 2.127272 1.074246 3.756738 2.556199 9 C 2.020498 2.676742 3.146656 2.456863 2.392401 10 C 2.676904 2.878949 2.676693 3.479433 2.777304 11 C 3.146713 2.676595 2.020301 4.036368 3.448374 12 H 2.457203 3.479553 4.036436 2.631519 2.545649 13 H 2.392214 2.776919 3.448173 2.545153 3.106624 14 H 3.199756 3.573898 3.199445 4.042954 2.922303 15 H 4.036695 3.479529 2.457136 5.000090 4.165532 16 H 3.447991 2.776710 2.392236 4.164727 4.023199 6 7 8 9 10 6 H 0.000000 7 H 2.437586 0.000000 8 H 3.056361 1.801435 0.000000 9 C 3.199433 4.036611 3.447958 0.000000 10 C 3.573703 3.479511 2.776888 1.389245 0.000000 11 C 3.199174 2.457012 2.392320 2.412354 1.389285 12 H 4.042945 5.000110 4.164781 1.075986 2.130059 13 H 2.921683 4.165327 4.023045 1.074257 2.127339 14 H 4.423874 4.042813 2.921737 2.121208 1.075850 15 H 4.042700 2.631603 2.545945 3.378425 2.130141 16 H 2.921331 2.545749 3.106734 2.705549 2.127270 11 12 13 14 15 11 C 0.000000 12 H 3.378395 0.000000 13 H 2.705689 1.801519 0.000000 14 H 2.121265 2.437250 3.056377 0.000000 15 H 1.075991 4.251409 3.756737 2.437427 0.000000 16 H 1.074241 3.756626 2.556160 3.056347 1.801465 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 -0.977355 -1.206058 -0.256665 2 6 0 -1.412409 0.000280 0.277695 3 6 0 -0.976768 1.206361 -0.256857 4 1 0 -1.300809 -2.125633 0.198886 5 1 0 -0.823395 -1.278187 -1.317375 6 1 0 -1.804038 0.000429 1.279736 7 1 0 -1.300341 2.126107 0.198251 8 1 0 -0.822660 1.278012 -1.317574 9 6 0 0.976853 -1.206341 0.256642 10 6 0 1.412473 -0.000196 -0.277637 11 6 0 0.977137 1.206014 0.256828 12 1 0 1.300471 -2.125851 -0.198899 13 1 0 0.822645 -1.278382 1.317329 14 1 0 1.804371 -0.000192 -1.279569 15 1 0 1.301207 2.125558 -0.198337 16 1 0 0.822961 1.277778 1.317522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905583 4.0339169 2.4716883 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97944 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12131 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61265 1.62741 1.67680 Alpha virt. eigenvalues -- 1.77718 1.95842 2.00063 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373106 0.438542 -0.112833 0.387634 0.397077 -0.042382 2 C 0.438542 5.303749 0.438396 -0.044465 -0.049720 0.407684 3 C -0.112833 0.438396 5.373128 0.003384 0.000554 -0.042379 4 H 0.387634 -0.044465 0.003384 0.471752 -0.024086 -0.002377 5 H 0.397077 -0.049720 0.000554 -0.024086 0.474384 0.002274 6 H -0.042382 0.407684 -0.042379 -0.002377 0.002274 0.468745 7 H 0.003384 -0.044464 0.387640 -0.000062 -0.000042 -0.002377 8 H 0.000556 -0.049736 0.397072 -0.000042 0.001855 0.002275 9 C 0.093222 -0.055814 -0.018450 -0.010556 -0.020986 0.000218 10 C -0.055787 -0.052678 -0.055825 0.001084 -0.006382 0.000010 11 C -0.018450 -0.055842 0.093417 0.000187 0.000460 0.000216 12 H -0.010541 0.001084 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.021008 -0.006391 0.000460 -0.000564 0.000958 0.000398 14 H 0.000218 0.000010 0.000216 -0.000016 0.000397 0.000004 15 H 0.000187 0.001084 -0.010553 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006391 -0.021012 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093222 -0.055787 -0.018450 -0.010541 2 C -0.044464 -0.049736 -0.055814 -0.052678 -0.055842 0.001084 3 C 0.387640 0.397072 -0.018450 -0.055825 0.093417 0.000187 4 H -0.000062 -0.000042 -0.010556 0.001084 0.000187 -0.000292 5 H -0.000042 0.001855 -0.020986 -0.006382 0.000460 -0.000563 6 H -0.002377 0.002275 0.000218 0.000010 0.000216 -0.000016 7 H 0.471740 -0.024079 0.000187 0.001083 -0.010561 0.000000 8 H -0.024079 0.474414 0.000461 -0.006384 -0.021002 -0.000011 9 C 0.000187 0.000461 5.373171 0.438511 -0.112849 0.387644 10 C 0.001083 -0.006384 0.438511 5.303747 0.438381 -0.044497 11 C -0.010561 -0.021002 -0.112849 0.438381 5.373179 0.003387 12 H 0.000000 -0.000011 0.387644 -0.044497 0.003387 0.471772 13 H -0.000011 -0.000005 0.397088 -0.049722 0.000555 -0.024076 14 H -0.000016 0.000398 -0.042383 0.407695 -0.042378 -0.002380 15 H -0.000292 -0.000562 0.003386 -0.044480 0.387641 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049733 0.397081 -0.000042 13 14 15 16 1 C -0.021008 0.000218 0.000187 0.000461 2 C -0.006391 0.000010 0.001084 -0.006391 3 C 0.000460 0.000216 -0.010553 -0.021012 4 H -0.000564 -0.000016 0.000000 -0.000011 5 H 0.000958 0.000397 -0.000011 -0.000005 6 H 0.000398 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000563 8 H -0.000005 0.000398 -0.000562 0.000959 9 C 0.397088 -0.042383 0.003386 0.000555 10 C -0.049722 0.407695 -0.044480 -0.049733 11 C 0.000555 -0.042378 0.387641 0.397081 12 H -0.024076 -0.002380 -0.000062 -0.000042 13 H 0.474392 0.002274 -0.000042 0.001855 14 H 0.002274 0.468737 -0.002379 0.002275 15 H -0.000042 -0.002379 0.471763 -0.024077 16 H 0.001855 0.002275 -0.024077 0.474417 Mulliken charges: 1 1 C -0.433386 2 C -0.225047 3 C -0.433402 4 H 0.218432 5 H 0.223835 6 H 0.207327 7 H 0.218433 8 H 0.223831 9 C -0.433403 10 C -0.225022 11 C -0.433419 12 H 0.218408 13 H 0.223839 14 H 0.207329 15 H 0.218413 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 2 C -0.017720 3 C 0.008862 9 C 0.008843 10 C -0.017693 11 C 0.008828 Electronic spatial extent (au): = 569.