Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 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=2,140=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=1/1,2,3; 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 2.57779 0.13043 5.36514 H 3.04955 -0.17726 6.28153 C 1.41686 -0.52721 4.98065 H 0.90282 -0.26263 4.07556 C 3.16977 1.15913 4.64445 H 4.06803 1.63534 4.98508 H 0.99926 -1.3169 5.57366 H 2.74329 1.50796 3.72256 C 0.5129 2.28309 4.0217 H -0.03172 2.75799 3.22491 C -0.06463 1.17861 4.63378 H 0.433 0.66435 5.43461 C 1.74725 2.81485 4.37055 H 2.14987 3.67091 3.86585 H -1.02213 0.80638 4.32668 H 2.3354 2.38233 5.15823 Add virtual bond connecting atoms H12 and C3 Dist= 3.04D+00. Add virtual bond connecting atoms H12 and H4 Dist= 3.23D+00. Add virtual bond connecting atoms H16 and C5 Dist= 2.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.6106 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.7109 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(5,16) 1.5673 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 94.7203 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(7,3,12) 98.689 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 121.4197 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,5,16) 100.4332 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A13 A(6,5,16) 89.7262 calculate D2E/DX2 analytically ! ! A14 A(8,5,16) 79.4261 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(10,9,13) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 124.3054 calculate D2E/DX2 analytically ! ! A18 A(9,11,12) 121.1212 calculate D2E/DX2 analytically ! ! A19 A(9,11,15) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(12,11,15) 117.4591 calculate D2E/DX2 analytically ! ! A21 A(3,12,11) 115.2861 calculate D2E/DX2 analytically ! ! A22 A(4,12,11) 78.1321 calculate D2E/DX2 analytically ! ! A23 A(9,13,14) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(9,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(14,13,16) 117.4591 calculate D2E/DX2 analytically ! ! A26 A(5,16,13) 111.4336 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 103.1835 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) -180.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,12) -76.8165 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,16) -96.1302 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,16) 83.8698 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,11) 111.6146 calculate D2E/DX2 analytically ! ! D14 D(7,3,12,11) -125.5813 calculate D2E/DX2 analytically ! ! D15 D(1,5,16,13) -114.4823 calculate D2E/DX2 analytically ! ! D16 D(6,5,16,13) 123.5668 calculate D2E/DX2 analytically ! ! D17 D(8,5,16,13) 5.5339 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D20 D(13,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D21 D(13,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D22 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,13,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,13,14) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,11,12,3) -89.2148 calculate D2E/DX2 analytically ! ! D27 D(9,11,12,4) -94.9913 calculate D2E/DX2 analytically ! ! D28 D(15,11,12,3) 90.7852 calculate D2E/DX2 analytically ! ! D29 D(15,11,12,4) 85.0087 calculate D2E/DX2 analytically ! ! D30 D(9,13,16,5) 83.0183 calculate D2E/DX2 analytically ! ! D31 D(14,13,16,5) -96.9817 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 84 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 2.577791 0.130425 5.365137 2 1 0 3.049552 -0.177258 6.281534 3 6 0 1.416865 -0.527214 4.980650 4 1 0 0.902816 -0.262629 4.075560 5 6 0 3.169772 1.159130 4.644448 6 1 0 4.068025 1.635339 4.985085 7 1 0 0.999255 -1.316899 5.573665 8 1 0 2.743293 1.507958 3.722562 9 6 0 0.512901 2.283089 4.021699 10 1 0 -0.031719 2.757985 3.224910 11 6 0 -0.064630 1.178605 4.633779 12 1 0 0.433004 0.664346 5.434614 13 6 0 1.747245 2.814846 4.370548 14 1 0 2.149873 3.670907 3.865852 15 1 0 -1.022132 0.806382 4.326684 16 1 0 2.335395 2.382328 5.158233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.150126 3.079300 1.073983 0.000000 5 C 1.388549 2.116704 2.455497 2.735712 0.000000 6 H 2.151745 2.450220 3.421302 3.801062 1.072226 7 H 2.151745 2.450220 1.072226 1.834422 3.421302 8 H 2.150126 3.079300 2.735712 2.578166 1.073983 9 C 3.271476 4.194610 3.103955 2.575969 2.951282 10 H 4.277170 5.239545 3.996692 3.274305 3.849801 11 C 2.935295 3.775128 2.285819 1.823381 3.234478 12 H 2.211337 2.876090 1.610552 1.710858 2.891206 13 C 2.980794 3.781607 3.413318 3.204830 2.200000 14 H 3.868590 4.631772 4.405031 4.131808 2.820538 15 H 3.807197 4.622510 2.855671 2.216140 4.218704 16 H 2.274342 2.885013 3.056250 3.196915 1.567282 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 1.834422 3.801062 0.000000 9 C 3.739866 3.950323 2.380117 0.000000 10 H 4.600701 4.815001 3.083977 1.075644 0.000000 11 C 4.172632 2.871024 2.970391 1.388549 2.116704 12 H 3.789233 2.065262 2.996705 2.150126 3.079300 13 C 2.674866 4.367871 1.766339 1.388549 2.116704 14 H 3.012561 5.396180 2.247449 2.151745 2.450220 15 H 5.199073 3.185795 3.877576 2.151745 2.450220 16 H 1.894724 3.955014 1.729756 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 C 2.455497 2.735712 0.000000 14 H 3.421302 3.801062 1.072226 0.000000 15 H 1.072226 1.834422 3.421302 4.298778 0.000000 16 H 2.735712 2.578166 1.073983 1.834422 3.801062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592018 -0.202172 -0.170793 2 1 0 2.401894 -0.357970 -0.861327 3 6 0 1.320203 1.100132 0.226937 4 1 0 0.523715 1.315801 0.914348 5 6 0 0.887120 -1.316583 0.264263 6 1 0 1.137130 -2.303033 -0.073495 7 1 0 1.895318 1.927850 -0.138841 8 1 0 0.068996 -1.221646 0.953538 9 6 0 -1.644706 0.190732 0.097167 10 1 0 -2.580516 0.319187 0.611724 11 6 0 -0.911737 1.329376 -0.209936 12 1 0 0.029530 1.262082 -0.722702 13 6 0 -1.249087 -1.102829 -0.216287 14 1 0 -1.852422 -1.950290 0.043452 15 1 0 -1.261831 2.307710 0.054570 16 1 0 -0.324674 -1.291629 -0.729370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8598842 3.3283406 2.0880980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8435130069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724132. 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) = -231.437829704 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0001 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 canonical form, NReq=4700322. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.46D-02 1.49D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-03 2.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-05 1.88D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-07 1.24D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-09 8.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-11 7.64D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-14 4.35D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 303 with 51 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 (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 -- -11.18625 -11.18470 -11.17244 -11.17215 -11.16919 Alpha occ. eigenvalues -- -11.16142 -1.11551 -1.04698 -0.99036 -0.88005 Alpha occ. eigenvalues -- -0.81704 -0.72307 -0.67631 -0.65093 -0.63337 Alpha occ. eigenvalues -- -0.58931 -0.56043 -0.53896 -0.53364 -0.52590 Alpha occ. eigenvalues -- -0.41996 -0.33294 -0.22771 Alpha virt. eigenvalues -- 0.07254 0.18075 0.27260 0.27916 0.29699 Alpha virt. eigenvalues -- 0.33216 0.33691 0.35559 0.36458 0.37938 Alpha virt. eigenvalues -- 0.38309 0.40195 0.41294 0.49860 0.54266 Alpha virt. eigenvalues -- 0.56465 0.63174 0.81390 0.90451 0.91447 Alpha virt. eigenvalues -- 0.93737 1.00057 1.02670 1.04861 1.05495 Alpha virt. eigenvalues -- 1.05876 1.08059 1.13840 1.16779 1.19357 Alpha virt. eigenvalues -- 1.22106 1.23068 1.27895 1.30601 1.33564 Alpha virt. eigenvalues -- 1.33907 1.35479 1.38754 1.42512 1.43332 Alpha virt. eigenvalues -- 1.45795 1.60276 1.62137 1.65323 1.69013 Alpha virt. eigenvalues -- 1.80944 1.86281 1.98206 2.10580 2.11754 Alpha virt. eigenvalues -- 2.27606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297022 0.408544 0.434376 -0.045671 0.399921 -0.043618 2 H 0.408544 0.435280 -0.036533 0.001589 -0.038575 -0.001200 3 C 0.434376 -0.036533 5.547649 0.400159 -0.102841 0.002181 4 H -0.045671 0.001589 0.400159 0.430304 0.002511 0.000000 5 C 0.399921 -0.038575 -0.102841 0.002511 5.606479 0.387715 6 H -0.043618 -0.001200 0.002181 0.000000 0.387715 0.432708 7 H -0.044692 -0.001400 0.386945 -0.016712 0.002202 -0.000032 8 H -0.043272 0.001569 0.002237 0.001321 0.396119 -0.014827 9 C 0.005527 -0.000056 -0.013204 -0.005227 -0.027463 0.001008 10 H -0.000127 0.000000 -0.000135 -0.000231 -0.000114 -0.000005 11 C -0.034562 -0.000096 -0.023561 -0.034069 -0.005608 0.000035 12 H -0.026360 -0.000284 -0.052505 -0.036088 0.000004 -0.000018 13 C -0.030563 -0.000075 -0.002962 -0.000307 -0.006350 -0.007456 14 H 0.000716 -0.000001 0.000031 -0.000002 -0.001372 -0.000008 15 H 0.000821 -0.000002 -0.001075 0.001241 0.000071 0.000000 16 H -0.023053 -0.000299 0.000154 -0.000075 -0.052058 -0.002470 7 8 9 10 11 12 1 C -0.044692 -0.043272 0.005527 -0.000127 -0.034562 -0.026360 2 H -0.001400 0.001569 -0.000056 0.000000 -0.000096 -0.000284 3 C 0.386945 0.002237 -0.013204 -0.000135 -0.023561 -0.052505 4 H -0.016712 0.001321 -0.005227 -0.000231 -0.034069 -0.036088 5 C 0.002202 0.396119 -0.027463 -0.000114 -0.005608 0.000004 6 H -0.000032 -0.014827 0.001008 -0.000005 0.000035 -0.000018 7 H 0.432332 -0.000004 0.000409 -0.000001 -0.001571 -0.000080 8 H -0.000004 0.423516 -0.011804 -0.000281 -0.000158 -0.000058 9 C 0.000409 -0.011804 5.237177 0.406749 0.438524 -0.049453 10 H -0.000001 -0.000281 0.406749 0.441723 -0.037172 0.001712 11 C -0.001571 -0.000158 0.438524 -0.037172 5.515632 0.405228 12 H -0.000080 -0.000058 -0.049453 0.001712 0.405228 0.454484 13 C 0.000018 -0.034262 0.405400 -0.038977 -0.097826 0.002433 14 H 0.000000 0.001275 -0.044430 -0.001665 0.002183 -0.000018 15 H -0.000021 0.000005 -0.044194 -0.001778 0.388722 -0.019369 16 H -0.000003 -0.034889 -0.046170 0.001682 0.002660 0.001378 13 14 15 16 1 C -0.030563 0.000716 0.000821 -0.023053 2 H -0.000075 -0.000001 -0.000002 -0.000299 3 C -0.002962 0.000031 -0.001075 0.000154 4 H -0.000307 -0.000002 0.001241 -0.000075 5 C -0.006350 -0.001372 0.000071 -0.052058 6 H -0.007456 -0.000008 0.000000 -0.002470 7 H 0.000018 0.000000 -0.000021 -0.000003 8 H -0.034262 0.001275 0.000005 -0.034889 9 C 0.405400 -0.044430 -0.044194 -0.046170 10 H -0.038977 -0.001665 -0.001778 0.001682 11 C -0.097826 0.002183 0.388722 0.002660 12 H 0.002433 -0.000018 -0.019369 0.001378 13 C 5.554336 0.388341 0.002219 0.396850 14 H 0.388341 0.443416 -0.000032 -0.018019 15 H 0.002219 -0.000032 0.452112 -0.000024 16 H 0.396850 -0.018019 -0.000024 0.449205 Mulliken charges: 1 1 C -0.255009 2 H 0.231539 3 C -0.540918 4 H 0.301257 5 C -0.560639 6 H 0.245987 7 H 0.242608 8 H 0.313512 9 C -0.252793 10 H 0.228620 11 C -0.518360 12 H 0.318992 13 C -0.530818 14 H 0.229586 15 H 0.221304 16 H 0.325132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023470 3 C 0.002947 5 C -0.001140 9 C -0.024174 11 C 0.021936 13 C 0.023901 APT charges: 1 1 C -0.608833 2 H 0.587298 3 C -0.927441 4 H 0.299237 5 C -0.895908 6 H 0.583039 7 H 0.617464 8 H 0.305144 9 C -0.603752 10 H 0.607326 11 C -0.888425 12 H 0.311549 13 C -0.893019 14 H 0.616408 15 H 0.591648 16 H 0.298266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021535 3 C -0.010741 5 C -0.007725 9 C 0.003573 11 C 0.014773 13 C 0.021655 Electronic spatial extent (au): = 623.9845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2771 Y= -0.1303 Z= 0.2539 Tot= 0.3978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4802 YY= -34.7141 ZZ= -43.4643 XY= 1.0822 XZ= -5.8167 YZ= 0.8641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9274 YY= 4.8388 ZZ= -3.9114 XY= 1.0822 XZ= -5.8167 YZ= 0.8641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3983 YYY= -0.7297 ZZZ= 0.8887 XYY= 1.3449 XXY= 0.7825 XXZ= -1.0268 XZZ= 1.5217 YZZ= -0.0150 YYZ= 0.1263 XYZ= 0.3102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.5520 YYYY= -304.9812 ZZZZ= -71.9323 XXXY= 5.8055 XXXZ= -30.4861 YYYX= 2.5117 YYYZ= 4.1464 ZZZX= -9.3773 ZZZY= 1.4088 XXYY= -122.3724 XXZZ= -96.3201 YYZZ= -73.8023 XXYZ= 1.1477 YYXZ= -9.6871 ZZXY= 0.2302 N-N= 2.268435130069D+02 E-N=-9.913689213164D+02 KE= 2.314234693947D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.836 1.875 84.134 -0.339 0.880 31.198 Calling FoFJK, ICntrl= 100147 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 0.001579350 -0.020776503 -0.012074866 2 1 -0.002499905 0.002900549 0.001270787 3 6 0.042000102 -0.012149579 -0.018853830 4 1 0.025662137 -0.034455187 -0.017778103 5 6 0.011622815 -0.031244660 -0.020408751 6 1 0.000439720 -0.000419164 -0.001110032 7 1 -0.003857226 0.003854131 0.002769402 8 1 0.032057485 -0.034399491 -0.022550210 9 6 -0.005163974 -0.013611812 0.013268121 10 1 0.002315269 -0.002786685 -0.002868888 11 6 -0.016023740 0.043154285 0.010789888 12 1 -0.038710423 0.040606192 0.025536080 13 6 -0.027437900 0.022626086 0.017471192 14 1 0.006292012 -0.005812571 -0.005112180 15 1 0.002210566 -0.004306090 -0.003460543 16 1 -0.030486289 0.046820497 0.033111934 ------------------------------------------------------------------- Cartesian Forces: Max 0.046820497 RMS 0.021251780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090444583 RMS 0.017313599 Search for a saddle point. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06075 0.00664 0.01204 0.01282 0.01510 Eigenvalues --- 0.01740 0.01970 0.02366 0.02671 0.02892 Eigenvalues --- 0.03327 0.03496 0.03776 0.04579 0.05523 Eigenvalues --- 0.08300 0.08647 0.08901 0.09378 0.11101 Eigenvalues --- 0.12018 0.12218 0.13344 0.15266 0.15890 Eigenvalues --- 0.17222 0.19929 0.25137 0.32787 0.34222 Eigenvalues --- 0.37038 0.38695 0.38898 0.39106 0.40147 Eigenvalues --- 0.40346 0.40388 0.40424 0.40568 0.46670 Eigenvalues --- 0.47043 0.54763 Eigenvectors required to have negative eigenvalues: R6 A26 A14 R10 R7 1 -0.31993 0.30441 -0.26501 0.24119 0.21808 D3 A22 A21 R3 D12 1 -0.20129 -0.20123 -0.19674 -0.18797 -0.18614 RFO step: Lambda0=1.047619613D-03 Lambda=-8.45732460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.04027726 RMS(Int)= 0.00094244 Iteration 2 RMS(Cart)= 0.00106063 RMS(Int)= 0.00017828 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00017828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00084 0.00000 -0.00026 -0.00026 2.03241 R2 2.62398 -0.01717 0.00000 -0.00521 -0.00525 2.61873 R3 2.62398 -0.00423 0.00000 -0.01824 -0.01821 2.60576 R4 2.02953 -0.01225 0.00000 -0.01560 -0.01585 2.01368 R5 2.02621 0.00020 0.00000 0.00016 0.00016 2.02637 R6 3.04350 0.05049 0.00000 0.10723 0.10732 3.15082 R7 3.23305 0.04546 0.00000 0.16828 0.16839 3.40144 R8 2.02621 -0.00017 0.00000 0.00029 0.00029 2.02651 R9 2.02953 -0.00455 0.00000 -0.01107 -0.01107 2.01846 R10 2.96173 0.09044 0.00000 0.20561 0.20555 3.16729 R11 2.03267 -0.00028 0.00000 0.00065 0.00065 2.03332 R12 2.62398 -0.02024 0.00000 -0.00547 -0.00549 2.61849 R13 2.62398 -0.00226 0.00000 -0.01418 -0.01415 2.60983 R14 2.02953 0.00602 0.00000 -0.00914 -0.00919 2.02034 R15 2.02621 0.00051 0.00000 0.00030 0.00030 2.02651 R16 2.02621 0.00013 0.00000 0.00125 0.00125 2.02747 R17 2.02953 0.00828 0.00000 -0.01168 -0.01163 2.01791 A1 2.05682 0.00136 0.00000 -0.00070 -0.00074 2.05609 A2 2.05682 0.00129 0.00000 0.00629 0.00625 2.06308 A3 2.16954 -0.00264 0.00000 -0.00560 -0.00562 2.16392 A4 2.11396 0.00028 0.00000 0.00429 0.00391 2.11787 A5 2.11917 -0.00020 0.00000 0.00097 0.00096 2.12013 A6 1.65318 0.01009 0.00000 0.01489 0.01510 1.66828 A7 2.05005 -0.00009 0.00000 -0.00526 -0.00514 2.04491 A8 1.72245 -0.01541 0.00000 -0.04140 -0.04152 1.68092 A9 2.11917 0.00018 0.00000 -0.00022 -0.00042 2.11875 A10 2.11396 0.00141 0.00000 0.00049 0.00062 2.11458 A11 1.75289 -0.02306 0.00000 -0.02820 -0.02817 1.72472 A12 2.05005 -0.00159 0.00000 -0.00027 -0.00062 2.04943 A13 1.56602 0.00356 0.00000 0.00210 0.00210 1.56811 A14 1.38625 0.04244 0.00000 0.05461 0.05464 1.44089 A15 2.05682 -0.00026 0.00000 -0.00524 -0.00528 2.05154 A16 2.05682 -0.00058 0.00000 0.00052 0.00047 2.05729 A17 2.16954 0.00084 0.00000 0.00472 0.00479 2.17433 A18 2.11396 -0.00494 0.00000 -0.00061 -0.00069 2.11327 A19 2.11917 0.00332 0.00000 0.00214 0.00208 2.12125 A20 2.05005 0.00162 0.00000 -0.00154 -0.00160 2.04845 A21 2.01212 0.02811 0.00000 -0.01883 -0.01830 1.99382 A22 1.36366 0.04207 0.00000 0.01772 0.01710 1.38076 A23 2.11917 0.00096 0.00000 -0.00563 -0.00586 2.11331 A24 2.11396 0.00287 0.00000 0.00367 0.00366 2.11763 A25 2.05005 -0.00383 0.00000 0.00196 0.00173 2.05178 A26 1.94488 0.02508 0.00000 -0.00262 -0.00247 1.94241 D1 3.14159 -0.00221 0.00000 0.01760 0.01762 -3.12397 D2 0.00000 -0.00290 0.00000 -0.00799 -0.00801 -0.00801 D3 1.80089 -0.01481 0.00000 -0.04756 -0.04760 1.75329 D4 0.00000 0.00093 0.00000 0.03335 0.03332 0.03332 D5 -3.14159 0.00024 0.00000 0.00776 0.00769 -3.13390 D6 -1.34070 -0.01167 0.00000 -0.03181 -0.03190 -1.37261 D7 0.00000 0.00100 0.00000 0.00476 0.00477 0.00477 D8 3.14159 -0.02514 0.00000 -0.02744 -0.02744 3.11415 D9 -1.67779 0.01132 0.00000 0.02018 0.02013 -1.65766 D10 -3.14159 -0.00214 0.00000 -0.01100 -0.01099 3.13060 D11 0.00000 -0.02828 0.00000 -0.04319 -0.04320 -0.04320 D12 1.46380 0.00818 0.00000 0.00443 0.00437 1.46817 D13 1.94804 -0.00072 0.00000 -0.00121 -0.00101 1.94703 D14 -2.19181 -0.00158 0.00000 -0.00486 -0.00475 -2.19656 D15 -1.99809 -0.00183 0.00000 0.00217 0.00230 -1.99579 D16 2.15665 -0.00026 0.00000 0.00502 0.00517 2.16182 D17 0.09658 0.00657 0.00000 0.01147 0.01099 0.10758 D18 3.14159 -0.00080 0.00000 -0.01307 -0.01317 3.12842 D19 0.00000 0.00169 0.00000 0.00967 0.00961 0.00961 D20 0.00000 0.00354 0.00000 -0.00588 -0.00603 -0.00603 D21 3.14159 0.00603 0.00000 0.01685 0.01675 -3.12485 D22 0.00000 -0.00196 0.00000 -0.00693 -0.00695 -0.00695 D23 3.14159 0.01114 0.00000 0.02692 0.02678 -3.11481 D24 3.14159 -0.00630 0.00000 -0.01412 -0.01411 3.12749 D25 0.00000 0.00680 0.00000 0.01974 0.01962 0.01962 D26 -1.55709 -0.00078 0.00000 0.00503 0.00531 -1.55178 D27 -1.65791 0.00303 0.00000 0.01043 0.00996 -1.64795 D28 1.58450 -0.00317 0.00000 -0.01684 -0.01655 1.56795 D29 1.48368 0.00064 0.00000 -0.01144 -0.01190 1.47178 D30 1.44894 -0.00376 0.00000 -0.01276 -0.01279 1.43615 D31 -1.69265 0.00883 0.00000 0.01980 0.01978 -1.67287 Item Value Threshold Converged? Maximum Force 0.090445 0.000450 NO RMS Force 0.017314 0.000300 NO Maximum Displacement 0.148987 0.001800 NO RMS Displacement 0.041050 0.001200 NO Predicted change in Energy=-3.469639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595701 0.120397 5.359998 2 1 0 3.043576 -0.169355 6.293893 3 6 0 1.432449 -0.525690 4.972979 4 1 0 0.950262 -0.294368 4.051309 5 6 0 3.200798 1.121469 4.629854 6 1 0 4.096342 1.600631 4.973956 7 1 0 0.992162 -1.295179 5.576205 8 1 0 2.810374 1.429118 3.684437 9 6 0 0.494044 2.300636 4.035887 10 1 0 -0.040442 2.757230 3.221271 11 6 0 -0.085389 1.199204 4.645079 12 1 0 0.402062 0.694587 5.451783 13 6 0 1.710628 2.846004 4.396209 14 1 0 2.113306 3.693836 3.876475 15 1 0 -1.027195 0.806530 4.315208 16 1 0 2.298630 2.422291 5.180418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075504 0.000000 3 C 1.385773 2.113651 0.000000 4 H 2.142934 3.070305 1.065594 0.000000 5 C 1.378911 2.111864 2.440886 2.721070 0.000000 6 H 2.142906 2.446099 3.408456 3.786835 1.072381 7 H 2.149869 2.447623 1.072309 1.824468 3.407908 8 H 2.136899 3.069000 2.716670 2.562229 1.068126 9 C 3.305098 4.207085 3.121998 2.634847 3.011603 10 H 4.298405 5.245672 4.001932 3.314017 3.894286 11 C 2.977109 3.792356 2.320908 1.912039 3.287142 12 H 2.269399 2.903987 1.667341 1.799967 2.948002 13 C 3.023438 3.803991 3.431964 3.249470 2.291118 14 H 3.899104 4.651189 4.412516 4.158006 2.892628 15 H 3.832458 4.630197 2.873556 2.278586 4.251366 16 H 2.327921 2.917431 3.079593 3.236235 1.676057 6 7 8 9 10 6 H 0.000000 7 H 4.287698 0.000000 8 H 1.829204 3.782390 0.000000 9 C 3.787681 3.943424 2.499690 0.000000 10 H 4.639246 4.799375 3.178924 1.075989 0.000000 11 C 4.213808 2.872292 3.059598 1.385644 2.111088 12 H 3.833658 2.079151 3.076201 2.143039 3.070096 13 C 2.752522 4.365546 1.929671 1.381063 2.110594 14 H 3.085190 5.388536 2.377338 2.142062 2.438269 15 H 5.226392 3.175704 3.938581 2.150474 2.444506 16 H 1.987340 3.960188 1.867146 2.140393 3.069478 11 12 13 14 15 11 C 0.000000 12 H 1.069120 0.000000 13 C 2.449401 2.730417 0.000000 14 H 3.412946 3.795451 1.072889 0.000000 15 H 1.072383 1.829511 3.414922 4.288563 0.000000 16 H 2.732412 2.579839 1.067831 1.830694 3.797417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613272 -0.151847 -0.183942 2 1 0 2.395240 -0.265690 -0.913515 3 6 0 1.289983 1.133101 0.221962 4 1 0 0.535513 1.310042 0.953369 5 6 0 0.981873 -1.287629 0.277286 6 1 0 1.259429 -2.262426 -0.073049 7 1 0 1.803514 1.989534 -0.168748 8 1 0 0.216279 -1.231349 1.019977 9 6 0 -1.666368 0.136292 0.106934 10 1 0 -2.583919 0.230034 0.661069 11 6 0 -0.984902 1.301487 -0.206010 12 1 0 -0.061595 1.273290 -0.744274 13 6 0 -1.245798 -1.133800 -0.235589 14 1 0 -1.812222 -1.999966 0.047275 15 1 0 -1.349108 2.263216 0.098024 16 1 0 -0.331494 -1.292316 -0.763969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8515818 3.2185395 2.0542294 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 225.4025608320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.001471 -0.004381 -0.017828 Ang= -2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724073. 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) = -231.472795844 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0004 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 0.002880168 -0.017138385 -0.008641796 2 1 -0.002040549 0.002679560 0.001267040 3 6 0.029841847 -0.009638830 -0.013954516 4 1 0.019412556 -0.027202734 -0.018744831 5 6 0.008222467 -0.020510761 -0.016839418 6 1 0.000365644 -0.000356460 -0.000781713 7 1 -0.002774560 0.003008993 0.002117838 8 1 0.022532037 -0.024051327 -0.015543973 9 6 -0.003860029 -0.009121601 0.007439694 10 1 0.001820459 -0.001995135 -0.002141662 11 6 -0.011453073 0.029159174 0.009129744 12 1 -0.031798987 0.032975022 0.025517936 13 6 -0.016284259 0.013800278 0.011696849 14 1 0.004494907 -0.004510602 -0.003880349 15 1 0.002216757 -0.003549812 -0.003123794 16 1 -0.023575385 0.036452619 0.026482954 ------------------------------------------------------------------- Cartesian Forces: Max 0.036452619 RMS 0.016072002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064880017 RMS 0.012195759 Search for a saddle point. Step number 2 out of a maximum of 84 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 --- -0.05978 0.00661 0.01179 0.01280 0.01510 Eigenvalues --- 0.01738 0.01960 0.02363 0.02659 0.02868 Eigenvalues --- 0.03345 0.03495 0.03796 0.04525 0.05569 Eigenvalues --- 0.08279 0.08646 0.08890 0.09405 0.11087 Eigenvalues --- 0.12012 0.12211 0.13345 0.15266 0.15888 Eigenvalues --- 0.17220 0.19866 0.24414 0.32594 0.34195 Eigenvalues --- 0.36934 0.38611 0.38897 0.39106 0.39947 Eigenvalues --- 0.40345 0.40361 0.40423 0.40526 0.46656 Eigenvalues --- 0.47038 0.54757 Eigenvectors required to have negative eigenvalues: R6 A26 A14 R10 D3 1 -0.33273 0.31349 -0.27085 0.21969 -0.19711 A22 A21 R3 R7 D12 1 -0.19386 -0.18939 -0.18864 0.18783 -0.18653 RFO step: Lambda0=1.346410254D-03 Lambda=-5.86085076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03506140 RMS(Int)= 0.00054827 Iteration 2 RMS(Cart)= 0.00058850 RMS(Int)= 0.00016153 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 -0.00047 0.00000 0.00011 0.00011 2.03252 R2 2.61873 -0.01069 0.00000 0.00179 0.00181 2.62054 R3 2.60576 -0.00115 0.00000 -0.01544 -0.01547 2.59030 R4 2.01368 -0.00739 0.00000 -0.00981 -0.00986 2.00382 R5 2.02637 0.00017 0.00000 0.00009 0.00009 2.02646 R6 3.15082 0.03793 0.00000 0.09630 0.09661 3.24743 R7 3.40144 0.03765 0.00000 0.18919 0.18902 3.59046 R8 2.02651 -0.00010 0.00000 0.00029 0.00029 2.02679 R9 2.01846 -0.00141 0.00000 -0.00456 -0.00456 2.01390 R10 3.16729 0.06488 0.00000 0.19090 0.19081 3.35810 R11 2.03332 -0.00013 0.00000 0.00032 0.00032 2.03365 R12 2.61849 -0.01262 0.00000 0.00098 0.00102 2.61951 R13 2.60983 -0.00033 0.00000 -0.01245 -0.01247 2.59736 R14 2.02034 0.00314 0.00000 -0.01063 -0.01057 2.00977 R15 2.02651 0.00031 0.00000 0.00013 0.00013 2.02664 R16 2.02747 0.00000 0.00000 0.00074 0.00074 2.02820 R17 2.01791 0.00467 0.00000 -0.01117 -0.01123 2.00668 A1 2.05609 0.00073 0.00000 -0.00268 -0.00274 2.05334 A2 2.06308 0.00060 0.00000 0.00420 0.00413 2.06721 A3 2.16392 -0.00137 0.00000 -0.00174 -0.00175 2.16217 A4 2.11787 0.00019 0.00000 0.00490 0.00449 2.12236 A5 2.12013 0.00008 0.00000 -0.00056 -0.00075 2.11939 A6 1.66828 0.00675 0.00000 0.01014 0.01037 1.67865 A7 2.04491 -0.00030 0.00000 -0.00508 -0.00499 2.03992 A8 1.68092 -0.01100 0.00000 -0.04256 -0.04275 1.63818 A9 2.11875 -0.00018 0.00000 0.00006 -0.00003 2.11872 A10 2.11458 0.00109 0.00000 0.00106 0.00114 2.11572 A11 1.72472 -0.01566 0.00000 -0.02556 -0.02558 1.69913 A12 2.04943 -0.00139 0.00000 -0.00171 -0.00191 2.04751 A13 1.56811 0.00195 0.00000 0.00056 0.00051 1.56862 A14 1.44089 0.02990 0.00000 0.04513 0.04522 1.48611 A15 2.05154 -0.00012 0.00000 -0.00448 -0.00454 2.04700 A16 2.05729 -0.00057 0.00000 0.00134 0.00128 2.05858 A17 2.17433 0.00068 0.00000 0.00310 0.00319 2.17752 A18 2.11327 -0.00344 0.00000 0.00381 0.00394 2.11721 A19 2.12125 0.00216 0.00000 -0.00145 -0.00159 2.11966 A20 2.04845 0.00123 0.00000 -0.00274 -0.00289 2.04556 A21 1.99382 0.01564 0.00000 -0.04612 -0.04576 1.94806 A22 1.38076 0.02526 0.00000 -0.01163 -0.01203 1.36873 A23 2.11331 0.00012 0.00000 -0.00568 -0.00573 2.10758 A24 2.11763 0.00252 0.00000 0.00319 0.00314 2.12076 A25 2.05178 -0.00288 0.00000 0.00193 0.00187 2.05365 A26 1.94241 0.01188 0.00000 -0.02395 -0.02386 1.91855 D1 -3.12397 -0.00054 0.00000 0.02505 0.02527 -3.09870 D2 -0.00801 -0.00214 0.00000 -0.01014 -0.01017 -0.01817 D3 1.75329 -0.01090 0.00000 -0.05451 -0.05461 1.69868 D4 0.03332 0.00218 0.00000 0.04248 0.04262 0.07594 D5 -3.13390 0.00058 0.00000 0.00729 0.00719 -3.12671 D6 -1.37261 -0.00819 0.00000 -0.03708 -0.03725 -1.40986 D7 0.00477 0.00123 0.00000 0.00385 0.00387 0.00864 D8 3.11415 -0.01714 0.00000 -0.01870 -0.01867 3.09548 D9 -1.65766 0.00878 0.00000 0.01920 0.01924 -1.63842 D10 3.13060 -0.00149 0.00000 -0.01370 -0.01367 3.11693 D11 -0.04320 -0.01986 0.00000 -0.03625 -0.03621 -0.07941 D12 1.46817 0.00605 0.00000 0.00165 0.00170 1.46988 D13 1.94703 -0.00115 0.00000 0.00155 0.00186 1.94889 D14 -2.19656 -0.00182 0.00000 -0.00501 -0.00476 -2.20132 D15 -1.99579 -0.00131 0.00000 0.00664 0.00685 -1.98894 D16 2.16182 -0.00002 0.00000 0.00886 0.00898 2.17079 D17 0.10758 0.00382 0.00000 0.01390 0.01363 0.12121 D18 3.12842 -0.00191 0.00000 -0.00996 -0.01002 3.11841 D19 0.00961 0.00141 0.00000 0.01007 0.01000 0.01961 D20 -0.00603 0.00111 0.00000 -0.00269 -0.00282 -0.00885 D21 -3.12485 0.00443 0.00000 0.01734 0.01720 -3.10764 D22 -0.00695 -0.00162 0.00000 -0.00080 -0.00081 -0.00776 D23 -3.11481 0.00729 0.00000 0.01931 0.01919 -3.09562 D24 3.12749 -0.00465 0.00000 -0.00811 -0.00807 3.11942 D25 0.01962 0.00426 0.00000 0.01200 0.01193 0.03155 D26 -1.55178 0.00069 0.00000 0.00357 0.00380 -1.54798 D27 -1.64795 0.00236 0.00000 0.00706 0.00659 -1.64136 D28 1.56795 -0.00248 0.00000 -0.01564 -0.01540 1.55256 D29 1.47178 -0.00081 0.00000 -0.01215 -0.01260 1.45918 D30 1.43615 -0.00194 0.00000 -0.00516 -0.00510 1.43105 D31 -1.67287 0.00661 0.00000 0.01442 0.01445 -1.65842 Item Value Threshold Converged? Maximum Force 0.064880 0.000450 NO RMS Force 0.012196 0.000300 NO Maximum Displacement 0.106936 0.001800 NO RMS Displacement 0.035133 0.001200 NO Predicted change in Energy=-2.341910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607444 0.115209 5.348441 2 1 0 3.033703 -0.163135 6.295893 3 6 0 1.436295 -0.517107 4.959072 4 1 0 0.983259 -0.318998 4.021041 5 6 0 3.227024 1.094451 4.616254 6 1 0 4.120745 1.572910 4.966493 7 1 0 0.977479 -1.269768 5.569756 8 1 0 2.866963 1.375617 3.653424 9 6 0 0.485073 2.307060 4.048438 10 1 0 -0.036206 2.736692 3.210700 11 6 0 -0.098467 1.211896 4.666179 12 1 0 0.371617 0.724519 5.486282 13 6 0 1.683449 2.869245 4.418566 14 1 0 2.086327 3.706257 3.880954 15 1 0 -1.022371 0.797009 4.313438 16 1 0 2.264971 2.465482 5.210030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075564 0.000000 3 C 1.386730 2.112841 0.000000 4 H 2.142080 3.066524 1.060374 0.000000 5 C 1.370727 2.107150 2.433383 2.717830 0.000000 6 H 2.135617 2.441888 3.402131 3.783783 1.072533 7 H 2.150332 2.445398 1.072355 1.817282 3.399875 8 H 2.128159 3.062385 2.708123 2.560313 1.065711 9 C 3.316425 4.201003 3.116086 2.673035 3.051414 10 H 4.293133 5.229890 3.976465 3.321626 3.914231 11 C 2.998359 3.789085 2.330393 1.982415 3.327938 12 H 2.321460 2.920633 1.718465 1.899991 3.007848 13 C 3.050106 3.813511 3.438111 3.288341 2.360423 14 H 3.914167 4.658502 4.407004 4.176010 2.943363 15 H 3.835575 4.615597 2.861605 2.313767 4.270542 16 H 2.379123 2.946128 3.105723 3.287827 1.777032 6 7 8 9 10 6 H 0.000000 7 H 4.280756 0.000000 8 H 1.826210 3.773664 0.000000 9 C 3.820983 3.917980 2.587860 0.000000 10 H 4.660197 4.758615 3.236806 1.076160 0.000000 11 C 4.245264 2.851801 3.137873 1.386184 2.108861 12 H 3.878906 2.085957 3.163865 2.141192 3.064871 13 C 2.814448 4.353741 2.053550 1.374465 2.105641 14 H 3.141404 5.370514 2.468410 2.133030 2.427847 15 H 5.242151 3.138359 3.987144 2.150085 2.439451 16 H 2.073618 3.967257 1.993294 2.131298 3.060439 11 12 13 14 15 11 C 0.000000 12 H 1.063525 0.000000 13 C 2.446087 2.731441 0.000000 14 H 3.407600 3.795796 1.073279 0.000000 15 H 1.072454 1.823190 3.409791 4.279576 0.000000 16 H 2.730034 2.586901 1.061888 1.826986 3.793981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622463 -0.115914 -0.192046 2 1 0 2.378917 -0.195585 -0.952484 3 6 0 1.256468 1.156358 0.220739 4 1 0 0.545561 1.306951 0.992961 5 6 0 1.051798 -1.267569 0.284321 6 1 0 1.350587 -2.231174 -0.079709 7 1 0 1.720513 2.032178 -0.188585 8 1 0 0.328540 -1.243082 1.066650 9 6 0 -1.672385 0.097298 0.119709 10 1 0 -2.563118 0.169218 0.719327 11 6 0 -1.030518 1.281066 -0.209236 12 1 0 -0.133906 1.283093 -0.781221 13 6 0 -1.244489 -1.155295 -0.250522 14 1 0 -1.781494 -2.032032 0.057511 15 1 0 -1.394948 2.229357 0.134409 16 1 0 -0.350662 -1.294586 -0.806649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8306706 3.1601614 2.0378243 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 224.4988051286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.001337 -0.003714 -0.012665 Ang= -1.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724028. 