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6411 ZZ= -36.8765 XY= 0.0012 XZ= -2.0246 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3234 ZZ= 2.0880 XY= 0.0012 XZ= -2.0246 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= -0.0009 ZZZ= 0.0002 XYY= -0.0004 XXY= 0.0035 XXZ= -0.0027 XZZ= -0.0007 YZZ= -0.0019 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6317 YYYY= -308.2244 ZZZZ= -86.4973 XXXY= 0.0074 XXXZ= -13.2327 YYYX= 0.0021 YYYZ= 0.0020 ZZZX= -2.6526 ZZZY= 0.0008 XXYY= -111.4819 XXZZ= -73.4599 YYZZ= -68.8260 XXYZ= 0.0017 YYXZ= -4.0244 ZZXY= 0.0008 N-N= 2.317602053782D+02 E-N=-1.001861145696D+03 KE= 2.312266659880D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RHF|3-21G|C6H10|RAH113|02-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.5654691232,0.6370419576, 0.0806410733|C,0.4786906688,1.2104355319,-0.634211197|C,1.7402898259,0 .6286307275,-0.6287023413|H,-1.5231810317,1.1274281982,0.0895241798|H, -0.6259115371,-0.4337629772,0.141759237|H,0.3988592255,2.2483456839,-0 .9059268204|H,2.5404028356,1.1123681587,-1.1612179906|H,1.8173044707,- 0.4426830178,-0.6097532552|C,0.0230652509,0.9402523241,1.9895940982|C, 1.2847283914,0.3587214319,1.9950921852|C,2.328687715,0.932248933,1.280 0201239|H,-0.7768241259,0.456079072,2.5220398269|H,-0.0543522021,2.011 5489769,1.970661413|H,1.3647883374,-0.6791096519,2.2670290748|H,3.2865 625083,0.4421828173,1.2717704174|H,2.3887175104,2.0030624738,1.2188020 549||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=6.232e-00 9|RMSF=1.426e-005|Dipole=-0.0000313,-0.0000274,0.0000655|Quadrupole=1. 8853271,1.8070733,-3.6924004,-0.2619763,-1.8996923,-0.8438632|PG=C01 [ X(C6H10)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 12:17:00 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5654691232,0.6370419576,0.0806410733 C,0,0.4786906688,1.2104355319,-0.634211197 C,0,1.7402898259,0.6286307275,-0.6287023413 H,0,-1.5231810317,1.1274281982,0.0895241798 H,0,-0.6259115371,-0.4337629772,0.141759237 H,0,0.3988592255,2.2483456839,-0.9059268204 H,0,2.5404028356,1.1123681587,-1.1612179906 H,0,1.8173044707,-0.4426830178,-0.6097532552 C,0,0.0230652509,0.9402523241,1.9895940982 C,0,1.2847283914,0.3587214319,1.9950921852 C,0,2.328687715,0.932248933,1.2800201239 H,0,-0.7768241259,0.456079072,2.5220398269 H,0,-0.0543522021,2.0115489769,1.970661413 H,0,1.3647883374,-0.6791096519,2.2670290748 H,0,3.2865625083,0.4421828173,1.2717704174 H,0,2.3887175104,2.0030624738,1.2188020549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.4569 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.6315 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.5452 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0199 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8796 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8462 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.8122 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 96.4434 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.5057 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.1876 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 118.1895 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 119.0139 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 118.8687 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 101.8461 calculate D2E/DX2 analytically ! ! A12 A(7,3,8) 113.8139 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 100.5702 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 96.4496 calculate D2E/DX2 analytically ! ! A15 A(1,4,12) 68.8333 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 69.5586 calculate D2E/DX2 analytically ! ! A17 A(12,4,13) 40.688 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 101.8561 calculate D2E/DX2 analytically ! ! A19 A(1,9,12) 100.5713 calculate D2E/DX2 analytically ! ! A20 A(1,9,13) 96.4313 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 127.3377 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.0002 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 118.8788 calculate D2E/DX2 analytically ! ! A24 A(12,9,13) 113.8215 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.5031 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 118.1892 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 118.1911 calculate D2E/DX2 analytically ! ! A28 A(3,11,10) 101.8522 calculate D2E/DX2 analytically ! ! A29 A(3,11,15) 100.5784 calculate D2E/DX2 analytically ! ! A30 A(3,11,16) 96.4444 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 119.0041 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 118.8703 calculate D2E/DX2 analytically ! ! A33 A(15,11,16) 113.8171 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 177.7434 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 18.0572 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -35.8206 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 164.4932 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 68.4582 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -91.228 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) -131.7442 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,13) -88.0846 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 80.2044 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,13) 123.8639 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.9594 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) -177.8552 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,13) 66.3913 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,10) 66.3934 calculate D2E/DX2 analytically ! ! D15 D(5,1,9,12) -56.5024 calculate D2E/DX2 analytically ! ! D16 D(5,1,9,13) -172.2559 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -177.7817 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) 35.8097 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,11) -68.4726 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,7) -18.0959 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,8) -164.5046 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,11) 91.2132 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,10) 54.9843 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,15) 177.8856 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,16) -66.3605 calculate D2E/DX2 analytically ! ! D26 D(7,3,11,10) 177.891 calculate D2E/DX2 analytically ! ! D27 D(7,3,11,15) -59.2078 calculate D2E/DX2 analytically ! ! D28 D(7,3,11,16) 56.5462 calculate D2E/DX2 analytically ! ! D29 D(8,3,11,10) -66.3589 calculate D2E/DX2 analytically ! ! D30 D(8,3,11,15) 56.5424 calculate D2E/DX2 analytically ! ! D31 D(8,3,11,16) 172.2963 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,11) 68.4486 calculate D2E/DX2 analytically ! ! D33 D(1,9,10,14) -91.2402 calculate D2E/DX2 analytically ! ! D34 D(4,9,10,11) 67.2924 calculate D2E/DX2 analytically ! ! D35 D(4,9,10,14) -92.3964 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,11) 177.7599 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,14) 18.0711 calculate D2E/DX2 analytically ! ! D38 D(13,9,10,11) -35.8215 calculate D2E/DX2 analytically ! ! D39 D(13,9,10,14) 164.4897 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,3) -68.461 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,15) -177.78 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,16) 35.8194 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) 91.2274 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) -18.0916 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,16) -164.4922 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565469 0.637042 0.080641 2 6 0 0.478691 1.210436 -0.634211 3 6 0 1.740290 0.628631 -0.628702 4 1 0 -1.523181 1.127428 0.089524 5 1 0 -0.625912 -0.433763 0.141759 6 1 0 0.398859 2.248346 -0.905927 7 1 0 2.540403 1.112368 -1.161218 8 1 0 1.817304 -0.442683 -0.609753 9 6 0 0.023065 0.940252 1.989594 10 6 0 1.284728 0.358721 1.995092 11 6 0 2.328688 0.932249 1.280020 12 1 0 -0.776824 0.456079 2.522040 13 1 0 -0.054352 2.011549 1.970661 14 1 0 1.364788 -0.679110 2.267029 15 1 0 3.286563 0.442183 1.271770 16 1 0 2.388718 2.003062 1.218802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389267 0.000000 3 C 2.412419 1.389302 0.000000 4 H 1.075997 2.130299 3.378593 0.000000 5 H 1.074249 2.127361 2.705772 1.801427 0.000000 6 H 2.121213 1.075853 2.121265 2.437543 3.056388 7 H 3.378548 2.130261 1.075991 4.251740 3.756836 8 H 2.705561 2.127272 1.074246 3.756738 2.556199 9 C 2.020498 2.676742 3.146656 2.456863 2.392401 10 C 2.676904 2.878949 2.676693 3.479433 2.777304 11 C 3.146713 2.676595 2.020301 4.036368 3.448374 12 H 2.457203 3.479553 4.036436 2.631519 2.545649 13 H 2.392214 2.776919 3.448173 2.545153 3.106624 14 H 3.199756 3.573898 3.199445 4.042954 2.922303 15 H 4.036695 3.479529 2.457136 5.000090 4.165532 16 H 3.447991 2.776710 2.392236 4.164727 4.023199 6 7 8 9 10 6 H 0.000000 7 H 2.437586 0.000000 8 H 3.056361 1.801435 0.000000 9 C 3.199433 4.036611 3.447958 0.000000 10 C 3.573703 3.479511 2.776888 1.389245 0.000000 11 C 3.199174 2.457012 2.392320 2.412354 1.389285 12 H 4.042945 5.000110 4.164781 1.075986 2.130059 13 H 2.921683 4.165327 4.023045 1.074257 2.127339 14 H 4.423874 4.042813 2.921737 2.121208 1.075850 15 H 4.042700 2.631603 2.545945 3.378425 2.130141 16 H 2.921331 2.545749 3.106734 2.705549 2.127270 11 12 13 14 15 11 C 0.000000 12 H 3.378395 0.000000 13 H 2.705689 1.801519 0.000000 14 H 2.121265 2.437250 3.056377 0.000000 15 H 1.075991 4.251409 3.756737 2.437427 0.000000 16 H 1.074241 3.756626 2.556160 3.056347 1.801465 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 -0.977355 -1.206058 -0.256665 2 6 0 -1.412409 0.000280 0.277695 3 6 0 -0.976768 1.206361 -0.256857 4 1 0 -1.300809 -2.125633 0.198886 5 1 0 -0.823395 -1.278187 -1.317375 6 1 0 -1.804038 0.000429 1.279736 7 1 0 -1.300341 2.126107 0.198251 8 1 0 -0.822660 1.278012 -1.317574 9 6 0 0.976853 -1.206341 0.256642 10 6 0 1.412473 -0.000196 -0.277637 11 6 0 0.977137 1.206014 0.256828 12 1 0 1.300471 -2.125851 -0.198899 13 1 0 0.822645 -1.278382 1.317329 14 1 0 1.804371 -0.000192 -1.279569 15 1 0 1.301207 2.125558 -0.198337 16 1 0 0.822961 1.277778 1.317522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905583 4.0339169 2.4716883 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 231.7602053782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\rah113\Desktop\Computational\Cope Rearangement tutorial\chair_boat\Chair_TS_opt(b2).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) = -231.619322451 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.76D-10 5.71D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.52D-11 2.77D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-12 5.22D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.25D-14 8.