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) = -231.496723989 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0006 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 0.002274765 -0.014617126 -0.005877706 2 1 -0.001707647 0.002575850 0.001222182 3 6 0.020855137 -0.006723961 -0.011213981 4 1 0.015305538 -0.022330247 -0.019151488 5 6 0.006533162 -0.013268548 -0.014276776 6 1 0.000289540 -0.000295650 -0.000561034 7 1 -0.001794198 0.002217224 0.001663579 8 1 0.016336263 -0.017336202 -0.011746028 9 6 -0.003783465 -0.006078427 0.004862952 10 1 0.001433565 -0.001326282 -0.001479426 11 6 -0.007212007 0.018811875 0.005482873 12 1 -0.026174125 0.027506136 0.027038719 13 6 -0.009906419 0.008179812 0.005257207 14 1 0.003355777 -0.003323698 -0.002412965 15 1 0.001913319 -0.002689681 -0.002476853 16 1 -0.017719207 0.028698927 0.023668744 ------------------------------------------------------------------- Cartesian Forces: Max 0.028698927 RMS 0.012694026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047778088 RMS 0.008957499 Search for a saddle point. Step number 3 out of a maximum of 84 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 --- -0.05868 0.00652 0.01062 0.01276 0.01509 Eigenvalues --- 0.01731 0.01886 0.02358 0.02629 0.02805 Eigenvalues --- 0.03342 0.03476 0.03753 0.04288 0.05580 Eigenvalues --- 0.08207 0.08641 0.08853 0.09411 0.11038 Eigenvalues --- 0.11998 0.12194 0.13338 0.15259 0.15881 Eigenvalues --- 0.17181 0.19747 0.23797 0.32430 0.34138 Eigenvalues --- 0.36803 0.38534 0.38896 0.39106 0.39727 Eigenvalues --- 0.40341 0.40351 0.40422 0.40512 0.46648 Eigenvalues --- 0.47029 0.54738 Eigenvectors required to have negative eigenvalues: R6 A26 A14 R10 D3 1 0.34655 -0.32535 0.27875 -0.19466 0.19091 R3 D30 D12 A22 R2 1 0.18966 0.18921 0.18845 0.18175 -0.17886 RFO step: Lambda0=1.544662362D-03 Lambda=-4.62213833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.03395582 RMS(Int)= 0.00061959 Iteration 2 RMS(Cart)= 0.00083990 RMS(Int)= 0.00019233 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00019233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 -0.00027 0.00000 0.00022 0.00022 2.03274 R2 2.62054 -0.00690 0.00000 0.00619 0.00623 2.62677 R3 2.59030 0.00120 0.00000 -0.01171 -0.01176 2.57854 R4 2.00382 -0.00436 0.00000 -0.00577 -0.00563 1.99819 R5 2.02646 0.00016 0.00000 0.00002 0.00002 2.02648 R6 3.24743 0.02856 0.00000 0.08095 0.08149 3.32892 R7 3.59046 0.03201 0.00000 0.20241 0.20198 3.79245 R8 2.02679 -0.00007 0.00000 0.00027 0.00027 2.02706 R9 2.01390 0.00052 0.00000 0.00043 0.00043 2.01433 R10 3.35810 0.04778 0.00000 0.17322 0.17308 3.53118 R11 2.03365 -0.00007 0.00000 0.00015 0.00015 2.03380 R12 2.61951 -0.00806 0.00000 0.00549 0.00555 2.62506 R13 2.59736 0.00083 0.00000 -0.01128 -0.01132 2.58604 R14 2.00977 0.00190 0.00000 -0.01031 -0.01020 1.99957 R15 2.02664 0.00021 0.00000 -0.00006 -0.00006 2.02658 R16 2.02820 -0.00012 0.00000 0.00007 0.00007 2.02827 R17 2.00668 0.00394 0.00000 -0.00538 -0.00550 2.00118 A1 2.05334 0.00034 0.00000 -0.00283 -0.00286 2.05048 A2 2.06721 0.00001 0.00000 0.00202 0.00198 2.06920 A3 2.16217 -0.00041 0.00000 0.00037 0.00034 2.16252 A4 2.12236 0.00014 0.00000 0.00425 0.00367 2.12603 A5 2.11939 -0.00001 0.00000 -0.00266 -0.00299 2.11640 A6 1.67865 0.00438 0.00000 0.00464 0.00479 1.68344 A7 2.03992 -0.00026 0.00000 -0.00383 -0.00379 2.03613 A8 1.63818 -0.00809 0.00000 -0.04229 -0.04256 1.59561 A9 2.11872 -0.00024 0.00000 0.00033 0.00029 2.11900 A10 2.11572 0.00084 0.00000 0.00156 0.00162 2.11735 A11 1.69913 -0.01134 0.00000 -0.02659 -0.02667 1.67246 A12 2.04751 -0.00120 0.00000 -0.00274 -0.00291 2.04461 A13 1.56862 0.00096 0.00000 0.00007 0.00004 1.56866 A14 1.48611 0.02220 0.00000 0.04364 0.04376 1.52987 A15 2.04700 0.00001 0.00000 -0.00401 -0.00405 2.04295 A16 2.05858 -0.00062 0.00000 0.00116 0.00113 2.05970 A17 2.17752 0.00058 0.00000 0.00276 0.00282 2.18034 A18 2.11721 -0.00217 0.00000 0.00668 0.00691 2.12412 A19 2.11966 0.00123 0.00000 -0.00337 -0.00348 2.11618 A20 2.04556 0.00083 0.00000 -0.00354 -0.00367 2.04189 A21 1.94806 0.00749 0.00000 -0.06815 -0.06798 1.88008 A22 1.36873 0.01435 0.00000 -0.03540 -0.03550 1.33323 A23 2.10758 0.00023 0.00000 -0.00117 -0.00112 2.10646 A24 2.12076 0.00189 0.00000 0.00085 0.00074 2.12150 A25 2.05365 -0.00237 0.00000 0.00006 0.00011 2.05376 A26 1.91855 0.00391 0.00000 -0.03704 -0.03705 1.88151 D1 -3.09870 0.00069 0.00000 0.03164 0.03199 -3.06671 D2 -0.01817 -0.00177 0.00000 -0.01351 -0.01357 -0.03175 D3 1.69868 -0.00862 0.00000 -0.06137 -0.06159 1.63709 D4 0.07594 0.00289 0.00000 0.04735 0.04763 0.12357 D5 -3.12671 0.00043 0.00000 0.00220 0.00207 -3.12465 D6 -1.40986 -0.00642 0.00000 -0.04566 -0.04595 -1.45581 D7 0.00864 0.00123 0.00000 0.00337 0.00337 0.01200 D8 3.09548 -0.01215 0.00000 -0.01566 -0.01563 3.07985 D9 -1.63842 0.00719 0.00000 0.01976 0.01981 -1.61861 D10 3.11693 -0.00099 0.00000 -0.01255 -0.01251 3.10442 D11 -0.07941 -0.01437 0.00000 -0.03157 -0.03151 -0.11092 D12 1.46988 0.00498 0.00000 0.00385 0.00393 1.47380 D13 1.94889 -0.00100 0.00000 0.00688 0.00721 1.95610 D14 -2.20132 -0.00174 0.00000 -0.00235 -0.00201 -2.20333 D15 -1.98894 -0.00078 0.00000 0.00976 0.01006 -1.97888 D16 2.17079 0.00020 0.00000 0.01147 0.01160 2.18239 D17 0.12121 0.00253 0.00000 0.01626 0.01604 0.13725 D18 3.11841 -0.00183 0.00000 -0.00011 -0.00017 3.11823 D19 0.01961 0.00105 0.00000 0.00642 0.00632 0.02594 D20 -0.00885 0.00032 0.00000 0.00704 0.00689 -0.00197 D21 -3.10764 0.00320 0.00000 0.01357 0.01338 -3.09426 D22 -0.00776 -0.00102 0.00000 0.00575 0.00571 -0.00204 D23 -3.09562 0.00461 0.00000 0.01159 0.01147 -3.08415 D24 3.11942 -0.00318 0.00000 -0.00148 -0.00145 3.11797 D25 0.03155 0.00245 0.00000 0.00436 0.00431 0.03586 D26 -1.54798 0.00091 0.00000 -0.00401 -0.00382 -1.55181 D27 -1.64136 0.00157 0.00000 -0.00047 -0.00099 -1.64235 D28 1.55256 -0.00184 0.00000 -0.01028 -0.01007 1.54249 D29 1.45918 -0.00118 0.00000 -0.00674 -0.00724 1.45194 D30 1.43105 -0.00052 0.00000 -0.00010 -0.00003 1.43102 D31 -1.65842 0.00487 0.00000 0.00561 0.00560 -1.65282 Item Value Threshold Converged? Maximum Force 0.047778 0.000450 NO RMS Force 0.008957 0.000300 NO Maximum Displacement 0.098183 0.001800 NO RMS Displacement 0.034245 0.001200 NO Predicted change in Energy=-1.744638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611244 0.116126 5.333821 2 1 0 3.016252 -0.153254 6.293242 3 6 0 1.429721 -0.501206 4.940027 4 1 0 1.007241 -0.338171 3.984510 5 6 0 3.249261 1.075279 4.602498 6 1 0 4.142170 1.549696 4.960653 7 1 0 0.955750 -1.240029 5.556033 8 1 0 2.918919 1.336559 3.623300 9 6 0 0.483713 2.304271 4.060276 10 1 0 -0.024215 2.702342 3.198973 11 6 0 -0.103078 1.215415 4.692516 12 1 0 0.343937 0.752974 5.532729 13 6 0 1.663462 2.886625 4.436813 14 1 0 2.066585 3.714188 3.884879 15 1 0 -1.009229 0.778353 4.321095 16 1 0 2.235575 2.508171 5.243595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075679 0.000000 3 C 1.390026 2.114082 0.000000 4 H 2.144727 3.066034 1.057394 0.000000 5 C 1.364504 2.102904 2.431040 2.721470 0.000000 6 H 2.130284 2.437935 3.400589 3.787437 1.072676 7 H 2.151557 2.443404 1.072367 1.812646 3.395596 8 H 2.123677 3.059021 2.707187 2.567042 1.065937 9 C 3.307006 4.176042 3.088624 2.694870 3.074522 10 H 4.265177 5.193589 3.925292 3.305403 3.915719 11 C 2.997875 3.763748 2.314632 2.036592 3.356474 12 H 2.363434 2.922481 1.761587 2.006876 3.067591 13 C 3.062446 3.810149 3.432966 3.321823 2.413127 14 H 3.916904 4.653944 4.391866 4.189720 2.979520 15 H 3.817328 4.578401 2.822911 2.329392 4.278094 16 H 2.423044 2.965535 3.130160 3.346007 1.868621 6 7 8 9 10 6 H 0.000000 7 H 4.276718 0.000000 8 H 1.824906 3.772041 0.000000 9 C 3.842443 3.875844 2.656623 0.000000 10 H 4.668069 4.696632 3.272224 1.076241 0.000000 11 C 4.266822 2.809979 3.207860 1.389121 2.108990 12 H 3.922832 2.084926 3.258377 2.143404 3.063003 13 C 2.864573 4.333910 2.154224 1.368475 2.101062 14 H 3.185964 5.345183 2.539295 2.126997 2.421930 15 H 5.247944 3.075725 4.028506 2.150658 2.435394 16 H 2.152634 3.972980 2.113052 2.123874 3.053659 11 12 13 14 15 11 C 0.000000 12 H 1.058127 0.000000 13 C 2.445197 2.737634 0.000000 14 H 3.406403 3.801542 1.073314 0.000000 15 H 1.072421 1.816524 3.406094 4.274348 0.000000 16 H 2.728407 2.596654 1.058980 1.824595 3.791047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620510 -0.086277 -0.198835 2 1 0 2.351863 -0.135547 -0.986097 3 6 0 1.215421 1.174919 0.222423 4 1 0 0.551375 1.304548 1.035025 5 6 0 1.106484 -1.252797 0.287868 6 1 0 1.424840 -2.204777 -0.090308 7 1 0 1.637851 2.065209 -0.200550 8 1 0 0.421632 -1.258268 1.104672 9 6 0 -1.666185 0.066744 0.133586 10 1 0 -2.525785 0.125143 0.778545 11 6 0 -1.055650 1.264702 -0.215412 12 1 0 -0.193595 1.291575 -0.828414 13 6 0 -1.241973 -1.172954 -0.261278 14 1 0 -1.753824 -2.057404 0.066989 15 1 0 -1.413237 2.202272 0.162982 16 1 0 -0.372760 -1.298774 -0.852951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7999832 3.1444742 2.0372448 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 224.0403706536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001301 -0.003312 -0.010064 Ang= -1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724012. 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) = -231.514563945 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002238127 -0.011967340 -0.004447570 2 1 -0.001563179 0.002536186 0.001215298 3 6 0.013342625 -0.003297629 -0.010483868 4 1 0.013109861 -0.019606556 -0.019005821 5 6 0.004938629 -0.009469227 -0.012823970 6 1 0.000194684 -0.000259037 -0.000318032 7 1 -0.001026584 0.001466779 0.001213889 8 1 0.012306288 -0.013020875 -0.008351881 9 6 -0.003338471 -0.003289083 0.003713073 10 1 0.001062546 -0.000842732 -0.000992889 11 6 -0.002711231 0.009878762 0.001817385 12 1 -0.022488525 0.024531669 0.029281359 13 6 -0.006063115 0.003899187 0.001271313 14 1 0.002496846 -0.002358687 -0.001480452 15 1 0.001418576 -0.001833075 -0.001743024 16 1 -0.013917078 0.023631659 0.021135189 ------------------------------------------------------------------- Cartesian Forces: Max 0.029281359 RMS 0.010660858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036334019 RMS 0.006895675 Search for a saddle point. Step number 4 out of a maximum of 84 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 --- -0.05831 0.00578 0.00799 0.01272 0.01506 Eigenvalues --- 0.01712 0.01787 0.02353 0.02602 0.02746 Eigenvalues --- 0.03283 0.03436 0.03698 0.04155 0.05557 Eigenvalues --- 0.08096 0.08631 0.08826 0.09396 0.10967 Eigenvalues --- 0.11987 0.12180 0.13321 0.15246 0.15861 Eigenvalues --- 0.17159 0.19704 0.23700 0.32378 0.34041 Eigenvalues --- 0.36735 0.38515 0.38895 0.39106 0.39655 Eigenvalues --- 0.40339 0.40351 0.40422 0.40509 0.46639 Eigenvalues --- 0.47019 0.54722 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 D3 1 0.34459 -0.32416 0.27911 0.19292 0.19206 R3 R10 D12 R2 A21 1 0.19022 -0.18925 0.18902 -0.17923 0.17841 RFO step: Lambda0=6.549598326D-04 Lambda=-4.06529625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03370458 RMS(Int)= 0.00090105 Iteration 2 RMS(Cart)= 0.00127053 RMS(Int)= 0.00018776 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00018776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 -0.00014 0.00000 0.00037 0.00037 2.03311 R2 2.62677 -0.00440 0.00000 0.00303 0.00306 2.62982 R3 2.57854 0.00152 0.00000 -0.00405 -0.00410 2.57444 R4 1.99819 -0.00322 0.00000 -0.00520 -0.00500 1.99318 R5 2.02648 0.00014 0.00000 0.00013 0.00013 2.02661 R6 3.32892 0.02161 0.00000 0.08144 0.08200 3.41091 R7 3.79245 0.02839 0.00000 0.20652 0.20604 3.99848 R8 2.02706 -0.00006 0.00000 -0.00002 -0.00002 2.02704 R9 2.01433 0.00067 0.00000 0.00220 0.00220 2.01652 R10 3.53118 0.03633 0.00000 0.14981 0.14970 3.68088 R11 2.03380 -0.00002 0.00000 0.00007 0.00007 2.03387 R12 2.62506 -0.00500 0.00000 0.00287 0.00293 2.62799 R13 2.58604 0.00075 0.00000 -0.00544 -0.00546 2.58059 R14 1.99957 0.00071 0.00000 -0.01074 -0.01065 1.98892 R15 2.02658 0.00015 0.00000 -0.00005 -0.00005 2.02654 R16 2.02827 -0.00012 0.00000 -0.00033 -0.00033 2.02794 R17 2.00118 0.00303 0.00000 -0.00380 -0.00389 1.99730 A1 2.05048 0.00009 0.00000 -0.00184 -0.00180 2.04868 A2 2.06920 -0.00030 0.00000 -0.00130 -0.00127 2.06793 A3 2.16252 0.00013 0.00000 0.00264 0.00251 2.16502 A4 2.12603 0.00004 0.00000 0.00272 0.00208 2.12812 A5 2.11640 -0.00015 0.00000 -0.00433 -0.00470 2.11170 A6 1.68344 0.00254 0.00000 -0.00201 -0.00199 1.68145 A7 2.03613 -0.00020 0.00000 -0.00280 -0.00290 2.03323 A8 1.59561 -0.00622 0.00000 -0.03432 -0.03459 1.56103 A9 2.11900 -0.00024 0.00000 -0.00048 -0.00056 2.11845 A10 2.11735 0.00059 0.00000 0.00121 0.00122 2.11857 A11 1.67246 -0.00839 0.00000 -0.02810 -0.02816 1.64430 A12 2.04461 -0.00095 0.00000 -0.00237 -0.00260 2.04201 A13 1.56866 0.00027 0.00000 -0.00290 -0.00298 1.56568 A14 1.52987 0.01691 0.00000 0.05523 0.05533 1.58521 A15 2.04295 0.00007 0.00000 -0.00138 -0.00139 2.04156 A16 2.05970 -0.00055 0.00000 -0.00047 -0.00047 2.05923 A17 2.18034 0.00046 0.00000 0.00168 0.00167 2.18202 A18 2.12412 -0.00107 0.00000 0.00638 0.00649 2.13061 A19 2.11618 0.00052 0.00000 -0.00412 -0.00418 2.11200 A20 2.04189 0.00048 0.00000 -0.00188 -0.00196 2.03993 A21 1.88008 0.00130 0.00000 -0.08195 -0.08183 1.79825 A22 1.33323 0.00676 0.00000 -0.04895 -0.04904 1.28420 A23 2.10646 0.00035 0.00000 0.00078 0.00085 2.10731 A24 2.12150 0.00125 0.00000 0.00239 0.00224 2.12374 A25 2.05376 -0.00177 0.00000 -0.00286 -0.00279 2.05098 A26 1.88151 -0.00104 0.00000 -0.06036 -0.06032 1.82119 D1 -3.06671 0.00186 0.00000 0.03417 0.03453 -3.03218 D2 -0.03175 -0.00174 0.00000 -0.01669 -0.01676 -0.04851 D3 1.63709 -0.00754 0.00000 -0.05928 -0.05950 1.57759 D4 0.12357 0.00363 0.00000 0.04646 0.04677 0.17035 D5 -3.12465 0.00003 0.00000 -0.00440 -0.00452 -3.12916 D6 -1.45581 -0.00576 0.00000 -0.04698 -0.04726 -1.50307 D7 0.01200 0.00114 0.00000 0.00635 0.00636 0.01836 D8 3.07985 -0.00880 0.00000 -0.02072 -0.02070 3.05915 D9 -1.61861 0.00603 0.00000 0.02721 0.02726 -1.59135 D10 3.10442 -0.00064 0.00000 -0.00608 -0.00602 3.09839 D11 -0.11092 -0.01058 0.00000 -0.03315 -0.03308 -0.14400 D12 1.47380 0.00426 0.00000 0.01478 0.01488 1.48868 D13 1.95610 -0.00061 0.00000 0.00648 0.00665 1.96275 D14 -2.20333 -0.00144 0.00000 -0.00319 -0.00295 -2.20628 D15 -1.97888 -0.00030 0.00000 0.00707 0.00748 -1.97139 D16 2.18239 0.00042 0.00000 0.00959 0.00974 2.19213 D17 0.13725 0.00178 0.00000 0.01311 0.01289 0.15014 D18 3.11823 -0.00127 0.00000 0.00706 0.00700 3.12523 D19 0.02594 0.00057 0.00000 -0.00247 -0.00255 0.02338 D20 -0.00197 0.00032 0.00000 0.01601 0.01585 0.01388 D21 -3.09426 0.00216 0.00000 0.00648 0.00630 -3.08796 D22 -0.00204 -0.00061 0.00000 0.00663 0.00660 0.00456 D23 -3.08415 0.00289 0.00000 0.00028 0.00015 -3.08400 D24 3.11797 -0.00221 0.00000 -0.00241 -0.00234 3.11563 D25 0.03586 0.00129 0.00000 -0.00876 -0.00879 0.02707 D26 -1.55181 0.00046 0.00000 -0.00952 -0.00945 -1.56126 D27 -1.64235 0.00068 0.00000 -0.00809 -0.00852 -1.65087 D28 1.54249 -0.00131 0.00000 -0.00046 -0.00035 1.54214 D29 1.45194 -0.00109 0.00000 0.00097 0.00058 1.45253 D30 1.43102 0.00018 0.00000 0.00979 0.00994 1.44095 D31 -1.65282 0.00351 0.00000 0.00352 0.00357 -1.64925 Item Value Threshold Converged? Maximum Force 0.036334 0.000450 NO RMS Force 0.006896 0.000300 NO Maximum Displacement 0.098314 0.001800 NO RMS Displacement 0.034360 0.001200 NO Predicted change in Energy=-1.474320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605201 0.124352 5.315874 2 1 0 2.993290 -0.135124 6.285187 3 6 0 1.417409 -0.482312 4.918663 4 1 0 1.023943 -0.356254 3.948207 5 6 0 3.260835 1.068818 4.585066 6 1 0 4.153967 1.537207 4.950494 7 1 0 0.936366 -1.213201 5.538762 8 1 0 2.960896 1.308179 3.589353 9 6 0 0.489914 2.291898 4.072469 10 1 0 0.001236 2.657360 3.185903 11 6 0 -0.102222 1.212860 4.719787 12 1 0 0.315207 0.782368 5.584755 13 6 0 1.653576 2.894133 4.457220 14 1 0 2.062210 3.709585 3.891812 15 1 0 -0.993116 0.757893 4.333332 16 1 0 2.208594 2.549577 5.288077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.391642 2.114552 0.000000 4 H 2.145198 3.064099 1.054748 0.000000 5 C 1.362334 2.100350 2.432182 2.727655 0.000000 6 H 2.127989 2.434187 3.401209 3.792997 1.072666 7 H 2.150288 2.439332 1.072438 1.808838 3.394157 8 H 2.123403 3.058054 2.712062 2.578934 1.067099 9 C 3.273950 4.129583 3.045084 2.704318 3.071918 10 H 4.211121 5.133802 3.855587 3.272446 3.886657 11 C 2.978307 3.721524 2.285266 2.079832 3.368835 12 H 2.397781 2.916253 1.804978 2.115905 3.123805 13 C 3.051977 3.783213 3.416005 3.349708 2.435447 14 H 3.895727 4.623521 4.363737 4.196692 2.981770 15 H 3.783470 4.527544 2.773329 2.336273 4.272721 16 H 2.457597 2.969444 3.155121 3.412110 1.947840 6 7 8 9 10 6 H 0.000000 7 H 4.273612 0.000000 8 H 1.824439 3.775748 0.000000 9 C 3.842626 3.825579 2.703120 0.000000 10 H 4.649054 4.625112 3.277598 1.076275 0.000000 11 C 4.274760 2.763179 3.266445 1.390672 2.109522 12 H 3.963351 2.090515 3.355261 2.143877 3.060827 13 C 2.887305 4.307473 2.231038 1.365587 2.098222 14 H 3.196167 5.311666 2.581835 2.124757 2.419318 15 H 5.242202 3.010178 4.060854 2.149558 2.431729 16 H 2.218859 3.979937 2.234433 2.120839 3.050112 11 12 13 14 15 11 C 0.000000 12 H 1.052492 0.000000 13 C 2.445086 2.742648 0.000000 14 H 3.406457 3.806137 1.073141 0.000000 15 H 1.072396 1.810626 3.403505 4.271118 0.000000 16 H 2.729402 2.606905 1.056924 1.821155 3.791123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605807 -0.061452 -0.204838 2 1 0 2.312608 -0.088628 -1.015519 3 6 0 1.172887 1.189285 0.225167 4 1 0 0.558091 1.305262 1.074324 5 6 0 1.139213 -1.241795 0.290168 6 1 0 1.474801 -2.182829 -0.100276 7 1 0 1.566124 2.088469 -0.207219 8 1 0 0.495522 -1.272057 1.140725 9 6 0 -1.647332 0.043418 0.148478 10 1 0 -2.470889 0.089027 0.839884 11 6 0 -1.067291 1.251771 -0.222200 12 1 0 -0.248521 1.299632 -0.881795 13 6 0 -1.230112 -1.187403 -0.270851 14 1 0 -1.714705 -2.079100 0.077971 15 1 0 -1.417019 2.180295 0.184700 16 1 0 -0.395042 -1.303017 -0.908330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7636152 3.1747470 2.0554680 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 224.1093746808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001141 -0.003011 -0.007974 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723998. 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) = -231.529603286 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003974642 -0.008986598 -0.004020566 2 1 -0.001606523 0.002603851 0.001278279 3 6 0.007372330 -0.000444606 -0.010301093 4 1 0.011747019 -0.018099144 -0.019134028 5 6 0.002429817 -0.008093296 -0.012092367 6 1 0.000097097 -0.000113301 -0.000072923 7 1 -0.000579371 0.000913850 0.000830986 8 1 0.009858663 -0.010414440 -0.005564289 9 6 -0.002103475 0.000113189 0.003395591 10 1 0.000772105 -0.000584624 -0.000684957 11 6 0.001517366 0.002144191 -0.001591201 12 1 -0.020439947 0.023037474 0.031627757 13 6 -0.003945819 0.000160729 -0.001521116 14 1 0.001776874 -0.001580954 -0.000977830 15 1 0.000795621 -0.001007007 -0.000900888 16 1 -0.011666399 0.020350686 0.019728646 ------------------------------------------------------------------- Cartesian Forces: Max 0.031627757 RMS 0.009697818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028838467 RMS 0.005685575 Search for a saddle point. Step number 5 out of a maximum of 84 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 --- -0.06031 0.00268 0.00698 0.01275 0.01503 Eigenvalues --- 0.01666 0.01764 0.02347 0.02601 0.02727 Eigenvalues --- 0.03238 0.03420 0.03648 0.04119 0.05539 Eigenvalues --- 0.07984 0.08614 0.08789 0.09371 0.10882 Eigenvalues --- 0.11987 0.12180 0.13277 0.15233 0.15831 Eigenvalues --- 0.17129 0.19696 0.23696 0.32286 0.33973 Eigenvalues --- 0.36641 0.38506 0.38894 0.39105 0.39646 Eigenvalues --- 0.40338 0.40350 0.40422 0.40509 0.46625 Eigenvalues --- 0.47003 0.54703 Eigenvectors required to have negative eigenvalues: R6 A26 A14 R10 D3 1 0.32584 -0.29738 0.26100 -0.20995 0.20561 A21 R3 D30 D6 A22 1 0.20131 0.19227 0.19171 0.18606 0.18321 RFO step: Lambda0=2.227729369D-06 Lambda=-3.88151418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.03699963 RMS(Int)= 0.00086159 Iteration 2 RMS(Cart)= 0.00148966 RMS(Int)= 0.00016267 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00016267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00006 0.00000 0.00055 0.00055 2.03366 R2 2.62982 -0.00218 0.00000 -0.00499 -0.00500 2.62482 R3 2.57444 -0.00002 0.00000 0.00534 0.00529 2.57972 R4 1.99318 -0.00243 0.00000 -0.00453 -0.00443 1.98876 R5 2.02661 0.00012 0.00000 0.00041 0.00041 2.02702 R6 3.41091 0.01664 0.00000 0.09418 0.09446 3.50537 R7 3.99848 0.02625 0.00000 0.19728 0.19697 4.19545 R8 2.02704 0.00001 0.00000 -0.00029 -0.00029 2.02675 R9 2.01652 0.00008 0.00000 0.00273 0.00273 2.01926 R10 3.68088 0.02884 0.00000 0.12421 0.12425 3.80513 R11 2.03387 0.00002 0.00000 0.00000 0.00000 2.03386 R12 2.62799 -0.00250 0.00000 -0.00483 -0.00478 2.62320 R13 2.58059 -0.00061 0.00000 0.00290 0.00292 2.58350 R14 1.98892 0.00001 0.00000 -0.00960 -0.00955 1.97937 R15 2.02654 0.00009 0.00000 0.00005 0.00005 2.02658 R16 2.02794 -0.00001 0.00000 -0.00044 -0.00044 2.02751 R17 1.99730 0.00229 0.00000 -0.00533 -0.00537 1.99193 A1 2.04868 0.00002 0.00000 -0.00019 -0.00006 2.04862 A2 2.06793 -0.00031 0.00000 -0.00454 -0.00442 2.06351 A3 2.16502 0.00021 0.00000 0.00423 0.00393 2.16896 A4 2.12812 -0.00016 0.00000 0.00118 0.00072 2.12884 A5 2.11170 -0.00020 0.00000 -0.00420 -0.00444 2.10726 A6 1.68145 0.00115 0.00000 -0.00768 -0.00779 1.67366 A7 2.03323 -0.00023 0.00000 -0.00289 -0.00311 2.03013 A8 1.56103 -0.00511 0.00000 -0.02277 -0.02287 1.53816 A9 2.11845 -0.00035 0.00000 -0.00264 -0.00288 2.11557 A10 2.11857 0.00047 0.00000 0.00117 0.00099 2.11956 A11 1.64430 -0.00631 0.00000 -0.02963 -0.02962 1.61468 A12 2.04201 -0.00075 0.00000 -0.00214 -0.00251 2.03950 A13 1.56568 -0.00035 0.00000 -0.01007 -0.01028 1.55540 A14 1.58521 0.01347 0.00000 0.07834 0.07842 1.66363 A15 2.04156 0.00005 0.00000 0.00262 0.00266 2.04422 A16 2.05923 -0.00042 0.00000 -0.00270 -0.00266 2.05657 A17 2.18202 0.00033 0.00000 -0.00024 -0.00039 2.18163 A18 2.13061 -0.00032 0.00000 0.00232 0.00216 2.13277 A19 2.11200 0.00016 0.00000 -0.00283 -0.00283 2.10917 A20 2.03993 0.00015 0.00000 0.00118 0.00117 2.04110 A21 1.79825 -0.00339 0.00000 -0.08354 -0.08343 1.71481 A22 1.28420 0.00127 0.00000 -0.05177 -0.05206 1.23213 A23 2.10731 0.00025 0.00000 -0.00016 -0.00010 2.10721 A24 2.12374 0.00084 0.00000 0.00787 0.00759 2.13133 A25 2.05098 -0.00118 0.00000 -0.00680 -0.00675 2.04422 A26 1.82119 -0.00441 0.00000 -0.09394 -0.09372 1.72747 D1 -3.03218 0.00273 0.00000 0.02920 0.02943 -3.00275 D2 -0.04851 -0.00181 0.00000 -0.01679 -0.01680 -0.06531 D3 1.57759 -0.00715 0.00000 -0.04882 -0.04888 1.52871 D4 0.17035 0.00425 0.00000 0.03931 0.03953 0.20987 D5 -3.12916 -0.00030 0.00000 -0.00668 -0.00671 -3.13587 D6 -1.50307 -0.00564 0.00000 -0.03871 -0.03879 -1.54186 D7 0.01836 0.00104 0.00000 0.01212 0.01217 0.03053 D8 3.05915 -0.00667 0.00000 -0.03168 -0.03165 3.02750 D9 -1.59135 0.00536 0.00000 0.04239 0.04249 -1.54886 D10 3.09839 -0.00048 0.00000 0.00205 0.00214 3.10053 D11 -0.14400 -0.00819 0.00000 -0.04175 -0.04168 -0.18568 D12 1.48868 0.00383 0.00000 0.03232 0.03246 1.52114 D13 1.96275 -0.00036 0.00000 -0.00214 -0.00227 1.96048 D14 -2.20628 -0.00113 0.00000 -0.00963 -0.00961 -2.21589 D15 -1.97139 -0.00019 0.00000 -0.00334 -0.00279 -1.97418 D16 2.19213 0.00043 0.00000 0.00131 0.00144 2.19357 D17 0.15014 0.00116 0.00000 0.00346 0.00328 0.15342 D18 3.12523 -0.00067 0.00000 0.00707 0.00704 3.13226 D19 0.02338 -0.00006 0.00000 -0.01374 -0.01376 0.00962 D20 0.01388 0.00063 0.00000 0.01995 0.01984 0.03372 D21 -3.08796 0.00124 0.00000 -0.00086 -0.00095 -3.08892 D22 0.00456 -0.00032 0.00000 0.00624 0.00628 0.01084 D23 -3.08400 0.00168 0.00000 -0.01457 -0.01466 -3.09866 D24 3.11563 -0.00163 0.00000 -0.00667 -0.00652 3.10911 D25 0.02707 0.00037 0.00000 -0.02748 -0.02747 -0.00040 D26 -1.56126 -0.00022 0.00000 -0.00910 -0.00910 -1.57036 D27 -1.65087 -0.00022 0.00000 -0.01229 -0.01246 -1.66334 D28 1.54214 -0.00081 0.00000 0.01081 0.01084 1.55298 D29 1.45253 -0.00081 0.00000 0.00762 0.00748 1.46000 D30 1.44095 0.00051 0.00000 0.02646 0.02673 1.46769 D31 -1.64925 0.00241 0.00000 0.00612 0.00633 -1.64292 Item Value Threshold Converged? Maximum Force 0.028838 0.000450 NO RMS Force 0.005686 0.000300 NO Maximum Displacement 0.117740 0.001800 NO RMS Displacement 0.037787 0.001200 NO Predicted change in Energy=-1.360141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590246 0.140392 5.294238 2 1 0 2.969596 -0.103855 6.271261 3 6 0 1.404890 -0.466420 4.899245 4 1 0 1.033233 -0.377730 3.918653 5 6 0 3.255294 1.079214 4.559456 6 1 0 4.148637 1.543696 4.928879 7 1 0 0.926922 -1.194903 5.524898 8 1 0 2.986727 1.286990 3.546298 9 6 0 0.504296 2.270529 4.085491 10 1 0 0.047289 2.605552 3.170465 11 6 0 -0.100694 1.208267 4.743152 12 1 0 0.281459 0.813309 5.634832 13 6 0 1.656895 2.886901 4.486296 14 1 0 2.081490 3.684922 3.908355 15 1 0 -0.980139 0.742875 4.343059 16 1 0 2.181166 2.587599 5.350382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076168 0.000000 3 C 1.388995 2.112388 0.000000 4 H 2.141256 3.059294 1.052405 0.000000 5 C 1.365131 2.100369 2.434838 2.733290 0.000000 6 H 2.128693 2.430340 3.401410 3.797128 1.072510 7 H 2.145428 2.433097 1.072653 1.805298 3.394850 8 H 2.127717 3.059439 2.721602 2.593469 1.068545 9 C 3.217102 4.061158 2.994020 2.705714 3.035106 10 H 4.129656 5.049327 3.777403 3.229836 3.814486 11 C 2.947068 3.671984 2.257372 2.116832 3.363489 12 H 2.428851 2.910724 1.854964 2.220137 3.173458 13 C 3.011184 3.722084 3.388037 3.371794 2.414118 14 H 3.839688 4.552680 4.321261 4.195723 2.931120 15 H 3.743711 4.476083 2.731319 2.342977 4.254274 16 H 2.481798 2.951875 3.183263 3.487231 2.013589 6 7 8 9 10 6 H 0.000000 7 H 4.270200 0.000000 8 H 1.824133 3.783841 0.000000 9 C 3.810618 3.776206 2.724067 0.000000 10 H 4.587005 4.556377 3.243478 1.076275 0.000000 11 C 4.266594 2.728067 3.312224 1.388140 2.108944 12 H 3.998362 2.112256 3.450336 2.138599 3.056153 13 C 2.865111 4.274656 2.282929 1.367130 2.097951 14 H 3.146334 5.268675 2.588555 2.125894 2.418160 15 H 5.223872 2.964559 4.082513 2.145604 2.429022 16 H 2.266791 3.988848 2.365424 2.124236 3.050540 11 12 13 14 15 11 C 0.000000 12 H 1.047438 0.000000 13 C 2.443953 2.740573 0.000000 14 H 3.404796 3.803551 1.072910 0.000000 15 H 1.072421 1.807005 3.401663 4.268276 0.000000 16 H 2.734625 2.614939 1.054081 1.814800 3.796256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578508 -0.042020 -0.210232 2 1 0 2.260750 -0.060771 -1.042296 3 6 0 1.137101 1.200646 0.225940 4 1 0 0.569777 1.313432 1.105133 5 6 0 1.142773 -1.233219 0.294507 6 1 0 1.489600 -2.166242 -0.104815 7 1 0 1.514784 2.102455 -0.215285 8 1 0 0.548596 -1.278827 1.181447 9 6 0 -1.615969 0.025486 0.164605 10 1 0 -2.396583 0.051476 0.905100 11 6 0 -1.074038 1.242091 -0.226693 12 1 0 -0.305459 1.308687 -0.935197 13 6 0 -1.201037 -1.197915 -0.282794 14 1 0 -1.650056 -2.098777 0.088640 15 1 0 -1.419448 2.161717 0.203502 16 1 0 -0.415990 -1.303561 -0.978228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7239585 3.2534733 2.0943820 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 224.7368615857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000845 -0.002821 -0.006198 Ang= -0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724016. 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) = -231.543351521 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006779405 -0.006710692 -0.004126430 2 1 -0.001824557 0.002806751 0.001398248 3 6 0.003978901 0.000847030 -0.009751577 4 1 0.010515619 -0.016904555 -0.019357588 5 6 -0.001435009 -0.006933961 -0.012292038 6 1 0.000047606 0.000163811 0.000070983 7 1 -0.000479708 0.000756956 0.000652810 8 1 0.008708373 -0.009290605 -0.003387455 9 6 -0.001025125 0.003733098 0.003706326 10 1 0.000608803 -0.000546578 -0.000532009 11 6 0.004644980 -0.003054167 -0.004534266 12 1 -0.019408049 0.021786495 0.033093942 13 6 -0.001611724 -0.003764421 -0.004424862 14 1 0.001072780 -0.000829312 -0.000657552 15 1 0.000195529 -0.000344099 -0.000097600 16 1 -0.010767825 0.018284249 0.020239069 ------------------------------------------------------------------- Cartesian Forces: Max 0.033093942 RMS 0.009471826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024693495 RMS 0.005079651 Search for a saddle point. Step number 6 out of a maximum of 84 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 --- -0.06111 -0.00001 0.00681 0.01267 0.01499 Eigenvalues --- 0.01604 0.01769 0.02340 0.02616 0.02734 Eigenvalues --- 0.03232 0.03407 0.03572 0.04105 0.05521 Eigenvalues --- 0.07959 0.08586 0.08735 0.09331 0.10811 Eigenvalues --- 0.11992 0.12185 0.13216 0.15218 0.15792 Eigenvalues --- 0.17084 0.19684 0.23704 0.32193 0.33897 Eigenvalues --- 0.36534 0.38496 0.38892 0.39105 0.39634 Eigenvalues --- 0.40338 0.40350 0.40422 0.40508 0.46600 Eigenvalues --- 0.46970 0.54682 Eigenvectors required to have negative eigenvalues: R6 A26 A14 R10 A21 1 0.29761 -0.26169 0.23776 -0.23553 0.22764 D3 R7 D6 A22 R3 1 0.22296 -0.21891 0.20047 0.19607 0.19272 RFO step: Lambda0=5.102145727D-04 Lambda=-3.83391114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.04408344 RMS(Int)= 0.00117246 Iteration 2 RMS(Cart)= 0.00200525 RMS(Int)= 0.00019530 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00019530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 -0.00001 0.00000 0.00058 0.00058 2.03425 R2 2.62482 -0.00054 0.00000 -0.01032 -0.01038 2.61444 R3 2.57972 -0.00211 0.00000 0.00938 0.00931 2.58903 R4 1.98876 -0.00133 0.00000 -0.00209 -0.00208 1.98668 R5 2.02702 0.00008 0.00000 0.00060 0.00060 2.02762 R6 3.50537 0.01358 0.00000 0.10118 0.10119 3.60656 R7 4.19545 0.02469 0.00000 0.17928 0.17915 4.37460 R8 2.02675 0.00014 0.00000 -0.00020 -0.00020 2.02655 R9 2.01926 -0.00078 0.00000 0.00128 0.00128 2.02054 R10 3.80513 0.02388 0.00000 0.10782 0.10797 3.91311 R11 2.03386 0.00002 0.00000 -0.00003 -0.00003 2.03383 R12 2.62320 -0.00068 0.00000 -0.01017 -0.01011 2.61309 R13 2.58350 -0.00231 0.00000 0.00711 0.00716 2.59066 R14 1.97937 0.00037 0.00000 -0.00510 -0.00508 1.97429 R15 2.02658 0.00003 0.00000 0.00010 0.00010 2.02668 R16 2.02751 0.00016 0.00000 -0.00023 -0.00023 2.02727 R17 1.99193 0.00201 0.00000 -0.00686 -0.00687 1.98506 A1 2.04862 0.00014 0.00000 0.00129 0.00151 2.05013 A2 2.06351 -0.00009 0.00000 -0.00460 -0.00440 2.05911 A3 2.16896 -0.00013 0.00000 0.00261 0.00213 2.17109 A4 2.12884 -0.00033 0.00000 0.00039 0.00018 2.12902 A5 2.10726 -0.00008 0.00000 -0.00194 -0.00199 2.10526 A6 1.67366 0.00022 0.00000 -0.00989 -0.01019 1.66347 A7 2.03013 -0.00037 0.00000 -0.00400 -0.00419 2.02593 A8 1.53816 -0.00448 0.00000 -0.01726 -0.01715 1.52101 A9 2.11557 -0.00061 0.00000 -0.00489 -0.00533 2.11024 A10 2.11956 0.00046 0.00000 0.00090 0.00042 2.11998 A11 1.61468 -0.00477 0.00000 -0.02956 -0.02960 1.58509 A12 2.03950 -0.00063 0.00000 -0.00283 -0.00328 2.03622 A13 1.55540 -0.00113 0.00000 -0.01868 -0.01894 1.53646 A14 1.66363 0.01171 0.00000 0.09827 0.09832 1.76194 A15 2.04422 -0.00002 0.00000 0.00464 0.00471 2.04893 A16 2.05657 -0.00025 0.00000 -0.00325 -0.00318 2.05339 A17 2.18163 0.00022 0.00000 -0.00200 -0.00227 2.17936 A18 2.13277 -0.00001 0.00000 -0.00150 -0.00182 2.13095 A19 2.10917 0.00015 0.00000 -0.00027 -0.00021 2.10896 A20 2.04110 -0.00014 0.00000 0.00211 0.00217 2.04327 A21 1.71481 -0.00640 0.00000 -0.07795 -0.07795 1.63686 A22 1.23213 -0.00235 0.00000 -0.04973 -0.05010 1.18203 A23 2.10721 -0.00006 0.00000 -0.00218 -0.00223 2.10498 A24 2.13133 0.00076 0.00000 0.01183 0.01132 2.14265 A25 2.04422 -0.00071 0.00000 -0.00863 -0.00868 2.03554 A26 1.72747 -0.00730 0.00000 -0.12323 -0.12288 1.60459 D1 -3.00275 0.00297 0.00000 0.02034 0.02044 -2.98231 D2 -0.06531 -0.00174 0.00000 -0.01312 -0.01307 -0.07838 D3 1.52871 -0.00686 0.00000 -0.03943 -0.03935 1.48935 D4 0.20987 0.00449 0.00000 0.03236 0.03249 0.24236 D5 -3.13587 -0.00022 0.00000 -0.00109 -0.00102 -3.13689 D6 -1.54186 -0.00534 0.00000 -0.02741 -0.02730 -1.56916 D7 0.03053 0.00110 0.00000 0.01793 0.01800 0.04853 D8 3.02750 -0.00555 0.00000 -0.03960 -0.03954 2.98796 D9 -1.54886 0.00535 0.00000 0.05796 0.05806 -1.49080 D10 3.10053 -0.00042 0.00000 0.00604 0.00611 3.10665 D11 -0.18568 -0.00707 0.00000 -0.05149 -0.05143 -0.23711 D12 1.52114 0.00383 0.00000 0.04607 0.04617 1.56731 D13 1.96048 -0.00055 0.00000 -0.01361 -0.01402 1.94646 D14 -2.21589 -0.00108 0.00000 -0.01753 -0.01766 -2.23355 D15 -1.97418 -0.00070 0.00000 -0.01666 -0.01608 -1.99026 D16 2.19357 0.00000 0.00000 -0.01073 -0.01072 2.18284 D17 0.15342 0.00039 0.00000 -0.00902 -0.00898 0.14444 D18 3.13226 -0.00043 0.00000 0.00140 0.00140 3.13366 D19 0.00962 -0.00074 0.00000 -0.02079 -0.02076 -0.01113 D20 0.03372 0.00088 0.00000 0.01889 0.01887 0.05259 D21 -3.08892 0.00057 0.00000 -0.00330 -0.00329 -3.09220 D22 0.01084 0.00007 0.00000 0.01067 0.01076 0.02161 D23 -3.09866 0.00050 0.00000 -0.02806 -0.02811 -3.12677 D24 3.10911 -0.00124 0.00000 -0.00675 -0.00657 3.10254 D25 -0.00040 -0.00081 0.00000 -0.04548 -0.04545 -0.04584 D26 -1.57036 -0.00059 0.00000 -0.00439 -0.00433 -1.57468 D27 -1.66334 -0.00086 0.00000 -0.01254 -0.01252 -1.67586 D28 1.55298 -0.00030 0.00000 0.01696 0.01701 1.56999 D29 1.46000 -0.00056 0.00000 0.00881 0.00881 1.46882 D30 1.46769 0.00102 0.00000 0.04260 0.04290 1.51059 D31 -1.64292 0.00142 0.00000 0.00510 0.00538 -1.63754 Item Value Threshold Converged? Maximum Force 0.024693 0.000450 NO RMS Force 0.005080 0.000300 NO Maximum Displacement 0.145608 0.001800 NO RMS Displacement 0.045325 0.001200 NO Predicted change in Energy=-1.297040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570646 0.162538 5.269915 2 1 0 2.948236 -0.059526 6.253233 3 6 0 1.394435 -0.455017 4.883617 4 1 0 1.036190 -0.402805 3.896613 5 6 0 3.231875 1.103065 4.524771 6 1 0 4.124406 1.569764 4.893048 7 1 0 0.924822 -1.181846 5.518007 8 1 0 2.993580 1.268246 3.495614 9 6 0 0.527788 2.243260 4.099310 10 1 0 0.114638 2.549318 3.153814 11 6 0 -0.099314 1.203556 4.761023 12 1 0 0.243774 0.842980 5.679598 13 6 0 1.672707 2.865823 4.524744 14 1 0 2.121742 3.643684 3.938083 15 1 0 -0.969211 0.733081 4.346134 16 1 0 2.150991 2.621221 5.427435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076476 0.000000 3 C 1.383500 2.108687 0.000000 4 H 2.135445 3.054082 1.051304 0.000000 5 C 1.370056 2.102296 2.435688 2.735555 0.000000 6 H 2.129903 2.426533 3.398907 3.797498 1.072403 7 H 2.139545 2.427831 1.072972 1.802284 3.395560 8 H 2.132981 3.060964 2.730101 2.604724 1.069222 9 C 3.142132 3.975020 2.940564 2.702076 2.965325 10 H 4.025740 4.943860 3.695420 3.180572 3.699776 11 C 2.910563 3.620722 2.235437 2.148713 3.341068 12 H 2.458694 2.908211 1.908508 2.314937 3.214035 13 C 2.944372 3.629369 3.351747 3.388750 2.353364 14 H 3.754154 4.444860 4.268766 4.189775 2.833963 15 H 3.702631 4.428504 2.699498 2.348178 4.221129 16 H 2.499209 2.916153 3.214243 3.568042 2.070727 6 7 8 9 10 6 H 0.000000 7 H 4.266060 0.000000 8 H 1.822774 3.791146 0.000000 9 C 3.744233 3.728497 2.719418 0.000000 10 H 4.479141 4.490813 3.169587 1.076256 0.000000 11 C 4.241621 2.704075 3.342370 1.382789 2.107125 12 H 4.025691 2.142396 3.537241 2.130436 3.050877 13 C 2.797543 4.234328 2.314318 1.370919 2.099334 14 H 3.037066 5.216754 2.568772 2.127880 2.416854 15 H 5.190770 2.937277 4.088215 2.140693 2.427978 16 H 2.299021 3.996875 2.504482 2.131094 3.053074 11 12 13 14 15 11 C 0.000000 12 H 1.044750 0.000000 13 C 2.441110 2.732661 0.000000 14 H 3.400669 3.795206 1.072787 0.000000 15 H 1.072474 1.805972 3.400033 4.265221 0.000000 16 H 2.741852 2.619772 1.050447 1.806781 3.803938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542475 -0.031447 -0.215542 2 1 0 2.198474 -0.056046 -1.068690 3 6 0 1.112036 1.208165 0.222816 4 1 0 0.588525 1.328287 1.126556 5 6 0 1.117368 -1.226196 0.303027 6 1 0 1.464507 -2.156851 -0.101231 7 1 0 1.482601 2.107206 -0.230698 8 1 0 0.581430 -1.274491 1.226972 9 6 0 -1.574133 0.012455 0.181721 10 1 0 -2.303512 0.013514 0.973133 11 6 0 -1.077416 1.236387 -0.227387 12 1 0 -0.362068 1.320245 -0.984188 13 6 0 -1.157791 -1.202373 -0.298144 14 1 0 -1.565957 -2.113608 0.094187 15 1 0 -1.418915 2.147085 0.224507 16 1 0 -0.440316 -1.297276 -1.059498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6867788 3.3757732 2.1526518 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 225.8896061720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000455 -0.002783 -0.003960 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724007. 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) = -231.556423697 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007911434 -0.007372632 -0.003692447 2 1 -0.002110019 0.003059407 0.001493484 3 6 0.003767918 0.000476896 -0.008747953 4 1 0.009353705 -0.015652309 -0.018883238 5 6 -0.005380576 -0.002798773 -0.013142297 6 1 0.000199905 0.000296131 -0.000075435 7 1 -0.000471133 0.000848287 0.000689414 8 1 0.008392006 -0.009158289 -0.002354527 9 6 -0.002871614 0.005880746 0.004375384 10 1 0.000513333 -0.000547367 -0.000429558 11 6 0.006679270 -0.004744579 -0.006604698 12 1 -0.018975580 0.020545108 0.032619652 13 6 0.003822194 -0.008205102 -0.007709908 14 1 0.000320168 0.000047226 -0.000223686 15 1 -0.000258920 0.000135606 0.000429818 16 1 -0.010892091 0.017189645 0.022255995 ------------------------------------------------------------------- Cartesian Forces: Max 0.032619652 RMS 0.009539905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023010065 RMS 0.004765661 Search for a saddle point. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06173 -0.00204 0.00691 0.01259 0.01495 Eigenvalues --- 0.01555 0.01779 0.02335 0.02618 0.02758 Eigenvalues --- 0.03267 0.03390 0.03528 0.04088 0.05505 Eigenvalues --- 0.07948 0.08534 0.08675 0.09284 0.10757 Eigenvalues --- 0.11991 0.12186 0.13125 0.15199 0.15735 Eigenvalues --- 0.17025 0.19659 0.23694 0.32143 0.33796 Eigenvalues --- 0.36422 0.38481 0.38889 0.39104 0.39596 Eigenvalues --- 0.40337 0.40350 0.40421 0.40507 0.46553 Eigenvalues --- 0.46917 0.54682 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D3 R10 1 0.30054 -0.27634 0.25033 0.21943 -0.21636 A21 D6 D30 R7 R3 1 0.21453 0.20145 0.19436 -0.19234 0.19143 RFO step: Lambda0=1.451454862D-05 Lambda=-3.88330937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04589101 RMS(Int)= 0.00117624 Iteration 2 RMS(Cart)= 0.00196911 RMS(Int)= 0.00019086 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00019086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03425 -0.00001 0.00000 0.00025 0.00025 2.03449 R2 2.61444 -0.00036 0.00000 0.00020 0.00012 2.61456 R3 2.58903 -0.00174 0.00000 -0.00153 -0.00157 2.58746 R4 1.98668 -0.00034 0.00000 0.00118 0.00133 1.98800 R5 2.02762 0.00004 0.00000 0.00029 0.00029 2.02791 R6 3.60656 0.01256 0.00000 0.07780 0.07817 3.68473 R7 4.37460 0.02301 0.00000 0.18229 0.18201 4.55661 R8 2.02655 0.00027 0.00000 0.00057 0.00057 2.02712 R9 2.02054 -0.00102 0.00000 -0.00249 -0.00249 2.01804 R10 3.91311 0.02002 0.00000 0.11761 0.11750 4.03061 R11 2.03383 0.00002 0.00000 0.00000 0.00000 2.03383 R12 2.61309 -0.00041 0.00000 -0.00045 -0.00039 2.61270 R13 2.59066 -0.00188 0.00000 -0.00199 -0.00191 2.58875 R14 1.97429 0.00133 0.00000 -0.00139 -0.00142 1.97288 R15 2.02668 -0.00002 0.00000 -0.00019 -0.00019 2.02649 R16 2.02727 0.00029 0.00000 0.00023 0.00023 2.02750 R17 1.98506 0.00228 0.00000 -0.00321 -0.00317 1.98189 A1 2.05013 0.00032 0.00000 0.00114 0.00126 2.05139 A2 2.05911 0.00013 0.00000 0.00207 0.00220 2.06130 A3 2.17109 -0.00057 0.00000 -0.00456 -0.00498 2.16611 A4 2.12902 -0.00031 0.00000 -0.00128 -0.00169 2.12732 A5 2.10526 0.00007 0.00000 -0.00083 -0.00097 2.10429 A6 1.66347 -0.00031 0.00000 -0.00948 -0.00967 1.65380 A7 2.02593 -0.00056 0.00000 -0.00506 -0.00512 2.02081 A8 1.52101 -0.00375 0.00000 -0.02909 -0.02919 1.49182 A9 2.11024 -0.00090 0.00000 -0.00363 -0.00402 2.10621 A10 2.11998 0.00040 0.00000 -0.00054 -0.00088 2.11910 A11 1.58509 -0.00374 0.00000 -0.02674 -0.02696 1.55813 A12 2.03622 -0.00061 0.00000 -0.00423 -0.00455 2.03167 A13 1.53646 -0.00190 0.00000 -0.01877 -0.01875 1.51771 A14 1.76194 0.01138 0.00000 0.08915 0.08916 1.85111 A15 2.04893 -0.00006 0.00000 0.00026 0.00027 2.04920 A16 2.05339 -0.00008 0.00000 0.00123 0.00125 2.05464 A17 2.17936 0.00007 0.00000 -0.00252 -0.00272 2.17664 A18 2.13095 0.00007 0.00000 0.00330 0.00294 2.13389 A19 2.10896 0.00024 0.00000 0.00038 0.00041 2.10937 A20 2.04327 -0.00030 0.00000 -0.00375 -0.00372 2.03955 A21 1.63686 -0.00738 0.00000 -0.08902 -0.08907 1.54779 A22 1.18203 -0.00389 0.00000 -0.06116 -0.06117 1.12087 A23 2.10498 -0.00034 0.00000 -0.00128 -0.00164 2.10334 A24 2.14265 0.00083 0.00000 0.00343 0.00283 2.14547 A25 2.03554 -0.00050 0.00000 -0.00246 -0.00282 2.03272 A26 1.60459 -0.01019 0.00000 -0.12188 -0.12179 1.48279 D1 -2.98231 0.00265 0.00000 0.02468 0.02485 -2.95746 D2 -0.07838 -0.00145 0.00000 -0.01253 -0.01257 -0.09095 D3 1.48935 -0.00599 0.00000 -0.05212 -0.05232 1.43703 D4 0.24236 0.00439 0.00000 0.04422 0.04439 0.28675 D5 -3.13689 0.00029 0.00000 0.00700 0.00697 -3.12992 D6 -1.56916 -0.00426 0.00000 -0.03259 -0.03278 -1.60194 D7 0.04853 0.00157 0.00000 0.01958 0.01955 0.06808 D8 2.98796 -0.00515 0.00000 -0.03106 -0.03101 2.95695 D9 -1.49080 0.00602 0.00000 0.05744 0.05736 -1.43344 D10 3.10665 -0.00017 0.00000 -0.00009 -0.00014 3.10651 D11 -0.23711 -0.00689 0.00000 -0.05073 -0.05070 -0.28781 D12 1.56731 0.00428 0.00000 0.03777 0.03767 1.60499 D13 1.94646 -0.00114 0.00000 -0.00945 -0.00983 1.93663 D14 -2.23355 -0.00136 0.00000 -0.01254 -0.01246 -2.24601 D15 -1.99026 -0.00156 0.00000 -0.01936 -0.01892 -2.00918 D16 2.18284 -0.00079 0.00000 -0.01664 -0.01673 2.16612 D17 0.14444 -0.00046 0.00000 -0.01386 -0.01382 0.13063 D18 3.13366 -0.00056 0.00000 0.00553 0.00545 3.13911 D19 -0.01113 -0.00124 0.00000 -0.02130 -0.02140 -0.03254 D20 0.05259 0.00103 0.00000 0.02606 0.02591 0.07850 D21 -3.09220 0.00036 0.00000 -0.00078 -0.00094 -3.09314 D22 0.02161 0.00083 0.00000 0.02471 0.02465 0.04626 D23 -3.12677 -0.00108 0.00000 -0.03246 -0.03259 3.12382 D24 3.10254 -0.00077 0.00000 0.00410 0.00410 3.10664 D25 -0.04584 -0.00268 0.00000 -0.05306 -0.05315 -0.09899 D26 -1.57468 -0.00041 0.00000 -0.01159 -0.01155 -1.58623 D27 -1.67586 -0.00101 0.00000 -0.01869 -0.01893 -1.69479 D28 1.56999 0.00024 0.00000 0.01428 0.01428 1.58428 D29 1.46882 -0.00036 0.00000 0.00718 0.00690 1.47572 D30 1.51059 0.00235 0.00000 0.04232 0.04232 1.55291 D31 -1.63754 0.00052 0.00000 -0.01272 -0.01276 -1.65030 Item Value Threshold Converged? Maximum Force 0.023010 0.000450 NO RMS Force 0.004766 0.000300 NO Maximum Displacement 0.135939 0.001800 NO RMS Displacement 0.047192 0.001200 NO Predicted change in Energy=-1.314875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551687 0.186884 5.245624 2 1 0 2.921340 -0.013268 6.236774 3 6 0 1.376988 -0.436055 4.863160 4 1 0 1.039787 -0.422672 3.866749 5 6 0 3.205100 1.123687 4.490490 6 1 0 4.096655 1.595730 4.855185 7 1 0 0.906712 -1.155688 5.505470 8 1 0 2.993738 1.246745 3.450971 9 6 0 0.560111 2.214706 4.114038 10 1 0 0.186574 2.484594 3.141437 11 6 0 -0.086458 1.191884 4.782853 12 1 0 0.213516 0.867450 5.728737 13 6 0 1.692106 2.844769 4.559297 14 1 0 2.157171 3.610661 3.969165 15 1 0 -0.944996 0.711818 4.355737 16 1 0 2.117273 2.656097 5.499273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076606 0.000000 3 C 1.383565 2.109642 0.000000 4 H 2.135111 3.053666 1.052007 0.000000 5 C 1.369225 2.103021 2.431805 2.732921 0.000000 6 H 2.127020 2.424671 3.394820 3.794126 1.072706 7 H 2.139150 2.428715 1.073123 1.800120 3.392392 8 H 2.130609 3.058361 2.727632 2.603411 1.067903 9 C 3.059236 3.878824 2.873152 2.692026 2.885828 10 H 3.911629 4.826942 3.593272 3.115485 3.575404 11 C 2.860768 3.551496 2.190505 2.171283 3.305221 12 H 2.482663 2.892417 1.949876 2.411253 3.247844 13 C 2.876504 3.534589 3.309900 3.403133 2.292599 14 H 3.675219 4.342679 4.217087 4.186503 2.748631 15 H 3.646128 4.360344 2.639451 2.337850 4.172660 16 H 2.519934 2.883737 3.242541 3.647593 2.132907 6 7 8 9 10 6 H 0.000000 7 H 4.262500 0.000000 8 H 1.819350 3.787919 0.000000 9 C 3.666002 3.662755 2.701693 0.000000 10 H 4.360705 4.399876 3.083546 1.076254 0.000000 11 C 4.203185 2.649464 3.356268 1.382581 2.107105 12 H 4.046265 2.150223 3.614100 2.131309 3.051229 13 C 2.725712 4.185182 2.340153 1.369908 2.099210 14 H 2.933697 5.161585 2.560560 2.126094 2.415867 15 H 5.142859 2.870242 4.076565 2.140663 2.428520 16 H 2.336061 3.999401 2.636287 2.130366 3.052279 11 12 13 14 15 11 C 0.000000 12 H 1.044001 0.000000 13 C 2.438298 2.731960 0.000000 14 H 3.398005 3.794613 1.072908 0.000000 15 H 1.072371 1.803191 3.397827 4.263352 0.000000 16 H 2.741097 2.622252 1.048770 1.803888 3.803340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503873 -0.032825 -0.222813 2 1 0 2.128566 -0.063064 -1.099126 3 6 0 1.083526 1.208550 0.220525 4 1 0 0.612194 1.335500 1.152431 5 6 0 1.083361 -1.221576 0.310870 6 1 0 1.420842 -2.154504 -0.097111 7 1 0 1.442372 2.105303 -0.247084 8 1 0 0.606166 -1.265460 1.265216 9 6 0 -1.525867 0.006211 0.199178 10 1 0 -2.198414 -0.003882 1.039357 11 6 0 -1.060256 1.235718 -0.228665 12 1 0 -0.403612 1.333345 -1.034410 13 6 0 -1.123575 -1.200413 -0.309612 14 1 0 -1.506293 -2.117259 0.095419 15 1 0 -1.385323 2.141787 0.243934 16 1 0 -0.482877 -1.285757 -1.135530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6575641 3.5292960 2.2250483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4446601757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000237 -0.003180 -0.000774 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724209. 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) = -231.569409367 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006396754 -0.010720625 -0.002523603 2 1 -0.002242908 0.003309686 0.001468945 3 6 0.002558854 0.002064848 -0.008750594 4 1 0.009441917 -0.015474643 -0.017607023 5 6 -0.005115027 0.001445845 -0.012180102 6 1 0.000395627 0.000134047 -0.000379634 7 1 0.000041617 0.000324134 0.000549677 8 1 0.007542861 -0.008297529 -0.002920979 9 6 -0.007876711 0.006892850 0.004839568 10 1 0.000476477 -0.000356630 -0.000324227 11 6 0.010790971 -0.007849987 -0.007855514 12 1 -0.019321529 0.021309522 0.031880260 13 6 0.008393424 -0.010523664 -0.009342191 14 1 -0.000021854 0.000544830 0.000254107 15 1 -0.000985827 0.000989888 0.000642472 16 1 -0.010474646 0.016207428 0.022248837 ------------------------------------------------------------------- Cartesian Forces: Max 0.031880260 RMS 0.009761285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022001548 RMS 0.004516289 Search for a saddle point. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06155 -0.00009 0.00685 0.01282 0.01491 Eigenvalues --- 0.01554 0.01768 0.02331 0.02618 0.02770 Eigenvalues --- 0.03257 0.03369 0.03647 0.04067 0.05483 Eigenvalues --- 0.07996 0.08455 0.08623 0.09241 0.10695 Eigenvalues --- 0.11970 0.12179 0.13007 0.15174 0.15660 Eigenvalues --- 0.16961 0.19612 0.23665 0.32203 0.33685 Eigenvalues --- 0.36277 0.38499 0.38883 0.39104 0.39618 Eigenvalues --- 0.40337 0.40350 0.40422 0.40507 0.46477 Eigenvalues --- 0.46843 0.54711 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D3 D30 1 0.30707 -0.29696 0.26825 0.21135 0.20683 D6 A21 R3 R10 D12 1 0.19911 0.19430 0.19022 -0.18946 0.18724 RFO step: Lambda0=2.005437566D-04 Lambda=-3.61091721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04303846 RMS(Int)= 0.00105227 Iteration 2 RMS(Cart)= 0.00159728 RMS(Int)= 0.00025619 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00025619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03449 -0.00003 0.00000 -0.00002 -0.00002 2.03447 R2 2.61456 -0.00098 0.00000 0.00550 0.00549 2.62005 R3 2.58746 0.00117 0.00000 -0.00247 -0.00248 2.58498 R4 1.98800 -0.00080 0.00000 -0.00085 -0.00045 1.98756 R5 2.02791 0.00009 0.00000 0.00017 0.00017 2.02808 R6 3.68473 0.01204 0.00000 0.06931 0.07003 3.75477 R7 4.55661 0.02200 0.00000 0.19898 0.19837 4.75498 R8 2.02712 0.00026 0.00000 0.00086 0.00086 2.02798 R9 2.01804 0.00039 0.00000 0.00026 0.00026 2.01831 R10 4.03061 0.01725 0.00000 0.11625 0.11607 4.14669 R11 2.03383 0.00004 0.00000 -0.00003 -0.00003 2.03380 R12 2.61270 -0.00108 0.00000 0.00412 0.00414 2.61684 R13 2.58875 0.00041 0.00000 -0.00419 -0.00416 2.58459 R14 1.97288 0.00129 0.00000 -0.00352 -0.00354 1.96934 R15 2.02649 0.00009 0.00000 -0.00014 -0.00014 2.02635 R16 2.02750 0.00024 0.00000 0.00032 0.00032 2.02782 R17 1.98189 0.00324 0.00000 0.00546 0.00549 1.98738 A1 2.05139 0.00038 0.00000 0.00187 0.00193 2.05332 A2 2.06130 -0.00001 0.00000 0.00310 0.00317 2.06447 A3 2.16611 -0.00055 0.00000 -0.00702 -0.00740 2.15870 A4 2.12732 -0.00029 0.00000 -0.00428 -0.00514 2.12218 A5 2.10429 -0.00028 0.00000 -0.00430 -0.00468 2.09962 A6 1.65380 -0.00074 0.00000 -0.01306 -0.01343 1.64037 A7 2.02081 -0.00049 0.00000 -0.00474 -0.00509 2.01572 A8 1.49182 -0.00278 0.00000 -0.02469 -0.02492 1.46690 A9 2.10621 -0.00071 0.00000 -0.00141 -0.00161 2.10460 A10 2.11910 0.00007 0.00000 -0.00283 -0.00308 2.11601 A11 1.55813 -0.00336 0.00000 -0.02195 -0.02217 1.53596 A12 2.03167 -0.00069 0.00000 -0.00468 -0.00496 2.02671 A13 1.51771 -0.00178 0.00000 -0.01229 -0.01218 1.50553 A14 1.85111 0.01060 0.00000 0.07144 0.07148 1.92259 A15 2.04920 0.00024 0.00000 0.00087 0.00089 2.05009 A16 2.05464 0.00006 0.00000 0.00365 0.00369 2.05833 A17 2.17664 -0.00044 0.00000 -0.00617 -0.00649 2.17015 A18 2.13389 0.00051 0.00000 0.00522 0.00462 2.13851 A19 2.10937 -0.00027 0.00000 -0.00150 -0.00168 2.10769 A20 2.03955 -0.00029 0.00000 -0.00491 -0.00507 2.03449 A21 1.54779 -0.00742 0.00000 -0.09955 -0.09961 1.44818 A22 1.12087 -0.00400 0.00000 -0.06907 -0.06890 1.05196 A23 2.10334 -0.00001 0.00000 0.00253 0.00224 2.10558 A24 2.14547 0.00030 0.00000 -0.00516 -0.00580 2.13967 A25 2.03272 -0.00046 0.00000 -0.00024 -0.00056 2.03216 A26 1.48279 -0.01050 0.00000 -0.10101 -0.10111 1.38169 D1 -2.95746 0.00295 0.00000 0.03679 0.03708 -2.92038 D2 -0.09095 -0.00176 0.00000 -0.02227 -0.02232 -0.11326 D3 1.43703 -0.00544 0.00000 -0.05891 -0.05927 1.37776 D4 0.28675 0.00493 0.00000 0.06054 0.06083 0.34758 D5 -3.12992 0.00022 0.00000 0.00149 0.00143 -3.12849 D6 -1.60194 -0.00346 0.00000 -0.03515 -0.03552 -1.63746 D7 0.06808 0.00194 0.00000 0.01966 0.01959 0.08767 D8 2.95695 -0.00448 0.00000 -0.02326 -0.02321 2.93374 D9 -1.43344 0.00597 0.00000 0.04696 0.04687 -1.38657 D10 3.10651 -0.00003 0.00000 -0.00429 -0.00438 3.10213 D11 -0.28781 -0.00644 0.00000 -0.04722 -0.04717 -0.33498 D12 1.60499 0.00401 0.00000 0.02301 0.02291 1.62790 D13 1.93663 -0.00084 0.00000 0.00541 0.00519 1.94182 D14 -2.24601 -0.00123 0.00000 0.00041 0.00044 -2.24557 D15 -2.00918 -0.00136 0.00000 -0.01201 -0.01164 -2.02082 D16 2.16612 -0.00097 0.00000 -0.01269 -0.01263 2.15349 D17 0.13063 -0.00062 0.00000 -0.01024 -0.01024 0.12038 D18 3.13911 0.00013 0.00000 0.01946 0.01937 -3.12471 D19 -0.03254 -0.00184 0.00000 -0.02893 -0.02905 -0.06158 D20 0.07850 0.00219 0.00000 0.04402 0.04389 0.12239 D21 -3.09314 0.00022 0.00000 -0.00438 -0.00453 -3.09767 D22 0.04626 0.00148 0.00000 0.02671 0.02662 0.07288 D23 3.12382 -0.00198 0.00000 -0.02860 -0.02871 3.09511 D24 3.10664 -0.00057 0.00000 0.00196 0.00187 3.10851 D25 -0.09899 -0.00403 0.00000 -0.05334 -0.05346 -0.15245 D26 -1.58623 -0.00112 0.00000 -0.03106 -0.03097 -1.61720 D27 -1.69479 -0.00159 0.00000 -0.03142 -0.03168 -1.72646 D28 1.58428 0.00077 0.00000 0.01546 0.01549 1.59977 D29 1.47572 0.00031 0.00000 0.01510 0.01479 1.49051 D30 1.55291 0.00338 0.00000 0.03531 0.03509 1.58800 D31 -1.65030 0.00006 0.00000 -0.01780 -0.01796 -1.66826 Item Value Threshold Converged? Maximum Force 0.022002 0.000450 NO RMS Force 0.004516 0.000300 NO Maximum Displacement 0.122744 0.001800 NO RMS Displacement 0.044094 0.001200 NO Predicted change in Energy=-1.254873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.531809 0.207724 5.223601 2 1 0 2.886808 0.025803 6.223568 3 6 0 1.353164 -0.411491 4.836738 4 1 0 1.051139 -0.441151 3.829703 5 6 0 3.184446 1.139091 4.463467 6 1 0 4.075323 1.613929 4.827531 7 1 0 0.880225 -1.126799 5.482063 8 1 0 2.999955 1.226249 3.415098 9 6 0 0.588950 2.188862 4.127637 10 1 0 0.245791 2.419640 3.134021 11 6 0 -0.063803 1.175613 4.809421 12 1 0 0.193436 0.897269 5.780185 13 6 0 1.707700 2.829699 4.584084 14 1 0 2.183740 3.587562 3.992036 15 1 0 -0.914537 0.684673 4.379242 16 1 0 2.083159 2.690668 5.556568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076594 0.000000 3 C 1.386468 2.113430 0.000000 4 H 2.134567 3.052592 1.051769 0.000000 5 C 1.367912 2.103795 2.428421 2.729436 0.000000 6 H 2.125257 2.425620 3.393016 3.790079 1.073161 7 H 2.139038 2.429958 1.073211 1.797114 3.388396 8 H 2.127730 3.056367 2.723081 2.598077 1.068041 9 C 2.983412 3.788391 2.801550 2.686885 2.819822 10 H 3.805890 4.717068 3.484368 3.052324 3.470291 11 C 2.800992 3.468138 2.127779 2.194737 3.266823 12 H 2.500650 2.865362 1.986936 2.516228 3.276944 13 C 2.821859 3.455436 3.270297 3.420325 2.247995 14 H 3.614030 4.261475 4.170828 4.188039 2.686758 15 H 3.580184 4.276198 2.559950 2.330955 4.124954 16 H 2.545028 2.862210 3.267176 3.722287 2.194331 6 7 8 9 10 6 H 0.000000 7 H 4.260124 0.000000 8 H 1.817052 3.781856 0.000000 9 C 3.602110 3.593455 2.692077 0.000000 10 H 4.264089 4.300354 3.014731 1.076238 0.000000 11 C 4.162308 2.577739 3.366499 1.384770 2.109601 12 H 4.060813 2.158103 3.684890 2.134375 3.053283 13 C 2.672639 4.140647 2.368017 1.367705 2.099526 14 H 2.858560 5.113173 2.564150 2.125584 2.419892 15 H 5.095407 2.778275 4.067693 2.141579 2.430442 16 H 2.378987 4.003206 2.751533 2.127514 3.052559 11 12 13 14 15 11 C 0.000000 12 H 1.042127 0.000000 13 C 2.434131 2.730922 0.000000 14 H 3.396626 3.794267 1.073076 0.000000 15 H 1.072298 1.798732 3.393997 4.263334 0.000000 16 H 2.731861 2.614830 1.051677 1.806183 3.794245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467352 -0.040762 -0.232362 2 1 0 2.057415 -0.072968 -1.132274 3 6 0 1.054064 1.202303 0.221816 4 1 0 0.649623 1.330773 1.184178 5 6 0 1.051388 -1.224415 0.312730 6 1 0 1.375087 -2.159981 -0.101528 7 1 0 1.405998 2.097281 -0.254566 8 1 0 0.630372 -1.264933 1.293452 9 6 0 -1.481580 0.011016 0.216933 10 1 0 -2.097670 0.003419 1.099353 11 6 0 -1.024406 1.238575 -0.232154 12 1 0 -0.435483 1.338986 -1.086038 13 6 0 -1.107362 -1.192779 -0.313590 14 1 0 -1.475879 -2.111393 0.100942 15 1 0 -1.325167 2.146579 0.252504 16 1 0 -0.541035 -1.271386 -1.196267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6336966 3.6847260 2.2973406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9922720110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000274 -0.003868 0.002437 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724367. 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) = -231.581764727 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008254211 -0.011270430 -0.002361364 2 1 -0.002313942 0.003485975 0.001409936 3 6 -0.001093568 0.004849954 -0.008231171 4 1 0.009344064 -0.015441852 -0.017482375 5 6 -0.003709312 0.000560371 -0.009553228 6 1 0.000408138 -0.000026999 -0.000443935 7 1 0.000467748 -0.000488924 0.000260131 8 1 0.006205209 -0.006619679 -0.002477620 9 6 -0.009900043 0.010472728 0.004618298 10 1 0.000438629 -0.000253523 -0.000191564 11 6 0.014778856 -0.014297397 -0.009625702 12 1 -0.019375090 0.022437946 0.032574679 13 6 0.008640053 -0.011156491 -0.008334257 14 1 -0.000281726 0.000730568 0.000469521 15 1 -0.002002484 0.002062668 0.000991656 16 1 -0.009860742 0.014955082 0.018376992 ------------------------------------------------------------------- Cartesian Forces: Max 0.032574679 RMS 0.009959086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021371108 RMS 0.004168402 Search for a saddle point. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06198 0.00184 0.00705 0.01339 0.01472 Eigenvalues --- 0.01623 0.01759 0.02326 0.02632 0.02784 Eigenvalues --- 0.03237 0.03347 0.03780 0.04181 0.05451 Eigenvalues --- 0.08049 0.08350 0.08560 0.09212 0.10620 Eigenvalues --- 0.11922 0.12148 0.12861 0.15127 0.15574 Eigenvalues --- 0.16895 0.19531 0.23684 0.32137 0.33526 Eigenvalues --- 0.36051 0.38528 0.38876 0.39102 0.39646 Eigenvalues --- 0.40336 0.40349 0.40423 0.40507 0.46385 Eigenvalues --- 0.46752 0.54731 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D3 A21 1 -0.27118 0.25341 -0.24033 -0.23303 -0.22823 R10 D6 R7 D30 R3 1 0.21984 -0.21251 0.21250 -0.19196 -0.18814 RFO step: Lambda0=3.595143073D-04 Lambda=-3.15178331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04237054 RMS(Int)= 0.00117850 Iteration 2 RMS(Cart)= 0.00146160 RMS(Int)= 0.00032639 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00032639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03447 -0.00004 0.00000 0.00002 0.00002 2.03449 R2 2.62005 0.00047 0.00000 -0.01001 -0.00998 2.61007 R3 2.58498 0.00076 0.00000 0.01679 0.01676 2.60174 R4 1.98756 -0.00028 0.00000 -0.00101 -0.00092 1.98663 R5 2.02808 0.00028 0.00000 0.00118 0.00118 2.02926 R6 3.75477 0.01061 0.00000 0.11418 0.11417 3.86893 R7 4.75498 0.02137 0.00000 0.19155 0.19136 4.94634 R8 2.02798 0.00018 0.00000 0.00007 0.00007 2.02805 R9 2.01831 0.00082 0.00000 0.00678 0.00678 2.02508 R10 4.14669 0.01557 0.00000 0.08751 0.08773 4.23441 R11 2.03380 -0.00002 0.00000 -0.00037 -0.00037 2.03343 R12 2.61684 0.00038 0.00000 -0.01064 -0.01063 2.60621 R13 2.58459 0.00044 0.00000 0.01282 0.01277 2.59736 R14 1.96934 0.00227 0.00000 0.00037 0.00046 1.96980 R15 2.02635 0.00025 0.00000 0.00061 0.00061 2.02696 R16 2.02782 0.00013 0.00000 -0.00018 -0.00018 2.02764 R17 1.98738 0.00304 0.00000 0.00350 0.00340 1.99078 A1 2.05332 0.00047 0.00000 0.00574 0.00588 2.05920 A2 2.06447 0.00007 0.00000 -0.00291 -0.00280 2.06167 A3 2.15870 -0.00077 0.00000 -0.00568 -0.00624 2.15246 A4 2.12218 -0.00052 0.00000 -0.00467 -0.00515 2.11703 A5 2.09962 -0.00073 0.00000 -0.00539 -0.00554 2.09407 A6 1.64037 -0.00075 0.00000 -0.01668 -0.01710 1.62328 A7 2.01572 -0.00035 0.00000 -0.00492 -0.00553 2.01018 A8 1.46690 -0.00238 0.00000 0.00486 0.00498 1.47188 A9 2.10460 -0.00046 0.00000 -0.00354 -0.00391 2.10069 A10 2.11601 -0.00014 0.00000 -0.00797 -0.00888 2.10713 A11 1.53596 -0.00263 0.00000 -0.01664 -0.01665 1.51931 A12 2.02671 -0.00069 0.00000 -0.00503 -0.00567 2.02104 A13 1.50553 -0.00098 0.00000 -0.01472 -0.01491 1.49062 A14 1.92259 0.00817 0.00000 0.08960 0.08978 2.01237 A15 2.05009 0.00050 0.00000 0.01045 0.01048 2.06056 A16 2.05833 0.00023 0.00000 -0.00070 -0.00068 2.05765 A17 2.17015 -0.00096 0.00000 -0.01316 -0.01385 2.15630 A18 2.13851 0.00062 0.00000 -0.00707 -0.00811 2.13040 A19 2.10769 -0.00057 0.00000 0.00010 -0.00048 2.10721 A20 2.03449 -0.00032 0.00000 0.00222 0.00159 2.03607 A21 1.44818 -0.00726 0.00000 -0.07993 -0.07990 1.36829 A22 1.05196 -0.00407 0.00000 -0.05387 -0.05430 0.99766 A23 2.10558 0.00011 0.00000 0.00164 0.00131 2.10689 A24 2.13967 -0.00004 0.00000 0.00226 0.00109 2.14076 A25 2.03216 -0.00043 0.00000 -0.01038 -0.01067 2.02149 A26 1.38169 -0.00743 0.00000 -0.11248 -0.11220 1.26949 D1 -2.92038 0.00323 0.00000 0.02368 0.02371 -2.89667 D2 -0.11326 -0.00254 0.00000 -0.03045 -0.03035 -0.14361 D3 1.37776 -0.00575 0.00000 -0.03463 -0.03455 1.34322 D4 0.34758 0.00547 0.00000 0.05063 0.05075 0.39833 D5 -3.12849 -0.00030 0.00000 -0.00350 -0.00331 -3.13180 D6 -1.63746 -0.00351 0.00000 -0.00768 -0.00751 -1.64497 D7 0.08767 0.00185 0.00000 0.02998 0.02994 0.11760 D8 2.93374 -0.00347 0.00000 -0.03740 -0.03721 2.89653 D9 -1.38657 0.00452 0.00000 0.05675 0.05682 -1.32975 D10 3.10213 -0.00038 0.00000 0.00345 0.00345 3.10558 D11 -0.33498 -0.00570 0.00000 -0.06392 -0.06370 -0.39868 D12 1.62790 0.00229 0.00000 0.03022 0.03034 1.65823 D13 1.94182 0.00016 0.00000 -0.00088 -0.00117 1.94065 D14 -2.24557 -0.00056 0.00000 -0.00486 -0.00528 -2.25085 D15 -2.02082 -0.00079 0.00000 -0.01890 -0.01863 -2.03946 D16 2.15349 -0.00066 0.00000 -0.01813 -0.01793 2.13556 D17 0.12038 -0.00044 0.00000 -0.01703 -0.01671 0.10367 D18 -3.12471 0.00151 0.00000 0.02526 0.02520 -3.09951 D19 -0.06158 -0.00259 0.00000 -0.04910 -0.04901 -0.11060 D20 0.12239 0.00410 0.00000 0.06390 0.06400 0.18639 D21 -3.09767 0.00001 0.00000 -0.01047 -0.01021 -3.10788 D22 0.07288 0.00179 0.00000 0.02369 0.02374 0.09662 D23 3.09511 -0.00191 0.00000 -0.04367 -0.04370 3.05141 D24 3.10851 -0.00080 0.00000 -0.01449 -0.01437 3.09413 D25 -0.15245 -0.00450 0.00000 -0.08186 -0.08181 -0.23426 D26 -1.61720 -0.00252 0.00000 -0.03461 -0.03437 -1.65157 D27 -1.72646 -0.00261 0.00000 -0.03438 -0.03416 -1.76062 D28 1.59977 0.00143 0.00000 0.03690 0.03705 1.63682 D29 1.49051 0.00134 0.00000 0.03713 0.03726 1.52777 D30 1.58800 0.00301 0.00000 0.05921 0.05910 1.64711 D31 -1.66826 -0.00051 0.00000 -0.00478 -0.00455 -1.67281 Item Value Threshold Converged? Maximum Force 0.021371 0.000450 NO RMS Force 0.004168 0.000300 NO Maximum Displacement 0.111622 0.001800 NO RMS Displacement 0.043230 0.001200 NO Predicted change in Energy=-1.182499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511868 0.223964 5.204432 2 1 0 2.860652 0.069394 6.211179 3 6 0 1.343484 -0.404177 4.819724 4 1 0 1.068271 -0.473118 3.807452 5 6 0 3.153055 1.167020 4.433037 6 1 0 4.041420 1.649549 4.793220 7 1 0 0.883627 -1.125982 5.468305 8 1 0 2.999287 1.204037 3.373145 9 6 0 0.606726 2.168106 4.138604 10 1 0 0.303684 2.374129 3.126878 11 6 0 -0.052257 1.167966 4.822345 12 1 0 0.165115 0.941192 5.816257 13 6 0 1.729762 2.801278 4.615082 14 1 0 2.231826 3.544077 4.025618 15 1 0 -0.907716 0.682919 4.394048 16 1 0 2.048501 2.716986 5.615636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076607 0.000000 3 C 1.381189 2.112396 0.000000 4 H 2.126370 3.047106 1.051280 0.000000 5 C 1.376781 2.109993 2.427496 2.725387 0.000000 6 H 2.130944 2.429344 3.390775 3.783791 1.073200 7 H 2.131467 2.426811 1.073838 1.794090 3.388206 8 H 2.133479 3.059587 2.724083 2.594281 1.071628 9 C 2.923224 3.712188 2.761046 2.701620 2.751846 10 H 3.716922 4.621990 3.415537 3.025655 3.358880 11 C 2.758961 3.408923 2.102316 2.231311 3.228868 12 H 2.529030 2.860404 2.047352 2.617492 3.300316 13 C 2.757094 3.360004 3.235125 3.436787 2.174788 14 H 3.534286 4.152773 4.124132 4.187996 2.581677 15 H 3.544138 4.228354 2.535918 2.363269 4.089711 16 H 2.568844 2.832667 3.297300 3.795675 2.240754 6 7 8 9 10 6 H 0.000000 7 H 4.258048 0.000000 8 H 1.816903 3.780833 0.000000 9 C 3.534763 3.563116 2.690669 0.000000 10 H 4.156005 4.250810 2.948904 1.076043 0.000000 11 C 4.122010 2.560340 3.378372 1.379145 2.110955 12 H 4.071132 2.215974 3.751055 2.124820 3.050454 13 C 2.588817 4.106983 2.388573 1.374463 2.104972 14 H 2.730033 5.070349 2.547647 2.132372 2.427806 15 H 5.058425 2.763162 4.071668 2.136485 2.435857 16 H 2.405726 4.018338 2.867364 2.135792 3.058733 11 12 13 14 15 11 C 0.000000 12 H 1.042372 0.000000 13 C 2.426161 2.711247 0.000000 14 H 3.390827 3.775274 1.072980 0.000000 15 H 1.072623 1.800098 3.390073 4.263647 0.000000 16 H 2.727995 2.596312 1.053474 1.801623 3.790637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434718 -0.055837 -0.242362 2 1 0 1.987947 -0.106783 -1.164546 3 6 0 1.056164 1.190019 0.218313 4 1 0 0.712963 1.327267 1.202471 5 6 0 0.995402 -1.234712 0.316907 6 1 0 1.294029 -2.177373 -0.100193 7 1 0 1.424798 2.075491 -0.264570 8 1 0 0.643136 -1.263006 1.328586 9 6 0 -1.448312 0.027804 0.233433 10 1 0 -2.010646 0.010505 1.150685 11 6 0 -0.997400 1.246649 -0.228231 12 1 0 -0.479131 1.340313 -1.127767 13 6 0 -1.083261 -1.176261 -0.319841 14 1 0 -1.427351 -2.100468 0.102924 15 1 0 -1.287382 2.158085 0.257271 16 1 0 -0.602233 -1.249996 -1.254177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6150126 3.8238943 2.3627128 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 230.2995205206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000072 -0.003949 0.005870 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.593161143 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011230704 -0.011026775 -0.002646828 2 1 -0.002511100 0.003379461 0.001297585 3 6 0.001819690 0.001840201 -0.005231841 4 1 0.007056889 -0.012910049 -0.017261407 5 6 -0.008029000 0.003023845 -0.007839448 6 1 0.001117250 -0.000768703 -0.000515809 7 1 -0.000349568 0.000295115 0.000400977 8 1 0.005528148 -0.005405201 -0.000074753 9 6 -0.010185144 0.012578819 0.004373021 10 1 0.000193400 -0.000439420 -0.000019264 11 6 0.011651828 -0.012045458 -0.010043646 12 1 -0.017682992 0.019790785 0.029754391 13 6 0.013573463 -0.015370041 -0.010231143 14 1 -0.001836154 0.002264978 0.000485371 15 1 -0.001663162 0.001596256 0.001116010 16 1 -0.009914252 0.013196187 0.016436784 ------------------------------------------------------------------- Cartesian Forces: Max 0.029754391 RMS 0.009525995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018652723 RMS 0.003649978 Search for a saddle point. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06197 0.00444 0.00694 0.01308 0.01458 Eigenvalues --- 0.01579 0.01776 0.02318 0.02619 0.02795 Eigenvalues --- 0.03311 0.03551 0.03740 0.04367 0.05419 Eigenvalues --- 0.08176 0.08220 0.08500 0.09196 0.10574 Eigenvalues --- 0.11831 0.12095 0.12771 0.15079 0.15463 Eigenvalues --- 0.16877 0.19396 0.23660 0.32130 0.33435 Eigenvalues --- 0.35886 0.38537 0.38868 0.39101 0.39814 Eigenvalues --- 0.40337 0.40348 0.40423 0.40511 0.46266 Eigenvalues --- 0.46703 0.54739 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D3 A21 1 0.27314 -0.25476 0.24396 0.23275 0.22380 D6 R10 D30 R7 R3 1 0.21630 -0.21278 0.19957 -0.19762 0.18711 RFO step: Lambda0=4.791967535D-05 Lambda=-2.63330998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03463847 RMS(Int)= 0.00140074 Iteration 2 RMS(Cart)= 0.00139546 RMS(Int)= 0.00056556 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00056555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03449 -0.00009 0.00000 -0.00059 -0.00059 2.03391 R2 2.61007 0.00098 0.00000 0.00029 0.00037 2.61044 R3 2.60174 -0.00048 0.00000 0.00386 0.00376 2.60550 R4 1.98663 0.00243 0.00000 0.01026 0.01034 1.99697 R5 2.02926 0.00019 0.00000 0.00109 0.00109 2.03035 R6 3.86893 0.01075 0.00000 0.12326 0.12352 3.99245 R7 4.94634 0.01865 0.00000 0.20056 0.20045 5.14679 R8 2.02805 0.00041 0.00000 0.00112 0.00112 2.02917 R9 2.02508 -0.00091 0.00000 0.00104 0.00104 2.02612 R10 4.23441 0.01130 0.00000 0.08494 0.08479 4.31920 R11 2.03343 -0.00012 0.00000 -0.00062 -0.00062 2.03280 R12 2.60621 0.00108 0.00000 0.00104 0.00113 2.60734 R13 2.59736 0.00067 0.00000 0.00414 0.00406 2.60142 R14 1.96980 0.00459 0.00000 0.01013 0.01027 1.98007 R15 2.02696 0.00016 0.00000 0.00076 0.00076 2.02772 R16 2.02764 0.00044 0.00000 0.00025 0.00025 2.02789 R17 1.99078 0.00444 0.00000 0.00820 0.00807 1.99885 A1 2.05920 0.00069 0.00000 0.00593 0.00583 2.06503 A2 2.06167 0.00055 0.00000 0.00548 0.00539 2.06706 A3 2.15246 -0.00159 0.00000 -0.01719 -0.01790 2.13456 A4 2.11703 -0.00019 0.00000 -0.00481 -0.00513 2.11191 A5 2.09407 -0.00032 0.00000 -0.00156 -0.00170 2.09237 A6 1.62328 -0.00016 0.00000 -0.00934 -0.00912 1.61416 A7 2.01018 -0.00051 0.00000 -0.00370 -0.00372 2.00647 A8 1.47188 -0.00217 0.00000 -0.01926 -0.01938 1.45250 A9 2.10069 -0.00111 0.00000 -0.00256 -0.00294 2.09774 A10 2.10713 0.00000 0.00000 -0.01410 -0.01527 2.09186 A11 1.51931 -0.00073 0.00000 -0.00156 -0.00182 1.51749 A12 2.02104 -0.00059 0.00000 -0.00724 -0.00826 2.01278 A13 1.49062 -0.00052 0.00000 -0.00077 -0.00075 1.48986 A14 2.01237 0.00584 0.00000 0.07094 0.07122 2.08359 A15 2.06056 0.00003 0.00000 0.00261 0.00245 2.06301 A16 2.05765 0.00042 0.00000 0.00335 0.00318 2.06084 A17 2.15630 -0.00083 0.00000 -0.01195 -0.01270 2.14360 A18 2.13040 0.00072 0.00000 0.00554 0.00473 2.13513 A19 2.10721 -0.00016 0.00000 -0.00267 -0.00321 2.10400 A20 2.03607 -0.00097 0.00000 -0.01118 -0.01166 2.02441 A21 1.36829 -0.00493 0.00000 -0.07788 -0.07733 1.29095 A22 0.99766 -0.00305 0.00000 -0.05524 -0.05506 0.94260 A23 2.10689 -0.00052 0.00000 0.00112 -0.00086 2.10603 A24 2.14076 -0.00075 0.00000 -0.01817 -0.02094 2.11982 A25 2.02149 0.00031 0.00000 -0.00229 -0.00433 2.01716 A26 1.26949 -0.00624 0.00000 -0.10255 -0.10328 1.16622 D1 -2.89667 0.00148 0.00000 0.00806 0.00809 -2.88858 D2 -0.14361 -0.00170 0.00000 -0.02305 -0.02310 -0.16671 D3 1.34322 -0.00429 0.00000 -0.05066 -0.05068 1.29254 D4 0.39833 0.00416 0.00000 0.05219 0.05222 0.45055 D5 -3.13180 0.00099 0.00000 0.02108 0.02103 -3.11077 D6 -1.64497 -0.00161 0.00000 -0.00653 -0.00656 -1.65152 D7 0.11760 0.00273 0.00000 0.04703 0.04680 0.16440 D8 2.89653 -0.00285 0.00000 -0.03135 -0.03102 2.86550 D9 -1.32975 0.00363 0.00000 0.04854 0.04839 -1.28136 D10 3.10558 0.00005 0.00000 0.00287 0.00266 3.10825 D11 -0.39868 -0.00553 0.00000 -0.07550 -0.07516 -0.47384 D12 1.65823 0.00096 0.00000 0.00438 0.00425 1.66248 D13 1.94065 0.00005 0.00000 0.00575 0.00570 1.94635 D14 -2.25085 -0.00027 0.00000 0.00490 0.00503 -2.24582 D15 -2.03946 -0.00176 0.00000 -0.02224 -0.02203 -2.06149 D16 2.13556 -0.00079 0.00000 -0.01993 -0.01937 2.11619 D17 0.10367 -0.00072 0.00000 -0.02177 -0.02149 0.08218 D18 -3.09951 0.00122 0.00000 0.02828 0.02840 -3.07112 D19 -0.11060 -0.00210 0.00000 -0.03907 -0.03913 -0.14973 D20 0.18639 0.00429 0.00000 0.07755 0.07762 0.26401 D21 -3.10788 0.00097 0.00000 0.01020 0.01009 -3.09779 D22 0.09662 0.00310 0.00000 0.06268 0.06247 0.15909 D23 3.05141 -0.00317 0.00000 -0.06499 -0.06475 2.98666 D24 3.09413 0.00000 0.00000 0.01344 0.01324 3.10737 D25 -0.23426 -0.00627 0.00000 -0.11423 -0.11397 -0.34823 D26 -1.65157 -0.00131 0.00000 -0.02787 -0.02776 -1.67933 D27 -1.76062 -0.00160 0.00000 -0.02671 -0.02692 -1.78754 D28 1.63682 0.00183 0.00000 0.03625 0.03627 1.67309 D29 1.52777 0.00153 0.00000 0.03741 0.03711 1.56489 D30 1.64711 0.00402 0.00000 0.07823 0.07757 1.72467 D31 -1.67281 -0.00205 0.00000 -0.04320 -0.04309 -1.71589 Item Value Threshold Converged? Maximum Force 0.018653 0.000450 NO RMS Force 0.003650 0.000300 NO Maximum Displacement 0.081643 0.001800 NO RMS Displacement 0.035382 0.001200 NO Predicted change in Energy=-1.093748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507624 0.231005 5.190750 2 1 0 2.838149 0.099191 6.206522 3 6 0 1.341364 -0.394492 4.794757 4 1 0 1.093951 -0.487547 3.771599 5 6 0 3.130753 1.186554 4.416377 6 1 0 4.019718 1.673400 4.770987 7 1 0 0.873151 -1.113284 5.441660 8 1 0 3.009308 1.172656 3.351189 9 6 0 0.619177 2.155527 4.149629 10 1 0 0.338309 2.333467 3.126589 11 6 0 -0.041158 1.162688 4.843838 12 1 0 0.136397 0.975917 5.859461 13 6 0 1.755728 2.769311 4.625632 14 1 0 2.259547 3.516144 4.042556 15 1 0 -0.901418 0.680890 4.420511 16 1 0 2.006707 2.745914 5.652904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076297 0.000000 3 C 1.381383 2.115932 0.000000 4 H 2.128093 3.052104 1.056752 0.000000 5 C 1.378773 2.114850 2.417600 2.714207 0.000000 6 H 2.131463 2.436185 3.383833 3.772080 1.073791 7 H 2.131096 2.432350 1.074416 1.797054 3.381897 8 H 2.126587 3.055249 2.705896 2.569360 1.072179 9 C 2.890320 3.658300 2.727699 2.711855 2.705194 10 H 3.658829 4.552710 3.351218 2.990845 3.282789 11 C 2.735813 3.358324 2.082927 2.271881 3.200673 12 H 2.573866 2.861566 2.112714 2.723565 3.330619 13 C 2.706973 3.286394 3.195302 3.431392 2.107036 14 H 3.488843 4.085718 4.086800 4.178705 2.515100 15 H 3.523809 4.184802 2.515269 2.401630 4.063756 16 H 2.605623 2.828945 3.322837 3.850675 2.285624 6 7 8 9 10 6 H 0.000000 7 H 4.256324 0.000000 8 H 1.813146 3.762812 0.000000 9 C 3.490303 3.524056 2.704860 0.000000 10 H 4.085647 4.186371 2.920986 1.075714 0.000000 11 C 4.093513 2.524559 3.396092 1.379745 2.112738 12 H 4.092853 2.254356 3.818867 2.132623 3.058153 13 C 2.519485 4.064405 2.396867 1.376611 2.108593 14 H 2.650381 5.031022 2.555790 2.133907 2.434928 15 H 5.032444 2.722296 4.084000 2.135448 2.437656 16 H 2.445461 4.027776 2.962809 2.129233 3.055475 11 12 13 14 15 11 C 0.000000 12 H 1.047807 0.000000 13 C 2.420258 2.713085 0.000000 14 H 3.387336 3.776461 1.073112 0.000000 15 H 1.073025 1.798521 3.385853 4.263005 0.000000 16 H 2.711999 2.583333 1.057746 1.802888 3.773633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419147 -0.019992 -0.253347 2 1 0 1.933336 -0.054993 -1.198227 3 6 0 1.012092 1.209952 0.225988 4 1 0 0.713454 1.330197 1.232508 5 6 0 0.997414 -1.206182 0.308892 6 1 0 1.310783 -2.143874 -0.110107 7 1 0 1.342285 2.109708 -0.259584 8 1 0 0.717816 -1.236760 1.343521 9 6 0 -1.427816 -0.009399 0.245288 10 1 0 -1.943396 -0.042534 1.188813 11 6 0 -1.019837 1.219190 -0.232014 12 1 0 -0.568353 1.334016 -1.170565 13 6 0 -1.016527 -1.199794 -0.310463 14 1 0 -1.330590 -2.136670 0.108103 15 1 0 -1.331112 2.123841 0.253883 16 1 0 -0.631068 -1.245585 -1.294409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134868 3.9270181 2.4141764 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 231.3039807936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000729 -0.003902 -0.013058 Ang= -1.