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.59D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97944 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12131 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48850 1.61265 1.62741 1.67680 Alpha virt. eigenvalues -- 1.77718 1.95842 2.00063 2.28242 2.30811 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373106 0.438542 -0.112833 0.387634 0.397077 -0.042382 2 C 0.438542 5.303749 0.438396 -0.044465 -0.049720 0.407684 3 C -0.112833 0.438396 5.373128 0.003384 0.000554 -0.042379 4 H 0.387634 -0.044465 0.003384 0.471752 -0.024086 -0.002377 5 H 0.397077 -0.049720 0.000554 -0.024086 0.474384 0.002274 6 H -0.042382 0.407684 -0.042379 -0.002377 0.002274 0.468745 7 H 0.003384 -0.044464 0.387640 -0.000062 -0.000042 -0.002377 8 H 0.000556 -0.049736 0.397072 -0.000042 0.001855 0.002275 9 C 0.093222 -0.055814 -0.018450 -0.010556 -0.020986 0.000218 10 C -0.055787 -0.052678 -0.055825 0.001084 -0.006382 0.000010 11 C -0.018450 -0.055842 0.093417 0.000187 0.000460 0.000216 12 H -0.010541 0.001084 0.000187 -0.000292 -0.000563 -0.000016 13 H -0.021008 -0.006391 0.000460 -0.000564 0.000958 0.000398 14 H 0.000218 0.000010 0.000216 -0.000016 0.000397 0.000004 15 H 0.000187 0.001084 -0.010553 0.000000 -0.000011 -0.000016 16 H 0.000461 -0.006391 -0.021012 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093222 -0.055787 -0.018450 -0.010541 2 C -0.044464 -0.049736 -0.055814 -0.052678 -0.055842 0.001084 3 C 0.387640 0.397072 -0.018450 -0.055825 0.093417 0.000187 4 H -0.000062 -0.000042 -0.010556 0.001084 0.000187 -0.000292 5 H -0.000042 0.001855 -0.020986 -0.006382 0.000460 -0.000563 6 H -0.002377 0.002275 0.000218 0.000010 0.000216 -0.000016 7 H 0.471740 -0.024079 0.000187 0.001083 -0.010561 0.000000 8 H -0.024079 0.474414 0.000461 -0.006384 -0.021002 -0.000011 9 C 0.000187 0.000461 5.373171 0.438511 -0.112849 0.387644 10 C 0.001083 -0.006384 0.438511 5.303747 0.438381 -0.044497 11 C -0.010561 -0.021002 -0.112849 0.438381 5.373179 0.003387 12 H 0.000000 -0.000011 0.387644 -0.044497 0.003387 0.471772 13 H -0.000011 -0.000005 0.397088 -0.049722 0.000555 -0.024076 14 H -0.000016 0.000398 -0.042383 0.407695 -0.042378 -0.002380 15 H -0.000292 -0.000562 0.003386 -0.044480 0.387641 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049733 0.397081 -0.000042 13 14 15 16 1 C -0.021008 0.000218 0.000187 0.000461 2 C -0.006391 0.000010 0.001084 -0.006391 3 C 0.000460 0.000216 -0.010553 -0.021012 4 H -0.000564 -0.000016 0.000000 -0.000011 5 H 0.000958 0.000397 -0.000011 -0.000005 6 H 0.000398 0.000004 -0.000016 0.000398 7 H -0.000011 -0.000016 -0.000292 -0.000563 8 H -0.000005 0.000398 -0.000562 0.000959 9 C 0.397088 -0.042383 0.003386 0.000555 10 C -0.049722 0.407695 -0.044480 -0.049733 11 C 0.000555 -0.042378 0.387641 0.397081 12 H -0.024076 -0.002380 -0.000062 -0.000042 13 H 0.474392 0.002274 -0.000042 0.001855 14 H 0.002274 0.468737 -0.002379 0.002275 15 H -0.000042 -0.002379 0.471763 -0.024077 16 H 0.001855 0.002275 -0.024077 0.474417 Mulliken charges: 1 1 C -0.433386 2 C -0.225047 3 C -0.433402 4 H 0.218432 5 H 0.223835 6 H 0.207327 7 H 0.218433 8 H 0.223831 9 C -0.433403 10 C -0.225022 11 C -0.433419 12 H 0.218408 13 H 0.223839 14 H 0.207329 15 H 0.218413 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 2 C -0.017720 3 C 0.008862 9 C 0.008843 10 C -0.017693 11 C 0.008828 APT charges: 1 1 C 0.084196 2 C -0.212502 3 C 0.084252 4 H 0.018054 5 H -0.009709 6 H 0.027444 7 H 0.018027 8 H -0.009739 9 C 0.084234 10 C -0.212504 11 C 0.084236 12 H 0.018026 13 H -0.009719 14 H 0.027444 15 H 0.018008 16 H -0.009746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092540 2 C -0.185058 3 C 0.092541 9 C 0.092540 10 C -0.185061 11 C 0.092498 Electronic spatial extent (au): = 569.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6411 ZZ= -36.8765 XY= 0.0012 XZ= -2.0246 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3234 ZZ= 2.0880 XY= 0.0012 XZ= -2.0246 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= -0.0009 ZZZ= 0.0002 XYY= -0.0004 XXY= 0.0035 XXZ= -0.0027 XZZ= -0.0007 YZZ= -0.0019 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6317 YYYY= -308.2244 ZZZZ= -86.4973 XXXY= 0.0074 XXXZ= -13.2327 YYYX= 0.0021 YYYZ= 0.0020 ZZZX= -2.6526 ZZZY= 0.0008 XXYY= -111.4819 XXZZ= -73.4599 YYZZ= -68.8260 XXYZ= 0.0017 YYXZ= -4.0244 ZZXY= 0.0008 N-N= 2.317602053782D+02 E-N=-1.001861145728D+03 KE= 2.312266660032D+02 Exact polarizability: 64.159 0.001 70.941 -5.802 0.001 49.765 Approx polarizability: 63.866 0.001 69.191 -7.398 0.002 45.878 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 --- -817.9022 -1.7281 0.0005 0.0007 0.0009 1.3914 Low frequencies --- 3.5511 209.5675 396.0385 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0482317 2.5571128 0.4528517 Diagonal vibrational hyperpolarizability: -0.0030144 0.0169477 -0.0022338 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 -- -817.9022 209.5675 396.0385 Red. masses -- 9.8866 2.2190 6.7666 Frc consts -- 3.8967 0.0574 0.6253 IR Inten -- 5.8592 1.5761 0.0000 Raman Activ -- 0.0001 0.0000 16.9144 Depolar (P) -- 0.3190 0.5549 0.3842 Depolar (U) -- 0.4838 0.7137 0.5551 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 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 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 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 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 -- 419.2181 422.0142 497.0647 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0002 6.3576 0.0000 Raman Activ -- 17.2168 0.0003 3.8812 Depolar (P) -- 0.7500 0.7334 0.5423 Depolar (U) -- 0.8571 0.8462 0.7032 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 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0663 574.8001 876.1945 Red. masses -- 1.5775 2.6368 1.6000 Frc consts -- 0.2592 0.5133 0.7237 IR Inten -- 1.2932 0.0000 169.7031 Raman Activ -- 0.0000 36.2168 0.1224 Depolar (P) -- 0.7354 0.7495 0.7224 Depolar (U) -- 0.8475 0.8568 0.8388 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 0.00 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.13 0.00 0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.00 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.32 0.03 -0.09 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.12 0.03 0.03 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.28 0.00 -0.16 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.32 -0.03 -0.09 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.12 -0.02 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.40 -0.03 -0.13 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.16 -0.04 0.04 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.38 0.00 -0.20 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.40 0.03 -0.13 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.16 0.04 0.04 10 11 12 A A A Frequencies -- 876.6664 905.2847 909.6530 Red. masses -- 1.3937 1.1816 1.1447 Frc consts -- 0.6311 0.5705 0.5581 IR Inten -- 2.1532 30.2009 0.0012 Raman Activ -- 9.6274 0.0000 0.7399 Depolar (P) -- 0.7222 0.7346 0.7500 Depolar (U) -- 0.8387 0.8470 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 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 4 1 0.34 0.02 0.17 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 1 0.45 0.00 0.18 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.34 -0.02 0.17 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.15 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 6 0.09 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 12 1 -0.27 0.02 -0.14 0.42 0.02 0.17 -0.20 0.11 -0.25 13 1 0.12 -0.05 0.03 0.18 0.03 0.05 0.29 -0.20 0.07 14 1 -0.38 0.00 -0.14 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.27 -0.02 -0.14 -0.42 0.02 -0.17 0.20 0.11 0.25 16 1 0.12 0.05 0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1569 1087.1454 1097.1193 Red. masses -- 1.2973 1.9470 1.2734 Frc consts -- 0.7939 1.3558 0.9031 IR Inten -- 3.4801 0.0000 38.3817 Raman Activ -- 0.0000 36.4278 0.0001 Depolar (P) -- 0.2188 0.1281 0.3855 Depolar (U) -- 0.3590 0.2271 0.5565 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 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 7 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 9 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 12 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 14 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 15 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4268 1135.3206 1137.3248 Red. masses -- 1.0524 1.7025 1.0261 Frc consts -- 0.7604 1.2930 0.7820 IR Inten -- 0.0000 4.3040 2.7763 Raman Activ -- 3.5599 0.0000 0.0000 Depolar (P) -- 0.7500 0.5961 0.6684 Depolar (U) -- 0.8571 0.7469 0.8012 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 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 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 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 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 -- 1164.9367 1221.9948 1247.3901 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9875 12.6180 7.7115 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7987 0.1591 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 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 4 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.06 -0.09 5 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 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 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 11 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 13 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 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 -- 1267.1793 1367.8548 1391.5321 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6090 2.1356 IR Inten -- 6.2024 2.9410 0.0000 Raman Activ -- 0.0000 0.0000 23.8839 Depolar (P) -- 0.4291 0.7497 0.2108 Depolar (U) -- 0.6005 0.8569 0.3482 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 5 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 11 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 12 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 13 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -- 1411.8896 1414.3970 1575.2191 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6038 2.3125 2.0477 IR Inten -- 0.0000 1.1718 4.9069 Raman Activ -- 26.1117 0.0003 0.0000 Depolar (P) -- 0.7500 0.6996 0.4382 Depolar (U) -- 0.8571 0.8233 0.6093 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 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 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 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 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 -- 1605.9618 1677.7200 1679.4569 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1988 11.5230 Raman Activ -- 18.3108 0.0005 0.0008 Depolar (P) -- 0.7500 0.7467 0.7455 Depolar (U) -- 0.8571 0.8550 0.8542 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 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 4 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -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 0.32 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 11 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 12 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -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 -- 1680.7074 1731.9799 3299.1867 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4471 6.8005 IR Inten -- 0.0005 0.0000 19.0059 Raman Activ -- 18.7545 3.3260 0.0786 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.33 