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.603562905 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005272184 -0.014203219 -0.000817873 2 1 -0.002381467 0.002943730 0.001041861 3 6 0.004011853 0.000109168 -0.003426527 4 1 0.005992799 -0.009941192 -0.012518742 5 6 -0.005995525 0.007792286 -0.007133337 6 1 0.001403408 -0.001298960 -0.000512798 7 1 0.000157327 -0.000219034 -0.000052605 8 1 0.004151532 -0.003112710 -0.000251720 9 6 -0.014405281 0.007837854 0.003834943 10 1 -0.000104335 -0.000450999 -0.000042277 11 6 0.010753642 -0.008479334 -0.009789510 12 1 -0.014497049 0.018089916 0.023121853 13 6 0.016487425 -0.013703226 -0.006398763 14 1 -0.001941100 0.002393634 0.000297738 15 1 -0.001504821 0.001411498 0.000608925 16 1 -0.007400592 0.010830590 0.012038835 ------------------------------------------------------------------- Cartesian Forces: Max 0.023121853 RMS 0.008183451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014352962 RMS 0.003059506 Search for a saddle point. Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06270 0.00686 0.00940 0.01311 0.01494 Eigenvalues --- 0.01599 0.01834 0.02340 0.02625 0.02827 Eigenvalues --- 0.03293 0.03527 0.03991 0.04271 0.05391 Eigenvalues --- 0.08082 0.08320 0.08450 0.09170 0.10512 Eigenvalues --- 0.11608 0.11957 0.12591 0.14953 0.15337 Eigenvalues --- 0.16818 0.19197 0.23641 0.32252 0.33303 Eigenvalues --- 0.35728 0.38532 0.38856 0.39098 0.39861 Eigenvalues --- 0.40341 0.40346 0.40426 0.40514 0.46153 Eigenvalues --- 0.46648 0.54798 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 D6 1 0.31562 -0.28893 0.26878 0.23267 0.21442 D3 R3 A21 D25 D12 1 0.20834 0.18629 0.18475 -0.18469 0.17664 RFO step: Lambda0=1.025662186D-03 Lambda=-1.75495485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03582049 RMS(Int)= 0.00263060 Iteration 2 RMS(Cart)= 0.00329729 RMS(Int)= 0.00053419 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00053416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 -0.00011 0.00000 -0.00080 -0.00080 2.03311 R2 2.61044 -0.00173 0.00000 0.01349 0.01368 2.62412 R3 2.60550 0.00477 0.00000 -0.00078 -0.00064 2.60487 R4 1.99697 0.00129 0.00000 0.00841 0.00892 2.00589 R5 2.03035 0.00005 0.00000 -0.00028 -0.00028 2.03008 R6 3.99245 0.01052 0.00000 0.09574 0.09643 4.08888 R7 5.14679 0.01435 0.00000 0.22404 0.22342 5.37021 R8 2.02917 0.00040 0.00000 0.00263 0.00263 2.03180 R9 2.02612 -0.00018 0.00000 -0.00153 -0.00153 2.02459 R10 4.31920 0.00710 0.00000 0.10046 0.10034 4.41954 R11 2.03280 -0.00001 0.00000 -0.00026 -0.00026 2.03254 R12 2.60734 -0.00207 0.00000 0.00814 0.00800 2.61534 R13 2.60142 0.00538 0.00000 -0.00088 -0.00106 2.60035 R14 1.98007 0.00435 0.00000 0.00394 0.00394 1.98401 R15 2.02772 0.00033 0.00000 0.00020 0.00020 2.02792 R16 2.02789 0.00059 0.00000 0.00166 0.00166 2.02955 R17 1.99885 0.00398 0.00000 0.02005 0.02004 2.01889 A1 2.06503 0.00029 0.00000 0.00114 0.00089 2.06592 A2 2.06706 -0.00002 0.00000 0.00384 0.00357 2.07063 A3 2.13456 -0.00070 0.00000 -0.01312 -0.01368 2.12089 A4 2.11191 -0.00025 0.00000 -0.01509 -0.01600 2.09591 A5 2.09237 -0.00034 0.00000 -0.00480 -0.00525 2.08712 A6 1.61416 -0.00056 0.00000 -0.02384 -0.02432 1.58983 A7 2.00647 -0.00026 0.00000 -0.00358 -0.00434 2.00213 A8 1.45250 0.00006 0.00000 -0.00863 -0.00875 1.44374 A9 2.09774 -0.00120 0.00000 -0.00672 -0.00665 2.09109 A10 2.09186 0.00023 0.00000 0.00245 0.00227 2.09412 A11 1.51749 -0.00019 0.00000 0.00649 0.00603 1.52352 A12 2.01278 -0.00069 0.00000 -0.00630 -0.00644 2.00635 A13 1.48986 -0.00041 0.00000 0.00943 0.00968 1.49955 A14 2.08359 0.00414 0.00000 0.00690 0.00703 2.09062 A15 2.06301 -0.00016 0.00000 -0.00064 -0.00062 2.06238 A16 2.06084 0.00063 0.00000 0.01161 0.01163 2.07246 A17 2.14360 -0.00095 0.00000 -0.01846 -0.01952 2.12409 A18 2.13513 -0.00001 0.00000 -0.00884 -0.01023 2.12490 A19 2.10400 -0.00010 0.00000 0.00138 0.00039 2.10439 A20 2.02441 -0.00044 0.00000 -0.00877 -0.00978 2.01463 A21 1.29095 -0.00251 0.00000 -0.09510 -0.09547 1.19548 A22 0.94260 -0.00130 0.00000 -0.06983 -0.06948 0.87312 A23 2.10603 -0.00067 0.00000 -0.00256 -0.00389 2.10214 A24 2.11982 -0.00139 0.00000 -0.03225 -0.03415 2.08567 A25 2.01716 0.00044 0.00000 0.00740 0.00565 2.02281 A26 1.16622 -0.00548 0.00000 -0.04647 -0.04660 1.11961 D1 -2.88858 0.00098 0.00000 0.03121 0.03136 -2.85722 D2 -0.16671 -0.00142 0.00000 -0.03434 -0.03424 -0.20095 D3 1.29254 -0.00167 0.00000 -0.05787 -0.05803 1.23451 D4 0.45055 0.00349 0.00000 0.07883 0.07898 0.52953 D5 -3.11077 0.00109 0.00000 0.01328 0.01338 -3.09739 D6 -1.65152 0.00084 0.00000 -0.01025 -0.01041 -1.66193 D7 0.16440 0.00299 0.00000 0.04046 0.04035 0.20476 D8 2.86550 -0.00145 0.00000 0.01162 0.01175 2.87725 D9 -1.28136 0.00343 0.00000 0.02478 0.02478 -1.25657 D10 3.10825 0.00052 0.00000 -0.00751 -0.00769 3.10055 D11 -0.47384 -0.00393 0.00000 -0.03634 -0.03629 -0.51014 D12 1.66248 0.00095 0.00000 -0.02318 -0.02326 1.63922 D13 1.94635 0.00029 0.00000 0.04491 0.04467 1.99101 D14 -2.24582 0.00001 0.00000 0.04291 0.04269 -2.20313 D15 -2.06149 -0.00133 0.00000 -0.00433 -0.00390 -2.06539 D16 2.11619 -0.00019 0.00000 0.00431 0.00452 2.12070 D17 0.08218 0.00006 0.00000 0.00477 0.00486 0.08704 D18 -3.07112 0.00136 0.00000 0.05366 0.05363 -3.01748 D19 -0.14973 -0.00176 0.00000 -0.03718 -0.03715 -0.18688 D20 0.26401 0.00416 0.00000 0.09791 0.09798 0.36198 D21 -3.09779 0.00105 0.00000 0.00707 0.00719 -3.09060 D22 0.15909 0.00314 0.00000 0.06825 0.06789 0.22697 D23 2.98666 -0.00300 0.00000 -0.03470 -0.03433 2.95233 D24 3.10737 0.00025 0.00000 0.02278 0.02199 3.12936 D25 -0.34823 -0.00588 0.00000 -0.08018 -0.08023 -0.42847 D26 -1.67933 -0.00150 0.00000 -0.07531 -0.07462 -1.75395 D27 -1.78754 -0.00127 0.00000 -0.05423 -0.05387 -1.84141 D28 1.67309 0.00144 0.00000 0.01046 0.01058 1.68367 D29 1.56489 0.00167 0.00000 0.03154 0.03133 1.59621 D30 1.72467 0.00403 0.00000 0.03300 0.03203 1.75670 D31 -1.71589 -0.00198 0.00000 -0.06627 -0.06691 -1.78280 Item Value Threshold Converged? Maximum Force 0.014353 0.000450 NO RMS Force 0.003060 0.000300 NO Maximum Displacement 0.106335 0.001800 NO RMS Displacement 0.038156 0.001200 NO Predicted change in Energy=-7.541047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502030 0.221150 5.179664 2 1 0 2.800194 0.100486 6.206329 3 6 0 1.322362 -0.379475 4.760252 4 1 0 1.127843 -0.504257 3.724242 5 6 0 3.133329 1.180013 4.416691 6 1 0 4.025051 1.654473 4.785117 7 1 0 0.834848 -1.093427 5.397951 8 1 0 3.037901 1.163560 3.349708 9 6 0 0.621791 2.152774 4.153705 10 1 0 0.335642 2.295909 3.126821 11 6 0 -0.005800 1.150834 4.873179 12 1 0 0.148166 1.032187 5.904919 13 6 0 1.763941 2.766791 4.614124 14 1 0 2.240766 3.534502 4.033852 15 1 0 -0.868835 0.652046 4.475695 16 1 0 1.968076 2.779773 5.662712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.388623 2.122614 0.000000 4 H 2.129051 3.053396 1.061473 0.000000 5 C 1.378436 2.116403 2.414465 2.708915 0.000000 6 H 2.128303 2.436184 3.382616 3.765552 1.075183 7 H 2.134305 2.437517 1.074270 1.798407 3.378523 8 H 2.126978 3.057273 2.704379 2.563242 1.071368 9 C 2.884279 3.629131 2.696477 2.738675 2.706151 10 H 3.634835 4.514119 3.286243 2.970761 3.276590 11 C 2.692111 3.279349 2.029437 2.311824 3.172281 12 H 2.593155 2.827042 2.163744 2.841791 3.338843 13 C 2.710148 3.273854 3.180462 3.449096 2.105249 14 H 3.515601 4.101839 4.085382 4.200717 2.546930 15 H 3.470443 4.094031 2.438515 2.426611 4.037270 16 H 2.658006 2.857712 3.348467 3.904934 2.338721 6 7 8 9 10 6 H 0.000000 7 H 4.254869 0.000000 8 H 1.809933 3.760682 0.000000 9 C 3.497022 3.483011 2.731766 0.000000 10 H 4.095500 4.110333 2.938383 1.075574 0.000000 11 C 4.063148 2.453321 3.403710 1.383979 2.116021 12 H 4.083066 2.290586 3.859654 2.132319 3.057772 13 C 2.525690 4.047083 2.406673 1.376048 2.115145 14 H 2.698625 5.025445 2.593230 2.131811 2.446695 15 H 5.005069 2.607637 4.097814 2.139585 2.443872 16 H 2.503521 4.044253 3.017724 2.117242 3.054457 11 12 13 14 15 11 C 0.000000 12 H 1.049891 0.000000 13 C 2.410479 2.699210 0.000000 14 H 3.381331 3.760512 1.073992 0.000000 15 H 1.073131 1.794847 3.379766 4.263026 0.000000 16 H 2.678245 2.534718 1.068352 1.815808 3.739558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411452 -0.088961 -0.262610 2 1 0 1.883588 -0.131491 -1.228416 3 6 0 1.048959 1.153535 0.240459 4 1 0 0.825674 1.265395 1.272135 5 6 0 0.936012 -1.257728 0.292391 6 1 0 1.204275 -2.203746 -0.142467 7 1 0 1.405216 2.045228 -0.241225 8 1 0 0.686834 -1.293342 1.333770 9 6 0 -1.420881 0.071608 0.258133 10 1 0 -1.902555 0.090904 1.219631 11 6 0 -0.918747 1.259120 -0.244930 12 1 0 -0.537359 1.328346 -1.220645 13 6 0 -1.084229 -1.145268 -0.289032 14 1 0 -1.476997 -2.055276 0.124582 15 1 0 -1.156153 2.194486 0.224475 16 1 0 -0.767918 -1.194343 -1.308303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172154 3.9711067 2.4411260 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 231.7010683847 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 -0.000156 -0.004073 0.027295 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724579. 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) = -231.610968789 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0012 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 0.006763100 -0.007315563 -0.003082743 2 1 -0.001709091 0.002451665 0.000786460 3 6 -0.002189800 0.004521433 -0.002862697 4 1 0.004400199 -0.007481995 -0.009044485 5 6 -0.000696223 0.000347045 -0.001922822 6 1 0.000091659 -0.000400062 -0.000549302 7 1 0.001147391 -0.001957499 -0.000359394 8 1 0.002148997 -0.001934851 -0.000807482 9 6 -0.007009112 0.008979209 0.001213839 10 1 0.000322820 -0.000056155 -0.000078133 11 6 0.010973953 -0.017830103 -0.009247767 12 1 -0.012031770 0.016017523 0.020580295 13 6 0.003928836 -0.006509542 0.001615286 14 1 0.000555993 -0.000174337 0.000301204 15 1 -0.003141980 0.003271192 0.000714721 16 1 -0.003554973 0.008072041 0.002743019 ------------------------------------------------------------------- Cartesian Forces: Max 0.020580295 RMS 0.006414958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010242847 RMS 0.002324765 Search for a saddle point. Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06693 0.00543 0.00836 0.01296 0.01482 Eigenvalues --- 0.01757 0.01956 0.02324 0.02751 0.02789 Eigenvalues --- 0.03299 0.03544 0.04098 0.04320 0.05399 Eigenvalues --- 0.07975 0.08287 0.08410 0.09151 0.10459 Eigenvalues --- 0.11325 0.11751 0.12610 0.14787 0.15206 Eigenvalues --- 0.16784 0.18995 0.23606 0.32113 0.33212 Eigenvalues --- 0.35567 0.38535 0.38848 0.39095 0.39880 Eigenvalues --- 0.40341 0.40347 0.40438 0.40518 0.46129 Eigenvalues --- 0.46586 0.54800 Eigenvectors required to have negative eigenvalues: A26 R6 A14 A21 D3 1 -0.26403 0.26392 0.25443 0.22162 0.22085 D30 D6 R10 R3 D12 1 0.21572 0.21221 -0.20227 0.18667 0.18048 RFO step: Lambda0=8.213587731D-05 Lambda=-1.39218465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03371200 RMS(Int)= 0.00152480 Iteration 2 RMS(Cart)= 0.00139460 RMS(Int)= 0.00076269 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00076268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 0.00027 0.00027 2.03338 R2 2.62412 0.00139 0.00000 -0.00847 -0.00853 2.61559 R3 2.60487 -0.00019 0.00000 0.01145 0.01111 2.61598 R4 2.00589 0.00082 0.00000 0.00688 0.00690 2.01280 R5 2.03008 0.00057 0.00000 0.00214 0.00214 2.03221 R6 4.08888 0.00671 0.00000 0.15686 0.15669 4.24557 R7 5.37021 0.01024 0.00000 0.18883 0.18871 5.55891 R8 2.03180 -0.00029 0.00000 -0.00010 -0.00010 2.03170 R9 2.02459 0.00064 0.00000 0.00536 0.00536 2.02995 R10 4.41954 0.00632 0.00000 0.06154 0.06186 4.48140 R11 2.03254 -0.00002 0.00000 -0.00052 -0.00052 2.03202 R12 2.61534 0.00290 0.00000 -0.00032 -0.00001 2.61533 R13 2.60035 0.00226 0.00000 0.01855 0.01860 2.61895 R14 1.98401 0.00550 0.00000 0.01756 0.01795 2.00196 R15 2.02792 0.00074 0.00000 0.00187 0.00187 2.02979 R16 2.02955 -0.00004 0.00000 0.00145 0.00145 2.03100 R17 2.01889 -0.00180 0.00000 -0.00144 -0.00181 2.01709 A1 2.06592 -0.00009 0.00000 0.00200 0.00206 2.06798 A2 2.07063 -0.00021 0.00000 -0.00363 -0.00381 2.06683 A3 2.12089 -0.00005 0.00000 -0.00687 -0.00748 2.11341 A4 2.09591 -0.00060 0.00000 -0.01403 -0.01481 2.08110 A5 2.08712 -0.00063 0.00000 -0.00671 -0.00740 2.07973 A6 1.58983 0.00125 0.00000 0.00882 0.00902 1.59885 A7 2.00213 -0.00049 0.00000 -0.00689 -0.00748 1.99465 A8 1.44374 -0.00027 0.00000 0.02375 0.02409 1.46783 A9 2.09109 0.00019 0.00000 -0.00175 -0.00190 2.08919 A10 2.09412 -0.00054 0.00000 -0.01503 -0.01594 2.07819 A11 1.52352 -0.00030 0.00000 0.01227 0.01207 1.53559 A12 2.00635 -0.00043 0.00000 -0.00630 -0.00668 1.99967 A13 1.49955 0.00008 0.00000 -0.01047 -0.01073 1.48882 A14 2.09062 0.00206 0.00000 0.04900 0.04958 2.14020 A15 2.06238 0.00010 0.00000 0.00243 0.00190 2.06428 A16 2.07246 -0.00026 0.00000 -0.00867 -0.00918 2.06328 A17 2.12409 -0.00028 0.00000 -0.00456 -0.00469 2.11940 A18 2.12490 -0.00205 0.00000 -0.01721 -0.01993 2.10497 A19 2.10439 0.00013 0.00000 -0.00938 -0.01298 2.09140 A20 2.01463 0.00068 0.00000 -0.01191 -0.01538 1.99925 A21 1.19548 -0.00466 0.00000 -0.09072 -0.09065 1.10483 A22 0.87312 -0.00360 0.00000 -0.07489 -0.07537 0.79775 A23 2.10214 -0.00042 0.00000 -0.00820 -0.00822 2.09392 A24 2.08567 0.00165 0.00000 0.01293 0.01188 2.09754 A25 2.02281 -0.00160 0.00000 -0.01950 -0.01923 2.00358 A26 1.11961 -0.00262 0.00000 -0.07235 -0.07182 1.04779 D1 -2.85722 0.00136 0.00000 0.00528 0.00523 -2.85199 D2 -0.20095 -0.00278 0.00000 -0.06059 -0.06035 -0.26130 D3 1.23451 -0.00234 0.00000 -0.02783 -0.02728 1.20723 D4 0.52953 0.00302 0.00000 0.04551 0.04551 0.57504 D5 -3.09739 -0.00112 0.00000 -0.02037 -0.02007 -3.11746 D6 -1.66193 -0.00068 0.00000 0.01240 0.01300 -1.64893 D7 0.20476 0.00121 0.00000 0.03671 0.03668 0.24144 D8 2.87725 -0.00078 0.00000 -0.02047 -0.02010 2.85715 D9 -1.25657 0.00132 0.00000 0.04150 0.04189 -1.21468 D10 3.10055 -0.00044 0.00000 -0.00285 -0.00277 3.09778 D11 -0.51014 -0.00243 0.00000 -0.06004 -0.05956 -0.56969 D12 1.63922 -0.00033 0.00000 0.00194 0.00244 1.64166 D13 1.99101 0.00030 0.00000 0.00159 0.00201 1.99303 D14 -2.20313 -0.00049 0.00000 -0.00759 -0.00743 -2.21056 D15 -2.06539 0.00031 0.00000 0.01423 0.01422 -2.05117 D16 2.12070 0.00009 0.00000 0.01634 0.01650 2.13720 D17 0.08704 0.00013 0.00000 0.01995 0.02062 0.10766 D18 -3.01748 0.00210 0.00000 0.06177 0.06150 -2.95598 D19 -0.18688 -0.00256 0.00000 -0.08880 -0.08852 -0.27540 D20 0.36198 0.00426 0.00000 0.11505 0.11466 0.47664 D21 -3.09060 -0.00039 0.00000 -0.03551 -0.03536 -3.12596 D22 0.22697 0.00068 0.00000 0.01101 0.01107 0.23804 D23 2.95233 -0.00068 0.00000 -0.03383 -0.03401 2.91832 D24 3.12936 -0.00144 0.00000 -0.04111 -0.04060 3.08876 D25 -0.42847 -0.00281 0.00000 -0.08595 -0.08568 -0.51415 D26 -1.75395 -0.00161 0.00000 -0.04977 -0.04946 -1.80341 D27 -1.84141 -0.00201 0.00000 -0.05077 -0.05062 -1.89203 D28 1.68367 0.00288 0.00000 0.09307 0.09266 1.77633 D29 1.59621 0.00248 0.00000 0.09207 0.09150 1.68771 D30 1.75670 0.00140 0.00000 0.04994 0.05060 1.80730 D31 -1.78280 0.00033 0.00000 0.00927 0.00982 -1.77298 Item Value Threshold Converged? Maximum Force 0.010243 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.111686 0.001800 NO RMS Displacement 0.033967 0.001200 NO Predicted change in Energy=-6.489580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498701 0.223573 5.164827 2 1 0 2.787638 0.120734 6.196210 3 6 0 1.321469 -0.372148 4.746501 4 1 0 1.151257 -0.512855 3.704521 5 6 0 3.116528 1.199401 4.401686 6 1 0 4.008322 1.676092 4.766890 7 1 0 0.856097 -1.110845 5.374387 8 1 0 3.043321 1.149004 3.331165 9 6 0 0.624420 2.137935 4.169548 10 1 0 0.370689 2.260365 3.131811 11 6 0 -0.002175 1.131302 4.883311 12 1 0 0.089064 1.080466 5.937542 13 6 0 1.778829 2.745107 4.637917 14 1 0 2.273273 3.490361 4.041911 15 1 0 -0.887757 0.668545 4.489193 16 1 0 1.957630 2.820304 5.687541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 C 1.384108 2.119962 0.000000 4 H 2.119063 3.047571 1.065126 0.000000 5 C 1.384317 2.119435 2.410580 2.698176 0.000000 6 H 2.132398 2.439706 3.378592 3.752725 1.075130 7 H 2.126672 2.433728 1.075400 1.798099 3.375341 8 H 2.124935 3.054700 2.698490 2.545796 1.074204 9 C 2.858022 3.585522 2.668195 2.742352 2.673076 10 H 3.579122 4.450866 3.231305 2.937352 3.205911 11 C 2.675369 3.244689 2.007763 2.328777 3.156407 12 H 2.671648 2.875812 2.246661 2.941650 3.396842 13 C 2.674693 3.214546 3.152498 3.446649 2.057778 14 H 3.461742 4.032364 4.039969 4.171150 2.467593 15 H 3.481750 4.089319 2.455592 2.483746 4.040268 16 H 2.703516 2.869728 3.388511 3.961383 2.371454 6 7 8 9 10 6 H 0.000000 7 H 4.251188 0.000000 8 H 1.808413 3.750415 0.000000 9 C 3.467118 3.472733 2.744440 0.000000 10 H 4.030786 4.077968 2.901349 1.075299 0.000000 11 C 4.049004 2.450512 3.418261 1.383975 2.116970 12 H 4.133495 2.389000 3.940244 2.128532 3.056730 13 C 2.475897 4.032640 2.419521 1.385889 2.118062 14 H 2.612960 4.995495 2.565168 2.136367 2.441516 15 H 5.006382 2.644016 4.126166 2.132595 2.441325 16 H 2.522332 4.094554 3.086175 2.132458 3.060012 11 12 13 14 15 11 C 0.000000 12 H 1.059392 0.000000 13 C 2.415897 2.704692 0.000000 14 H 3.383900 3.764543 1.074757 0.000000 15 H 1.074119 1.794874 3.383033 4.260848 0.000000 16 H 2.709307 2.565361 1.067397 1.804634 3.763288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401166 0.012083 -0.271071 2 1 0 1.841529 -0.001353 -1.252759 3 6 0 0.954282 1.220146 0.235519 4 1 0 0.766707 1.308731 1.280249 5 6 0 1.000922 -1.189412 0.287989 6 1 0 1.329305 -2.115562 -0.148262 7 1 0 1.267123 2.134250 -0.236743 8 1 0 0.810396 -1.235888 1.344140 9 6 0 -1.405230 -0.025201 0.268412 10 1 0 -1.836604 -0.051440 1.253041 11 6 0 -0.997148 1.197189 -0.236188 12 1 0 -0.724857 1.296319 -1.255178 13 6 0 -0.973813 -1.217996 -0.289984 14 1 0 -1.266253 -2.153772 0.150362 15 1 0 -1.335997 2.105840 0.225617 16 1 0 -0.732427 -1.267982 -1.328526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5988421 4.0522821 2.4751617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2619880139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999343 -0.000290 -0.004658 -0.035932 Ang= -4.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.616287031 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0013 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 0.010096864 -0.003159909 0.000340198 2 1 -0.001314397 0.001716803 0.000466582 3 6 -0.004040285 -0.001105935 -0.003070146 4 1 0.002182207 -0.005094715 -0.006575994 5 6 -0.001569220 -0.001449322 0.000535694 6 1 0.000725795 -0.000963326 -0.000232930 7 1 0.000024131 -0.000488355 -0.000309432 8 1 0.000625745 0.000701559 0.000578739 9 6 -0.001421883 0.011469356 0.001584901 10 1 -0.000083669 0.000049992 -0.000177074 11 6 0.005915334 -0.009824483 -0.001886980 12 1 -0.007424354 0.010224414 0.011572815 13 6 0.001222078 -0.007477663 -0.006658541 14 1 -0.001705018 0.001512453 0.000245534 15 1 -0.000761388 0.000313045 -0.000401063 16 1 -0.002471939 0.003576085 0.003987698 ------------------------------------------------------------------- Cartesian Forces: Max 0.011572815 RMS 0.004409292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007162773 RMS 0.001872415 Search for a saddle point. Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06565 0.00602 0.00897 0.01392 0.01584 Eigenvalues --- 0.01834 0.01935 0.02388 0.02729 0.02855 Eigenvalues --- 0.03265 0.03776 0.04073 0.04559 0.05379 Eigenvalues --- 0.07827 0.08284 0.08636 0.09186 0.10413 Eigenvalues --- 0.10978 0.11483 0.12685 0.14640 0.15042 Eigenvalues --- 0.16766 0.18688 0.23723 0.32248 0.33129 Eigenvalues --- 0.35459 0.38563 0.38844 0.39092 0.39975 Eigenvalues --- 0.40338 0.40344 0.40437 0.40526 0.46076 Eigenvalues --- 0.46547 0.54811 Eigenvectors required to have negative eigenvalues: A21 A14 A26 D3 R7 1 0.24968 0.23765 -0.23123 0.23023 -0.22948 R10 R6 D6 D30 A22 1 -0.21768 0.20964 0.20939 0.20289 0.18620 RFO step: Lambda0=8.107712908D-04 Lambda=-6.11419821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.04573755 RMS(Int)= 0.00273889 Iteration 2 RMS(Cart)= 0.00289203 RMS(Int)= 0.00109220 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00109218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00007 0.00000 -0.00063 -0.00063 2.03275 R2 2.61559 0.00559 0.00000 -0.00025 0.00022 2.61580 R3 2.61598 -0.00112 0.00000 0.03078 0.03112 2.64710 R4 2.01280 0.00134 0.00000 0.00634 0.00737 2.02017 R5 2.03221 0.00014 0.00000 0.00157 0.00157 2.03378 R6 4.24557 0.00446 0.00000 0.20227 0.20365 4.44922 R7 5.55891 0.00716 0.00000 0.13691 0.13556 5.69447 R8 2.03170 0.00010 0.00000 -0.00046 -0.00046 2.03124 R9 2.02995 -0.00065 0.00000 0.00617 0.00617 2.03612 R10 4.48140 0.00312 0.00000 -0.00653 -0.00664 4.47476 R11 2.03202 0.00020 0.00000 0.00028 0.00028 2.03230 R12 2.61533 0.00442 0.00000 -0.01160 -0.01194 2.60339 R13 2.61895 -0.00355 0.00000 0.00816 0.00770 2.62665 R14 2.00196 0.00309 0.00000 0.00598 0.00602 2.00798 R15 2.02979 0.00064 0.00000 0.00166 0.00166 2.03145 R16 2.03100 0.00013 0.00000 -0.00020 -0.00020 2.03080 R17 2.01709 0.00376 0.00000 0.01290 0.01284 2.02993 A1 2.06798 0.00017 0.00000 0.00023 0.00006 2.06804 A2 2.06683 0.00030 0.00000 -0.00723 -0.00759 2.05923 A3 2.11341 -0.00089 0.00000 -0.00641 -0.00712 2.10629 A4 2.08110 0.00048 0.00000 0.01471 0.01356 2.09466 A5 2.07973 -0.00071 0.00000 0.00010 0.00081 2.08053 A6 1.59885 -0.00100 0.00000 -0.05707 -0.05555 1.54330 A7 1.99465 -0.00021 0.00000 0.00366 0.00304 1.99770 A8 1.46783 0.00016 0.00000 0.07451 0.07377 1.54160 A9 2.08919 -0.00053 0.00000 -0.00671 -0.00775 2.08144 A10 2.07819 0.00049 0.00000 -0.02798 -0.03014 2.04804 A11 1.53559 0.00082 0.00000 0.03257 0.03300 1.56858 A12 1.99967 -0.00036 0.00000 -0.01229 -0.01390 1.98577 A13 1.48882 0.00110 0.00000 0.01298 0.01251 1.50133 A14 2.14020 -0.00131 0.00000 0.04665 0.04739 2.18759 A15 2.06428 0.00036 0.00000 0.02734 0.02701 2.09129 A16 2.06328 0.00003 0.00000 0.00580 0.00597 2.06925 A17 2.11940 -0.00083 0.00000 -0.05158 -0.05410 2.06530 A18 2.10497 -0.00078 0.00000 -0.07413 -0.07793 2.02704 A19 2.09140 -0.00046 0.00000 0.00258 -0.00014 2.09126 A20 1.99925 0.00008 0.00000 0.01829 0.01550 2.01476 A21 1.10483 0.00006 0.00000 -0.03048 -0.03206 1.07277 A22 0.79775 0.00045 0.00000 -0.04045 -0.04002 0.75773 A23 2.09392 -0.00049 0.00000 0.00284 0.00161 2.09553 A24 2.09754 -0.00106 0.00000 -0.03201 -0.03549 2.06205 A25 2.00358 0.00038 0.00000 -0.01436 -0.01568 1.98791 A26 1.04779 0.00345 0.00000 -0.03447 -0.03333 1.01446 D1 -2.85199 -0.00022 0.00000 -0.06651 -0.06579 -2.91778 D2 -0.26130 -0.00116 0.00000 -0.02887 -0.02893 -0.29023 D3 1.20723 -0.00151 0.00000 0.02464 0.02449 1.23172 D4 0.57504 0.00142 0.00000 -0.01191 -0.01143 0.56361 D5 -3.11746 0.00048 0.00000 0.02573 0.02544 -3.09202 D6 -1.64893 0.00013 0.00000 0.07924 0.07885 -1.57007 D7 0.24144 0.00130 0.00000 0.07004 0.06958 0.31102 D8 2.85715 0.00034 0.00000 -0.03193 -0.03129 2.82586 D9 -1.21468 -0.00050 0.00000 0.03553 0.03579 -1.17889 D10 3.09778 -0.00036 0.00000 0.01665 0.01670 3.11448 D11 -0.56969 -0.00132 0.00000 -0.08532 -0.08417 -0.65386 D12 1.64166 -0.00216 0.00000 -0.01786 -0.01708 1.62457 D13 1.99303 0.00163 0.00000 0.05652 0.05705 2.05007 D14 -2.21056 0.00101 0.00000 0.06057 0.05935 -2.15121 D15 -2.05117 -0.00020 0.00000 -0.02725 -0.02717 -2.07835 D16 2.13720 0.00053 0.00000 -0.01559 -0.01533 2.12187 D17 0.10766 0.00052 0.00000 -0.01995 -0.01899 0.08868 D18 -2.95598 0.00198 0.00000 0.05708 0.05567 -2.90031 D19 -0.27540 -0.00087 0.00000 -0.07024 -0.06999 -0.34539 D20 0.47664 0.00368 0.00000 0.12797 0.12686 0.60350 D21 -3.12596 0.00083 0.00000 0.00065 0.00119 -3.12477 D22 0.23804 0.00193 0.00000 0.04950 0.04894 0.28698 D23 2.91832 -0.00086 0.00000 -0.06154 -0.06219 2.85613 D24 3.08876 0.00028 0.00000 -0.01788 -0.01777 3.07099 D25 -0.51415 -0.00250 0.00000 -0.12891 -0.12890 -0.64305 D26 -1.80341 -0.00270 0.00000 -0.08347 -0.08300 -1.88642 D27 -1.89203 -0.00206 0.00000 -0.04355 -0.04330 -1.93534 D28 1.77633 0.00013 0.00000 0.03985 0.03963 1.81596 D29 1.68771 0.00077 0.00000 0.07977 0.07933 1.76704 D30 1.80730 0.00091 0.00000 0.08103 0.08000 1.88730 D31 -1.77298 -0.00193 0.00000 -0.01990 -0.01971 -1.79270 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.212797 0.001800 NO RMS Displacement 0.046823 0.001200 NO Predicted change in Energy=-3.033725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513488 0.187352 5.168048 2 1 0 2.783600 0.104943 6.205999 3 6 0 1.350787 -0.428116 4.737469 4 1 0 1.161061 -0.540607 3.691444 5 6 0 3.100268 1.212852 4.415557 6 1 0 3.989117 1.692098 4.783861 7 1 0 0.895026 -1.181308 5.356545 8 1 0 3.070259 1.118765 3.342624 9 6 0 0.586612 2.173968 4.156023 10 1 0 0.326704 2.313100 3.121772 11 6 0 0.014950 1.146428 4.873865 12 1 0 0.128295 1.193073 5.929351 13 6 0 1.775915 2.722191 4.621867 14 1 0 2.279879 3.479791 4.050079 15 1 0 -0.896607 0.694443 4.526892 16 1 0 1.907950 2.818367 5.683567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.384223 2.119832 0.000000 4 H 2.130573 3.061430 1.069027 0.000000 5 C 1.400787 2.129184 2.420142 2.712837 0.000000 6 H 2.142275 2.448430 3.385003 3.765136 1.074885 7 H 2.127953 2.437771 1.076230 1.803839 3.388297 8 H 2.123604 3.051053 2.700929 2.553474 1.077468 9 C 2.946809 3.648290 2.773605 2.813315 2.703621 10 H 3.672611 4.519375 3.342677 3.027263 3.252243 11 C 2.692408 3.244178 2.069360 2.357493 3.119879 12 H 2.698185 2.882916 2.354426 3.013384 3.335354 13 C 2.695874 3.221008 3.180965 3.448128 2.018560 14 H 3.484908 4.036252 4.075225 4.188553 2.438366 15 H 3.506703 4.087888 2.520964 2.541126 4.031892 16 H 2.748577 2.898684 3.427125 3.976067 2.367942 6 7 8 9 10 6 H 0.000000 7 H 4.261201 0.000000 8 H 1.802824 3.752047 0.000000 9 C 3.493339 3.576905 2.818435 0.000000 10 H 4.069577 4.186656 3.000385 1.075446 0.000000 11 C 4.012463 2.534930 3.417656 1.377655 2.127944 12 H 4.057970 2.560013 3.918142 2.077716 3.029246 13 C 2.446549 4.068541 2.425442 1.389964 2.125524 14 H 2.579880 5.034930 2.588366 2.140923 2.457197 15 H 4.993160 2.723365 4.161558 2.127551 2.467975 16 H 2.531642 4.138885 3.117631 2.120042 3.052610 11 12 13 14 15 11 C 0.000000 12 H 1.062579 0.000000 13 C 2.376453 2.600456 0.000000 14 H 3.354565 3.659243 1.074653 0.000000 15 H 1.074996 1.807193 3.356062 4.251538 0.000000 16 H 2.652253 2.422636 1.074193 1.801137 3.703308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421449 -0.192803 -0.268988 2 1 0 1.829424 -0.273599 -1.261018 3 6 0 1.181313 1.069660 0.245399 4 1 0 0.974127 1.192198 1.286973 5 6 0 0.790744 -1.318562 0.276064 6 1 0 0.974416 -2.284936 -0.157252 7 1 0 1.642627 1.923070 -0.220597 8 1 0 0.654096 -1.340485 1.344607 9 6 0 -1.450284 0.193813 0.267071 10 1 0 -1.897465 0.234880 1.244276 11 6 0 -0.815705 1.305041 -0.243237 12 1 0 -0.596968 1.283110 -1.282828 13 6 0 -1.134583 -1.049796 -0.267502 14 1 0 -1.563594 -1.941044 0.152625 15 1 0 -1.030261 2.276897 0.163060 16 1 0 -0.944011 -1.114209 -1.322690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6585716 3.9107655 2.4356427 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 231.1269070090 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997145 0.002423 0.000383 0.075467 Ang= 8.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724535. 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) = -231.617043142 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 -0.003651389 0.001889480 -0.003630244 2 1 -0.000797660 -0.000120427 0.000391260 3 6 0.007926775 0.001371548 -0.001224360 4 1 0.002575189 -0.002741685 -0.003284470 5 6 -0.007152871 0.002113338 -0.002983932 6 1 0.001108882 -0.001020829 0.000677333 7 1 -0.001854341 0.002205483 0.000050329 8 1 -0.000362788 0.002610510 0.001665660 9 6 0.003596805 -0.010188135 -0.006232797 10 1 -0.000363315 -0.000880909 -0.000052681 11 6 -0.011723506 0.008052923 0.002614513 12 1 -0.004671809 -0.002279899 0.009137796 13 6 0.016823016 -0.003329746 0.002518425 14 1 -0.001894185 0.002415182 -0.000133368 15 1 0.000987209 -0.002575825 0.000536979 16 1 -0.000546012 0.002478991 -0.000050442 ------------------------------------------------------------------- Cartesian Forces: Max 0.016823016 RMS 0.004581881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017562187 RMS 0.003920398 Search for a saddle point. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07433 -0.00607 0.00758 0.01358 0.01671 Eigenvalues --- 0.01803 0.01982 0.02494 0.02759 0.03101 Eigenvalues --- 0.03382 0.03798 0.04289 0.05294 0.06131 Eigenvalues --- 0.07824 0.08292 0.08815 0.09820 0.10419 Eigenvalues --- 0.10514 0.11089 0.12553 0.14399 0.14808 Eigenvalues --- 0.16806 0.18423 0.26137 0.32126 0.33233 Eigenvalues --- 0.35559 0.38618 0.38876 0.39088 0.40081 Eigenvalues --- 0.40330 0.40340 0.40460 0.40529 0.46283 Eigenvalues --- 0.46824 0.54832 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 R10 1 -0.31705 0.28643 -0.24958 -0.23216 0.22034 D6 D3 A21 R3 R2 1 -0.20261 -0.20105 -0.18677 -0.18349 0.17132 RFO step: Lambda0=5.750359381D-04 Lambda=-1.61372811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.06037739 RMS(Int)= 0.00227921 Iteration 2 RMS(Cart)= 0.00332656 RMS(Int)= 0.00094641 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00094639 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00094639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00019 0.00000 0.00017 0.00017 2.03292 R2 2.61580 -0.00458 0.00000 0.00724 0.00659 2.62239 R3 2.64710 -0.00036 0.00000 -0.01628 -0.01734 2.62976 R4 2.02017 -0.00060 0.00000 0.00878 0.00874 2.02890 R5 2.03378 -0.00073 0.00000 -0.00039 -0.00039 2.03339 R6 4.44922 0.00178 0.00000 0.12686 0.12811 4.57733 R7 5.69447 0.00364 0.00000 0.18995 0.19003 5.88450 R8 2.03124 0.00069 0.00000 0.00248 0.00248 2.03372 R9 2.03612 -0.00188 0.00000 -0.00250 -0.00250 2.03362 R10 4.47476 -0.00591 0.00000 0.01571 0.01431 4.48908 R11 2.03230 0.00002 0.00000 0.00002 0.00002 2.03232 R12 2.60339 0.00309 0.00000 0.02833 0.02935 2.63274 R13 2.62665 0.01008 0.00000 0.00292 0.00354 2.63019 R14 2.00798 0.00094 0.00000 0.01601 0.01567 2.02365 R15 2.03145 0.00007 0.00000 0.00298 0.00298 2.03443 R16 2.03080 0.00089 0.00000 0.00165 0.00165 2.03245 R17 2.02993 -0.00050 0.00000 0.00829 0.00879 2.03872 A1 2.06804 -0.00033 0.00000 0.00308 0.00308 2.07112 A2 2.05923 0.00007 0.00000 0.00288 0.00315 2.06238 A3 2.10629 0.00062 0.00000 -0.01393 -0.01460 2.09169 A4 2.09466 -0.00141 0.00000 -0.01228 -0.01333 2.08133 A5 2.08053 0.00293 0.00000 0.00620 0.00576 2.08630 A6 1.54330 0.00372 0.00000 0.01429 0.01572 1.55903 A7 1.99770 -0.00179 0.00000 -0.00314 -0.00214 1.99556 A8 1.54160 -0.00430 0.00000 -0.04088 -0.04126 1.50034 A9 2.08144 -0.00119 0.00000 -0.00328 -0.00351 2.07792 A10 2.04804 0.00093 0.00000 -0.01208 -0.01204 2.03601 A11 1.56858 0.00240 0.00000 0.02674 0.02457 1.59315 A12 1.98577 0.00010 0.00000 -0.01349 -0.01402 1.97175 A13 1.50133 -0.00159 0.00000 0.00799 0.00910 1.51043 A14 2.18759 -0.00117 0.00000 0.01288 0.01340 2.20098 A15 2.09129 -0.00270 0.00000 -0.02023 -0.02146 2.06983 A16 2.06925 -0.00094 0.00000 -0.00810 -0.00885 2.06041 A17 2.06530 0.00434 0.00000 0.02293 0.02522 2.09052 A18 2.02704 0.00736 0.00000 0.05205 0.05157 2.07861 A19 2.09126 0.00095 0.00000 -0.02823 -0.02897 2.06229 A20 2.01476 -0.00364 0.00000 -0.04216 -0.04128 1.97348 A21 1.07277 -0.01020 0.00000 -0.10953 -0.10805 0.96472 A22 0.75773 -0.00931 0.00000 -0.09163 -0.09052 0.66721 A23 2.09553 -0.00050 0.00000 -0.00935 -0.01089 2.08465 A24 2.06205 -0.00207 0.00000 -0.02980 -0.03059 2.03147 A25 1.98791 0.00130 0.00000 -0.00490 -0.00663 1.98127 A26 1.01446 -0.01756 0.00000 -0.06608 -0.06787 0.94659 D1 -2.91778 0.00250 0.00000 -0.01235 -0.01252 -2.93030 D2 -0.29023 0.00143 0.00000 -0.03314 -0.03358 -0.32381 D3 1.23172 -0.00158 0.00000 -0.07235 -0.07243 1.15929 D4 0.56361 0.00130 0.00000 0.01341 0.01330 0.57691 D5 -3.09202 0.00023 0.00000 -0.00738 -0.00776 -3.09979 D6 -1.57007 -0.00277 0.00000 -0.04659 -0.04661 -1.61669 D7 0.31102 0.00102 0.00000 0.03616 0.03559 0.34661 D8 2.82586 0.00081 0.00000 -0.01660 -0.01624 2.80962 D9 -1.17889 0.00143 0.00000 0.01180 0.01135 -1.16754 D10 3.11448 0.00213 0.00000 0.01059 0.00991 3.12439 D11 -0.65386 0.00192 0.00000 -0.04218 -0.04193 -0.69578 D12 1.62457 0.00254 0.00000 -0.01378 -0.01433 1.61024 D13 2.05007 -0.00512 0.00000 0.00157 0.00357 2.05364 D14 -2.15121 -0.00217 0.00000 0.00904 0.01037 -2.14084 D15 -2.07835 -0.00036 0.00000 0.04223 0.04278 -2.03557 D16 2.12187 0.00096 0.00000 0.04802 0.04822 2.17009 D17 0.08868 0.00235 0.00000 0.05537 0.05514 0.14382 D18 -2.90031 -0.00360 0.00000 0.03831 0.03802 -2.86229 D19 -0.34539 0.00349 0.00000 -0.00705 -0.00773 -0.35312 D20 0.60350 -0.00556 0.00000 0.05628 0.05501 0.65851 D21 -3.12477 0.00153 0.00000 0.01092 0.00926 -3.11550 D22 0.28698 0.00104 0.00000 0.05733 0.05656 0.34354 D23 2.85613 -0.00095 0.00000 -0.02773 -0.02827 2.82786 D24 3.07099 0.00259 0.00000 0.03692 0.03696 3.10795 D25 -0.64305 0.00059 0.00000 -0.04813 -0.04787 -0.69092 D26 -1.88642 0.00968 0.00000 0.01306 0.01104 -1.87537 D27 -1.93534 0.00641 0.00000 0.00743 0.00511 -1.93023 D28 1.81596 0.00154 0.00000 0.05348 0.05244 1.86840 D29 1.76704 -0.00173 0.00000 0.04786 0.04650 1.81354 D30 1.88730 0.00043 0.00000 0.03259 0.03268 1.91999 D31 -1.79270 -0.00193 0.00000 -0.04818 -0.04796 -1.84066 Item Value Threshold Converged? Maximum Force 0.017562 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.222322 0.001800 NO RMS Displacement 0.061938 0.001200 NO Predicted change in Energy=-5.452352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504152 0.208016 5.153100 2 1 0 2.747918 0.118134 6.197032 3 6 0 1.335848 -0.379922 4.689281 4 1 0 1.177515 -0.468787 3.631096 5 6 0 3.099000 1.234450 4.425661 6 1 0 3.995982 1.692235 4.805206 7 1 0 0.859009 -1.146398 5.274912 8 1 0 3.102507 1.128015 3.354800 9 6 0 0.616508 2.122187 4.182673 10 1 0 0.362607 2.195452 3.140189 11 6 0 0.018023 1.122120 4.945992 12 1 0 0.053316 1.190801 6.014077 13 6 0 1.813341 2.692415 4.606514 14 1 0 2.286735 3.441891 3.997463 15 1 0 -0.894381 0.682083 4.581440 16 1 0 1.909225 2.874649 5.665526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.387708 2.124926 0.000000 4 H 2.129443 3.065072 1.073649 0.000000 5 C 1.391609 2.123011 2.405077 2.687834 0.000000 6 H 2.132954 2.443898 3.373957 3.740629 1.076196 7 H 2.134425 2.453023 1.076022 1.806304 3.377457 8 H 2.106730 3.037084 2.678768 2.516289 1.076143 9 C 2.858142 3.552010 2.652291 2.707787 2.647619 10 H 3.547947 4.398778 3.159025 2.828999 3.172351 11 C 2.656938 3.166294 2.014620 2.367353 3.126625 12 H 2.777363 2.906022 2.422218 3.113945 3.435282 13 C 2.635947 3.167034 3.110323 3.368816 1.952253 14 H 3.441034 4.012251 3.998631 4.081421 2.390800 15 H 3.478730 4.024240 2.472530 2.553509 4.034410 16 H 2.779829 2.929894 3.445874 3.981566 2.375517 6 7 8 9 10 6 H 0.000000 7 H 4.256649 0.000000 8 H 1.794525 3.727340 0.000000 9 C 3.463127 3.454770 2.802489 0.000000 10 H 4.028266 3.996425 2.948310 1.075456 0.000000 11 C 4.021071 2.441643 3.470731 1.393189 2.128780 12 H 4.154205 2.580311 4.046389 2.130423 3.060100 13 C 2.409100 4.011732 2.382454 1.391837 2.121723 14 H 2.575902 4.972190 2.536242 2.136722 2.447611 15 H 4.998612 2.626522 4.204594 2.125017 2.438751 16 H 2.548099 4.174248 3.132747 2.106221 3.038200 11 12 13 14 15 11 C 0.000000 12 H 1.070872 0.000000 13 C 2.409199 2.708093 0.000000 14 H 3.380548 3.757965 1.075527 0.000000 15 H 1.076574 1.791472 3.372510 4.251714 0.000000 16 H 2.676889 2.530066 1.078846 1.801863 3.720590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374748 0.268109 -0.282580 2 1 0 1.750398 0.352918 -1.287064 3 6 0 0.724651 1.357813 0.279250 4 1 0 0.520271 1.360559 1.333263 5 6 0 1.162962 -1.006556 0.234095 6 1 0 1.661215 -1.844637 -0.221495 7 1 0 0.861800 2.335632 -0.148399 8 1 0 1.097115 -1.088557 1.305088 9 6 0 -1.376864 -0.260297 0.281685 10 1 0 -1.750754 -0.325747 1.287930 11 6 0 -1.179024 1.001264 -0.275359 12 1 0 -1.060326 1.089399 -1.335977 13 6 0 -0.698418 -1.359204 -0.237280 14 1 0 -0.831255 -2.325160 0.216638 15 1 0 -1.698188 1.836871 0.161951 16 1 0 -0.598606 -1.398052 -1.310796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6059098 4.1199797 2.5119533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8044700116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986478 -0.003779 -0.005704 -0.163749 Ang= -18.