0.17 5 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.10 0.31 0.16 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 9 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 11 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.33 0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 15 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.10 -0.31 0.16 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.6663 3303.9862 3306.0280 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0314 0.0025 42.1318 Raman Activ -- 48.5547 149.0249 0.0081 Depolar (P) -- 0.7500 0.2685 0.3954 Depolar (U) -- 0.8571 0.4234 0.5668 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 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 1 -0.10 -0.31 0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 5 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 6 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.06 -0.01 0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 12 1 -0.10 0.31 0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 13 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 0.06 0.02 -0.33 14 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 0.33 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.06 0.01 0.33 -0.04 0.01 0.23 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8590 3319.4382 3372.4490 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4691 IR Inten -- 26.5572 0.0004 6.2591 Raman Activ -- 0.0047 320.0310 0.0039 Depolar (P) -- 0.1072 0.1415 0.5936 Depolar (U) -- 0.1937 0.2480 0.7449 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 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.36 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 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 -0.22 0.04 0.01 -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 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 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 -- 3378.0815 3378.4366 3382.9576 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0005 0.0016 43.2952 Raman Activ -- 124.9082 93.2747 0.0041 Depolar (P) -- 0.6430 0.7500 0.6936 Depolar (U) -- 0.7827 0.8571 0.8191 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 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 4 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 5 1 -0.06 0.03 0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.10 0.29 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 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 12 1 0.09 -0.28 -0.14 -0.10 0.28 0.13 0.09 -0.27 -0.13 13 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 0.06 0.03 -0.36 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.10 0.29 -0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 16 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14198 447.39177 730.16536 X 0.99990 0.00009 -0.01382 Y -0.00009 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11862 Rotational constants (GHZ): 4.59056 4.03392 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.3 (Joules/Mol) 95.77183 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.81 603.16 607.18 715.16 (Kelvin) 759.77 827.01 1260.65 1261.33 1302.50 1308.79 1466.34 1564.16 1578.51 1593.34 1633.47 1636.35 1676.08 1758.18 1794.71 1823.19 1968.04 2002.10 2031.39 2035.00 2266.39 2310.62 2413.86 2416.36 2418.16 2491.93 4746.79 4747.48 4753.69 4756.63 4772.21 4775.93 4852.20 4860.30 4860.81 4867.32 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 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 0.813901D-57 -57.089428 -131.453267 Total V=0 0.129338D+14 13.111727 30.190867 Vib (Bot) 0.217069D-69 -69.663402 -160.405910 Vib (Bot) 1 0.947908D+00 -0.023234 -0.053498 Vib (Bot) 2 0.451349D+00 -0.345487 -0.795514 Vib (Bot) 3 0.419100D+00 -0.377682 -0.869646 Vib (Bot) 4 0.415433D+00 -0.381499 -0.878433 Vib (Bot) 5 0.331508D+00 -0.479506 -1.104104 Vib (Bot) 6 0.303403D+00 -0.517980 -1.192693 Vib (Bot) 7 0.266484D+00 -0.574329 -1.322442 Vib (V=0) 0.344948D+01 0.537754 1.238224 Vib (V=0) 1 0.157169D+01 0.196368 0.452154 Vib (V=0) 2 0.117358D+01 0.069514 0.160063 Vib (V=0) 3 0.115241D+01 0.061609 0.141859 Vib (V=0) 4 0.115007D+01 0.060723 0.139819 Vib (V=0) 5 0.109991D+01 0.041359 0.095232 Vib (V=0) 6 0.108485D+01 0.035371 0.081445 Vib (V=0) 7 0.106658D+01 0.027994 0.064458 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108176 11.762009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016447 -0.000008463 -0.000007514 2 6 -0.000043082 0.000015504 -0.000007647 3 6 -0.000003226 -0.000018248 0.000033593 4 1 0.000011575 0.000009305 -0.000033409 5 1 0.000018209 0.000004668 0.000008128 6 1 0.000003157 0.000000191 -0.000000809 7 1 -0.000009860 0.000013012 -0.000002329 8 1 0.000002760 -0.000001463 0.000005493 9 6 0.000024731 0.000000812 0.000037516 10 6 -0.000024723 -0.000009755 0.000000826 11 6 0.000007405 0.000002681 -0.000017038 12 1 -0.000013214 0.000007232 -0.000000034 13 1 0.000002724 -0.000015012 -0.000003042 14 1 0.000002217 -0.000001109 -0.000001690 15 1 0.000002606 -0.000001646 -0.000006960 16 1 0.000002272 0.000002291 -0.000005084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043082 RMS 0.000014256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039483 RMS 0.000008403 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 --- -0.05981 0.00517 0.00819 0.01047 0.01342 Eigenvalues --- 0.01603 0.01898 0.02110 0.02687 0.03545 Eigenvalues --- 0.03822 0.04413 0.05113 0.05367 0.05886 Eigenvalues --- 0.06336 