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.618531394 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005067168 -0.008610466 0.003598468 2 1 -0.000832271 -0.001018544 0.000076487 3 6 0.005855609 -0.001523344 0.004629367 4 1 0.001174269 -0.001780842 0.000166051 5 6 0.001187408 0.003808154 -0.005070731 6 1 0.000032398 -0.000285029 0.001057574 7 1 0.000614504 -0.000281844 -0.000323301 8 1 -0.000929635 0.003719636 -0.000377648 9 6 -0.007904636 -0.006887678 0.000729348 10 1 -0.001131863 -0.000951950 -0.000125303 11 6 -0.005940383 0.015561151 -0.009544780 12 1 0.003473779 -0.001672474 0.002593518 13 6 0.006311425 0.001380138 0.006149399 14 1 -0.001659215 0.001465749 -0.000492934 15 1 0.001222178 -0.002551958 -0.000740304 16 1 0.003593601 -0.000370699 -0.002325212 ------------------------------------------------------------------- Cartesian Forces: Max 0.015561151 RMS 0.004207751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009179852 RMS 0.002789413 Search for a saddle point. Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07294 0.00298 0.00749 0.01399 0.01756 Eigenvalues --- 0.01802 0.02053 0.02531 0.02801 0.03151 Eigenvalues --- 0.03378 0.03771 0.04645 0.05422 0.06541 Eigenvalues --- 0.07649 0.08346 0.08823 0.10165 0.10451 Eigenvalues --- 0.10658 0.11441 0.12507 0.14278 0.14770 Eigenvalues --- 0.16874 0.18197 0.28866 0.32936 0.33463 Eigenvalues --- 0.35641 0.38610 0.38889 0.39088 0.40307 Eigenvalues --- 0.40331 0.40429 0.40469 0.41089 0.46315 Eigenvalues --- 0.47333 0.54823 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 R10 1 -0.35771 0.30156 -0.25874 -0.24893 0.21291 D6 D25 D3 R3 R2 1 -0.19107 0.18764 -0.18061 -0.17672 0.16639 RFO step: Lambda0=1.109874509D-03 Lambda=-3.86125105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05872188 RMS(Int)= 0.00280722 Iteration 2 RMS(Cart)= 0.00247618 RMS(Int)= 0.00090708 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00090706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 -0.00003 0.00000 -0.00023 -0.00023 2.03269 R2 2.62239 -0.00536 0.00000 -0.01002 -0.00973 2.61266 R3 2.62976 0.00911 0.00000 0.00393 0.00407 2.63383 R4 2.02890 0.00092 0.00000 0.00082 0.00116 2.03006 R5 2.03339 -0.00025 0.00000 -0.00053 -0.00053 2.03285 R6 4.57733 0.00337 0.00000 -0.00312 -0.00321 4.57412 R7 5.88450 -0.00022 0.00000 0.08105 0.08084 5.96534 R8 2.03372 0.00028 0.00000 0.00358 0.00358 2.03730 R9 2.03362 0.00000 0.00000 0.00153 0.00153 2.03515 R10 4.48908 -0.00060 0.00000 0.06432 0.06457 4.55364 R11 2.03232 0.00032 0.00000 0.00137 0.00137 2.03369 R12 2.63274 -0.00771 0.00000 -0.00646 -0.00660 2.62614 R13 2.63019 0.00846 0.00000 0.01616 0.01587 2.64606 R14 2.02365 0.00503 0.00000 0.00084 0.00107 2.02472 R15 2.03443 0.00026 0.00000 0.00099 0.00099 2.03542 R16 2.03245 0.00057 0.00000 0.00322 0.00322 2.03567 R17 2.03872 -0.00115 0.00000 0.00289 0.00261 2.04134 A1 2.07112 0.00006 0.00000 -0.00529 -0.00522 2.06590 A2 2.06238 0.00071 0.00000 -0.00241 -0.00235 2.06003 A3 2.09169 -0.00094 0.00000 -0.00154 -0.00215 2.08954 A4 2.08133 -0.00037 0.00000 -0.03708 -0.03862 2.04271 A5 2.08630 0.00022 0.00000 -0.00512 -0.00658 2.07972 A6 1.55903 0.00117 0.00000 0.04459 0.04350 1.60252 A7 1.99556 -0.00008 0.00000 -0.01356 -0.01684 1.97872 A8 1.50034 0.00251 0.00000 0.00205 0.00224 1.50258 A9 2.07792 -0.00164 0.00000 -0.02192 -0.02263 2.05529 A10 2.03601 0.00279 0.00000 0.07130 0.07072 2.10673 A11 1.59315 0.00048 0.00000 0.01419 0.01430 1.60745 A12 1.97175 -0.00001 0.00000 0.01405 0.01063 1.98238 A13 1.51043 -0.00140 0.00000 -0.04206 -0.04260 1.46783 A14 2.20098 -0.00175 0.00000 -0.08663 -0.08659 2.11439 A15 2.06983 -0.00112 0.00000 -0.02599 -0.02531 2.04452 A16 2.06041 0.00134 0.00000 -0.01262 -0.01220 2.04821 A17 2.09052 -0.00030 0.00000 0.03667 0.03538 2.12590 A18 2.07861 -0.00152 0.00000 -0.00469 -0.00464 2.07398 A19 2.06229 0.00128 0.00000 -0.00054 -0.00034 2.06196 A20 1.97348 0.00100 0.00000 -0.01149 -0.01208 1.96139 A21 0.96472 0.00918 0.00000 0.01399 0.01364 0.97836 A22 0.66721 0.00846 0.00000 0.03199 0.03282 0.70003 A23 2.08465 -0.00243 0.00000 -0.04951 -0.04899 2.03566 A24 2.03147 0.00247 0.00000 0.05917 0.05924 2.09070 A25 1.98127 -0.00047 0.00000 -0.03683 -0.03681 1.94446 A26 0.94659 0.00488 0.00000 0.04837 0.04713 0.99372 D1 -2.93030 0.00084 0.00000 0.06750 0.06669 -2.86361 D2 -0.32381 0.00033 0.00000 -0.05118 -0.05036 -0.37417 D3 1.15929 0.00387 0.00000 -0.02309 -0.02309 1.13620 D4 0.57691 0.00122 0.00000 0.09602 0.09542 0.67233 D5 -3.09979 0.00071 0.00000 -0.02266 -0.02163 -3.12142 D6 -1.61669 0.00425 0.00000 0.00542 0.00564 -1.61105 D7 0.34661 0.00058 0.00000 0.00816 0.00773 0.35434 D8 2.80962 0.00235 0.00000 0.10941 0.10988 2.91950 D9 -1.16754 0.00190 0.00000 0.04820 0.04818 -1.11937 D10 3.12439 0.00007 0.00000 -0.02081 -0.02149 3.10290 D11 -0.69578 0.00183 0.00000 0.08044 0.08066 -0.61513 D12 1.61024 0.00139 0.00000 0.01923 0.01895 1.62919 D13 2.05364 -0.00081 0.00000 -0.04740 -0.04786 2.00578 D14 -2.14084 -0.00082 0.00000 -0.05656 -0.05775 -2.19859 D15 -2.03557 -0.00125 0.00000 0.02609 0.02739 -2.00818 D16 2.17009 0.00041 0.00000 0.04853 0.05075 2.22084 D17 0.14382 0.00202 0.00000 0.08870 0.08653 0.23035 D18 -2.86229 -0.00022 0.00000 0.05168 0.05196 -2.81033 D19 -0.35312 0.00141 0.00000 0.01975 0.01999 -0.33313 D20 0.65851 -0.00030 0.00000 0.06022 0.06117 0.71968 D21 -3.11550 0.00133 0.00000 0.02830 0.02920 -3.08630 D22 0.34354 0.00105 0.00000 0.06761 0.06760 0.41115 D23 2.82786 0.00026 0.00000 0.01304 0.01376 2.84162 D24 3.10795 0.00060 0.00000 0.05617 0.05560 -3.11964 D25 -0.69092 -0.00019 0.00000 0.00160 0.00175 -0.68917 D26 -1.87537 0.00037 0.00000 -0.03933 -0.03884 -1.91421 D27 -1.93023 0.00084 0.00000 -0.06194 -0.06054 -1.99077 D28 1.86840 -0.00133 0.00000 -0.01255 -0.01247 1.85593 D29 1.81354 -0.00087 0.00000 -0.03516 -0.03417 1.77938 D30 1.91999 0.00020 0.00000 -0.03835 -0.03979 1.88020 D31 -1.84066 -0.00136 0.00000 -0.09723 -0.09800 -1.93866 Item Value Threshold Converged? Maximum Force 0.009180 0.000450 NO RMS Force 0.002789 0.000300 NO Maximum Displacement 0.185422 0.001800 NO RMS Displacement 0.058511 0.001200 NO Predicted change in Energy=-1.584245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511359 0.173624 5.159511 2 1 0 2.746837 0.116136 6.207496 3 6 0 1.332858 -0.399314 4.718662 4 1 0 1.236735 -0.566908 3.661917 5 6 0 3.114318 1.179926 4.406937 6 1 0 4.012509 1.629848 4.798222 7 1 0 0.865357 -1.162112 5.315986 8 1 0 3.076060 1.159767 3.330852 9 6 0 0.610384 2.154641 4.200944 10 1 0 0.343253 2.251665 3.162968 11 6 0 0.010821 1.125081 4.916331 12 1 0 0.002613 1.176093 5.986522 13 6 0 1.817954 2.732631 4.611263 14 1 0 2.197601 3.538947 4.006158 15 1 0 -0.890428 0.688581 4.519653 16 1 0 1.999073 2.908735 5.661538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075652 0.000000 3 C 1.382559 2.116991 0.000000 4 H 2.101391 3.037587 1.074262 0.000000 5 C 1.393762 2.123371 2.400993 2.670544 0.000000 6 H 2.122397 2.424727 3.362195 3.717775 1.078092 7 H 2.125558 2.443087 1.075739 1.796701 3.371845 8 H 2.152989 3.077764 2.719467 2.544431 1.076954 9 C 2.908090 3.570180 2.704198 2.844239 2.694844 10 H 3.606262 4.427962 3.229116 2.998602 3.221007 11 C 2.686466 3.189178 2.027470 2.437057 3.145502 12 H 2.825367 2.950102 2.420522 3.156723 3.489672 13 C 2.707379 3.202628 3.171108 3.482245 2.033027 14 H 3.571283 4.106480 4.094550 4.230817 2.562415 15 H 3.499536 4.050457 2.483167 2.614724 4.036349 16 H 2.827597 2.942079 3.503719 4.081635 2.409683 6 7 8 9 10 6 H 0.000000 7 H 4.238831 0.000000 8 H 1.803077 3.770821 0.000000 9 C 3.493796 3.508445 2.797569 0.000000 10 H 4.064991 4.069638 2.947653 1.076182 0.000000 11 C 4.035127 2.474108 3.451179 1.389694 2.110447 12 H 4.206806 2.580920 4.061887 2.124907 3.040616 13 C 2.463160 4.071007 2.386668 1.400235 2.122176 14 H 2.750621 5.058703 2.624542 2.115065 2.409703 15 H 5.000238 2.672450 4.167528 2.122108 2.409522 16 H 2.536689 4.239872 3.106588 2.151848 3.068605 11 12 13 14 15 11 C 0.000000 12 H 1.071437 0.000000 13 C 2.437830 2.758552 0.000000 14 H 3.381888 3.784559 1.077232 0.000000 15 H 1.077096 1.785187 3.394387 4.233696 0.000000 16 H 2.773067 2.663365 1.080229 1.782376 3.818665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416600 -0.173603 -0.285384 2 1 0 1.766671 -0.225646 -1.301144 3 6 0 1.136924 1.069971 0.250128 4 1 0 1.046197 1.132326 1.318734 5 6 0 0.826125 -1.310786 0.263000 6 1 0 1.037546 -2.260210 -0.201949 7 1 0 1.582927 1.943378 -0.191979 8 1 0 0.646285 -1.380478 1.322542 9 6 0 -1.417363 0.182179 0.261479 10 1 0 -1.815697 0.239197 1.259600 11 6 0 -0.812226 1.325687 -0.245913 12 1 0 -0.684648 1.415730 -1.305910 13 6 0 -1.130174 -1.091319 -0.244865 14 1 0 -1.662496 -1.917610 0.195936 15 1 0 -1.037083 2.269558 0.221723 16 1 0 -0.999017 -1.229016 -1.308224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5795090 3.9658447 2.4377728 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 230.7857055591 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987197 0.001664 -0.000805 0.159494 Ang= 18.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.616913386 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165390 0.011492244 -0.000877627 2 1 0.001717170 -0.000867661 -0.000378731 3 6 -0.002901830 -0.005726625 -0.003203531 4 1 -0.004698642 0.002352081 -0.000735313 5 6 0.003772579 0.005458118 0.002041621 6 1 -0.000800740 0.000543824 -0.001744857 7 1 -0.001508989 0.001216117 0.001032323 8 1 -0.000217990 -0.003749019 0.002653677 9 6 0.009538758 -0.003479706 -0.000769432 10 1 0.000180309 0.001369919 -0.000235192 11 6 -0.003916477 0.001743396 0.000021988 12 1 0.004215702 -0.002219396 0.002932192 13 6 -0.011853116 0.002736656 0.006409694 14 1 0.006368506 -0.004893194 -0.003268469 15 1 0.001213007 -0.001267796 -0.001292755 16 1 -0.002273638 -0.004708956 -0.002585588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011853116 RMS 0.003963826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008943984 RMS 0.003076459 Search for a saddle point. Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07606 0.00612 0.00752 0.01438 0.01713 Eigenvalues --- 0.01766 0.02045 0.02611 0.02775 0.03375 Eigenvalues --- 0.03732 0.04370 0.04519 0.05582 0.06459 Eigenvalues --- 0.08169 0.08712 0.08852 0.10104 0.10497 Eigenvalues --- 0.10682 0.11594 0.12846 0.14198 0.14791 Eigenvalues --- 0.17440 0.18154 0.29048 0.33275 0.33667 Eigenvalues --- 0.36225 0.38614 0.38906 0.39087 0.40304 Eigenvalues --- 0.40336 0.40460 0.40474 0.41575 0.46429 Eigenvalues --- 0.47516 0.54849 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 R10 1 -0.33233 0.26728 -0.25152 -0.23231 0.22042 D6 D3 D25 R3 R2 1 -0.19867 -0.19583 0.18787 -0.17978 0.17643 RFO step: Lambda0=1.173415287D-06 Lambda=-4.41082982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03820102 RMS(Int)= 0.00137894 Iteration 2 RMS(Cart)= 0.00128280 RMS(Int)= 0.00040903 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00040902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03269 0.00005 0.00000 0.00047 0.00047 2.03316 R2 2.61266 0.00762 0.00000 0.01331 0.01337 2.62602 R3 2.63383 -0.00410 0.00000 -0.00476 -0.00457 2.62926 R4 2.03006 0.00121 0.00000 -0.00068 -0.00084 2.02922 R5 2.03285 0.00037 0.00000 0.00053 0.00053 2.03339 R6 4.57412 -0.00222 0.00000 -0.06731 -0.06751 4.50662 R7 5.96534 -0.00176 0.00000 -0.09179 -0.09155 5.87379 R8 2.03730 -0.00107 0.00000 -0.00267 -0.00267 2.03462 R9 2.03515 -0.00257 0.00000 -0.00440 -0.00440 2.03074 R10 4.55364 -0.00443 0.00000 -0.02103 -0.02106 4.53258 R11 2.03369 0.00031 0.00000 -0.00047 -0.00047 2.03322 R12 2.62614 -0.00013 0.00000 -0.00155 -0.00175 2.62439 R13 2.64606 -0.00630 0.00000 -0.01564 -0.01569 2.63037 R14 2.02472 0.00223 0.00000 0.00413 0.00397 2.02869 R15 2.03542 -0.00003 0.00000 -0.00100 -0.00100 2.03441 R16 2.03567 0.00042 0.00000 -0.00141 -0.00141 2.03426 R17 2.04134 -0.00290 0.00000 -0.00743 -0.00729 2.03404 A1 2.06590 -0.00140 0.00000 -0.00636 -0.00670 2.05920 A2 2.06003 -0.00167 0.00000 -0.00067 -0.00083 2.05920 A3 2.08954 0.00352 0.00000 0.01531 0.01549 2.10503 A4 2.04271 0.00322 0.00000 0.02780 0.02774 2.07045 A5 2.07972 0.00048 0.00000 -0.00424 -0.00453 2.07520 A6 1.60252 -0.00246 0.00000 -0.01069 -0.01126 1.59126 A7 1.97872 -0.00107 0.00000 0.00290 0.00237 1.98109 A8 1.50258 -0.00149 0.00000 -0.01543 -0.01545 1.48713 A9 2.05529 0.00194 0.00000 0.01418 0.01425 2.06954 A10 2.10673 -0.00214 0.00000 -0.01723 -0.01692 2.08980 A11 1.60745 -0.00357 0.00000 -0.04018 -0.04030 1.56715 A12 1.98238 0.00006 0.00000 0.00190 0.00154 1.98392 A13 1.46783 0.00214 0.00000 0.02486 0.02518 1.49301 A14 2.11439 0.00284 0.00000 0.02758 0.02680 2.14119 A15 2.04452 0.00083 0.00000 0.01700 0.01703 2.06155 A16 2.04821 0.00028 0.00000 0.01638 0.01637 2.06458 A17 2.12590 -0.00050 0.00000 -0.02674 -0.02693 2.09897 A18 2.07398 -0.00005 0.00000 0.00812 0.00725 2.08122 A19 2.06196 -0.00058 0.00000 0.01374 0.01265 2.07461 A20 1.96139 0.00289 0.00000 0.02614 0.02492 1.98631 A21 0.97836 -0.00790 0.00000 0.01529 0.01527 0.99363 A22 0.70003 -0.00802 0.00000 0.00753 0.00761 0.70763 A23 2.03566 0.00154 0.00000 0.03684 0.03571 2.07137 A24 2.09070 -0.00140 0.00000 -0.02562 -0.02582 2.06489 A25 1.94446 0.00235 0.00000 0.04413 0.04271 1.98717 A26 0.99372 -0.00894 0.00000 -0.01296 -0.01321 0.98051 D1 -2.86361 -0.00182 0.00000 -0.00097 -0.00126 -2.86486 D2 -0.37417 0.00196 0.00000 0.04214 0.04221 -0.33196 D3 1.13620 -0.00111 0.00000 0.01853 0.01836 1.15456 D4 0.67233 -0.00270 0.00000 -0.02374 -0.02392 0.64840 D5 -3.12142 0.00109 0.00000 0.01937 0.01954 -3.10188 D6 -1.61105 -0.00199 0.00000 -0.00424 -0.00431 -1.61536 D7 0.35434 -0.00137 0.00000 -0.02835 -0.02855 0.32579 D8 2.91950 -0.00156 0.00000 -0.02960 -0.02997 2.88953 D9 -1.11937 -0.00188 0.00000 -0.03514 -0.03504 -1.15440 D10 3.10290 -0.00044 0.00000 -0.00694 -0.00719 3.09571 D11 -0.61513 -0.00064 0.00000 -0.00819 -0.00861 -0.62374 D12 1.62919 -0.00095 0.00000 -0.01373 -0.01368 1.61552 D13 2.00578 -0.00132 0.00000 0.00657 0.00636 2.01214 D14 -2.19859 -0.00069 0.00000 0.00299 0.00283 -2.19575 D15 -2.00818 0.00077 0.00000 -0.03398 -0.03410 -2.04228 D16 2.22084 -0.00150 0.00000 -0.05184 -0.05146 2.16938 D17 0.23035 -0.00334 0.00000 -0.07370 -0.07452 0.15583 D18 -2.81033 -0.00393 0.00000 -0.05444 -0.05445 -2.86478 D19 -0.33313 0.00068 0.00000 0.03069 0.03080 -0.30233 D20 0.71968 -0.00580 0.00000 -0.07766 -0.07738 0.64230 D21 -3.08630 -0.00119 0.00000 0.00747 0.00786 -3.07844 D22 0.41115 -0.00460 0.00000 -0.07160 -0.07185 0.33930 D23 2.84162 -0.00003 0.00000 0.02658 0.02693 2.86854 D24 -3.11964 -0.00261 0.00000 -0.04823 -0.04875 3.11479 D25 -0.68917 0.00196 0.00000 0.04995 0.05002 -0.63915 D26 -1.91421 0.00241 0.00000 0.03218 0.03278 -1.88143 D27 -1.99077 0.00021 0.00000 0.02629 0.02685 -1.96392 D28 1.85593 -0.00077 0.00000 -0.04435 -0.04437 1.81156 D29 1.77938 -0.00298 0.00000 -0.05025 -0.05030 1.72908 D30 1.88020 0.00445 0.00000 0.00525 0.00451 1.88471 D31 -1.93866 0.00860 0.00000 0.09785 0.09776 -1.84090 Item Value Threshold Converged? Maximum Force 0.008944 0.000450 NO RMS Force 0.003076 0.000300 NO Maximum Displacement 0.131138 0.001800 NO RMS Displacement 0.038350 0.001200 NO Predicted change in Energy=-2.374490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507080 0.201672 5.147426 2 1 0 2.757146 0.127542 6.191232 3 6 0 1.321272 -0.381864 4.717981 4 1 0 1.179716 -0.545332 3.666161 5 6 0 3.112721 1.207484 4.400844 6 1 0 4.007521 1.666513 4.785366 7 1 0 0.857157 -1.131263 5.335087 8 1 0 3.072998 1.172071 3.327539 9 6 0 0.618235 2.141043 4.182610 10 1 0 0.368329 2.229759 3.139867 11 6 0 0.011038 1.131177 4.917564 12 1 0 0.037645 1.174340 5.989905 13 6 0 1.805046 2.716142 4.627831 14 1 0 2.266997 3.479497 4.025577 15 1 0 -0.873917 0.661649 4.523367 16 1 0 1.938322 2.856908 5.686601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 C 1.389632 2.119363 0.000000 4 H 2.124631 3.052381 1.073818 0.000000 5 C 1.391346 2.120896 2.415759 2.710836 0.000000 6 H 2.127950 2.430706 3.378805 3.760501 1.076677 7 H 2.129361 2.434652 1.076022 1.797964 3.380845 8 H 2.138674 3.064562 2.723341 2.578499 1.074623 9 C 2.873982 3.558608 2.673190 2.792597 2.672381 10 H 3.566187 4.408696 3.196736 2.938787 3.188542 11 C 2.673396 3.189141 2.011427 2.396352 3.145355 12 H 2.784595 2.920960 2.384798 3.108278 3.461547 13 C 2.661840 3.170422 3.136846 3.457320 2.009375 14 H 3.472798 4.020686 4.035334 4.184568 2.453185 15 H 3.468743 4.031336 2.438370 2.531604 4.025696 16 H 2.768479 2.893885 3.436367 4.029008 2.398538 6 7 8 9 10 6 H 0.000000 7 H 4.249064 0.000000 8 H 1.800851 3.774328 0.000000 9 C 3.475019 3.477539 2.774151 0.000000 10 H 4.033440 4.044059 2.910182 1.075935 0.000000 11 C 4.034345 2.451301 3.450427 1.388767 2.120082 12 H 4.177687 2.533021 4.037520 2.130238 3.057120 13 C 2.444880 4.025075 2.383824 1.391934 2.124796 14 H 2.625569 4.996156 2.541871 2.129444 2.439521 15 H 4.990675 2.621076 4.155559 2.128671 2.432328 16 H 2.551637 4.147046 3.113091 2.125342 3.056804 11 12 13 14 15 11 C 0.000000 12 H 1.073539 0.000000 13 C 2.411332 2.712215 0.000000 14 H 3.376328 3.760631 1.076484 0.000000 15 H 1.076566 1.801258 3.377676 4.248929 0.000000 16 H 2.698886 2.556482 1.076370 1.804064 3.752461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408230 0.033089 -0.276486 2 1 0 1.785886 0.037180 -1.283918 3 6 0 0.941970 1.231648 0.249950 4 1 0 0.806520 1.308811 1.312393 5 6 0 1.002926 -1.183301 0.263853 6 1 0 1.350338 -2.092563 -0.196342 7 1 0 1.243978 2.155138 -0.212414 8 1 0 0.843679 -1.269398 1.323119 9 6 0 -1.410967 -0.036761 0.277606 10 1 0 -1.798706 -0.050708 1.281151 11 6 0 -1.005560 1.181997 -0.250549 12 1 0 -0.860995 1.272222 -1.310477 13 6 0 -0.935723 -1.228294 -0.262648 14 1 0 -1.246951 -2.157744 0.182411 15 1 0 -1.340152 2.089985 0.221255 16 1 0 -0.788857 -1.283186 -1.327537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853312 4.0578517 2.4797898 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 231.9362036667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997055 -0.000927 0.001085 -0.076683 Ang= -8.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619182584 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.000435867 0.000253239 -0.000865092 2 1 0.000686585 -0.000266518 -0.000166903 3 6 0.002536464 -0.001612601 -0.000165451 4 1 -0.000824233 0.000897501 -0.000619253 5 6 -0.000368248 0.001524132 0.002407475 6 1 -0.000033515 -0.000224366 -0.000464728 7 1 -0.000205430 0.000267039 0.000417098 8 1 -0.000274963 -0.001570153 0.000511143 9 6 0.001249801 -0.000256583 0.000237505 10 1 0.000139673 0.000218080 0.000089275 11 6 -0.001380169 -0.001132892 -0.001640384 12 1 0.000361944 0.000331898 0.000454103 13 6 -0.002535560 0.001434973 0.000365864 14 1 0.000542546 -0.000369070 0.000331028 15 1 -0.000399438 0.000912854 0.000584718 16 1 0.000940410 -0.000407531 -0.001476398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536464 RMS 0.000978171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992737 RMS 0.000635038 Search for a saddle point. Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07381 0.00634 0.01419 0.01544 0.01784 Eigenvalues --- 0.01935 0.02349 0.02630 0.02917 0.03361 Eigenvalues --- 0.03759 0.04410 0.04814 0.05795 0.06408 Eigenvalues --- 0.08401 0.08771 0.09621 0.10412 0.10626 Eigenvalues --- 0.10959 0.11738 0.12944 0.14351 0.14827 Eigenvalues --- 0.18026 0.18301 0.30066 0.33418 0.34045 Eigenvalues --- 0.36758 0.38644 0.38924 0.39089 0.40312 Eigenvalues --- 0.40351 0.40471 0.40486 0.42492 0.46426 Eigenvalues --- 0.47715 0.54881 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 R10 1 -0.32905 0.30834 -0.25688 -0.24903 0.20692 D6 D25 R3 D3 R13 1 -0.19244 0.19223 -0.18511 -0.18437 -0.17391 RFO step: Lambda0=3.042485497D-06 Lambda=-4.29163792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01641564 RMS(Int)= 0.00028562 Iteration 2 RMS(Cart)= 0.00025319 RMS(Int)= 0.00014635 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00002 0.00000 -0.00008 -0.00008 2.03308 R2 2.62602 -0.00022 0.00000 -0.00240 -0.00233 2.62369 R3 2.62926 -0.00126 0.00000 -0.00700 -0.00694 2.62233 R4 2.02922 0.00101 0.00000 0.00077 0.00082 2.03004 R5 2.03339 0.00014 0.00000 0.00037 0.00037 2.03376 R6 4.50662 0.00109 0.00000 -0.01486 -0.01483 4.49178 R7 5.87379 -0.00039 0.00000 -0.03602 -0.03607 5.83772 R8 2.03462 -0.00029 0.00000 -0.00180 -0.00180 2.03282 R9 2.03074 -0.00045 0.00000 -0.00251 -0.00251 2.02823 R10 4.53258 -0.00027 0.00000 -0.03880 -0.03877 4.49381 R11 2.03322 -0.00010 0.00000 -0.00026 -0.00026 2.03296 R12 2.62439 0.00029 0.00000 0.00420 0.00413 2.62852 R13 2.63037 -0.00069 0.00000 -0.00339 -0.00346 2.62692 R14 2.02869 0.00076 0.00000 -0.00222 -0.00222 2.02648 R15 2.03441 -0.00028 0.00000 -0.00095 -0.00095 2.03346 R16 2.03426 -0.00021 0.00000 -0.00073 -0.00073 2.03353 R17 2.03404 -0.00065 0.00000 0.00118 0.00116 2.03521 A1 2.05920 0.00057 0.00000 0.00487 0.00486 2.06406 A2 2.05920 0.00001 0.00000 0.00642 0.00640 2.06561 A3 2.10503 -0.00055 0.00000 -0.00857 -0.00856 2.09647 A4 2.07045 0.00083 0.00000 0.00734 0.00729 2.07773 A5 2.07520 -0.00021 0.00000 -0.00091 -0.00092 2.07427 A6 1.59126 0.00031 0.00000 0.00822 0.00820 1.59946 A7 1.98109 0.00012 0.00000 0.00619 0.00601 1.98710 A8 1.48713 -0.00002 0.00000 -0.01480 -0.01483 1.47230 A9 2.06954 0.00066 0.00000 0.01226 0.01194 2.08149 A10 2.08980 -0.00175 0.00000 -0.03376 -0.03396 2.05584 A11 1.56715 0.00130 0.00000 0.01804 0.01809 1.58524 A12 1.98392 0.00043 0.00000 0.00032 0.00001 1.98393 A13 1.49301 0.00007 0.00000 0.01701 0.01678 1.50979 A14 2.14119 0.00014 0.00000 0.01042 0.01057 2.15176 A15 2.06155 -0.00009 0.00000 -0.00342 -0.00338 2.05818 A16 2.06458 -0.00033 0.00000 -0.00338 -0.00335 2.06123 A17 2.09897 0.00047 0.00000 0.01246 0.01221 2.11118 A18 2.08122 -0.00025 0.00000 0.01618 0.01616 2.09738 A19 2.07461 0.00030 0.00000 -0.00182 -0.00178 2.07283 A20 1.98631 -0.00025 0.00000 -0.00920 -0.00924 1.97707 A21 0.99363 0.00144 0.00000 0.01982 0.01977 1.01340 A22 0.70763 0.00096 0.00000 0.01528 0.01525 0.72289 A23 2.07137 0.00031 0.00000 0.01417 0.01372 2.08508 A24 2.06489 0.00106 0.00000 0.01303 0.01249 2.07738 A25 1.98717 -0.00095 0.00000 0.00349 0.00290 1.99006 A26 0.98051 0.00199 0.00000 0.03427 0.03428 1.01479 D1 -2.86486 -0.00088 0.00000 0.00235 0.00235 -2.86252 D2 -0.33196 0.00044 0.00000 0.02650 0.02653 -0.30543 D3 1.15456 0.00059 0.00000 0.01416 0.01414 1.16870 D4 0.64840 -0.00096 0.00000 -0.00722 -0.00722 0.64118 D5 -3.10188 0.00036 0.00000 0.01693 0.01696 -3.08492 D6 -1.61536 0.00051 0.00000 0.00459 0.00457 -1.61079 D7 0.32579 0.00029 0.00000 0.01579 0.01581 0.34160 D8 2.88953 -0.00080 0.00000 -0.02370 -0.02357 2.86596 D9 -1.15440 -0.00047 0.00000 -0.01282 -0.01295 -1.16736 D10 3.09571 0.00048 0.00000 0.02504 0.02507 3.12078 D11 -0.62374 -0.00060 0.00000 -0.01445 -0.01431 -0.63804 D12 1.61552 -0.00027 0.00000 -0.00357 -0.00370 1.61182 D13 2.01214 0.00024 0.00000 -0.00328 -0.00333 2.00881 D14 -2.19575 0.00000 0.00000 -0.00454 -0.00467 -2.20043 D15 -2.04228 0.00035 0.00000 0.00304 0.00317 -2.03912 D16 2.16938 -0.00019 0.00000 -0.00683 -0.00689 2.16249 D17 0.15583 -0.00080 0.00000 -0.02093 -0.02093 0.13490 D18 -2.86478 -0.00001 0.00000 -0.00453 -0.00456 -2.86934 D19 -0.30233 -0.00047 0.00000 0.00211 0.00215 -0.30018 D20 0.64230 -0.00006 0.00000 -0.02088 -0.02084 0.62146 D21 -3.07844 -0.00053 0.00000 -0.01423 -0.01413 -3.09257 D22 0.33930 -0.00056 0.00000 -0.03542 -0.03557 0.30373 D23 2.86854 -0.00016 0.00000 0.01847 0.01864 2.88718 D24 3.11479 -0.00045 0.00000 -0.01905 -0.01926 3.09553 D25 -0.63915 -0.00006 0.00000 0.03484 0.03495 -0.60421 D26 -1.88143 0.00034 0.00000 0.01136 0.01143 -1.87000 D27 -1.96392 0.00020 0.00000 0.00657 0.00670 -1.95722 D28 1.81156 0.00061 0.00000 0.00323 0.00328 1.81484 D29 1.72908 0.00046 0.00000 -0.00156 -0.00146 1.72762 D30 1.88471 -0.00059 0.00000 -0.02922 -0.02936 1.85535 D31 -1.84090 0.00017 0.00000 0.02558 0.02547 -1.81543 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.054526 0.001800 NO RMS Displacement 0.016402 0.001200 NO Predicted change in Energy=-2.162352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516227 0.197961 5.156965 2 1 0 2.772417 0.107705 6.197970 3 6 0 1.333835 -0.382620 4.718191 4 1 0 1.185552 -0.531702 3.664720 5 6 0 3.111542 1.209863 4.417171 6 1 0 4.017131 1.663269 4.779815 7 1 0 0.861842 -1.128467 5.333968 8 1 0 3.061557 1.143217 3.347115 9 6 0 0.612002 2.147182 4.181232 10 1 0 0.354197 2.242455 3.141136 11 6 0 0.003643 1.132595 4.912846 12 1 0 0.031271 1.150068 5.984714 13 6 0 1.792260 2.736230 4.619871 14 1 0 2.265112 3.489302 4.013831 15 1 0 -0.884034 0.670109 4.517822 16 1 0 1.952752 2.860173 5.677594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.388397 2.121245 0.000000 4 H 2.128356 3.056851 1.074251 0.000000 5 C 1.387675 2.121557 2.405589 2.703455 0.000000 6 H 2.131217 2.445456 3.374839 3.752223 1.075723 7 H 2.127847 2.434116 1.076219 1.802028 3.371862 8 H 2.113399 3.046845 2.681987 2.534881 1.073294 9 C 2.894407 3.590834 2.685007 2.787860 2.679913 10 H 3.594148 4.444005 3.215247 2.942998 3.208966 11 C 2.691879 3.219946 2.025630 2.392617 3.148127 12 H 2.786877 2.940388 2.376949 3.089189 3.456709 13 C 2.693586 3.218733 3.153893 3.458293 2.027656 14 H 3.493242 4.057464 4.044153 4.178014 2.464745 15 H 3.491877 4.063106 2.463195 2.540733 4.033125 16 H 2.770547 2.918685 3.437908 4.018093 2.378020 6 7 8 9 10 6 H 0.000000 7 H 4.249321 0.000000 8 H 1.798946 3.734552 0.000000 9 C 3.491042 3.481536 2.775611 0.000000 10 H 4.054357 4.053311 2.929258 1.075798 0.000000 11 C 4.050605 2.454842 3.435472 1.390951 2.119819 12 H 4.195502 2.510984 4.017414 2.141034 3.063254 13 C 2.475253 4.038749 2.401815 1.390105 2.120966 14 H 2.643992 5.003570 2.565726 2.135903 2.442912 15 H 5.007637 2.636105 4.142714 2.129123 2.429147 16 H 2.549558 4.149387 3.099761 2.131916 3.061139 11 12 13 14 15 11 C 0.000000 12 H 1.072366 0.000000 13 C 2.420048 2.734920 0.000000 14 H 3.387704 3.787669 1.076100 0.000000 15 H 1.076062 1.794413 3.382577 4.256639 0.000000 16 H 2.714478 2.590535 1.076985 1.805956 3.766804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422734 -0.009384 -0.274905 2 1 0 1.821608 -0.013019 -1.274083 3 6 0 0.986084 1.197667 0.254255 4 1 0 0.831455 1.276895 1.314363 5 6 0 0.969865 -1.207864 0.258198 6 1 0 1.302073 -2.134830 -0.174874 7 1 0 1.308650 2.114355 -0.208217 8 1 0 0.818433 -1.257947 1.319574 9 6 0 -1.419639 0.005412 0.271254 10 1 0 -1.823100 0.007061 1.268529 11 6 0 -0.974811 1.214352 -0.253472 12 1 0 -0.802290 1.313608 -1.307205 13 6 0 -0.990594 -1.205636 -0.259475 14 1 0 -1.316324 -2.126520 0.192038 15 1 0 -1.293478 2.130005 0.213370 16 1 0 -0.808859 -1.276894 -1.318622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935237 4.0052208 2.4583280 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 231.4640689814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000621 0.001573 0.014990 Ang= 1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619044682 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.002330672 0.002307832 0.002046692 2 1 -0.000099450 -0.000043684 0.000098765 3 6 -0.001594608 -0.001831463 -0.000312673 4 1 0.000204187 0.000102433 0.000055852 5 6 0.002472744 -0.001762957 -0.003249174 6 1 -0.000575263 0.001030224 0.000725986 7 1 0.000152499 -0.000431572 -0.000517965 8 1 0.000062777 0.001692601 -0.001216884 9 6 0.000607754 -0.000508888 0.001974222 10 1 0.000021845 0.000033951 -0.000024195 11 6 0.001159049 -0.000967333 -0.001593449 12 1 0.000674523 0.002688800 0.001081745 13 6 0.001362931 -0.003337373 0.003578586 14 1 -0.000704534 -0.000166943 0.000015355 15 1 0.000043314 0.000015002 -0.000470314 16 1 -0.001457096 0.001179369 -0.002192547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578586 RMS 0.001447823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324375 RMS 0.001191776 Search for a saddle point. Step number 18 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06944 -0.00180 0.01229 0.01722 0.01820 Eigenvalues --- 0.02077 0.02288 0.02653 0.02968 0.03358 Eigenvalues --- 0.03856 0.04540 0.04745 0.06018 0.07293 Eigenvalues --- 0.08434 0.08817 0.10331 0.10607 0.10988 Eigenvalues --- 0.11444 0.11886 0.13165 0.14401 0.14911 Eigenvalues --- 0.18371 0.18559 0.30627 0.33442 0.34305 Eigenvalues --- 0.36921 0.38648 0.38951 0.39091 0.40315 Eigenvalues --- 0.40363 0.40475 0.40485 0.44199 0.46479 Eigenvalues --- 0.48183 0.54960 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 R10 1 -0.34063 0.27733 -0.26472 -0.23831 0.22866 D6 D25 R13 D3 R2 1 -0.19513 0.19282 -0.17635 -0.17468 0.17403 RFO step: Lambda0=1.360688554D-05 Lambda=-1.82144745D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.14221516 RMS(Int)= 0.00956990 Iteration 2 RMS(Cart)= 0.01266427 RMS(Int)= 0.00335245 Iteration 3 RMS(Cart)= 0.00006616 RMS(Int)= 0.00335197 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00335197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00008 0.00000 0.00189 0.00189 2.03497 R2 2.62369 0.00078 0.00000 -0.01049 -0.00896 2.61473 R3 2.62233 0.00215 0.00000 0.02050 0.02043 2.64276 R4 2.03004 -0.00081 0.00000 -0.00835 -0.00646 2.02358 R5 2.03376 -0.00006 0.00000 0.00235 0.00235 2.03611 R6 4.49178 -0.00046 0.00000 -0.08457 -0.08643 4.40535 R7 5.83772 0.00054 0.00000 -0.16121 -0.16161 5.67611 R8 2.03282 0.00019 0.00000 -0.00146 -0.00146 2.03136 R9 2.02823 0.00111 0.00000 0.00219 0.00219 2.03043 R10 4.49381 -0.00031 0.00000 -0.04252 -0.04067 4.45314 R11 2.03296 0.00002 0.00000 -0.00017 -0.00017 2.03280 R12 2.62852 -0.00251 0.00000 -0.03462 -0.03489 2.59363 R13 2.62692 -0.00155 0.00000 -0.00915 -0.01095 2.61597 R14 2.02648 0.00011 0.00000 -0.01510 -0.01309 2.01339 R15 2.03346 0.00013 0.00000 -0.00296 -0.00296 2.03051 R16 2.03353 -0.00044 0.00000 -0.00848 -0.00848 2.02505 R17 2.03521 -0.00352 0.00000 -0.02923 -0.03125 2.00396 A1 2.06406 -0.00071 0.00000 -0.00489 -0.00621 2.05786 A2 2.06561 -0.00065 0.00000 -0.01278 -0.01436 2.05125 A3 2.09647 0.00153 0.00000 0.05530 0.05116 2.14763 A4 2.07773 -0.00047 0.00000 0.03975 0.04154 2.11927 A5 2.07427 0.00049 0.00000 -0.01139 -0.01244 2.06183 A6 1.59946 -0.00179 0.00000 0.03909 0.03094 1.63039 A7 1.98710 -0.00006 0.00000 0.02211 0.01845 2.00556 A8 1.47230 0.00101 0.00000 -0.08772 -0.08419 1.38812 A9 2.08149 -0.00032 0.00000 -0.00254 -0.00038 2.08111 A10 2.05584 0.00211 0.00000 0.04880 0.04743 2.10327 A11 1.58524 -0.00233 0.00000 -0.13645 -0.13963 1.44561 A12 1.98393 -0.00042 0.00000 -0.01375 -0.01532 1.96860 A13 1.50979 -0.00055 0.00000 0.04540 0.04736 1.55715 A14 2.15176 0.00034 0.00000 0.03767 0.03885 2.19061 A15 2.05818 0.00001 0.00000 0.00652 0.00723 2.06540 A16 2.06123 0.00011 0.00000 0.00600 0.00575 2.06699 A17 2.11118 0.00004 0.00000 0.01875 0.01260 2.12378 A18 2.09738 -0.00228 0.00000 -0.03211 -0.02804 2.06934 A19 2.07283 0.00039 0.00000 0.01732 0.01774 2.09057 A20 1.97707 0.00172 0.00000 0.02895 0.02509 2.00216 A21 1.01340 -0.00297 0.00000 0.03206 0.02807 1.04147 A22 0.72289 -0.00265 0.00000 0.03096 0.03645 0.75933 A23 2.08508 -0.00079 0.00000 0.02062 0.01543 2.10051 A24 2.07738 -0.00033 0.00000 0.04079 0.03188 2.10926 A25 1.99006 0.00053 0.00000 0.04335 0.03678 2.02684 A26 1.01479 -0.00432 0.00000 -0.00144 -0.00654 1.00825 D1 -2.86252 0.00018 0.00000 0.11747 0.11572 -2.74679 D2 -0.30543 0.00008 0.00000 0.21743 0.21905 -0.08638 D3 1.16870 0.00023 0.00000 0.13906 0.14035 1.30905 D4 0.64118 -0.00019 0.00000 0.00550 0.00509 0.64626 D5 -3.08492 -0.00029 0.00000 0.10545 0.10841 -2.97651 D6 -1.61079 -0.00014 0.00000 0.02709 0.02971 -1.58108 D7 0.34160 -0.00125 0.00000 -0.02382 -0.02433 0.31727 D8 2.86596 0.00094 0.00000 0.02715 0.02895 2.89491 D9 -1.16736 0.00068 0.00000 0.00056 0.00014 -1.16722 D10 3.12078 -0.00090 0.00000 0.08988 0.08751 -3.07490 D11 -0.63804 0.00129 0.00000 0.14085 0.14079 -0.49725 D12 1.61182 0.00104 0.00000 0.11426 0.11198 1.72380 D13 2.00881 -0.00063 0.00000 -0.17008 -0.17112 1.83769 D14 -2.20043 0.00001 0.00000 -0.18342 -0.18572 -2.38615 D15 -2.03912 -0.00021 0.00000 -0.13912 -0.13439 -2.17350 D16 2.16249 -0.00004 0.00000 -0.14423 -0.14036 2.02213 D17 0.13490 0.00078 0.00000 -0.16885 -0.16860 -0.03370 D18 -2.86934 -0.00037 0.00000 0.04750 0.04901 -2.82032 D19 -0.30018 -0.00013 0.00000 0.08412 0.08600 -0.21418 D20 0.62146 -0.00089 0.00000 -0.05376 -0.04857 0.57288 D21 -3.09257 -0.00066 0.00000 -0.01714 -0.01159 -3.10416 D22 0.30373 0.00024 0.00000 -0.09044 -0.09090 0.21283 D23 2.88718 -0.00073 0.00000 0.12780 0.13169 3.01887 D24 3.09553 0.00074 0.00000 0.01110 0.00706 3.10259 D25 -0.60421 -0.00022 0.00000 0.22934 0.22965 -0.37456 D26 -1.87000 -0.00047 0.00000 -0.00735 -0.00400 -1.87400 D27 -1.95722 -0.00026 0.00000 -0.10755 -0.10098 -2.05820 D28 1.81484 -0.00037 0.00000 -0.03989 -0.03802 1.77682 D29 1.72762 -0.00016 0.00000 -0.14008 -0.13500 1.59262 D30 1.85535 0.00165 0.00000 -0.12139 -0.13158 1.72377 D31 -1.81543 0.00035 0.00000 0.07854 0.07556 -1.73987 Item Value Threshold Converged? Maximum Force 0.004324 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.422150 0.001800 NO RMS Displacement 0.143905 0.001200 NO Predicted change in Energy=-8.579467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484722 0.263418 5.131265 2 1 0 2.837839 0.198278 6.146495 3 6 0 1.322847 -0.413437 4.805056 4 1 0 1.105238 -0.694392 3.794912 5 6 0 3.051882 1.244140 4.311336 6 1 0 3.989186 1.687669 4.594639 7 1 0 0.870589 -1.038281 5.557360 8 1 0 2.910904 1.213339 3.246615 9 6 0 0.690806 2.126311 4.174899 10 1 0 0.506710 2.281405 3.126469 11 6 0 0.012889 1.117998 4.813229 12 1 0 -0.047448 1.138425 5.876764 13 6 0 1.791943 2.738679 4.748325 14 1 0 2.326955 3.499319 4.215836 15 1 0 -0.816815 0.640477 4.325265 16 1 0 1.949059 2.703991 5.796497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076859 0.000000 3 C 1.383654 2.113966 0.000000 4 H 2.146210 3.054293 1.070832 0.000000 5 C 1.398488 2.123076 2.445584 2.795358 0.000000 6 H 2.140063 2.439701 3.401218 3.825040 1.074950 7 H 2.116932 2.397129 1.077464 1.810951 3.394121 8 H 2.153111 3.073271 2.756278 2.683375 1.074455 9 C 2.757379 3.494889 2.692005 2.876198 2.524187 10 H 3.464681 4.346739 3.278095 3.108122 2.992947 11 C 2.634656 3.256352 2.015279 2.348395 3.082740 12 H 2.780879 3.046557 2.331209 3.003666 3.473843 13 C 2.598750 3.082599 3.187335 3.628572 2.003010 14 H 3.366594 3.858150 4.082287 4.388278 2.370753 15 H 3.419351 4.107178 2.432917 2.399467 3.915536 16 H 2.585704 2.681609 3.330684 4.033285 2.356499 6 7 8 9 10 6 H 0.000000 7 H 4.252444 0.000000 8 H 1.790209 3.817358 0.000000 9 C 3.353788 3.458057 2.573726 0.000000 10 H 3.825662 4.130612 2.633506 1.075710 0.000000 11 C 4.022840 2.436990 3.295734 1.372491 2.107733 12 H 4.270822 2.383874 3.959185 2.101733 3.029459 13 C 2.440515 3.971002 2.415340 1.384310 2.119279 14 H 2.487685 4.950808 2.550703 2.136307 2.446084 15 H 4.926136 2.680227 3.922697 2.122083 2.425176 16 H 2.576720 3.901908 3.106298 2.132251 3.063985 11 12 13 14 15 11 C 0.000000 12 H 1.065440 0.000000 13 C 2.407458 2.686550 0.000000 14 H 3.373791 3.737685 1.071613 0.000000 15 H 1.074497 1.801951 3.374471 4.250675 0.000000 16 H 2.689042 2.538402 1.060450 1.809376 3.751357 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 0.841989 -1.060193 -0.268741 2 1 0 1.043381 -1.462919 -1.246943 3 6 0 1.605069 0.011400 0.160091 4 1 0 1.721808 0.232493 1.201326 5 6 0 -0.344455 -1.451612 0.359678 6 1 0 -0.856650 -2.330973 0.013416 7 1 0 2.416593 0.340702 -0.467538 8 1 0 -0.491974 -1.269781 1.408311 9 6 0 -0.891083 1.011566 0.285709 10 1 0 -1.210174 1.260766 1.282319 11 6 0 0.304271 1.516760 -0.161100 12 1 0 0.490338 1.532794 -1.210045 13 6 0 -1.536944 -0.019533 -0.374604 14 1 0 -2.451500 -0.421777 0.012877 15 1 0 0.796213 2.293932 0.394366 16 1 0 -1.331123 -0.225564 -1.394283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738834 4.1957995 2.5445634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6509262115 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905361 0.001526 -0.001605 0.424636 Ang= 50.