0.06629 0.06675 0.06921 0.07229 Eigenvalues --- 0.08312 0.09354 0.10189 0.10535 0.13916 Eigenvalues --- 0.14320 0.15909 0.17311 0.34136 0.34951 Eigenvalues --- 0.35887 0.36942 0.38830 0.38932 0.39161 Eigenvalues --- 0.39200 0.39586 0.39685 0.39816 0.46093 Eigenvalues --- 0.51473 0.54374 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D1 D36 1 0.55888 -0.39336 -0.20878 0.16319 0.14659 R16 R5 R1 R13 D2 1 -0.14390 -0.14324 0.13881 0.13623 0.13265 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019458 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 -0.00004 0.00000 0.00000 0.00000 2.62534 R2 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R3 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R4 3.81819 0.00001 0.00000 -0.00012 -0.00012 3.81806 R5 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81782 -0.00002 0.00000 0.00025 0.00025 3.81806 R10 4.64280 0.00001 0.00000 0.00051 0.00051 4.64331 R11 4.97285 0.00001 0.00000 0.00032 0.00032 4.97317 R12 4.80964 0.00000 0.00000 0.00096 0.00096 4.81060 R13 2.62529 -0.00001 0.00000 0.00004 0.00004 2.62534 R14 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.62537 0.00002 0.00000 -0.00003 -0.00003 2.62534 R17 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.07729 -0.00002 0.00000 -0.00021 -0.00021 2.07707 A2 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A3 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A4 1.98640 0.00002 0.00000 0.00011 0.00011 1.98651 A5 1.68326 -0.00001 0.00000 -0.00010 -0.00010 1.68316 A6 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10314 A7 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A8 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A9 2.07718 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A10 2.07465 0.00000 0.00000 0.00009 0.00009 2.07474 A11 1.77755 0.00002 0.00000 0.00007 0.00007 1.77762 A12 1.98643 0.00001 0.00000 0.00009 0.00009 1.98651 A13 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A14 1.68336 -0.00001 0.00000 -0.00020 -0.00020 1.68316 A15 1.20137 0.00000 0.00000 -0.00021 -0.00021 1.20116 A16 1.21403 0.00000 0.00000 -0.00039 -0.00039 1.21363 A17 0.71014 0.00000 0.00000 -0.00011 -0.00011 0.71003 A18 1.77772 -0.00001 0.00000 -0.00010 -0.00010 1.77762 A19 1.75530 -0.00001 0.00000 -0.00002 -0.00002 1.75528 A20 1.68304 0.00000 0.00000 0.00012 0.00012 1.68316 A21 2.22246 -0.00001 0.00000 -0.00018 -0.00018 2.22228 A22 2.07695 0.00001 0.00000 0.00013 0.00013 2.07707 A23 2.07483 0.00000 0.00000 -0.00008 -0.00008 2.07474 A24 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A25 2.10318 -0.00001 0.00000 -0.00003 -0.00003 2.10314 A26 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A27 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A28 1.77766 -0.00001 0.00000 -0.00003 -0.00003 1.77762 A29 1.75542 0.00000 0.00000 -0.00014 -0.00014 1.75528 A30 1.68327 0.00000 0.00000 -0.00011 -0.00011 1.68316 A31 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A32 2.07468 0.00000 0.00000 0.00007 0.00007 2.07474 A33 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 D1 3.10221 0.00000 0.00000 0.00048 0.00048 3.10268 D2 0.31516 0.00000 0.00000 0.00041 0.00041 0.31556 D3 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D4 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 D5 1.19482 0.00000 0.00000 0.00005 0.00005 1.19487 D6 -1.59223 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D7 -2.29937 -0.00001 0.00000 -0.00019 -0.00019 -2.29956 D8 -1.53737 -0.00001 0.00000 -0.00021 -0.00021 -1.53758 D9 1.39983 0.00000 0.00000 0.00018 0.00018 1.40001 D10 2.16183 -0.00001 0.00000 0.00016 0.00016 2.16199 D11 -0.95922 -0.00001 0.00000 -0.00028 -0.00028 -0.95950 D12 -3.10416 -0.00002 0.00000 -0.00038 -0.00038 -3.10453 D13 1.15875 -0.00001 0.00000 -0.00035 -0.00035 1.15839 D14 1.15878 -0.00001 0.00000 -0.00039 -0.00039 1.15839 D15 -0.98615 -0.00001 0.00000 -0.00049 -0.00049 -0.98664 D16 -3.00643 0.00000 0.00000 -0.00047 -0.00047 -3.00690 D17 -3.10288 0.00000 0.00000 0.00019 0.00019 -3.10268 D18 0.62500 0.00000 0.00000 0.00003 0.00003 0.62503 D19 -1.19507 0.00000 0.00000 0.00020 0.00020 -1.19487 D20 -0.31583 0.00000 0.00000 0.00027 0.00027 -0.31556 D21 -2.87115 0.00000 0.00000 0.00011 0.00011 -2.87103 D22 1.59197 0.00000 0.00000 0.00027 0.00027 1.59224 D23 0.95966 0.00000 0.00000 -0.00016 -0.00016 0.95950 D24 3.10469 0.00001 0.00000 -0.00015 -0.00015 3.10453 D25 -1.15821 0.00000 0.00000 -0.00018 -0.00018 -1.15839 D26 3.10478 -0.00001 0.00000 -0.00025 -0.00025 3.10453 D27 -1.03337 0.00000 0.00000 -0.00025 -0.00025 -1.03362 D28 0.98692 -0.00001 0.00000 -0.00028 -0.00028 0.98664 D29 -1.15818 0.00000 0.00000 -0.00021 -0.00021 -1.15839 D30 0.98685 0.00000 0.00000 -0.00021 -0.00021 0.98664 D31 3.00714 0.00000 0.00000 -0.00024 -0.00024 3.00690 D32 1.19465 0.00000 0.00000 0.00022 0.00022 1.19487 D33 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D34 1.17447 -0.00001 0.00000 0.00034 0.00034 1.17482 D35 -1.61262 0.00000 0.00000 0.00032 0.00032 -1.61230 D36 3.10250 -0.00001 0.00000 0.00019 0.00019 3.10268 D37 0.31540 -0.00001 0.00000 0.00016 0.00016 0.31556 D38 -0.62520 0.00000 0.00000 0.00017 0.00017 -0.62503 D39 2.87089 0.00001 0.00000 0.00015 0.00015 2.87103 D40 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D41 -3.10285 0.00001 0.00000 0.00016 0.00016 -3.10268 D42 0.62517 0.00000 0.00000 -0.00014 -0.00014 0.62503 D43 1.59222 0.00000 0.00000 0.00003 0.00003 1.59224 D44 -0.31576 0.00000 0.00000 0.00019 0.00019 -0.31556 D45 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.609533D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,7) 1.076 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R10 R(4,9) 2.4569 -DE/DX = 0.0 ! ! R11 R(4,12) 2.6315 -DE/DX = 0.0 ! ! R12 R(4,13) 2.5452 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,12) 1.076 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0743 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R17 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(11,15) 1.076 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0199 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8796 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8462 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8122 -DE/DX = 0.0 ! ! A5 A(5,1,9) 96.4434 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.5057 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.1876 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.1895 -DE/DX = 0.0 ! ! A9 A(2,3,7) 119.0139 -DE/DX = 0.0 ! ! A10 A(2,3,8) 118.8687 -DE/DX = 0.0 ! ! A11 A(2,3,11) 101.8461 -DE/DX = 0.0 ! ! A12 A(7,3,8) 113.8139 -DE/DX = 0.0 ! ! A13 A(7,3,11) 100.5702 -DE/DX = 0.0 ! ! A14 A(8,3,11) 96.4496 -DE/DX = 0.0 ! ! A15 A(1,4,12) 68.8333 -DE/DX = 0.0 ! ! A16 A(1,4,13) 69.5586 -DE/DX = 0.0 ! ! A17 A(12,4,13) 40.688 -DE/DX = 0.0 ! ! A18 A(1,9,10) 101.8561 -DE/DX = 0.0 ! ! A19 A(1,9,12) 100.5713 -DE/DX = 0.0 ! ! A20 A(1,9,13) 96.4313 -DE/DX = 0.0 ! ! A21 A(4,9,10) 127.3377 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0002 -DE/DX = 0.0 ! ! A23 A(10,9,13) 118.8788 -DE/DX = 0.0 ! ! A24 A(12,9,13) 113.8215 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5031 -DE/DX = 0.0 ! ! A26 A(9,10,14) 118.1892 -DE/DX = 0.0 ! ! A27 A(11,10,14) 118.1911 -DE/DX = 0.0 ! ! A28 A(3,11,10) 101.8522 -DE/DX = 0.0 ! ! A29 A(3,11,15) 100.5784 -DE/DX = 0.0 ! ! A30 A(3,11,16) 96.4444 -DE/DX = 0.0 ! ! A31 A(10,11,15) 119.0041 -DE/DX = 0.0 ! ! A32 A(10,11,16) 118.8703 -DE/DX = 0.0 ! ! A33 A(15,11,16) 113.8171 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 177.7434 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 18.0572 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -35.8206 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 164.4932 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 68.4582 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -91.228 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) -131.7442 -DE/DX = 0.0 ! ! D8 D(2,1,4,13) -88.0846 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 80.2044 -DE/DX = 0.0 ! ! D10 D(5,1,4,13) 123.8639 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.9594 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) -177.8552 -DE/DX = 0.0 ! ! D13 D(2,1,9,13) 66.3913 -DE/DX = 0.0 ! ! D14 D(5,1,9,10) 66.3934 -DE/DX = 0.0 ! ! D15 D(5,1,9,12) -56.5024 -DE/DX = 0.0 ! ! D16 D(5,1,9,13) -172.2559 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -177.7817 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) 35.8097 -DE/DX = 0.0 ! ! D19 D(1,2,3,11) -68.4726 -DE/DX = 0.0 ! ! D20 D(6,2,3,7) -18.0959 -DE/DX = 0.0 ! ! D21 D(6,2,3,8) -164.5046 -DE/DX = 0.0 ! ! D22 D(6,2,3,11) 91.2132 -DE/DX = 0.0 ! ! D23 D(2,3,11,10) 54.9843 -DE/DX = 0.0 ! ! D24 D(2,3,11,15) 177.8856 -DE/DX = 0.0 ! ! D25 D(2,3,11,16) -66.3605 -DE/DX = 0.0 ! ! D26 D(7,3,11,10) 177.891 -DE/DX = 0.0 ! ! D27 D(7,3,11,15) -59.2078 -DE/DX = 0.0 ! ! D28 D(7,3,11,16) 56.5462 -DE/DX = 0.0 ! ! D29 D(8,3,11,10) -66.3589 -DE/DX = 0.0 ! ! D30 D(8,3,11,15) 56.5424 -DE/DX = 0.0 ! ! D31 D(8,3,11,16) 172.2963 -DE/DX = 0.0 ! ! D32 D(1,9,10,11) 68.4486 -DE/DX = 0.0 ! ! D33 D(1,9,10,14) -91.2402 -DE/DX = 0.0 ! ! D34 D(4,9,10,11) 67.2924 -DE/DX = 0.0 ! ! D35 D(4,9,10,14) -92.3964 -DE/DX = 0.0 ! ! D36 D(12,9,10,11) 177.7599 -DE/DX = 0.0 ! ! D37 D(12,9,10,14) 18.0711 -DE/DX = 0.0 ! ! D38 D(13,9,10,11) -35.8215 -DE/DX = 0.0 ! ! D39 D(13,9,10,14) 164.4897 -DE/DX = 0.0 ! ! D40 D(9,10,11,3) -68.461 -DE/DX = 0.0 ! ! D41 D(9,10,11,15) -177.78 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 35.8194 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) 91.2274 -DE/DX = 0.0 ! ! D44 D(14,10,11,15) -18.0916 -DE/DX = 0.0 ! ! D45 D(14,10,11,16) -164.4922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RHF|3-21G|C6H10|RAH113|02-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.5654691232,0.6370419576,0.0806410733|C,0.4 786906688,1.2104355319,-0.634211197|C,1.7402898259,0.6286307275,-0.628 7023413|H,-1.5231810317,1.1274281982,0.0895241798|H,-0.6259115371,-0.4 337629772,0.141759237|H,0.3988592255,2.2483456839,-0.9059268204|H,2.54 04028356,1.1123681587,-1.1612179906|H,1.8173044707,-0.4426830178,-0.60 97532552|C,0.0230652509,0.9402523241,1.9895940982|C,1.2847283914,0.358 7214319,1.9950921852|C,2.328687715,0.932248933,1.2800201239|H,-0.77682 41259,0.456079072,2.5220398269|H,-0.0543522021,2.0115489769,1.97066141 3|H,1.3647883374,-0.6791096519,2.2670290748|H,3.2865625083,0.442182817 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0.00000813,-0.00000316,-0.00000019,0.00000081,0.00000986,-0.00001301,0 .00000233,-0.00000276,0.00000146,-0.00000549,-0.00002473,-0.00000081,- 0.00003752,0.00002472,0.00000976,-0.00000083,-0.00000741,-0.00000268,0 .00001704,0.00001321,-0.00000723,0.00000003,-0.00000272,0.00001501,0.0 0000304,-0.00000222,0.00000111,0.00000169,-0.00000261,0.00000165,0.000 00696,-0.00000227,-0.00000229,0.00000508|||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" 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 Wed Dec 02 12:17:10 2015.