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724664. 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) = -231.610392971 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020371119 -0.014783743 -0.005333883 2 1 -0.001869248 0.003125445 0.000078221 3 6 0.001532539 0.008084273 0.002417288 4 1 0.002235045 -0.000650274 -0.001986971 5 6 -0.000675002 -0.007343109 0.010043579 6 1 0.000814929 -0.000630310 0.002515905 7 1 0.002528044 -0.003143807 -0.003268427 8 1 -0.001103776 -0.002220563 0.000893261 9 6 -0.019069122 0.022009120 -0.004501936 10 1 0.002135977 0.000219187 -0.000176631 11 6 -0.005493203 -0.003799087 0.002563512 12 1 -0.003599033 0.000923788 0.006343562 13 6 0.011328802 -0.016986766 -0.021124453 14 1 -0.003922756 0.006919017 0.001463566 15 1 -0.001586431 0.001829153 0.000399683 16 1 -0.003627885 0.006447674 0.009673725 ------------------------------------------------------------------- Cartesian Forces: Max 0.022009120 RMS 0.007926437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028469146 RMS 0.006982170 Search for a saddle point. Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06946 0.00130 0.01298 0.01742 0.01949 Eigenvalues --- 0.02185 0.02576 0.02796 0.03069 0.03565 Eigenvalues --- 0.03886 0.04538 0.04859 0.05976 0.08127 Eigenvalues --- 0.08332 0.08850 0.10403 0.10742 0.11278 Eigenvalues --- 0.11630 0.12155 0.13396 0.14854 0.15228 Eigenvalues --- 0.18596 0.18755 0.31709 0.33401 0.34362 Eigenvalues --- 0.36987 0.38736 0.38957 0.39093 0.40324 Eigenvalues --- 0.40368 0.40474 0.40489 0.46084 0.46966 Eigenvalues --- 0.48377 0.54961 Eigenvectors required to have negative eigenvalues: R6 A26 A14 D30 R10 1 -0.33792 0.28759 -0.26073 -0.23207 0.21982 D25 D6 D11 R13 R2 1 0.21582 -0.19720 0.18178 -0.17637 0.17219 RFO step: Lambda0=1.317402437D-04 Lambda=-1.49696409D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08352050 RMS(Int)= 0.00315746 Iteration 2 RMS(Cart)= 0.00375217 RMS(Int)= 0.00139665 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00139663 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03497 -0.00073 0.00000 -0.00203 -0.00203 2.03294 R2 2.61473 0.00063 0.00000 0.00828 0.00854 2.62326 R3 2.64276 -0.00948 0.00000 -0.02109 -0.02141 2.62135 R4 2.02358 0.00157 0.00000 0.00199 0.00228 2.02586 R5 2.03611 -0.00152 0.00000 -0.00255 -0.00255 2.03356 R6 4.40535 0.01086 0.00000 0.08272 0.08135 4.48670 R7 5.67611 0.00386 0.00000 0.07030 0.07038 5.74648 R8 2.03136 0.00111 0.00000 0.00168 0.00168 2.03304 R9 2.03043 -0.00068 0.00000 0.00171 0.00171 2.03213 R10 4.45314 0.00478 0.00000 0.02058 0.02177 4.47491 R11 2.03280 -0.00016 0.00000 -0.00068 -0.00068 2.03212 R12 2.59363 0.00942 0.00000 0.02882 0.02906 2.62269 R13 2.61597 0.00381 0.00000 0.00357 0.00325 2.61922 R14 2.01339 0.00397 0.00000 0.00980 0.01086 2.02425 R15 2.03051 0.00023 0.00000 0.00319 0.00319 2.03370 R16 2.02505 0.00223 0.00000 0.00410 0.00410 2.02915 R17 2.00396 0.01725 0.00000 0.01543 0.01442 2.01838 A1 2.05786 0.00242 0.00000 0.00917 0.00949 2.06735 A2 2.05125 0.00401 0.00000 0.01783 0.01797 2.06921 A3 2.14763 -0.00739 0.00000 -0.03509 -0.03636 2.11127 A4 2.11927 0.00160 0.00000 -0.01987 -0.01921 2.10006 A5 2.06183 -0.00265 0.00000 0.00348 0.00295 2.06478 A6 1.63039 0.00622 0.00000 0.02427 0.02166 1.65205 A7 2.00556 0.00032 0.00000 -0.00152 -0.00211 2.00345 A8 1.38812 -0.00046 0.00000 0.02594 0.02706 1.41517 A9 2.08111 -0.00034 0.00000 0.01091 0.01146 2.09257 A10 2.10327 -0.00451 0.00000 -0.02347 -0.02399 2.07929 A11 1.44561 0.00910 0.00000 0.04922 0.04981 1.49541 A12 1.96860 0.00281 0.00000 0.01601 0.01596 1.98457 A13 1.55715 0.00248 0.00000 0.00079 0.00035 1.55750 A14 2.19061 -0.00798 0.00000 -0.05356 -0.05373 2.13688 A15 2.06540 0.00392 0.00000 0.00201 0.00217 2.06757 A16 2.06699 -0.00009 0.00000 -0.00045 -0.00113 2.06586 A17 2.12378 -0.00549 0.00000 -0.01659 -0.01844 2.10533 A18 2.06934 0.00832 0.00000 0.04641 0.04703 2.11637 A19 2.09057 -0.00268 0.00000 -0.02051 -0.02006 2.07051 A20 2.00216 -0.00633 0.00000 -0.03535 -0.03633 1.96583 A21 1.04147 0.02082 0.00000 0.01833 0.01857 1.06005 A22 0.75933 0.01879 0.00000 0.00742 0.00906 0.76839 A23 2.10051 0.00018 0.00000 0.00527 0.00067 2.10119 A24 2.10926 -0.00245 0.00000 -0.05388 -0.05975 2.04952 A25 2.02684 -0.00087 0.00000 -0.00297 -0.00732 2.01952 A26 1.00825 0.02847 0.00000 0.02758 0.02507 1.03331 D1 -2.74679 -0.00495 0.00000 -0.05304 -0.05345 -2.80024 D2 -0.08638 -0.00660 0.00000 -0.09504 -0.09453 -0.18092 D3 1.30905 -0.00372 0.00000 -0.05280 -0.05233 1.25672 D4 0.64626 -0.00112 0.00000 -0.01812 -0.01830 0.62796 D5 -2.97651 -0.00278 0.00000 -0.06011 -0.05939 -3.03590 D6 -1.58108 0.00011 0.00000 -0.01787 -0.01719 -1.59827 D7 0.31727 0.00100 0.00000 -0.02320 -0.02284 0.29442 D8 2.89491 -0.00216 0.00000 -0.01124 -0.01105 2.88387 D9 -1.16722 -0.00715 0.00000 -0.05039 -0.05032 -1.21754 D10 -3.07490 -0.00302 0.00000 -0.05913 -0.05918 -3.13408 D11 -0.49725 -0.00618 0.00000 -0.04717 -0.04738 -0.54463 D12 1.72380 -0.01117 0.00000 -0.08633 -0.08666 1.63715 D13 1.83769 0.00873 0.00000 0.07006 0.06919 1.90688 D14 -2.38615 0.00495 0.00000 0.06850 0.06852 -2.31763 D15 -2.17350 0.00107 0.00000 0.02489 0.02667 -2.14683 D16 2.02213 0.00258 0.00000 0.01827 0.01881 2.04094 D17 -0.03370 -0.00012 0.00000 0.01646 0.01685 -0.01685 D18 -2.82032 0.00180 0.00000 -0.00688 -0.00547 -2.82579 D19 -0.21418 -0.00147 0.00000 -0.03647 -0.03555 -0.24973 D20 0.57288 0.00934 0.00000 0.06178 0.06378 0.63666 D21 -3.10416 0.00606 0.00000 0.03219 0.03369 -3.07046 D22 0.21283 0.00707 0.00000 0.09680 0.09668 0.30951 D23 3.01887 -0.00403 0.00000 -0.08382 -0.08142 2.93745 D24 3.10259 0.00009 0.00000 0.02842 0.02796 3.13055 D25 -0.37456 -0.01101 0.00000 -0.15220 -0.15014 -0.52470 D26 -1.87400 -0.00122 0.00000 0.01006 0.01103 -1.86296 D27 -2.05820 0.00392 0.00000 0.04662 0.04775 -2.01045 D28 1.77682 0.00109 0.00000 0.03538 0.03651 1.81333 D29 1.59262 0.00622 0.00000 0.07193 0.07322 1.66584 D30 1.72377 0.00371 0.00000 0.11255 0.11046 1.83423 D31 -1.73987 -0.00673 0.00000 -0.05875 -0.05727 -1.79714 Item Value Threshold Converged? Maximum Force 0.028469 0.000450 NO RMS Force 0.006982 0.000300 NO Maximum Displacement 0.232516 0.001800 NO RMS Displacement 0.083096 0.001200 NO Predicted change in Energy=-8.514449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536398 0.219815 5.160661 2 1 0 2.852943 0.129735 6.184868 3 6 0 1.355743 -0.400963 4.776335 4 1 0 1.163580 -0.605276 3.741640 5 6 0 3.115711 1.202627 4.371553 6 1 0 4.034699 1.667523 4.682626 7 1 0 0.891238 -1.084929 5.465139 8 1 0 2.994518 1.155920 3.304067 9 6 0 0.620740 2.167738 4.165982 10 1 0 0.383667 2.314189 3.127363 11 6 0 -0.021076 1.147103 4.853407 12 1 0 -0.049592 1.130319 5.924081 13 6 0 1.789897 2.725068 4.659474 14 1 0 2.288791 3.507619 4.119359 15 1 0 -0.889245 0.692363 4.408802 16 1 0 1.919295 2.738489 5.719603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075786 0.000000 3 C 1.388171 2.123020 0.000000 4 H 2.139866 3.059992 1.072037 0.000000 5 C 1.387160 2.123265 2.415128 2.734250 0.000000 6 H 2.137587 2.453176 3.385886 3.780793 1.075840 7 H 2.121702 2.416962 1.076116 1.809609 3.373000 8 H 2.129110 3.061391 2.697600 2.577909 1.075359 9 C 2.907497 3.634844 2.740618 2.857333 2.683017 10 H 3.626976 4.496387 3.322061 3.083646 3.201194 11 C 2.737690 3.326832 2.073181 2.389617 3.174067 12 H 2.845905 3.081215 2.374260 3.040908 3.526289 13 C 2.661718 3.192592 3.158198 3.510823 2.039242 14 H 3.457640 3.999337 4.071758 4.280733 2.461786 15 H 3.538874 4.180303 2.523968 2.518544 4.037503 16 H 2.652725 2.809585 3.326185 3.957803 2.368021 6 7 8 9 10 6 H 0.000000 7 H 4.250843 0.000000 8 H 1.801150 3.757051 0.000000 9 C 3.488875 3.512951 2.720569 0.000000 10 H 4.020827 4.156541 2.861705 1.075352 0.000000 11 C 4.092592 2.487670 3.390331 1.387868 2.122530 12 H 4.302467 2.450125 4.016433 2.148603 3.067718 13 C 2.481546 3.996594 2.398013 1.386030 2.119828 14 H 2.598349 4.985557 2.587130 2.140058 2.457199 15 H 5.027041 2.728505 4.064350 2.125029 2.427490 16 H 2.587899 3.967389 3.081468 2.103743 3.042678 11 12 13 14 15 11 C 0.000000 12 H 1.071185 0.000000 13 C 2.409814 2.743387 0.000000 14 H 3.383245 3.791650 1.073781 0.000000 15 H 1.076187 1.786867 3.372318 4.255509 0.000000 16 H 2.654777 2.550399 1.068080 1.813524 3.713856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421200 0.086856 -0.270626 2 1 0 1.869447 0.078391 -1.248541 3 6 0 0.916080 1.285217 0.214974 4 1 0 0.753324 1.417601 1.266282 5 6 0 1.066107 -1.123506 0.306562 6 1 0 1.473323 -2.041511 -0.079280 7 1 0 1.139968 2.189152 -0.324285 8 1 0 0.844842 -1.157037 1.358377 9 6 0 -1.427624 -0.134416 0.266754 10 1 0 -1.857798 -0.222701 1.248354 11 6 0 -1.108468 1.131511 -0.204143 12 1 0 -0.953431 1.313398 -1.248326 13 6 0 -0.871755 -1.264194 -0.312634 14 1 0 -1.113517 -2.241302 0.061288 15 1 0 -1.505962 1.988707 0.311020 16 1 0 -0.623429 -1.213507 -1.350208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6021659 3.9400689 2.4358504 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 230.9343579029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.886770 -0.002437 0.004964 -0.462178 Ang= -55.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724565. 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) = -231.617345144 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.002610689 -0.006598982 -0.003061938 2 1 -0.001566765 0.002244068 0.000449496 3 6 0.000345674 0.002941144 0.001915707 4 1 0.001416661 -0.000449779 -0.000766597 5 6 -0.002796614 0.005025620 -0.003783078 6 1 -0.000527344 -0.000181933 0.001203092 7 1 0.000407512 -0.001879613 -0.002231606 8 1 0.001178966 -0.001451228 0.001052490 9 6 -0.002827103 -0.003828044 0.001252823 10 1 0.000030436 -0.000913872 -0.000358838 11 6 -0.001463993 0.000109637 -0.000714217 12 1 0.001917997 0.004414888 0.001764508 13 6 0.005438295 -0.006172100 0.000062957 14 1 -0.000833951 0.001657770 0.000466021 15 1 0.000851472 -0.001096836 -0.001039529 16 1 0.001039444 0.006179260 0.003788709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006598982 RMS 0.002610831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009152046 RMS 0.001991101 Search for a saddle point. Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07150 0.00468 0.01286 0.01633 0.01935 Eigenvalues --- 0.02323 0.02618 0.02778 0.03107 0.03770 Eigenvalues --- 0.03948 0.04584 0.04983 0.06014 0.08414 Eigenvalues --- 0.08860 0.09700 0.10368 0.10746 0.11227 Eigenvalues --- 0.11827 0.11940 0.13564 0.14722 0.15279 Eigenvalues --- 0.18485 0.18869 0.32862 0.34137 0.34611 Eigenvalues --- 0.37041 0.38933 0.38983 0.39096 0.40329 Eigenvalues --- 0.40373 0.40477 0.40517 0.46424 0.48230 Eigenvalues --- 0.49175 0.55175 Eigenvectors required to have negative eigenvalues: R6 A26 D30 D25 A14 1 0.39671 -0.28794 0.25937 -0.23925 0.23432 R10 D6 R13 D23 R2 1 -0.21057 0.19175 0.17102 -0.16749 -0.16616 RFO step: Lambda0=3.052464472D-04 Lambda=-5.35285796D-03. 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)= 0.06808449 RMS(Int)= 0.00261500 Iteration 2 RMS(Cart)= 0.00369761 RMS(Int)= 0.00083144 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00083143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 -0.00022 0.00000 0.00004 0.00004 2.03298 R2 2.62326 -0.00370 0.00000 0.01087 0.01085 2.63412 R3 2.62135 0.00199 0.00000 -0.00409 -0.00383 2.61752 R4 2.02586 -0.00126 0.00000 0.00713 0.00791 2.03377 R5 2.03356 -0.00041 0.00000 -0.00023 -0.00023 2.03334 R6 4.48670 -0.00042 0.00000 0.07390 0.07410 4.56081 R7 5.74648 0.00168 0.00000 0.19913 0.19849 5.94498 R8 2.03304 -0.00018 0.00000 -0.00028 -0.00028 2.03276 R9 2.03213 -0.00111 0.00000 -0.00786 -0.00786 2.02428 R10 4.47491 -0.00012 0.00000 0.08267 0.08295 4.55786 R11 2.03212 0.00022 0.00000 0.00120 0.00120 2.03332 R12 2.62269 -0.00347 0.00000 0.01032 0.01006 2.63275 R13 2.61922 0.00351 0.00000 0.00269 0.00270 2.62191 R14 2.02425 -0.00084 0.00000 0.00795 0.00786 2.03211 R15 2.03370 0.00021 0.00000 0.00063 0.00063 2.03433 R16 2.02915 0.00059 0.00000 0.00475 0.00475 2.03391 R17 2.01838 0.00092 0.00000 0.01660 0.01669 2.03507 A1 2.06735 0.00000 0.00000 -0.00209 -0.00251 2.06483 A2 2.06921 -0.00095 0.00000 -0.00210 -0.00242 2.06679 A3 2.11127 0.00081 0.00000 -0.01074 -0.01179 2.09947 A4 2.10006 -0.00157 0.00000 -0.03295 -0.03346 2.06660 A5 2.06478 0.00094 0.00000 0.00466 0.00448 2.06926 A6 1.65205 -0.00230 0.00000 -0.03847 -0.04068 1.61137 A7 2.00345 -0.00015 0.00000 -0.01494 -0.01782 1.98563 A8 1.41517 0.00247 0.00000 0.04387 0.04413 1.45930 A9 2.09257 0.00012 0.00000 -0.00403 -0.00375 2.08881 A10 2.07929 -0.00175 0.00000 -0.01267 -0.01279 2.06650 A11 1.49541 0.00192 0.00000 0.06330 0.06266 1.55808 A12 1.98457 0.00088 0.00000 0.00455 0.00421 1.98877 A13 1.55750 -0.00271 0.00000 -0.03310 -0.03247 1.52503 A14 2.13688 0.00220 0.00000 -0.01005 -0.01033 2.12655 A15 2.06757 -0.00121 0.00000 -0.01463 -0.01444 2.05313 A16 2.06586 0.00034 0.00000 0.00526 0.00521 2.07107 A17 2.10533 0.00092 0.00000 -0.00248 -0.00370 2.10163 A18 2.11637 -0.00076 0.00000 -0.03013 -0.03023 2.08614 A19 2.07051 -0.00024 0.00000 -0.00461 -0.00466 2.06585 A20 1.96583 0.00183 0.00000 0.00918 0.00811 1.97394 A21 1.06005 -0.00575 0.00000 -0.11085 -0.11286 0.94719 A22 0.76839 -0.00549 0.00000 -0.09915 -0.09843 0.66997 A23 2.10119 -0.00015 0.00000 -0.01881 -0.01958 2.08161 A24 2.04952 0.00041 0.00000 0.01185 0.01169 2.06120 A25 2.01952 -0.00094 0.00000 -0.02830 -0.02958 1.98994 A26 1.03331 -0.00915 0.00000 -0.03871 -0.03847 0.99484 D1 -2.80024 0.00018 0.00000 -0.00621 -0.00664 -2.80688 D2 -0.18092 -0.00148 0.00000 -0.10122 -0.10056 -0.28148 D3 1.25672 0.00011 0.00000 -0.07183 -0.07227 1.18444 D4 0.62796 0.00090 0.00000 0.05319 0.05309 0.68105 D5 -3.03590 -0.00076 0.00000 -0.04183 -0.04083 -3.07673 D6 -1.59827 0.00083 0.00000 -0.01243 -0.01254 -1.61081 D7 0.29442 0.00094 0.00000 0.03341 0.03322 0.32765 D8 2.88387 -0.00029 0.00000 0.01052 0.01061 2.89448 D9 -1.21754 0.00299 0.00000 0.03458 0.03434 -1.18320 D10 -3.13408 0.00037 0.00000 -0.02605 -0.02659 3.12252 D11 -0.54463 -0.00087 0.00000 -0.04894 -0.04920 -0.59384 D12 1.63715 0.00242 0.00000 -0.02488 -0.02547 1.61167 D13 1.90688 0.00067 0.00000 0.08060 0.07941 1.98629 D14 -2.31763 0.00195 0.00000 0.09087 0.08867 -2.22896 D15 -2.14683 0.00160 0.00000 0.07887 0.07883 -2.06801 D16 2.04094 0.00133 0.00000 0.08351 0.08411 2.12505 D17 -0.01685 0.00148 0.00000 0.10472 0.10447 0.08762 D18 -2.82579 -0.00204 0.00000 0.01691 0.01689 -2.80890 D19 -0.24973 0.00019 0.00000 -0.03072 -0.03014 -0.27986 D20 0.63666 -0.00227 0.00000 0.05752 0.05800 0.69466 D21 -3.07046 -0.00004 0.00000 0.00989 0.01097 -3.05949 D22 0.30951 0.00058 0.00000 0.05544 0.05539 0.36490 D23 2.93745 -0.00113 0.00000 -0.02672 -0.02608 2.91136 D24 3.13055 0.00053 0.00000 0.01129 0.01032 3.14087 D25 -0.52470 -0.00118 0.00000 -0.07087 -0.07115 -0.59585 D26 -1.86296 -0.00015 0.00000 -0.06567 -0.06558 -1.92854 D27 -2.01045 0.00069 0.00000 -0.02518 -0.02283 -2.03329 D28 1.81333 -0.00170 0.00000 -0.01747 -0.01788 1.79545 D29 1.66584 -0.00085 0.00000 0.02302 0.02486 1.69071 D30 1.83423 -0.00056 0.00000 0.00897 0.00741 1.84164 D31 -1.79714 -0.00198 0.00000 -0.06727 -0.06779 -1.86493 Item Value Threshold Converged? Maximum Force 0.009152 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.211808 0.001800 NO RMS Displacement 0.070158 0.001200 NO Predicted change in Energy=-2.714443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510908 0.203089 5.147884 2 1 0 2.780655 0.109537 6.185115 3 6 0 1.316068 -0.374086 4.721005 4 1 0 1.185742 -0.563159 3.669565 5 6 0 3.112386 1.200083 4.397669 6 1 0 4.025066 1.651001 4.745228 7 1 0 0.841523 -1.102747 5.354744 8 1 0 3.028002 1.156001 3.330706 9 6 0 0.632050 2.143341 4.182210 10 1 0 0.388687 2.217289 3.136718 11 6 0 0.026624 1.125674 4.916234 12 1 0 -0.009008 1.194939 5.988756 13 6 0 1.799705 2.738639 4.637448 14 1 0 2.252157 3.522733 4.055297 15 1 0 -0.834142 0.634434 4.495918 16 1 0 1.930882 2.850573 5.700465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075808 0.000000 3 C 1.393915 2.126623 0.000000 4 H 2.128057 3.053565 1.076225 0.000000 5 C 1.385134 2.119976 2.410251 2.711293 0.000000 6 H 2.133367 2.449070 3.382341 3.757834 1.075691 7 H 2.129518 2.432978 1.075996 1.802629 3.372808 8 H 2.116026 3.050233 2.684179 2.542491 1.071202 9 C 2.868311 3.572743 2.663760 2.809719 2.662371 10 H 3.550438 4.410992 3.175724 2.941108 3.169107 11 C 2.660167 3.198012 1.987476 2.397894 3.129916 12 H 2.835632 2.999813 2.413474 3.145947 3.503524 13 C 2.682418 3.204640 3.151181 3.495085 2.036610 14 H 3.504387 4.057751 4.062588 4.240347 2.500383 15 H 3.435182 4.024383 2.385619 2.489382 3.988068 16 H 2.766034 2.910374 3.425750 4.041455 2.411917 6 7 8 9 10 6 H 0.000000 7 H 4.253185 0.000000 8 H 1.800010 3.738899 0.000000 9 C 3.474471 3.457716 2.727725 0.000000 10 H 4.016372 4.018375 2.851306 1.075987 0.000000 11 C 4.036429 2.412926 3.394568 1.393190 2.118818 12 H 4.245952 2.530758 4.036109 2.138698 3.055729 13 C 2.479276 4.023540 2.391868 1.387457 2.124845 14 H 2.668819 5.007346 2.593913 2.131566 2.453669 15 H 4.970661 2.561881 4.067666 2.127189 2.418298 16 H 2.595584 4.115212 3.113038 2.119490 3.058139 11 12 13 14 15 11 C 0.000000 12 H 1.075347 0.000000 13 C 2.413129 2.735048 0.000000 14 H 3.382322 3.777533 1.076298 0.000000 15 H 1.076522 1.795431 3.374145 4.249901 0.000000 16 H 2.686354 2.566595 1.076913 1.805988 3.742668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398319 -0.173946 -0.281102 2 1 0 1.794388 -0.232695 -1.279622 3 6 0 1.104106 1.084867 0.240269 4 1 0 1.012636 1.188379 1.307592 5 6 0 0.826130 -1.309129 0.268947 6 1 0 1.046248 -2.274116 -0.152311 7 1 0 1.515796 1.952036 -0.245834 8 1 0 0.642454 -1.326964 1.324134 9 6 0 -1.393769 0.160578 0.284182 10 1 0 -1.760238 0.208012 1.294726 11 6 0 -0.809872 1.309009 -0.246053 12 1 0 -0.714661 1.411228 -1.312288 13 6 0 -1.125220 -1.083320 -0.268662 14 1 0 -1.585832 -1.958449 0.156077 15 1 0 -0.979371 2.246803 0.254658 16 1 0 -0.969586 -1.142595 -1.332619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891553 4.0577074 2.4833966 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 231.9924757635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994989 0.002338 -0.005999 0.099778 Ang= 11.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618707321 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.004861415 0.002109318 0.000801680 2 1 -0.000471141 0.000593139 0.000127983 3 6 -0.003805651 0.003278058 0.002641984 4 1 -0.001520925 0.001712250 0.001003080 5 6 0.003190157 -0.005849130 0.001209202 6 1 -0.000687559 0.000638927 0.000907148 7 1 0.001257530 -0.001948281 -0.000771953 8 1 0.000544462 0.000751249 -0.002307361 9 6 0.002790605 0.004037374 0.000138430 10 1 0.000854892 0.000877227 -0.000042808 11 6 -0.001152372 -0.008480649 -0.003469392 12 1 0.003403254 -0.000858778 -0.000337876 13 6 -0.010244551 0.002636414 0.002304508 14 1 0.002029811 -0.002370824 -0.000762634 15 1 -0.002475810 0.003086723 0.000641682 16 1 0.001425883 -0.000213016 -0.002083674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244551 RMS 0.002889788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608133 RMS 0.001689199 Search for a saddle point. Step number 21 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07877 0.00698 0.01370 0.01694 0.01957 Eigenvalues --- 0.02327 0.02626 0.02887 0.03228 0.03781 Eigenvalues --- 0.04585 0.04678 0.05251 0.06298 0.08438 Eigenvalues --- 0.08773 0.09690 0.10284 0.10778 0.11113 Eigenvalues --- 0.11665 0.11787 0.13712 0.14488 0.15056 Eigenvalues --- 0.18302 0.18935 0.32665 0.34008 0.35224 Eigenvalues --- 0.36977 0.38938 0.39087 0.39276 0.40339 Eigenvalues --- 0.40377 0.40476 0.40643 0.46407 0.48389 Eigenvalues --- 0.49931 0.55238 Eigenvectors required to have negative eigenvalues: R6 A26 R10 D30 A14 1 -0.30428 0.26122 0.25825 -0.25117 -0.22889 D25 A21 D6 D26 D3 1 0.20677 -0.19514 -0.18403 -0.18140 -0.17645 RFO step: Lambda0=2.615135017D-04 Lambda=-1.53393534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03661782 RMS(Int)= 0.00118202 Iteration 2 RMS(Cart)= 0.00134672 RMS(Int)= 0.00030736 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00030736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 -0.00005 0.00000 0.00038 0.00038 2.03336 R2 2.63412 0.00361 0.00000 -0.00568 -0.00591 2.62820 R3 2.61752 -0.00219 0.00000 0.00708 0.00685 2.62437 R4 2.03377 0.00119 0.00000 -0.00496 -0.00497 2.02879 R5 2.03334 0.00031 0.00000 -0.00001 -0.00001 2.03332 R6 4.56081 -0.00121 0.00000 -0.08084 -0.08067 4.48013 R7 5.94498 -0.00239 0.00000 -0.10496 -0.10493 5.84005 R8 2.03276 -0.00002 0.00000 0.00106 0.00106 2.03382 R9 2.02428 0.00222 0.00000 0.00488 0.00488 2.02916 R10 4.55786 0.00227 0.00000 -0.04012 -0.04035 4.51752 R11 2.03332 -0.00009 0.00000 -0.00034 -0.00034 2.03299 R12 2.63275 0.00290 0.00000 -0.00745 -0.00722 2.62552 R13 2.62191 -0.00366 0.00000 0.00135 0.00159 2.62350 R14 2.03211 0.00307 0.00000 -0.00880 -0.00889 2.02322 R15 2.03433 0.00032 0.00000 -0.00138 -0.00138 2.03295 R16 2.03391 -0.00046 0.00000 -0.00048 -0.00048 2.03343 R17 2.03507 -0.00147 0.00000 -0.00415 -0.00402 2.03105 A1 2.06483 -0.00064 0.00000 -0.00190 -0.00160 2.06323 A2 2.06679 0.00049 0.00000 -0.00652 -0.00611 2.06068 A3 2.09947 0.00004 0.00000 0.00721 0.00647 2.10595 A4 2.06660 0.00122 0.00000 0.01246 0.01158 2.07818 A5 2.06926 -0.00083 0.00000 0.00679 0.00686 2.07612 A6 1.61137 0.00117 0.00000 -0.03531 -0.03517 1.57621 A7 1.98563 -0.00066 0.00000 0.00361 0.00355 1.98918 A8 1.45930 0.00054 0.00000 0.01936 0.01936 1.47866 A9 2.08881 -0.00038 0.00000 -0.01140 -0.01110 2.07771 A10 2.06650 0.00128 0.00000 0.01191 0.01153 2.07803 A11 1.55808 -0.00151 0.00000 0.01997 0.01972 1.57779 A12 1.98877 -0.00021 0.00000 -0.00270 -0.00265 1.98613 A13 1.52503 0.00065 0.00000 -0.03086 -0.03069 1.49434 A14 2.12655 -0.00052 0.00000 0.00891 0.00849 2.13504 A15 2.05313 0.00115 0.00000 0.00844 0.00841 2.06153 A16 2.07107 -0.00080 0.00000 -0.00525 -0.00526 2.06581 A17 2.10163 -0.00048 0.00000 0.00198 0.00199 2.10363 A18 2.08614 -0.00262 0.00000 -0.00274 -0.00383 2.08231 A19 2.06585 0.00072 0.00000 0.01199 0.01185 2.07771 A20 1.97394 0.00036 0.00000 0.01456 0.01474 1.98867 A21 0.94719 0.00380 0.00000 0.05662 0.05661 1.00380 A22 0.66997 0.00326 0.00000 0.04283 0.04352 0.71348 A23 2.08161 -0.00015 0.00000 -0.00354 -0.00348 2.07813 A24 2.06120 0.00174 0.00000 0.01078 0.01032 2.07152 A25 1.98994 -0.00035 0.00000 0.00045 0.00066 1.99060 A26 0.99484 0.00661 0.00000 0.00980 0.00941 1.00425 D1 -2.80688 -0.00118 0.00000 -0.06063 -0.06082 -2.86770 D2 -0.28148 -0.00188 0.00000 -0.02039 -0.02036 -0.30184 D3 1.18444 -0.00062 0.00000 -0.01763 -0.01782 1.16663 D4 0.68105 -0.00093 0.00000 -0.05539 -0.05560 0.62545 D5 -3.07673 -0.00163 0.00000 -0.01515 -0.01514 -3.09187 D6 -1.61081 -0.00037 0.00000 -0.01239 -0.01259 -1.62341 D7 0.32765 -0.00121 0.00000 -0.01693 -0.01700 0.31065 D8 2.89448 0.00002 0.00000 -0.02181 -0.02194 2.87253 D9 -1.18320 -0.00111 0.00000 0.00667 0.00664 -1.17656 D10 3.12252 -0.00168 0.00000 -0.02127 -0.02134 3.10118 D11 -0.59384 -0.00045 0.00000 -0.02615 -0.02629 -0.62012 D12 1.61167 -0.00158 0.00000 0.00232 0.00230 1.61397 D13 1.98629 0.00082 0.00000 0.04248 0.04266 2.02895 D14 -2.22896 -0.00015 0.00000 0.05276 0.05264 -2.17632 D15 -2.06801 0.00025 0.00000 0.04010 0.04032 -2.02769 D16 2.12505 0.00057 0.00000 0.05146 0.05171 2.17676 D17 0.08762 0.00053 0.00000 0.07313 0.07337 0.16099 D18 -2.80890 0.00060 0.00000 -0.06950 -0.06947 -2.87837 D19 -0.27986 -0.00195 0.00000 -0.02286 -0.02292 -0.30279 D20 0.69466 0.00116 0.00000 -0.08411 -0.08445 0.61021 D21 -3.05949 -0.00139 0.00000 -0.03747 -0.03790 -3.09740 D22 0.36490 -0.00178 0.00000 -0.05154 -0.05153 0.31337 D23 2.91136 0.00033 0.00000 -0.03762 -0.03768 2.87369 D24 3.14087 -0.00195 0.00000 -0.03398 -0.03372 3.10715 D25 -0.59585 0.00017 0.00000 -0.02006 -0.01988 -0.61572 D26 -1.92854 0.00015 0.00000 0.05530 0.05541 -1.87312 D27 -2.03329 -0.00003 0.00000 0.08809 0.08718 -1.94611 D28 1.79545 0.00239 0.00000 0.01141 0.01166 1.80711 D29 1.69071 0.00221 0.00000 0.04420 0.04343 1.73413 D30 1.84164 0.00036 0.00000 0.02177 0.02203 1.86367 D31 -1.86493 0.00238 0.00000 0.03342 0.03362 -1.83131 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.137483 0.001800 NO RMS Displacement 0.036840 0.001200 NO Predicted change in Energy=-6.996418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504876 0.200285 5.152190 2 1 0 2.757316 0.110064 6.194269 3 6 0 1.322695 -0.383169 4.709117 4 1 0 1.175471 -0.528294 3.655616 5 6 0 3.117607 1.205967 4.416107 6 1 0 4.011214 1.665343 4.801796 7 1 0 0.846852 -1.127290 5.323615 8 1 0 3.080031 1.164295 3.343788 9 6 0 0.616699 2.138493 4.179538 10 1 0 0.355894 2.227669 3.139636 11 6 0 0.015559 1.129025 4.921122 12 1 0 0.063745 1.164331 5.990096 13 6 0 1.794345 2.729289 4.617124 14 1 0 2.256896 3.486573 4.008486 15 1 0 -0.873958 0.659534 4.539463 16 1 0 1.942064 2.865225 5.672997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.390786 2.122991 0.000000 4 H 2.130230 3.058511 1.073592 0.000000 5 C 1.388759 2.119592 2.415142 2.712544 0.000000 6 H 2.130310 2.435187 3.381290 3.763935 1.076251 7 H 2.130936 2.436997 1.075989 1.802500 3.379938 8 H 2.128482 3.056270 2.710534 2.566991 1.073786 9 C 2.875399 3.571542 2.671640 2.774612 2.679573 10 H 3.574742 4.425139 3.196005 2.921177 3.209410 11 C 2.666955 3.190049 2.010045 2.386128 3.143829 12 H 2.755103 2.899740 2.370784 3.090422 3.435876 13 C 2.680860 3.205470 3.149334 3.452440 2.027792 14 H 3.488444 4.053256 4.042093 4.172907 2.471466 15 H 3.464515 4.028207 2.437478 2.528296 4.030681 16 H 2.773067 2.920150 3.444524 4.021624 2.390567 6 7 8 9 10 6 H 0.000000 7 H 4.252562 0.000000 8 H 1.801093 3.762734 0.000000 9 C 3.483362 3.468029 2.777687 0.000000 10 H 4.054670 4.033182 2.931444 1.075809 0.000000 11 C 4.033253 2.438034 3.446769 1.389367 2.120504 12 H 4.152781 2.511768 4.012596 2.129054 3.056331 13 C 2.465886 4.033618 2.392401 1.388298 2.122200 14 H 2.650255 5.000552 2.551931 2.129983 2.439989 15 H 4.994535 2.601697 4.161544 2.130475 2.435384 16 H 2.545603 4.154725 3.100540 2.124890 3.056196 11 12 13 14 15 11 C 0.000000 12 H 1.070642 0.000000 13 C 2.411915 2.707235 0.000000 14 H 3.378539 3.758923 1.076046 0.000000 15 H 1.075791 1.799567 3.377833 4.251627 0.000000 16 H 2.700209 2.553758 1.074787 1.804381 3.752326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409886 -0.039423 -0.275656 2 1 0 1.804004 -0.049782 -1.276835 3 6 0 1.006321 1.179175 0.259544 4 1 0 0.853842 1.258602 1.319280 5 6 0 0.944941 -1.235185 0.255974 6 1 0 1.244290 -2.162008 -0.201961 7 1 0 1.346662 2.089321 -0.202575 8 1 0 0.783827 -1.307430 1.315143 9 6 0 -1.410893 0.041430 0.276236 10 1 0 -1.809328 0.059073 1.275388 11 6 0 -0.934739 1.231457 -0.259912 12 1 0 -0.762518 1.299309 -1.314431 13 6 0 -1.016594 -1.179064 -0.255076 14 1 0 -1.374447 -2.086824 0.198563 15 1 0 -1.223276 2.162114 0.196102 16 1 0 -0.856587 -1.252715 -1.315331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882606 4.0431187 2.4736605 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 231.8490983829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 -0.000079 0.002489 -0.046039 Ang= -5.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619249882 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.001543037 0.000256767 -0.000793061 2 1 -0.000322731 -0.000027463 -0.000031264 3 6 -0.000674957 0.001674634 0.000990608 4 1 0.000402716 -0.000382377 -0.000412196 5 6 0.000348051 -0.001571199 0.000087946 6 1 -0.000361472 0.000068014 0.000069899 7 1 0.000697589 -0.000805513 -0.000432788 8 1 -0.000058635 -0.000246200 -0.000251700 9 6 0.000302558 0.001634482 0.000052420 10 1 0.000190277 0.000062042 -0.000016090 11 6 0.000728771 -0.003299846 -0.002588607 12 1 -0.000775994 0.001596958 0.002515568 13 6 -0.001875296 0.000159735 0.001048818 14 1 0.000469351 -0.000476555 0.000100111 15 1 -0.000772863 0.000871659 0.000275979 16 1 0.000159597 0.000484862 -0.000615643 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299846 RMS 0.001017241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002150802 RMS 0.000516629 Search for a saddle point. Step number 22 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07172 0.00951 0.01220 0.01787 0.01949 Eigenvalues --- 0.02536 0.02644 0.02923 0.03361 0.03996 Eigenvalues --- 0.04507 0.04903 0.05294 0.06014 0.08467 Eigenvalues --- 0.08782 0.09850 0.10344 0.10741 0.11620 Eigenvalues --- 0.11814 0.12101 0.13706 0.14551 0.15170 Eigenvalues --- 0.18444 0.18939 0.32754 0.34052 0.35234 Eigenvalues --- 0.37147 0.38947 0.39090 0.39208 0.40353 Eigenvalues --- 0.40376 0.40482 0.40665 0.46452 0.48538 Eigenvalues --- 0.50366 0.55299 Eigenvectors required to have negative eigenvalues: R6 R10 D30 A26 A14 1 -0.32754 0.26319 -0.26030 0.25288 -0.22149 D25 A21 D1 D6 D26 1 0.20532 -0.19942 0.18075 -0.17528 -0.17470 RFO step: Lambda0=1.138102756D-05 Lambda=-1.45381388D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01029105 RMS(Int)= 0.00006422 Iteration 2 RMS(Cart)= 0.00007382 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00010 0.00000 -0.00020 -0.00020 2.03317 R2 2.62820 -0.00014 0.00000 -0.00247 -0.00248 2.62573 R3 2.62437 -0.00129 0.00000 0.00133 0.00132 2.62569 R4 2.02879 0.00019 0.00000 0.00143 0.00144 2.03024 R5 2.03332 0.00000 0.00000 0.00013 0.00013 2.03346 R6 4.48013 0.00064 0.00000 0.03014 0.03014 4.51028 R7 5.84005 0.00032 0.00000 0.02068 0.02067 5.86073 R8 2.03382 -0.00025 0.00000 -0.00024 -0.00024 2.03358 R9 2.02916 0.00026 0.00000 0.00090 0.00090 2.03006 R10 4.51752 0.00095 0.00000 0.00881 0.00881 4.52633 R11 2.03299 -0.00003 0.00000 0.00003 0.00003 2.03301 R12 2.62552 0.00076 0.00000 -0.00018 -0.00017 2.62535 R13 2.62350 -0.00063 0.00000 0.00300 0.00301 2.62651 R14 2.02322 0.00215 0.00000 0.00623 0.00624 2.02946 R15 2.03295 0.00016 0.00000 0.00060 0.00060 2.03355 R16 2.03343 -0.00019 0.00000 0.00013 0.00013 2.03356 R17 2.03105 -0.00087 0.00000 -0.00105 -0.00106 2.03000 A1 2.06323 -0.00021 0.00000 -0.00027 -0.00027 2.06297 A2 2.06068 0.00045 0.00000 0.00171 0.00171 2.06239 A3 2.10595 -0.00028 0.00000 -0.00143 -0.00143 2.10451 A4 2.07818 -0.00024 0.00000 -0.00273 -0.00274 2.07543 A5 2.07612 -0.00013 0.00000 -0.00036 -0.00043 2.07569 A6 1.57621 0.00092 0.00000 0.01078 0.01075 1.58696 A7 1.98918 -0.00016 0.00000 -0.00401 -0.00402 1.98516 A8 1.47866 0.00035 0.00000 0.00944 0.00947 1.48814 A9 2.07771 -0.00010 0.00000 -0.00057 -0.00057 2.07714 A10 2.07803 0.00001 0.00000 -0.00122 -0.00120 2.07683 A11 1.57779 -0.00015 0.00000 -0.00312 -0.00317 1.57462 A12 1.98613 0.00012 0.00000 0.00101 0.00100 1.98713 A13 1.49434 -0.00003 0.00000 0.00047 0.00048 1.49482 A14 2.13504 0.00010 0.00000 0.00413 0.00414 2.13918 A15 2.06153 0.00016 0.00000 0.00063 0.00061 2.06215 A16 2.06581 -0.00015 0.00000 -0.00179 -0.00180 2.06400 A17 2.10363 -0.00011 0.00000 -0.00097 -0.00096 2.10267 A18 2.08231 -0.00090 0.00000 -0.00323 -0.00326 2.07904 A19 2.07771 0.00036 0.00000 -0.00133 -0.00141 2.07629 A20 1.98867 0.00005 0.00000 -0.00517 -0.00524 1.98343 A21 1.00380 0.00022 0.00000 -0.00581 -0.00584 0.99796 A22 0.71348 0.00017 0.00000 -0.00564 -0.00563 0.70785 A23 2.07813 -0.00016 0.00000 -0.00084 -0.00085 2.07728 A24 2.07152 0.00119 0.00000 0.00214 0.00215 2.07367 A25 1.99060 -0.00068 0.00000 -0.00307 -0.00308 1.98752 A26 1.00425 0.00087 0.00000 -0.00865 -0.00863 0.99562 D1 -2.86770 0.00022 0.00000 0.00673 0.00673 -2.86097 D2 -0.30184 -0.00084 0.00000 -0.00785 -0.00784 -0.30968 D3 1.16663 0.00008 0.00000 0.00896 0.00897 1.17559 D4 0.62545 0.00025 0.00000 0.00633 0.00633 0.63179 D5 -3.09187 -0.00081 0.00000 -0.00825 -0.00824 -3.10011 D6 -1.62341 0.00011 0.00000 0.00855 0.00857 -1.61483 D7 0.31065 -0.00013 0.00000 -0.00055 -0.00055 0.31010 D8 2.87253 -0.00004 0.00000 -0.00167 -0.00166 2.87087 D9 -1.17656 -0.00002 0.00000 0.00063 0.00064 -1.17592 D10 3.10118 -0.00029 0.00000 -0.00053 -0.00054 3.10064 D11 -0.62012 -0.00019 0.00000 -0.00165 -0.00165 -0.62177 D12 1.61397 -0.00018 0.00000 0.00065 0.00064 1.61461 D13 2.02895 -0.00005 0.00000 -0.00927 -0.00932 2.01964 D14 -2.17632 -0.00029 0.00000 -0.01116 -0.01110 -2.18742 D15 -2.02769 -0.00024 0.00000 -0.00744 -0.00742 -2.03511 D16 2.17676 -0.00015 0.00000 -0.00711 -0.00711 2.16965 D17 0.16099 -0.00030 0.00000 -0.00953 -0.00954 0.15145 D18 -2.87837 0.00035 0.00000 0.01077 0.01076 -2.86761 D19 -0.30279 -0.00059 0.00000 -0.00955 -0.00956 -0.31234 D20 0.61021 0.00070 0.00000 0.01793 0.01793 0.62814 D21 -3.09740 -0.00024 0.00000 -0.00239 -0.00238 -3.09978 D22 0.31337 -0.00026 0.00000 0.00433 0.00432 0.31770 D23 2.87369 0.00017 0.00000 0.00006 0.00005 2.87373 D24 3.10715 -0.00055 0.00000 -0.00238 -0.00239 3.10476 D25 -0.61572 -0.00012 0.00000 -0.00665 -0.00666 -0.62238 D26 -1.87312 0.00006 0.00000 -0.00349 -0.00345 -1.87658 D27 -1.94611 -0.00009 0.00000 -0.00898 -0.00896 -1.95507 D28 1.80711 0.00084 0.00000 0.01469 0.01469 1.82180 D29 1.73413 0.00069 0.00000 0.00921 0.00918 1.74331 D30 1.86367 0.00002 0.00000 0.00817 0.00816 1.87183 D31 -1.83131 0.00056 0.00000 0.00471 0.00470 -1.82660 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.040899 0.001800 NO RMS Displacement 0.010326 0.001200 NO Predicted change in Energy=-6.727216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509365 0.200267 5.151605 2 1 0 2.767955 0.110434 6.192101 3 6 0 1.326708 -0.384785 4.716088 4 1 0 1.178624 -0.534874 3.662627 5 6 0 3.114958 1.207054 4.409831 6 1 0 4.009666 1.668942 4.789574 7 1 0 0.860074 -1.134980 5.330388 8 1 0 3.070796 1.162111 3.337418 9 6 0 0.616112 2.140558 4.179811 10 1 0 0.364176 2.230894 3.137811 11 6 0 0.009323 1.130439 4.915712 12 1 0 0.042102 1.173351 5.988295 13 6 0 1.795848 2.725449 4.624688 14 1 0 2.264135 3.481896 4.019280 15 1 0 -0.882144 0.667801 4.529373 16 1 0 1.939609 2.862783 5.680358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 C 1.389474 2.121568 0.000000 4 H 2.127995 3.056246 1.074354 0.000000 5 C 1.389457 2.121196 2.413624 2.709616 0.000000 6 H 2.130487 2.436776 3.379565 3.760534 1.076126 7 H 2.129556 2.435901 1.076060 1.800841 3.378912 8 H 2.128761 3.057279 2.708406 2.562389 1.074262 9 C 2.879847 3.577869 2.677666 2.782416 2.677419 10 H 3.575003 4.427550 3.202999 2.930568 3.198919 11 C 2.677886 3.206186 2.017735 2.389718 3.147499 12 H 2.781066 2.932849 2.386736 3.101363 3.454726 13 C 2.676432 3.200012 3.146744 3.454886 2.022805 14 H 3.480141 4.042492 4.039249 4.176120 2.459946 15 H 3.479669 4.049512 2.453941 2.538590 4.035085 16 H 2.773660 2.919497 3.442697 4.024228 2.395229 6 7 8 9 10 6 H 0.000000 7 H 4.251398 0.000000 8 H 1.801974 3.759768 0.000000 9 C 3.480006 3.480301 2.773528 0.000000 10 H 4.041499 4.047520 2.916836 1.075823 0.000000 11 C 4.038396 2.455169 3.444508 1.389275 2.120814 12 H 4.174219 2.535806 4.024955 2.129693 3.057350 13 C 2.458533 4.034426 2.393028 1.389889 2.122516 14 H 2.631926 5.000593 2.548929 2.130948 2.439639 15 H 4.999980 2.631914 4.158226 2.129784 2.435779 16 H 2.550273 4.155717 3.108253 2.127180 3.057093 11 12 13 14 15 11 C 0.000000 12 H 1.073942 0.000000 13 C 2.412555 2.709992 0.000000 14 H 3.378922 3.760828 1.076115 0.000000 15 H 1.076107 1.799518 3.378556 4.251870 0.000000 16 H 2.704016 2.559207 1.074228 1.802164 3.755663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412921 0.002189 -0.276319 2 1 0 1.809699 -0.000205 -1.276385 3 6 0 0.973304 1.209444 0.252745 4 1 0 0.822546 1.287477 1.313604 5 6 0 0.980416 -1.204156 0.260581 6 1 0 1.306662 -2.124004 -0.192730 7 1 0 1.294541 2.127350 -0.207864 8 1 0 0.820755 -1.274902 1.320554 9 6 0 -1.413194 -0.004606 0.277348 10 1 0 -1.806080 -0.007648 1.278861 11 6 0 -0.979973 1.204101 -0.253153 12 1 0 -0.826488 1.284623 -1.313016 13 6 0 -0.974011 -1.208434 -0.260895 14 1 0 -1.297309 -2.130598 0.189790 15 1 0 -1.304493 2.121232 0.206807 16 1 0 -0.816606 -1.274551 -1.321469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887364 4.0329052 2.4702869 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 231.7213024899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.000204 -0.000420 -0.015802 Ang= -1.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312613 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669113 0.000399307 -0.000257608 2 1 -0.000152827 0.000184943 0.000005008 3 6 -0.000346684 -0.000112461 -0.000453005 4 1 0.000093647 0.000126279 0.000013110 5 6 -0.000242141 -0.000307589 0.000484072 6 1 -0.000042240 -0.000128133 -0.000075822 7 1 0.000044264 -0.000047383 -0.000026111 8 1 -0.000013403 -0.000103613 0.000099084 9 6 0.000981508 0.000533359 0.000441837 10 1 0.000115082 0.000080613 -0.000003686 11 6 -0.000295746 -0.001102197 0.000140048 12 1 0.000174232 0.000586397 0.000198494 13 6 -0.001159369 -0.000086413 -0.000469730 14 1 0.000048471 -0.000148279 0.000052399 15 1 -0.000031158 0.000130766 -0.000082313 16 1 0.000157250 -0.000005596 -0.000065777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159369 RMS 0.000364657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070731 RMS 0.000192342 Search for a saddle point. Step number 23 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07977 0.00907 0.01374 0.01764 0.01982 Eigenvalues --- 0.02468 0.02701 0.02918 0.03419 0.04037 Eigenvalues --- 0.04670 0.04995 0.05692 0.05994 0.08530 Eigenvalues --- 0.08944 0.09936 0.10321 0.10594 0.11737 Eigenvalues --- 0.11861 0.12045 0.13605 0.14619 0.15192 Eigenvalues --- 0.18406 0.18899 0.32985 0.34433 0.34811 Eigenvalues --- 0.37116 0.38949 0.39088 0.39193 0.40356 Eigenvalues --- 0.40375 0.40477 0.40584 0.46446 0.48560 Eigenvalues --- 0.50460 0.55297 Eigenvectors required to have negative eigenvalues: R10 R6 D30 A26 A14 1 0.29021 -0.25160 -0.24827 0.24156 -0.22625 A21 D25 D1 D26 R13 1 -0.21406 0.20202 0.19684 -0.17873 -0.17574 RFO step: Lambda0=6.178359271D-06 Lambda=-2.60513354D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706427 RMS(Int)= 0.00002706 Iteration 2 RMS(Cart)= 0.00003950 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00005 0.00000 -0.00013 -0.00013 2.03304 R2 2.62573 0.00029 0.00000 -0.00071 -0.00070 2.62502 R3 2.62569 -0.00074 0.00000 0.00102 0.00102 2.62671 R4 2.03024 -0.00016 0.00000 -0.00044 -0.00042 2.02982 R5 2.03346 0.00000 0.00000 -0.00010 -0.00010 2.03336 R6 4.51028 -0.00001 0.00000 0.01282 0.01283 4.52311 R7 5.86073 0.00013 0.00000 0.01185 0.01183 5.87256 R8 2.03358 -0.00012 0.00000 -0.00009 -0.00009 2.03350 R9 2.03006 -0.00009 0.00000 0.00025 0.00025 2.03032 R10 4.52633 0.00001 0.00000 -0.00553 -0.00552 4.52081 R11 2.03301 -0.00002 0.00000 0.00008 0.00008 2.03309 R12 2.62535 0.00031 0.00000 -0.00022 -0.00022 2.62513 R13 2.62651 -0.00107 0.00000 -0.00024 -0.00025 2.62626 R14 2.02946 -0.00002 0.00000 0.00014 0.00015 2.02960 R15 2.03355 0.00000 0.00000 -0.00005 -0.00005 2.03349 R16 2.03356 -0.00011 0.00000 -0.00010 -0.00010 2.03346 R17 2.03000 -0.00001 0.00000 0.00118 0.00117 2.03116 A1 2.06297 0.00000 0.00000 0.00040 0.00040 2.06336 A2 2.06239 0.00003 0.00000 -0.00014 -0.00015 2.06225 A3 2.10451 -0.00004 0.00000 -0.00125 -0.00125 2.10326 A4 2.07543 -0.00003 0.00000 -0.00067 -0.00067 2.07476 A5 2.07569 -0.00008 0.00000 0.00108 0.00109 2.07678 A6 1.58696 -0.00022 0.00000 -0.00866 -0.00868 1.57828 A7 1.98516 0.00009 0.00000 0.00138 0.00137 1.98653 A8 1.48814 0.00004 0.00000 0.00679 0.00680 1.49494 A9 2.07714 0.00006 0.00000 -0.00139 -0.00139 2.07575 A10 2.07683 -0.00016 0.00000 -0.00186 -0.00188 2.07494 A11 1.57462 0.00012 0.00000 0.00626 0.00626 1.58088 A12 1.98713 0.00004 0.00000 -0.00146 -0.00147 1.98566 A13 1.49482 0.00003 0.00000 -0.00227 -0.00226 1.49256 A14 2.13918 0.00002 0.00000 0.00378 0.00378 2.14297 A15 2.06215 0.00005 0.00000 0.00099 0.00100 2.06315 A16 2.06400 -0.00021 0.00000 -0.00146 -0.00145 2.06256 A17 2.10267 0.00015 0.00000 0.00000 -0.00003 2.10264 A18 2.07904 -0.00031 0.00000 -0.00435 -0.00433 2.07471 A19 2.07629 0.00001 0.00000 -0.00027 -0.00027 2.07602 A20 1.98343 0.00023 0.00000 0.00281 0.00279 1.98622 A21 0.99796 -0.00032 0.00000 -0.00359 -0.00362 0.99434 A22 0.70785 -0.00027 0.00000 -0.00415 -0.00412 0.70373 A23 2.07728 0.00006 0.00000 -0.00049 -0.00048 2.07680 A24 2.07367 0.00008 0.00000 0.00001 0.00000 2.07367 A25 1.98752 -0.00006 0.00000 -0.00126 -0.00126 1.98626 A26 0.99562 0.00012 0.00000 -0.00178 -0.00179 0.99383 D1 -2.86097 -0.00009 0.00000 -0.01080 -0.01080 -2.87177 D2 -0.30968 -0.00008 0.00000 -0.00710 -0.00709 -0.31678 D3 1.17559 -0.00016 0.00000 -0.00417 -0.00417 1.17143 D4 0.63179 -0.00005 0.00000 -0.00761 -0.00760 0.62418 D5 -3.10011 -0.00005 0.00000 -0.00391 -0.00390 -3.10401 D6 -1.61483 -0.00012 0.00000 -0.00098 -0.00097 -1.61580 D7 0.31010 0.00010 0.00000 0.00523 0.00522 0.31533 D8 2.87087 -0.00002 0.00000 -0.00397 -0.00397 2.86691 D9 -1.17592 0.00001 0.00000 0.00427 0.00428 -1.17164 D10 3.10064 0.00007 0.00000 0.00214 0.00214 3.10278 D11 -0.62177 -0.00006 0.00000 -0.00706 -0.00705 -0.62883 D12 1.61461 -0.00003 0.00000 0.00119 0.00120 1.61581 D13 2.01964 0.00020 0.00000 0.01069 0.01069 2.03033 D14 -2.18742 0.00014 0.00000 0.01233 0.01231 -2.17511 D15 -2.03511 0.00010 0.00000 0.00712 0.00712 -2.02799 D16 2.16965 0.00006 0.00000 0.00896 0.00897 2.17862 D17 0.15145 0.00000 0.00000 0.01141 0.01143 0.16288 D18 -2.86761 -0.00001 0.00000 -0.00244 -0.00244 -2.87005 D19 -0.31234 -0.00007 0.00000 -0.00485 -0.00484 -0.31718 D20 0.62814 0.00003 0.00000 -0.00067 -0.00066 0.62748 D21 -3.09978 -0.00002 0.00000 -0.00308 -0.00306 -3.10284 D22 0.31770 -0.00011 0.00000 -0.00193 -0.00193 0.31577 D23 2.87373 0.00003 0.00000 -0.00552 -0.00551 2.86822 D24 3.10476 -0.00010 0.00000 -0.00321 -0.00322 3.10154 D25 -0.62238 0.00003 0.00000 -0.00681 -0.00681 -0.62919 D26 -1.87658 -0.00009 0.00000 0.00158 0.00159 -1.87499 D27 -1.95507 0.00005 0.00000 0.00958 0.00961 -1.94546 D28 1.82180 0.00002 0.00000 0.00469 0.00469 1.82649 D29 1.74331 0.00016 0.00000 0.01269 0.01272 1.75603 D30 1.87183 -0.00016 0.00000 0.00409 0.00406 1.87589 D31 -1.82660 0.00001 0.00000 0.00089 0.00088 -1.82573 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.022586 0.001800 NO RMS Displacement 0.007079 0.001200 NO Predicted change in Energy=-9.967137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507376 0.199318 5.152178 2 1 0 2.760621 0.110118 6.193974 3 6 0 1.327692 -0.386201 4.710451 4 1 0 1.181842 -0.527157 3.655642 5 6 0 3.113563 1.209053 4.413895 6 1 0 4.007084 1.669829 4.797629 7 1 0 0.860695 -1.141225 5.318436 8 1 0 3.077636 1.160745 3.341186 9 6 0 0.614561 2.138520 4.181114 10 1 0 0.360955 2.226675 3.139289 11 6 0 0.009991 1.130195 4.921069 12 1 0 0.049459 1.178886 5.993258 13 6 0 1.795955 2.723744 4.620705 14 1 0 2.263642 3.476566 4.010432 15 1 0 -0.884563 0.669294 4.539902 16 1 0 1.940797 2.868980 5.675798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389103 2.121428 0.000000 4 H 2.127070 3.056434 1.074134 0.000000 5 C 1.389997 2.121534 2.412906 2.705720 0.000000 6 H 2.130079 2.436421 3.378461 3.756711 1.076079 7 H 2.129849 2.437652 1.076008 1.801416 3.378967 8 H 2.128199 3.056585 2.707440 2.557720 1.074397 9 C 2.878579 3.573737 2.676373 2.775565 2.676397 10 H 3.573377 4.423722 3.198477 2.919601 3.199535 11 C 2.675234 3.197939 2.019940 2.391936 3.145728 12 H 2.776387 2.921121 2.393527 3.107624 3.447322 13 C 2.676063 3.199500 3.146281 3.446279 2.018204 14 H 3.478987 4.043243 4.035716 4.162448 2.454947 15 H 3.478650 4.041781 2.457078 2.546261 4.036363 16 H 2.778900 2.924369 3.450217 4.023778 2.392307 6 7 8 9 10 6 H 0.000000 7 H 4.251239 0.000000 8 H 1.801185 3.758113 0.000000 9 C 3.479795 3.480059 2.779974 0.000000 10 H 4.044061 4.042422 2.925290 1.075866 0.000000 11 C 4.035245 2.457834 3.450711 1.389158 2.121365 12 H 4.163334 2.548805 4.025378 2.126994 3.056147 13 C 2.455836 4.037268 2.392245 1.389755 2.121531 14 H 2.631268 5.000314 2.544308 2.130486 2.437486 15 H 4.999571 2.632493 4.168628 2.129490 2.436898 16 H 2.545327 4.168461 3.108196 2.127570 3.056523 11 12 13 14 15 11 C 0.000000 12 H 1.074019 0.000000 13 C 2.412320 2.705686 0.000000 14 H 3.378411 3.756799 1.076060 0.000000 15 H 1.076078 1.801201 3.378235 4.251154 0.000000 16 H 2.705734 2.556238 1.074846 1.801897 3.756532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412015 -0.001243 -0.277679 2 1 0 1.804186 -0.001490 -1.279492 3 6 0 0.978437 1.204974 0.257726 4 1 0 0.823412 1.275859 1.318248 5 6 0 0.974457 -1.207928 0.255748 6 1 0 1.297743 -2.126885 -0.201364 7 1 0 1.304862 2.124345 -0.196142 8 1 0 0.823263 -1.281860 1.316881 9 6 0 -1.412498 0.002473 0.277595 10 1 0 -1.804158 0.003672 1.279637 11 6 0 -0.974627 1.207236 -0.257731 12 1 0 -0.821412 1.278226 -1.318393 13 6 0 -0.977881 -1.205081 -0.255640 14 1 0 -1.302591 -2.123793 0.200908 15 1 0 -1.298126 2.127357 0.196878 16 1 0 -0.826596 -1.278007 -1.317285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899169 4.0361202 2.4723648 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 231.7696409582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000044 -0.000257 0.001878 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320636 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000173591 0.000104473 -0.000249266 2 1 -0.000067073 -0.000018423 0.000012238 3 6 0.000387121 -0.000129613 0.000179295 4 1 -0.000041189 0.000017700 -0.000067488 5 6 -0.000147804 -0.000058811 0.000191470 6 1 -0.000024586 0.000012025 -0.000021640 7 1 -0.000089639 0.000073658 0.000017937 8 1 -0.000140081 0.000019653 0.000091566 9 6 0.000169830 -0.000085560 -0.000017696 10 1 -0.000014692 -0.000043746 0.000013298 11 6 -0.000524056 0.000441059 -0.000348374 12 1 0.000144727 -0.000131100 0.000167740 13 6 0.000136707 -0.000051141 0.000347228 14 1 -0.000068375 0.000033775 0.000051802 15 1 0.000056082 -0.000083580 0.000041441 16 1 0.000049436 -0.000100370 -0.000409551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524056 RMS 0.000174222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302773 RMS 0.000090791 Search for a saddle point. Step number 24 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08534 0.01126 0.01698 0.01802 0.02163 Eigenvalues --- 0.02452 0.02692 0.02949 0.03429 0.04036 Eigenvalues --- 0.04657 0.04999 0.05690 0.05936 0.08541 Eigenvalues --- 0.08958 0.09985 0.10301 0.10517 0.11705 Eigenvalues --- 0.11930 0.12119 0.13671 0.14622 0.15214 Eigenvalues --- 0.18392 0.18920 0.33004 0.34483 0.34666 Eigenvalues --- 0.37134 0.38951 0.39089 0.39227 0.40363 Eigenvalues --- 0.40375 0.40475 0.40576 0.46447 0.48638 Eigenvalues --- 0.50486 0.55337 Eigenvectors required to have negative eigenvalues: R6 R10 D30 A26 A14 1 -0.29663 0.28747 -0.25547 0.24492 -0.22233 D25 A21 D1 R13 D23 1 0.21000 -0.20019 0.20016 -0.18108 0.17642 RFO step: Lambda0=9.413495563D-07 Lambda=-3.88323987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125135 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 R2 2.62502 -0.00012 0.00000 0.00029 0.00029 2.62532 R3 2.62671 -0.00025 0.00000 -0.00125 -0.00125 2.62546 R4 2.02982 0.00012 0.00000 0.00021 0.00021 2.03002 R5 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R6 4.52311 0.00012 0.00000 -0.00262 -0.00262 4.52049 R7 5.87256 -0.00004 0.00000 -0.00250 -0.00250 5.87006 R8 2.03350 -0.00002 0.00000 -0.00013 -0.00013 2.03337 R9 2.03032 -0.00009 0.00000 -0.00029 -0.00029 2.03002 R10 4.52081 -0.00016 0.00000 0.00088 0.00088 4.52168 R11 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R12 2.62513 -0.00010 0.00000 0.00019 0.00019 2.62532 R13 2.62626 0.00003 0.00000 -0.00073 -0.00073 2.62553 R14 2.02960 0.00021 0.00000 0.00041 0.00041 2.03001 R15 2.03349 -0.00003 0.00000 -0.00011 -0.00011 2.03338 R16 2.03346 -0.00004 0.00000 -0.00011 -0.00011 2.03335 R17 2.03116 -0.00030 0.00000 -0.00109 -0.00109 2.03008 A1 2.06336 -0.00002 0.00000 -0.00042 -0.00042 2.06294 A2 2.06225 0.00006 0.00000 0.00073 0.00073 2.06298 A3 2.10326 -0.00006 0.00000 -0.00015 -0.00015 2.10311 A4 2.07476 0.00003 0.00000 0.00010 0.00010 2.07486 A5 2.07678 0.00008 0.00000 0.00040 0.00040 2.07718 A6 1.57828 0.00013 0.00000 0.00129 0.00129 1.57957 A7 1.98653 -0.00004 0.00000 -0.00007 -0.00007 1.98646 A8 1.49494 -0.00006 0.00000 -0.00202 -0.00202 1.49292 A9 2.07575 0.00001 0.00000 0.00105 0.00105 2.07680 A10 2.07494 -0.00003 0.00000 -0.00001 -0.00001 2.07493 A11 1.58088 0.00008 0.00000 -0.00064 -0.00064 1.58024 A12 1.98566 0.00004 0.00000 0.00059 0.00059 1.98624 A13 1.49256 -0.00004 0.00000 -0.00004 -0.00004 1.49252 A14 2.14297 -0.00007 0.00000 -0.00183 -0.00183 2.14114 A15 2.06315 -0.00006 0.00000 -0.00029 -0.00029 2.06286 A16 2.06256 0.00003 0.00000 0.00032 0.00032 2.06288 A17 2.10264 0.00003 0.00000 0.00034 0.00033 2.10298 A18 2.07471 -0.00002 0.00000 0.00039 0.00039 2.07510 A19 2.07602 0.00012 0.00000 0.00091 0.00090 2.07693 A20 1.98622 -0.00002 0.00000 -0.00013 -0.00013 1.98609 A21 0.99434 0.00019 0.00000 0.00135 0.00135 0.99569 A22 0.70373 0.00014 0.00000 0.00129 0.00129 0.70502 A23 2.07680 -0.00009 0.00000 0.00006 0.00006 2.07685 A24 2.07367 0.00015 0.00000 0.00121 0.00121 2.07488 A25 1.98626 -0.00009 0.00000 -0.00003 -0.00003 1.98622 A26 0.99383 0.00004 0.00000 0.00141 0.00141 0.99524 D1 -2.87177 -0.00005 0.00000 0.00137 0.00137 -2.87040 D2 -0.31678 0.00007 0.00000 0.00215 0.00215 -0.31463 D3 1.17143 0.00007 0.00000 0.00055 0.00055 1.17197 D4 0.62418 -0.00002 0.00000 0.00074 0.00074 0.62493 D5 -3.10401 0.00009 0.00000 0.00153 0.00153 -3.10248 D6 -1.61580 0.00010 0.00000 -0.00008 -0.00008 -1.61588 D7 0.31533 0.00004 0.00000 -0.00107 -0.00107 0.31426 D8 2.86691 0.00008 0.00000 0.00209 0.00209 2.86900 D9 -1.17164 0.00004 0.00000 -0.00062 -0.00062 -1.17227 D10 3.10278 0.00000 0.00000 -0.00067 -0.00067 3.10211 D11 -0.62883 0.00004 0.00000 0.00249 0.00249 -0.62634 D12 1.61581 0.00000 0.00000 -0.00023 -0.00023 1.61558 D13 2.03033 -0.00008 0.00000 -0.00092 -0.00092 2.02941 D14 -2.17511 -0.00001 0.00000 -0.00055 -0.00055 -2.17566 D15 -2.02799 -0.00008 0.00000 -0.00071 -0.00071 -2.02870 D16 2.17862 -0.00008 0.00000 -0.00182 -0.00182 2.17680 D17 0.16288 -0.00008 0.00000 -0.00210 -0.00210 0.16079 D18 -2.87005 -0.00008 0.00000 -0.00089 -0.00089 -2.87094 D19 -0.31718 0.00006 0.00000 0.00120 0.00120 -0.31598 D20 0.62748 -0.00009 0.00000 -0.00210 -0.00210 0.62538 D21 -3.10284 0.00004 0.00000 -0.00001 -0.00001 -3.10285 D22 0.31577 0.00004 0.00000 -0.00066 -0.00066 0.31511 D23 2.86822 -0.00003 0.00000 0.00158 0.00158 2.86980 D24 3.10154 0.00004 0.00000 0.00043 0.00043 3.10197 D25 -0.62919 -0.00003 0.00000 0.00267 0.00267 -0.62652 D26 -1.87499 0.00018 0.00000 0.00102 0.00102 -1.87398 D27 -1.94546 0.00012 0.00000 0.00018 0.00018 -1.94528 D28 1.82649 0.00001 0.00000 -0.00129 -0.00129 1.82520 D29 1.75603 -0.00005 0.00000 -0.00213 -0.00213 1.75390 D30 1.87589 0.00005 0.00000 -0.00155 -0.00155 1.87434 D31 -1.82573 -0.00002 0.00000 0.00058 0.00058 -1.82515 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.004108 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-1.470698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508189 0.199381 5.152312 2 1 0 2.761762 0.109730 6.193992 3 6 0 1.327975 -0.385941 4.711257 4 1 0 1.181803 -0.527918 3.656519 5 6 0 3.113976 1.208137 4.413608 6 1 0 4.007469 1.669904 4.796030 7 1 0 0.859897 -1.139595 5.320096 8 1 0 3.075462 1.160574 3.341112 9 6 0 0.615029 2.138827 4.180779 10 1 0 0.361833 2.227335 3.138909 11 6 0 0.009576 1.130345 4.919990 12 1 0 0.048993 1.177731 5.992456 13 6 0 1.795351 2.724437 4.621514 14 1 0 2.263288 3.477546 4.011884 15 1 0 -0.884335 0.668690 4.538391 16 1 0 1.941037 2.868156 5.676111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.389257 2.121305 0.000000 4 H 2.127361 3.056409 1.074243 0.000000 5 C 1.389335 2.121396 2.412359 2.705618 0.000000 6 H 2.130074 2.437258 3.378368 3.756767 1.076013 7 H 2.130229 2.437538 1.076001 1.801461 3.378526 8 H 2.127472 3.056404 2.706052 2.556645 1.074241 9 C 2.879128 3.574734 2.676593 2.776259 2.676776 10 H 3.573966 4.424640 3.199206 2.920906 3.199674 11 C 2.676515 3.199884 2.020116 2.391717 3.146390 12 H 2.776807 2.922389 2.392141 3.106301 3.447870 13 C 2.676900 3.200520 3.146576 3.447531 2.020189 14 H 3.479499 4.043792 4.036144 4.164089 2.456678 15 H 3.479420 4.043200 2.456917 2.545288 4.036466 16 H 2.778198 2.924158 3.449048 4.023495 2.392772 6 7 8 9 10 6 H 0.000000 7 H 4.251486 0.000000 8 H 1.801344 3.757111 0.000000 9 C 3.479521 3.479376 2.777724 0.000000 10 H 4.043197 4.042508 2.922781 1.075842 0.000000 11 C 4.036042 2.456778 3.448684 1.389259 2.121255 12 H 4.164517 2.545513 4.023610 2.127504 3.056513 13 C 2.456819 4.036562 2.392442 1.389369 2.121368 14 H 2.631467 4.999891 2.545176 2.130129 2.437343 15 H 4.999855 2.631217 4.165983 2.130089 2.437388 16 H 2.545681 4.166254 3.107246 2.127495 3.056457 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 C 2.412303 2.705836 0.000000 14 H 3.378346 3.756982 1.076004 0.000000 15 H 1.076021 1.801257 3.378420 4.251400 0.000000 16 H 2.705965 2.556842 1.074270 1.801347 3.756965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412559 -0.000463 -0.277545 2 1 0 1.805440 -0.000409 -1.279082 3 6 0 0.977358 1.205751 0.256949 4 1 0 0.822612 1.277528 1.317562 5 6 0 0.976413 -1.206608 0.256534 6 1 0 1.299705 -2.126106 -0.199327 7 1 0 1.301414 2.125380 -0.198076 8 1 0 0.822852 -1.279117 1.317268 9 6 0 -1.412535 0.000707 0.277631 10 1 0 -1.804363 0.001106 1.279582 11 6 0 -0.976287 1.206486 -0.256995 12 1 0 -0.821996 1.278440 -1.317655 13 6 0 -0.977519 -1.205817 -0.256604 14 1 0 -1.301394 -2.125078 0.199301 15 1 0 -1.299816 2.126322 0.198034 16 1 0 -0.824383 -1.278401 -1.317423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906893 4.0340124 2.4717205 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 231.7607009529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000040 -0.000477 Ang= 0.05 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) = -231.619322216 A.U. after 10 cycles NFock= 10 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 0.000009235 -0.000035295 -0.000043723 2 1 -0.000035396 0.000046610 0.000011627 3 6 -0.000004138 -0.000017504 -0.000007634 4 1 0.000017608 -0.000007794 0.000002665 5 6 0.000041281 0.000032399 0.000073248 6 1 0.000010024 -0.000017867 -0.000008206 7 1 0.000023241 -0.000008598 -0.000001170 8 1 -0.000063241 0.000019131 -0.000000435 9 6 0.000067306 -0.000009515 0.000078169 10 1 0.000008141 -0.000009439 -0.000003208 11 6 -0.000134248 0.000023717 -0.000009926 12 1 0.000043872 0.000028844 0.000002282 13 6 -0.000003764 0.000023391 -0.000071708 14 1 -0.000013718 0.000016395 0.000002051 15 1 0.000017702 -0.000008162 -0.000014142 16 1 0.000016094 -0.000076313 -0.000009891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134248 RMS 0.000037198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052138 RMS 0.000018708 Search for a saddle point. Step number 25 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08598 0.00893 0.01606 0.01881 0.02063 Eigenvalues --- 0.02452 0.02699 0.02838 0.03528 0.04114 Eigenvalues --- 0.04708 0.04984 0.05682 0.05736 0.08546 Eigenvalues --- 0.08899 0.10046 0.10294 0.10432 0.11487 Eigenvalues --- 0.12018 0.12373 0.13669 0.14607 0.15230 Eigenvalues --- 0.18353 0.18910 0.33063 0.34446 0.34688 Eigenvalues --- 0.37154 0.38952 0.39089 0.39236 0.40366 Eigenvalues --- 0.40376 0.40475 0.40575 0.46452 0.48664 Eigenvalues --- 0.50510 0.55364 Eigenvectors required to have negative eigenvalues: R6 R10 D30 A26 A14 1 -0.29372 0.27902 -0.25584 0.24792 -0.22018 D25 A21 D1 R13 D23 1 0.20954 -0.20188 0.19897 -0.18625 0.17939 RFO step: Lambda0=1.495199145D-09 Lambda=-6.13607608D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088074 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62532 -0.00001 0.00000 -0.00002 -0.00002 2.62529 R3 2.62546 -0.00001 0.00000 0.00011 0.00011 2.62557 R4 2.03002 -0.00001 0.00000 -0.00011 -0.00011 2.02991 R5 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R6 4.52049 0.00002 0.00000 -0.00002 -0.00002 4.52047 R7 5.87006 0.00001 0.00000 -0.00020 -0.00020 5.86985 R8 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03334 R9 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R10 4.52168 -0.00005 0.00000 -0.00119 -0.00119 4.52049 R11 2.03305 0.00000 0.00000 0.00003 0.00003 2.03308 R12 2.62532 -0.00001 0.00000 -0.00014 -0.00014 2.62518 R13 2.62553 -0.00004 0.00000 -0.00015 -0.00015 2.62537 R14 2.03001 0.00000 0.00000 -0.00010 -0.00010 2.02992 R15 2.03338 -0.00001 0.00000 -0.00004 -0.00004 2.03334 R16 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R17 2.03008 0.00002 0.00000 0.00016 0.00016 2.03023 A1 2.06294 -0.00001 0.00000 -0.00014 -0.00014 2.06281 A2 2.06298 -0.00003 0.00000 -0.00024 -0.00024 2.06273 A3 2.10311 0.00003 0.00000 0.00036 0.00036 2.10346 A4 2.07486 0.00000 0.00000 0.00008 0.00008 2.07495 A5 2.07718 -0.00001 0.00000 -0.00032 -0.00032 2.07686 A6 1.57957 -0.00001 0.00000 0.00014 0.00014 1.57970 A7 1.98646 0.00000 0.00000 0.00009 0.00009 1.98655 A8 1.49292 0.00002 0.00000 0.00009 0.00009 1.49302 A9 2.07680 0.00000 0.00000 0.00020 0.00020 2.07700 A10 2.07493 -0.00001 0.00000 -0.00010 -0.00010 2.07483 A11 1.58024 -0.00001 0.00000 -0.00119 -0.00119 1.57905 A12 1.98624 0.00001 0.00000 0.00017 0.00017 1.98642 A13 1.49252 0.00001 0.00000 0.00099 0.00099 1.49351 A14 2.14114 -0.00002 0.00000 -0.00011 -0.00011 2.14103 A15 2.06286 -0.00001 0.00000 0.00000 -0.00001 2.06285 A16 2.06288 -0.00002 0.00000 -0.00001 -0.00001 2.06287 A17 2.10298 0.00004 0.00000 0.00025 0.00025 2.10323 A18 2.07510 -0.00004 0.00000 -0.00013 -0.00013 2.07497 A19 2.07693 0.00002 0.00000 0.00002 0.00002 2.07695 A20 1.98609 0.00003 0.00000 0.00047 0.00047 1.98656 A21 0.99569 0.00002 0.00000 0.00065 0.00065 0.99634 A22 0.70502 0.00003 0.00000 0.00068 0.00068 0.70570 A23 2.07685 0.00000 0.00000 0.00045 0.00045 2.07730 A24 2.07488 -0.00002 0.00000 -0.00056 -0.00057 2.07432 A25 1.98622 0.00001 0.00000 0.00065 0.00065 1.98688 A26 0.99524 0.00003 0.00000 0.00084 0.00084 0.99608 D1 -2.87040 0.00000 0.00000 -0.00011 -0.00011 -2.87052 D2 -0.31463 -0.00002 0.00000 -0.00035 -0.00035 -0.31498 D3 1.17197 0.00000 0.00000 -0.00016 -0.00016 1.17182 D4 0.62493 0.00001 0.00000 0.00000 0.00000 0.62493 D5 -3.10248 0.00000 0.00000 -0.00024 -0.00024 -3.10272 D6 -1.61588 0.00001 0.00000 -0.00004 -0.00004 -1.61592 D7 0.31426 0.00002 0.00000 0.00108 0.00108 0.31534 D8 2.86900 0.00005 0.00000 0.00164 0.00164 2.87063 D9 -1.17227 0.00002 0.00000 0.00061 0.00061 -1.17165 D10 3.10211 0.00001 0.00000 0.00098 0.00098 3.10309 D11 -0.62634 0.00004 0.00000 0.00154 0.00154 -0.62480 D12 1.61558 0.00001 0.00000 0.00051 0.00051 1.61610 D13 2.02941 0.00000 0.00000 -0.00059 -0.00059 2.02882 D14 -2.17566 -0.00002 0.00000 -0.00093 -0.00093 -2.17659 D15 -2.02870 0.00000 0.00000 -0.00129 -0.00129 -2.02999 D16 2.17680 0.00000 0.00000 -0.00155 -0.00155 2.17524 D17 0.16079 -0.00002 0.00000 -0.00241 -0.00241 0.15837 D18 -2.87094 0.00000 0.00000 -0.00004 -0.00004 -2.87098 D19 -0.31598 0.00002 0.00000 0.00076 0.00076 -0.31522 D20 0.62538 0.00000 0.00000 -0.00077 -0.00077 0.62461 D21 -3.10285 0.00002 0.00000 0.00003 0.00003 -3.10282 D22 0.31511 0.00002 0.00000 0.00042 0.00042 0.31553 D23 2.86980 0.00001 0.00000 0.00161 0.00161 2.87142 D24 3.10197 0.00002 0.00000 0.00116 0.00116 3.10313 D25 -0.62652 0.00002 0.00000 0.00235 0.00235 -0.62417 D26 -1.87398 0.00002 0.00000 0.00054 0.00054 -1.87343 D27 -1.94528 0.00003 0.00000 0.00026 0.00026 -1.94502 D28 1.82520 0.00000 0.00000 -0.00009 -0.00009 1.82511 D29 1.75390 0.00001 0.00000 -0.00037 -0.00037 1.75353 D30 1.87434 -0.00001 0.00000 -0.00107 -0.00107 1.87327 D31 -1.82515 -0.00001 0.00000 0.00003 0.00003 -1.82512 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003633 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-3.060019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508225 0.199634 5.152294 2 1 0 2.761710 0.110739 6.194066 3 6 0 1.328111 -0.386213 4.711707 4 1 0 1.181827 -0.528946 3.657145 5 6 0 3.114144 1.208101 4.413192 6 1 0 4.008067 1.669560 4.794936 7 1 0 0.860605 -1.139674 5.321195 8 1 0 3.074527 1.160690 3.340715 9 6 0 0.615207 2.138930 4.180638 10 1 0 0.362136 2.227844 3.138756 11 6 0 0.009168 1.130645 4.919502 12 1 0 0.048628 1.177836 5.991924 13 6 0 1.795288 2.724548 4.621751 14 1 0 2.263291 3.478325 4.013028 15 1 0 -0.884550 0.669088 4.537398 16 1 0 1.940921 2.866233 5.676716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389245 2.121215 0.000000 4 H 2.127352 3.056336 1.074184 0.000000 5 C 1.389394 2.121303 2.412646 2.706065 0.000000 6 H 2.130237 2.437395 3.378652 3.757077 1.075997 7 H 2.130006 2.437136 1.075985 1.801454 3.378603 8 H 2.127474 3.056446 2.706011 2.556816 1.074256 9 C 2.878975 3.574203 2.677053 2.777169 2.676791 10 H 3.574026 4.424365 3.200090 2.922416 3.199627 11 C 2.676986 3.200189 2.020803 2.392261 3.146939 12 H 2.776954 2.922391 2.392129 3.106193 3.448289 13 C 2.676741 3.199710 3.146931 3.448481 2.020517 14 H 3.479616 4.043016 4.036999 4.165865 2.457233 15 H 3.479857 4.043701 2.457623 2.545593 4.036771 16 H 2.776256 2.921317 3.447489 4.022702 2.392142 6 7 8 9 10 6 H 0.000000 7 H 4.251501 0.000000 8 H 1.801445 3.757051 0.000000 9 C 3.479823 3.479992 2.776811 0.000000 10 H 4.043195 4.043723 2.921758 1.075857 0.000000 11 C 4.036971 2.457774 3.448173 1.389187 2.121200 12 H 4.165540 2.545592 4.023092 2.127315 3.056366 13 C 2.457516 4.036715 2.392313 1.389287 2.121300 14 H 2.631967 5.000474 2.545887 2.130317 2.437713 15 H 5.000497 2.632780 4.165095 2.130020 2.437242 16 H 2.546106 4.164225 3.106580 2.127143 3.056361 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 C 2.412344 2.705644 0.000000 14 H 3.378515 3.756728 1.075988 0.000000 15 H 1.075998 1.801470 3.378396 4.251550 0.000000 16 H 2.705052 2.555545 1.074353 1.801786 3.756166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412443 0.000334 -0.277571 2 1 0 1.804755 0.000259 -1.279338 3 6 0 0.976943 1.206571 0.256595 4 1 0 0.822622 1.278814 1.317179 5 6 0 0.977326 -1.206075 0.256905 6 1 0 1.301652 -2.125541 -0.198249 7 1 0 1.300740 2.125960 -0.199061 8 1 0 0.822939 -1.278002 1.317573 9 6 0 -1.412480 -0.000420 0.277686 10 1 0 -1.804544 -0.000677 1.279561 11 6 0 -0.977611 1.205928 -0.256595 12 1 0 -0.823178 1.278110 -1.317167 13 6 0 -0.976757 -1.206416 -0.256953 14 1 0 -1.300332 -2.126286 0.197896 15 1 0 -1.301783 2.125264 0.198934 16 1 0 -0.822053 -1.277435 -1.317734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903853 4.0333307 2.4713764 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 231.7519447685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000010 -0.000338 Ang= -0.04 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) = -231.619322346 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.000051043 -0.000001323 -0.000058985 2 1 -0.000012683 0.000015190 0.000007354 3 6 0.000083299 0.000016010 0.000015353 4 1 0.000003745 0.000002425 -0.000036967 5 6 -0.000094228 -0.000032343 0.000011796 6 1 -0.000014123 0.000010009 0.000010531 7 1 -0.000029769 0.000010398 0.000000204 8 1 -0.000005204 -0.000013914 0.000012174 9 6 -0.000016482 0.000036408 -0.000032541 10 1 0.000004219 -0.000004524 0.000003883 11 6 -0.000031509 -0.000002767 -0.000018691 12 1 -0.000003703 0.000022724 0.000032571 13 6 0.000053516 -0.000090188 0.000124942 14 1 -0.000009028 0.000001851 0.000014692 15 1 0.000012527 -0.000019575 0.000008685 16 1 0.000008378 0.000049618 -0.000095002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124942 RMS 0.000038708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097292 RMS 0.000025343 Search for a saddle point. Step number 26 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08863 0.00916 0.01556 0.01760 0.01995 Eigenvalues --- 0.02405 0.02753 0.02875 0.03536 0.04168 Eigenvalues --- 0.04622 0.05263 0.05553 0.05784 0.08553 Eigenvalues --- 0.08873 0.10048 0.10256 0.10363 0.11380 Eigenvalues --- 0.12166 0.12489 0.13679 0.14604 0.15227 Eigenvalues --- 0.18378 0.18919 0.33090 0.34312 0.34677 Eigenvalues --- 0.37170 0.38951 0.39090 0.39230 0.40368 Eigenvalues --- 0.40378 0.40474 0.40569 0.46456 0.48680 Eigenvalues --- 0.50555 0.55287 Eigenvectors required to have negative eigenvalues: R6 R10 D30 A26 A14 1 -0.30115 0.29481 -0.24364 0.23565 -0.21235 A21 D1 R13 D26 D25 1 -0.20945 0.20258 -0.18329 -0.18220 0.18175 RFO step: Lambda0=2.672536968D-08 Lambda=-2.82017655D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038524 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 -0.00005 0.00000 0.00003 0.00003 2.62532 R3 2.62557 -0.00009 0.00000 -0.00029 -0.00029 2.62528 R4 2.02991 0.00002 0.00000 0.00013 0.00013 2.03004 R5 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R6 4.52047 0.00002 0.00000 0.00020 0.00020 4.52066 R7 5.86985 0.00001 0.00000 0.00067 0.00067 5.87052 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03005 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R10 4.52049 -0.00002 0.00000 0.00054 0.00054 4.52104 R11 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R12 2.62518 0.00000 0.00000 0.00014 0.00014 2.62532 R13 2.62537 0.00001 0.00000 -0.00004 -0.00004 2.62533 R14 2.02992 0.00000 0.00000 0.00009 0.00009 2.03000 R15 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R16 2.03332 -0.00001 0.00000 0.00000 0.00000 2.03332 R17 2.03023 -0.00010 0.00000 -0.00022 -0.00022 2.03001 A1 2.06281 0.00002 0.00000 0.00007 0.00007 2.06288 A2 2.06273 0.00002 0.00000 0.00019 0.00019 2.06292 A3 2.10346 -0.00004 0.00000 -0.00040 -0.00040 2.10306 A4 2.07495 -0.00001 0.00000 -0.00016 -0.00016 2.07478 A5 2.07686 0.00002 0.00000 0.00027 0.00027 2.07713 A6 1.57970 0.00002 0.00000 -0.00008 -0.00008 1.57962 A7 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98653 A8 1.49302 -0.00002 0.00000 -0.00027 -0.00026 1.49275 A9 2.07700 -0.00001 0.00000 0.00014 0.00014 2.07714 A10 2.07483 -0.00001 0.00000 -0.00002 -0.00002 2.07481 A11 1.57905 0.00003 0.00000 0.00037 0.00037 1.57941 A12 1.98642 0.00001 0.00000 0.00014 0.00013 1.98655 A13 1.49351 -0.00004 0.00000 -0.00052 -0.00052 1.49299 A14 2.14103 0.00001 0.00000 -0.00030 -0.00030 2.14073 A15 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A16 2.06287 0.00001 0.00000 0.00001 0.00001 2.06287 A17 2.10323 -0.00002 0.00000 -0.00011 -0.00011 2.10312 A18 2.07497 0.00000 0.00000 -0.00011 -0.00011 2.07486 A19 2.07695 0.00002 0.00000 0.00019 0.00019 2.07714 A20 1.98656 -0.00001 0.00000 -0.00010 -0.00010 1.98646 A21 0.99634 -0.00003 0.00000 -0.00037 -0.00037 0.99597 A22 0.70570 -0.00004 0.00000 -0.00034 -0.00034 0.70536 A23 2.07730 -0.00002 0.00000 -0.00017 -0.00017 2.07713 A24 2.07432 0.00006 0.00000 0.00049 0.00049 2.07481 A25 1.98688 -0.00004 0.00000 -0.00032 -0.00032 1.98656 A26 0.99608 -0.00006 0.00000 -0.00014 -0.00014 0.99594 D1 -2.87052 -0.00001 0.00000 -0.00035 -0.00035 -2.87087 D2 -0.31498 0.00001 0.00000 -0.00021 -0.00021 -0.31519 D3 1.17182 0.00000 0.00000 -0.00057 -0.00057 1.17125 D4 0.62493 0.00000 0.00000 0.00005 0.00005 0.62498 D5 -3.10272 0.00002 0.00000 0.00019 0.00019 -3.10253 D6 -1.61592 0.00001 0.00000 -0.00017 -0.00017 -1.61610 D7 0.31534 0.00001 0.00000 0.00005 0.00005 0.31538 D8 2.87063 0.00000 0.00000 0.00055 0.00055 2.87119 D9 -1.17165 0.00003 0.00000 0.00044 0.00044 -1.17121 D10 3.10309 0.00000 0.00000 -0.00037 -0.00037 3.10272 D11 -0.62480 -0.00001 0.00000 0.00014 0.00014 -0.62466 D12 1.61610 0.00002 0.00000 0.00002 0.00002 1.61612 D13 2.02882 0.00000 0.00000 0.00045 0.00045 2.02928 D14 -2.17659 0.00002 0.00000 0.00074 0.00074 -2.17585 D15 -2.02999 -0.00002 0.00000 0.00038 0.00038 -2.02960 D16 2.17524 -0.00001 0.00000 0.00026 0.00026 2.17550 D17 0.15837 0.00000 0.00000 0.00051 0.00051 0.15889 D18 -2.87098 -0.00002 0.00000 -0.00016 -0.00016 -2.87114 D19 -0.31522 0.00000 0.00000 -0.00022 -0.00022 -0.31543 D20 0.62461 -0.00001 0.00000 0.00023 0.00023 0.62484 D21 -3.10282 0.00002 0.00000 0.00018 0.00018 -3.10264 D22 0.31553 0.00001 0.00000 -0.00005 -0.00005 0.31548 D23 2.87142 -0.00002 0.00000 -0.00014 -0.00014 2.87128 D24 3.10313 -0.00001 0.00000 -0.00045 -0.00045 3.10267 D25 -0.62417 -0.00003 0.00000 -0.00054 -0.00054 -0.62471 D26 -1.87343 0.00002 0.00000 -0.00016 -0.00016 -1.87360 D27 -1.94502 0.00002 0.00000 0.00009 0.00009 -1.94493 D28 1.82511 -0.00001 0.00000 -0.00021 -0.00021 1.82491 D29 1.75353 -0.00001 0.00000 0.00005 0.00005 1.75357 D30 1.87327 0.00002 0.00000 0.00014 0.00014 1.87341 D31 -1.82512 -0.00001 0.00000 0.00009 0.00009 -1.82503 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.276469D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,12) 2.3921 -DE/DX = 0.0 ! ! R7 R(4,12) 3.1062 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(5,16) 2.3921 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,14) 1.076 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0744 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.1901 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1859 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5196 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8856 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.9954 -DE/DX = 0.0 ! ! A6 A(1,3,12) 90.5102 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8212 -DE/DX = 0.0 ! ! A8 A(7,3,12) 85.5436 -DE/DX = 0.0 ! ! A9 A(1,5,6) 119.0035 -DE/DX = 0.0 ! ! A10 A(1,5,8) 118.879 -DE/DX = 0.0 ! ! A11 A(1,5,16) 90.4727 -DE/DX = 0.0 ! ! A12 A(6,5,8) 113.8135 -DE/DX = 0.0 ! ! A13 A(6,5,16) 85.5719 -DE/DX = 0.0 ! ! A14 A(8,5,16) 122.6719 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A16 A(10,9,13) 118.1936 -DE/DX = 0.0 ! ! A17 A(11,9,13) 120.5063 -DE/DX = 0.0 ! ! A18 A(9,11,12) 118.887 -DE/DX = 0.0 ! ! A19 A(9,11,15) 119.0005 -DE/DX = 0.0 ! ! A20 A(12,11,15) 113.8216 -DE/DX = 0.0 ! ! A21 A(3,12,11) 57.0862 -DE/DX = 0.0 ! ! A22 A(4,12,11) 40.4337 -DE/DX = 0.0 ! ! A23 A(9,13,14) 119.0206 -DE/DX = 0.0 ! ! A24 A(9,13,16) 118.8497 -DE/DX = 0.0001 ! ! A25 A(14,13,16) 113.8396 -DE/DX = 0.0 ! ! A26 A(5,16,13) 57.0712 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) -164.4685 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.047 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 67.1401 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 35.8059 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -177.7726 -DE/DX = 0.0 ! ! D6 D(5,1,3,12) -92.5855 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 18.0674 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) 164.4752 -DE/DX = 0.0 ! ! D9 D(2,1,5,16) -67.1308 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) 177.7938 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) -35.7984 -DE/DX = 0.0 ! ! D12 D(3,1,5,16) 92.5956 -DE/DX = 0.0 ! ! D13 D(1,3,12,11) 116.2431 -DE/DX = 0.0 ! ! D14 D(7,3,12,11) -124.7095 -DE/DX = 0.0 ! ! D15 D(1,5,16,13) -116.3098 -DE/DX = 0.0 ! ! D16 D(6,5,16,13) 124.6323 -DE/DX = 0.0 ! ! D17 D(8,5,16,13) 9.0742 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -164.4948 -DE/DX = 0.0 ! ! D19 D(10,9,11,15) -18.0606 -DE/DX = 0.0 ! ! D20 D(13,9,11,12) 35.7876 -DE/DX = 0.0 ! ! D21 D(13,9,11,15) -177.7782 -DE/DX = 0.0 ! ! D22 D(10,9,13,14) 18.0786 -DE/DX = 0.0 ! ! D23 D(10,9,13,16) 164.5202 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 177.796 -DE/DX = 0.0 ! ! D25 D(11,9,13,16) -35.7624 -DE/DX = 0.0 ! ! D26 D(9,11,12,3) -107.3398 -DE/DX = 0.0 ! ! D27 D(9,11,12,4) -111.4414 -DE/DX = 0.0 ! ! D28 D(15,11,12,3) 104.5713 -DE/DX = 0.0 ! ! D29 D(15,11,12,4) 100.4697 -DE/DX = 0.0 ! ! D30 D(9,13,16,5) 107.3305 -DE/DX = 0.0 ! ! D31 D(14,13,16,5) -104.5717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508225 0.199634 5.152294 2 1 0 2.761710 0.110739 6.194066 3 6 0 1.328111 -0.386213 4.711707 4 1 0 1.181827 -0.528946 3.657145 5 6 0 3.114144 1.208101 4.413192 6 1 0 4.008067 1.669560 4.794936 7 1 0 0.860605 -1.139674 5.321195 8 1 0 3.074527 1.160690 3.340715 9 6 0 0.615207 2.138930 4.180638 10 1 0 0.362136 2.227844 3.138756 11 6 0 0.009168 1.130645 4.919502 12 1 0 0.048628 1.177836 5.991924 13 6 0 1.795288 2.724548 4.621751 14 1 0 2.263291 3.478325 4.013028 15 1 0 -0.884550 0.669088 4.537398 16 1 0 1.940921 2.866233 5.676716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389245 2.121215 0.000000 4 H 2.127352 3.056336 1.074184 0.000000 5 C 1.389394 2.121303 2.412646 2.706065 0.000000 6 H 2.130237 2.437395 3.378652 3.757077 1.075997 7 H 2.130006 2.437136 1.075985 1.801454 3.378603 8 H 2.127474 3.056446 2.706011 2.556816 1.074256 9 C 2.878975 3.574203 2.677053 2.777169 2.676791 10 H 3.574026 4.424365 3.200090 2.922416 3.199627 11 C 2.676986 3.200189 2.020803 2.392261 3.146939 12 H 2.776954 2.922391 2.392129 3.106193 3.448289 13 C 2.676741 3.199710 3.146931 3.448481 2.020517 14 H 3.479616 4.043016 4.036999 4.165865 2.457233 15 H 3.479857 4.043701 2.457623 2.545593 4.036771 16 H 2.776256 2.921317 3.447489 4.022702 2.392142 6 7 8 9 10 6 H 0.000000 7 H 4.251501 0.000000 8 H 1.801445 3.757051 0.000000 9 C 3.479823 3.479992 2.776811 0.000000 10 H 4.043195 4.043723 2.921758 1.075857 0.000000 11 C 4.036971 2.457774 3.448173 1.389187 2.121200 12 H 4.165540 2.545592 4.023092 2.127315 3.056366 13 C 2.457516 4.036715 2.392313 1.389287 2.121300 14 H 2.631967 5.000474 2.545887 2.130317 2.437713 15 H 5.000497 2.632780 4.165095 2.130020 2.437242 16 H 2.546106 4.164225 3.106580 2.127143 3.056361 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 C 2.412344 2.705644 0.000000 14 H 3.378515 3.756728 1.075988 0.000000 15 H 1.075998 1.801470 3.378396 4.251550 0.000000 16 H 2.705052 2.555545 1.074353 1.801786 3.756166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412443 0.000334 -0.277571 2 1 0 1.804755 0.000259 -1.279338 3 6 0 0.976943 1.206571 0.256595 4 1 0 0.822622 1.278814 1.317179 5 6 0 0.977326 -1.206075 0.256905 6 1 0 1.301652 -2.125541 -0.198249 7 1 0 1.300740 2.125960 -0.199061 8 1 0 0.822939 -1.278002 1.317573 9 6 0 -1.412480 -0.000420 0.277686 10 1 0 -1.804544 -0.000677 1.279561 11 6 0 -0.977611 1.205928 -0.256595 12 1 0 -0.823178 1.278110 -1.317167 13 6 0 -0.976757 -1.206416 -0.256953 14 1 0 -1.300332 -2.126286 0.197896 15 1 0 -1.301783 2.125264 0.198934 16 1 0 -0.822053 -1.277435 -1.317734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903853 4.0333307 2.4713764 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50792 -0.50749 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20670 0.28003 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34111 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41865 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57360 0.88003 0.88837 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98267 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09162 1.12144 1.14689 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28953 1.29582 1.31543 1.33179 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40629 1.41950 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48859 1.61272 1.62738 1.67682 Alpha virt. eigenvalues -- 1.77727 1.95827 2.00052 2.28235 2.30803 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303705 0.407690 0.438541 -0.049715 0.438372 -0.044480 2 H 0.407690 0.468720 -0.042380 0.002273 -0.042376 -0.002377 3 C 0.438541 -0.042380 5.372976 0.397095 -0.112750 0.003382 4 H -0.049715 0.002273 0.397095 0.474338 0.000555 -0.000042 5 C 0.438372 -0.042376 -0.112750 0.000555 5.373021 0.387633 6 H -0.044480 -0.002377 0.003382 -0.000042 0.387633 0.471779 7 H -0.044514 -0.002380 0.387649 -0.024083 0.003384 -0.000062 8 H -0.049709 0.002273 0.000558 0.001851 0.397067 -0.024085 9 C -0.052650 0.000010 -0.055760 -0.006386 -0.055799 0.001084 10 H 0.000010 0.000004 0.000218 0.000397 0.000215 -0.000016 11 C -0.055759 0.000218 0.093174 -0.020991 -0.018431 0.000187 12 H -0.006389 0.000396 -0.020998 0.000958 0.000460 -0.000011 13 C -0.055806 0.000216 -0.018430 0.000460 0.093439 -0.010536 14 H 0.001082 -0.000016 0.000187 -0.000011 -0.010553 -0.000291 15 H 0.001082 -0.000016 -0.010520 -0.000564 0.000187 0.000000 16 H -0.006394 0.000398 0.000461 -0.000005 -0.021014 -0.000562 7 8 9 10 11 12 1 C -0.044514 -0.049709 -0.052650 0.000010 -0.055759 -0.006389 2 H -0.002380 0.002273 0.000010 0.000004 0.000218 0.000396 3 C 0.387649 0.000558 -0.055760 0.000218 0.093174 -0.020998 4 H -0.024083 0.001851 -0.006386 0.000397 -0.020991 0.000958 5 C 0.003384 0.397067 -0.055799 0.000215 -0.018431 0.000460 6 H -0.000062 -0.024085 0.001084 -0.000016 0.000187 -0.000011 7 H 0.471790 -0.000042 0.001083 -0.000016 -0.010512 -0.000563 8 H -0.000042 0.474401 -0.006388 0.000398 0.000460 -0.000005 9 C 0.001083 -0.006388 5.303801 0.407683 0.438567 -0.049721 10 H -0.000016 0.000398 0.407683 0.468709 -0.042369 0.002273 11 C -0.010512 0.000460 0.438567 -0.042369 5.372949 0.397101 12 H -0.000563 -0.000005 -0.049721 0.002273 0.397101 0.474339 13 C 0.000187 -0.021002 0.438304 -0.042366 -0.112830 0.000554 14 H 0.000000 -0.000562 -0.044461 -0.002373 0.003382 -0.000042 15 H -0.000291 -0.000011 -0.044509 -0.002380 0.387660 -0.024078 16 H -0.000011 0.000960 -0.049780 0.002275 0.000558 0.001856 13 14 15 16 1 C -0.055806 0.001082 0.001082 -0.006394 2 H 0.000216 -0.000016 -0.000016 0.000398 3 C -0.018430 0.000187 -0.010520 0.000461 4 H 0.000460 -0.000011 -0.000564 -0.000005 5 C 0.093439 -0.010553 0.000187 -0.021014 6 H -0.010536 -0.000291 0.000000 -0.000562 7 H 0.000187 0.000000 -0.000291 -0.000011 8 H -0.021002 -0.000562 -0.000011 0.000960 9 C 0.438304 -0.044461 -0.044509 -0.049780 10 H -0.042366 -0.002373 -0.002380 0.002275 11 C -0.112830 0.003382 0.387660 0.000558 12 H 0.000554 -0.000042 -0.024078 0.001856 13 C 5.373067 0.387655 0.003386 0.397089 14 H 0.387655 0.471666 -0.000062 -0.024043 15 H 0.003386 -0.000062 0.471765 -0.000042 16 H 0.397089 -0.024043 -0.000042 0.474421 Mulliken charges: 1 1 C -0.225067 2 H 0.207347 3 C -0.433402 4 H 0.223868 5 C -0.433408 6 H 0.218399 7 H 0.218382 8 H 0.223837 9 C -0.225077 10 H 0.207339 11 C -0.433365 12 H 0.223868 13 C -0.433389 14 H 0.218442 15 H 0.218394 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017720 3 C 0.008848 5 C 0.008827 9 C -0.017739 11 C 0.008897 13 C 0.008887 Electronic spatial extent (au): = 569.9304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3712 YY= -35.6421 ZZ= -36.8775 XY= -0.0023 XZ= -2.0274 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4076 YY= 3.3215 ZZ= 2.0860 XY= -0.0023 XZ= -2.0274 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.0027 ZZZ= 0.0008 XYY= 0.0004 XXY= -0.0009 XXZ= -0.0006 XZZ= 0.0006 YZZ= 0.0033 YYZ= 0.0030 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6668 YYYY= -308.2479 ZZZZ= -86.4935 XXXY= -0.0166 XXXZ= -13.2509 YYYX= -0.0036 YYYZ= -0.0090 ZZZX= -2.6571 ZZZY= -0.0030 XXYY= -111.4813 XXZZ= -73.4704 YYZZ= -68.8288 XXYZ= -0.0024 YYXZ= -4.0285 ZZXY= -0.0019 N-N= 2.317519447685D+02 E-N=-1.001844506971D+03 KE= 2.312262590099D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|SHP13|13-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,2.5082246442,0.1996344385,5.152293525|H,2.761709917, 0.1107385007,6.1940656427|C,1.3281109391,-0.3862126646,4.7117065961|H, 1.1818270697,-0.5289459176,3.6571452572|C,3.1141441803,1.2081013246,4. 4131920625|H,4.0080667408,1.6695597806,4.7949359473|H,0.8606052755,-1. 1396744474,5.3211954326|H,3.0745269758,1.1606897098,3.3407145044|C,0.6 152068752,2.1389303148,4.1806377745|H,0.362136491,2.2278443996,3.13875 55017|C,0.0091684714,1.1306451846,4.9195017215|H,0.0486284356,1.177835 9578,5.9919239457|C,1.7952876195,2.7245478975,4.621751174|H,2.26329145 94,3.4783245577,4.0130284103|H,-0.8845503257,0.6690879632,4.5373975454 |H,1.9409211314,2.8662330403,5.676715649||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6193223|RMSD=9.827e-009|RMSF=3.871e-005|Dipole=0.000151 ,-0.0000275,0.0000139|Quadrupole=-0.4834927,-1.40128,1.8847727,3.37234 55,0.3405479,-0.491989|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:23:38 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5082246442,0.1996344385,5.152293525 H,0,2.761709917,0.1107385007,6.1940656427 C,0,1.3281109391,-0.3862126646,4.7117065961 H,0,1.1818270697,-0.5289459176,3.6571452572 C,0,3.1141441803,1.2081013246,4.4131920625 H,0,4.0080667408,1.6695597806,4.7949359473 H,0,0.8606052755,-1.1396744474,5.3211954326 H,0,3.0745269758,1.1606897098,3.3407145044 C,0,0.6152068752,2.1389303148,4.1806377745 H,0,0.362136491,2.2278443996,3.1387555017 C,0,0.0091684714,1.1306451846,4.9195017215 H,0,0.0486284356,1.1778359578,5.9919239457 C,0,1.7952876195,2.7245478975,4.621751174 H,0,2.2632914594,3.4783245577,4.0130284103 H,0,-0.8845503257,0.6690879632,4.5373975454 H,0,1.9409211314,2.8662330403,5.676715649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(4,12) 3.1062 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(5,16) 2.3921 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0744 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1901 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1859 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5196 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8856 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.9954 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 90.5102 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 113.8212 calculate D2E/DX2 analytically ! ! A8 A(7,3,12) 85.5436 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 119.0035 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 118.879 calculate D2E/DX2 analytically ! ! A11 A(1,5,16) 90.4727 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 113.8135 calculate D2E/DX2 analytically ! ! A13 A(6,5,16) 85.5719 calculate D2E/DX2 analytically ! ! A14 A(8,5,16) 122.6719 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A16 A(10,9,13) 118.1936 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 120.5063 calculate D2E/DX2 analytically ! ! A18 A(9,11,12) 118.887 calculate D2E/DX2 analytically ! ! A19 A(9,11,15) 119.0005 calculate D2E/DX2 analytically ! ! A20 A(12,11,15) 113.8216 calculate D2E/DX2 analytically ! ! A21 A(3,12,11) 57.0862 calculate D2E/DX2 analytically ! ! A22 A(4,12,11) 40.4337 calculate D2E/DX2 analytically ! ! A23 A(9,13,14) 119.0206 calculate D2E/DX2 analytically ! ! A24 A(9,13,16) 118.8497 calculate D2E/DX2 analytically ! ! A25 A(14,13,16) 113.8396 calculate D2E/DX2 analytically ! ! A26 A(5,16,13) 57.0712 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4685 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -18.047 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 67.1401 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 35.8059 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) -177.7726 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,12) -92.5855 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 18.0674 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) 164.4752 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,16) -67.1308 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) 177.7938 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,8) -35.7984 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,16) 92.5956 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,11) 116.2431 calculate D2E/DX2 analytically ! ! D14 D(7,3,12,11) -124.7095 calculate D2E/DX2 analytically ! ! D15 D(1,5,16,13) -116.3098 calculate D2E/DX2 analytically ! ! D16 D(6,5,16,13) 124.6323 calculate D2E/DX2 analytically ! ! D17 D(8,5,16,13) 9.0742 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,12) -164.4948 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,15) -18.0606 calculate D2E/DX2 analytically ! ! D20 D(13,9,11,12) 35.7876 calculate D2E/DX2 analytically ! ! D21 D(13,9,11,15) -177.7782 calculate D2E/DX2 analytically ! ! D22 D(10,9,13,14) 18.0786 calculate D2E/DX2 analytically ! ! D23 D(10,9,13,16) 164.5202 calculate D2E/DX2 analytically ! ! D24 D(11,9,13,14) 177.796 calculate D2E/DX2 analytically ! ! D25 D(11,9,13,16) -35.7624 calculate D2E/DX2 analytically ! ! D26 D(9,11,12,3) -107.3398 calculate D2E/DX2 analytically ! ! D27 D(9,11,12,4) -111.4414 calculate D2E/DX2 analytically ! ! D28 D(15,11,12,3) 104.5713 calculate D2E/DX2 analytically ! ! D29 D(15,11,12,4) 100.4697 calculate D2E/DX2 analytically ! ! D30 D(9,13,16,5) 107.3305 calculate D2E/DX2 analytically ! ! D31 D(14,13,16,5) -104.5717 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 2.508225 0.199634 5.152294 2 1 0 2.761710 0.110739 6.194066 3 6 0 1.328111 -0.386213 4.711707 4 1 0 1.181827 -0.528946 3.657145 5 6 0 3.114144 1.208101 4.413192 6 1 0 4.008067 1.669560 4.794936 7 1 0 0.860605 -1.139674 5.321195 8 1 0 3.074527 1.160690 3.340715 9 6 0 0.615207 2.138930 4.180638 10 1 0 0.362136 2.227844 3.138756 11 6 0 0.009168 1.130645 4.919502 12 1 0 0.048628 1.177836 5.991924 13 6 0 1.795288 2.724548 4.621751 14 1 0 2.263291 3.478325 4.013028 15 1 0 -0.884550 0.669088 4.537398 16 1 0 1.940921 2.866233 5.676716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389245 2.121215 0.000000 4 H 2.127352 3.056336 1.074184 0.000000 5 C 1.389394 2.121303 2.412646 2.706065 0.000000 6 H 2.130237 2.437395 3.378652 3.757077 1.075997 7 H 2.130006 2.437136 1.075985 1.801454 3.378603 8 H 2.127474 3.056446 2.706011 2.556816 1.074256 9 C 2.878975 3.574203 2.677053 2.777169 2.676791 10 H 3.574026 4.424365 3.200090 2.922416 3.199627 11 C 2.676986 3.200189 2.020803 2.392261 3.146939 12 H 2.776954 2.922391 2.392129 3.106193 3.448289 13 C 2.676741 3.199710 3.146931 3.448481 2.020517 14 H 3.479616 4.043016 4.036999 4.165865 2.457233 15 H 3.479857 4.043701 2.457623 2.545593 4.036771 16 H 2.776256 2.921317 3.447489 4.022702 2.392142 6 7 8 9 10 6 H 0.000000 7 H 4.251501 0.000000 8 H 1.801445 3.757051 0.000000 9 C 3.479823 3.479992 2.776811 0.000000 10 H 4.043195 4.043723 2.921758 1.075857 0.000000 11 C 4.036971 2.457774 3.448173 1.389187 2.121200 12 H 4.165540 2.545592 4.023092 2.127315 3.056366 13 C 2.457516 4.036715 2.392313 1.389287 2.121300 14 H 2.631967 5.000474 2.545887 2.130317 2.437713 15 H 5.000497 2.632780 4.165095 2.130020 2.437242 16 H 2.546106 4.164225 3.106580 2.127143 3.056361 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 C 2.412344 2.705644 0.000000 14 H 3.378515 3.756728 1.075988 0.000000 15 H 1.075998 1.801470 3.378396 4.251550 0.000000 16 H 2.705052 2.555545 1.074353 1.801786 3.756166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412443 0.000334 -0.277571 2 1 0 1.804755 0.000259 -1.279338 3 6 0 0.976943 1.206571 0.256595 4 1 0 0.822622 1.278814 1.317179 5 6 0 0.977326 -1.206075 0.256905 6 1 0 1.301652 -2.125541 -0.198249 7 1 0 1.300740 2.125960 -0.199061 8 1 0 0.822939 -1.278002 1.317573 9 6 0 -1.412480 -0.000420 0.277686 10 1 0 -1.804544 -0.000677 1.279561 11 6 0 -0.977611 1.205928 -0.256595 12 1 0 -0.823178 1.278110 -1.317167 13 6 0 -0.976757 -1.206416 -0.256953 14 1 0 -1.300332 -2.126286 0.197896 15 1 0 -1.301783 2.125264 0.198934 16 1 0 -0.822053 -1.277435 -1.317734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903853 4.0333307 2.4713764 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 231.7519447685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\TS_guess_321G.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) = -231.619322346 A.U. after 1 cycles NFock= 1 Conv=0.31D-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= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-10 6.74D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.76D-11 2.70D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-12 4.67D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-14 7.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.86D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 299 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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50792 -0.50749 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20670 0.28003 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34111 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41865 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57360 0.88003 0.88837 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98267 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09162 1.12144 1.14689 1.20022 Alpha virt. eigenvalues -- 1.26117 1.28953 1.29582 1.31543 1.33179 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40629 1.41950 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48859 1.61272 1.62738 1.67682 Alpha virt. eigenvalues -- 1.77727 1.95827 2.00052 2.28235 2.30803 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303705 0.407690 0.438541 -0.049715 0.438372 -0.044480 2 H 0.407690 0.468720 -0.042380 0.002273 -0.042376 -0.002377 3 C 0.438541 -0.042380 5.372976 0.397095 -0.112750 0.003382 4 H -0.049715 0.002273 0.397095 0.474338 0.000555 -0.000042 5 C 0.438372 -0.042376 -0.112750 0.000555 5.373021 0.387633 6 H -0.044480 -0.002377 0.003382 -0.000042 0.387633 0.471779 7 H -0.044514 -0.002380 0.387649 -0.024083 0.003384 -0.000062 8 H -0.049709 0.002273 0.000558 0.001851 0.397067 -0.024085 9 C -0.052650 0.000010 -0.055760 -0.006386 -0.055799 0.001084 10 H 0.000010 0.000004 0.000218 0.000397 0.000215 -0.000016 11 C -0.055759 0.000218 0.093174 -0.020991 -0.018431 0.000187 12 H -0.006389 0.000396 -0.020998 0.000958 0.000460 -0.000011 13 C -0.055806 0.000216 -0.018430 0.000460 0.093439 -0.010536 14 H 0.001082 -0.000016 0.000187 -0.000011 -0.010553 -0.000291 15 H 0.001082 -0.000016 -0.010520 -0.000564 0.000187 0.000000 16 H -0.006394 0.000398 0.000461 -0.000005 -0.021014 -0.000562 7 8 9 10 11 12 1 C -0.044514 -0.049709 -0.052650 0.000010 -0.055759 -0.006389 2 H -0.002380 0.002273 0.000010 0.000004 0.000218 0.000396 3 C 0.387649 0.000558 -0.055760 0.000218 0.093174 -0.020998 4 H -0.024083 0.001851 -0.006386 0.000397 -0.020991 0.000958 5 C 0.003384 0.397067 -0.055799 0.000215 -0.018431 0.000460 6 H -0.000062 -0.024085 0.001084 -0.000016 0.000187 -0.000011 7 H 0.471790 -0.000042 0.001083 -0.000016 -0.010512 -0.000563 8 H -0.000042 0.474401 -0.006388 0.000398 0.000460 -0.000005 9 C 0.001083 -0.006388 5.303801 0.407683 0.438568 -0.049721 10 H -0.000016 0.000398 0.407683 0.468709 -0.042369 0.002273 11 C -0.010512 0.000460 0.438568 -0.042369 5.372949 0.397101 12 H -0.000563 -0.000005 -0.049721 0.002273 0.397101 0.474339 13 C 0.000187 -0.021002 0.438304 -0.042366 -0.112830 0.000554 14 H 0.000000 -0.000562 -0.044461 -0.002373 0.003382 -0.000042 15 H -0.000291 -0.000011 -0.044509 -0.002380 0.387660 -0.024078 16 H -0.000011 0.000960 -0.049780 0.002275 0.000558 0.001856 13 14 15 16 1 C -0.055806 0.001082 0.001082 -0.006394 2 H 0.000216 -0.000016 -0.000016 0.000398 3 C -0.018430 0.000187 -0.010520 0.000461 4 H 0.000460 -0.000011 -0.000564 -0.000005 5 C 0.093439 -0.010553 0.000187 -0.021014 6 H -0.010536 -0.000291 0.000000 -0.000562 7 H 0.000187 0.000000 -0.000291 -0.000011 8 H -0.021002 -0.000562 -0.000011 0.000960 9 C 0.438304 -0.044461 -0.044509 -0.049780 10 H -0.042366 -0.002373 -0.002380 0.002275 11 C -0.112830 0.003382 0.387660 0.000558 12 H 0.000554 -0.000042 -0.024078 0.001856 13 C 5.373067 0.387655 0.003386 0.397089 14 H 0.387655 0.471666 -0.000062 -0.024043 15 H 0.003386 -0.000062 0.471765 -0.000042 16 H 0.397089 -0.024043 -0.000042 0.474421 Mulliken charges: 1 1 C -0.225067 2 H 0.207347 3 C -0.433402 4 H 0.223868 5 C -0.433408 6 H 0.218399 7 H 0.218382 8 H 0.223837 9 C -0.225077 10 H 0.207339 11 C -0.433365 12 H 0.223868 13 C -0.433389 14 H 0.218443 15 H 0.218394 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017720 3 C 0.008848 5 C 0.008827 9 C -0.017739 11 C 0.008897 13 C 0.008887 APT charges: 1 1 C -0.212300 2 H 0.027406 3 C 0.084114 4 H -0.009693 5 C 0.084156 6 H 0.017982 7 H 0.018013 8 H -0.009749 9 C -0.212425 10 H 0.027433 11 C 0.084186 12 H -0.009692 13 C 0.084221 14 H 0.018063 15 H 0.018029 16 H -0.009746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184894 3 C 0.092434 5 C 0.092390 9 C -0.184992 11 C 0.092523 13 C 0.092538 Electronic spatial extent (au): = 569.9304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3712 YY= -35.6421 ZZ= -36.8775 XY= -0.0023 XZ= -2.0274 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4076 YY= 3.3215 ZZ= 2.0860 XY= -0.0023 XZ= -2.0274 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.0027 ZZZ= 0.0008 XYY= 0.0004 XXY= -0.0009 XXZ= -0.0006 XZZ= 0.0006 YZZ= 0.0033 YYZ= 0.0030 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6668 YYYY= -308.2478 ZZZZ= -86.4935 XXXY= -0.0166 XXXZ= -13.2509 YYYX= -0.0036 YYYZ= -0.0090 ZZZX= -2.6571 ZZZY= -0.0030 XXYY= -111.4813 XXZZ= -73.4704 YYZZ= -68.8288 XXYZ= -0.0024 YYXZ= -4.0285 ZZXY= -0.0019 N-N= 2.317519447685D+02 E-N=-1.001844507643D+03 KE= 2.312262592309D+02 Exact polarizability: 64.164 -0.003 70.948 -5.802 -0.002 49.760 Approx polarizability: 63.864 -0.002 69.201 -7.400 -0.003 45.871 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 --- -818.0928 -0.0002 0.0002 0.0003 1.6491 4.0426 Low frequencies --- 5.3847 209.6123 395.8554 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0366156 2.5561629 0.4527112 Diagonal vibrational hyperpolarizability: 0.0173784 -0.0470659 -0.0035432 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 -- -818.0928 209.6123 395.8554 Red. masses -- 9.8822 2.2192 6.7640 Frc consts -- 3.8968 0.0574 0.6245 IR Inten -- 5.8469 1.5737 0.0000 Raman Activ -- 0.0002 0.0000 16.9353 Depolar (P) -- 0.2950 0.4253 0.3828 Depolar (U) -- 0.4557 0.5968 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 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 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1444 422.0061 497.0580 Red. masses -- 4.3766 1.9980 1.8040 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0004 6.3494 0.0000 Raman Activ -- 17.2291 0.0009 3.8857 Depolar (P) -- 0.7500 0.7400 0.5429 Depolar (U) -- 0.8571 0.8506 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 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 0.03 -0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.35 0.08 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.03 0.28 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 -0.35 0.08 7 8 9 A A A Frequencies -- 528.1117 574.8231 876.1327 Red. masses -- 1.5775 2.6372 1.5950 Frc consts -- 0.2592 0.5134 0.7214 IR Inten -- 1.2927 0.0000 165.9763 Raman Activ -- 0.0000 36.1776 0.3153 Depolar (P) -- 0.5889 0.7495 0.7225 Depolar (U) -- 0.7413 0.8568 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.17 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.40 0.00 -0.20 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.17 0.04 0.04 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.41 -0.02 -0.14 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.42 0.02 -0.14 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.12 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.24 0.00 -0.14 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.11 -0.02 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.29 0.03 -0.08 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.30 -0.03 -0.08 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.11 0.02 0.02 10 11 12 A A A Frequencies -- 876.5821 905.1058 909.6777 Red. masses -- 1.3970 1.1815 1.1446 Frc consts -- 0.6324 0.5703 0.5581 IR Inten -- 5.5415 30.2316 0.0067 Raman Activ -- 9.4437 0.0001 0.7405 Depolar (P) -- 0.7226 0.7303 0.7500 Depolar (U) -- 0.8390 0.8441 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.35 0.00 0.13 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 4 1 -0.11 -0.05 -0.03 0.18 -0.03 0.05 0.29 0.20 0.07 5 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 6 1 0.24 -0.02 0.14 -0.42 -0.02 -0.16 0.21 -0.11 0.26 7 1 0.24 0.02 0.13 0.42 -0.02 0.16 -0.21 -0.11 -0.26 8 1 -0.11 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 9 6 0.13 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.46 0.00 -0.19 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 12 1 0.16 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 13 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 -0.36 -0.01 -0.17 0.42 -0.02 0.17 0.20 0.11 0.25 15 1 -0.36 0.01 -0.17 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 16 1 0.16 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1830 1087.1349 1097.1275 Red. masses -- 1.2972 1.9469 1.2734 Frc consts -- 0.7939 1.3557 0.9031 IR Inten -- 3.4823 0.0004 38.4017 Raman Activ -- 0.0001 36.3342 0.0008 Depolar (P) -- 0.4836 0.1281 0.1397 Depolar (U) -- 0.6519 0.2271 0.2451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 5 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 6 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 7 1 0.01 0.15 0.22 0.14 0.22 0.28 -0.12 -0.14 -0.20 8 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.21 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 0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4208 1135.3118 1137.2432 Red. masses -- 1.0525 1.7029 1.0262 Frc consts -- 0.7605 1.2932 0.7820 IR Inten -- 0.0002 4.3028 2.7778 Raman Activ -- 3.5588 0.0001 0.0001 Depolar (P) -- 0.7500 0.6806 0.7402 Depolar (U) -- 0.8571 0.8099 0.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.26 0.16 -0.10 0.32 0.27 -0.09 -0.23 -0.12 0.06 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.22 0.25 0.02 -0.04 -0.02 -0.04 0.36 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.02 -0.01 -0.01 14 1 0.26 -0.16 -0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.06 15 1 -0.25 -0.16 0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 16 1 -0.22 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8336 1221.9181 1247.2615 Red. masses -- 1.2576 1.1708 1.2330 Frc consts -- 1.0053 1.0299 1.1302 IR Inten -- 0.0000 0.0000 0.0004 Raman Activ -- 20.9735 12.5704 7.7095 Depolar (P) -- 0.6637 0.0863 0.7500 Depolar (U) -- 0.7979 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 5 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.06 -0.01 -0.02 6 1 0.40 0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 7 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.16 0.01 0.01 -0.44 0.03 -0.12 0.33 0.05 0.05 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 -0.16 0.00 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 13 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 15 1 -0.40 -0.20 0.00 -0.03 -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 -- 1267.0688 1367.8202 1391.5255 Red. masses -- 1.3422 1.4597 1.8720 Frc consts -- 1.2696 1.6090 2.1357 IR Inten -- 6.2052 2.9418 0.0000 Raman Activ -- 0.0005 0.0000 23.8656 Depolar (P) -- 0.6396 0.6370 0.2107 Depolar (U) -- 0.7802 0.7783 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.23 -0.03 -0.14 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.38 0.03 25 26 27 A A A Frequencies -- 1411.8820 1414.3769 1575.2270 Red. masses -- 1.3656 1.9618 1.4006 Frc consts -- 1.6039 2.3123 2.0476 IR Inten -- 0.0002 1.1714 4.9151 Raman Activ -- 26.1160 0.0046 0.0000 Depolar (P) -- 0.7500 0.6558 0.3353 Depolar (U) -- 0.8571 0.7921 0.5022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 6 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 0.20 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9495 1677.6823 1679.4246 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8904 2.3748 2.0325 IR Inten -- 0.0000 0.1972 11.5269 Raman Activ -- 18.3272 0.0015 0.0010 Depolar (P) -- 0.7500 0.7473 0.7500 Depolar (U) -- 0.8571 0.8554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 5 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 6 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 -0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.32 16 1 -0.08 -0.26 0.01 -0.11 -0.34 0.03 -0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.6688 1731.9688 3299.1017 Red. masses -- 1.2185 2.5165 1.0602 Frc consts -- 2.0279 4.4476 6.7985 IR Inten -- 0.0006 0.0000 16.8799 Raman Activ -- 18.7457 3.3457 5.6929 Depolar (P) -- 0.7470 0.7500 0.7374 Depolar (U) -- 0.8552 0.8571 0.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.24 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.02 0.00 4 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.02 0.01 0.13 5 6 0.01 0.05 -0.03 0.02 0.11 -0.03 -0.01 0.04 -0.01 6 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.14 -0.40 -0.21 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.06 0.19 -0.10 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.06 -0.01 0.34 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.02 0.00 12 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.02 -0.01 0.13 13 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 -0.01 -0.04 -0.01 14 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.14 0.42 -0.22 15 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.07 -0.19 -0.10 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.06 0.02 0.36 34 35 36 A A A Frequencies -- 3299.7295 3303.9578 3306.0336 Red. masses -- 1.0591 1.0633 1.0572 Frc consts -- 6.7944 6.8387 6.8079 IR Inten -- 2.1582 0.3341 41.7555 Raman Activ -- 43.0177 147.9522 1.0740 Depolar (P) -- 0.7497 0.2676 0.4489 Depolar (U) -- 0.8570 0.4223 0.6196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.04 0.00 0.09 -0.14 0.00 0.36 -0.01 0.00 0.03 3 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 4 1 -0.06 0.02 0.38 -0.04 0.01 0.20 -0.06 0.02 0.35 5 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 -0.06 0.18 0.10 0.12 -0.33 -0.17 -0.10 0.29 0.15 7 1 0.14 0.41 -0.21 0.09 0.27 -0.14 0.12 0.34 -0.18 8 1 0.03 0.01 -0.21 -0.05 -0.01 0.27 0.05 0.01 -0.32 9 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.04 0.00 0.09 0.14 0.00 -0.35 0.02 0.00 -0.05 11 6 -0.01 0.04 -0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 12 1 -0.07 -0.02 0.39 0.04 0.01 -0.20 0.06 0.02 -0.34 13 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 14 1 -0.07 -0.20 0.10 -0.11 -0.31 0.16 0.10 0.27 -0.14 15 1 0.14 -0.41 -0.22 -0.09 0.26 0.14 -0.12 0.33 0.17 16 1 0.04 -0.01 -0.22 0.05 -0.01 -0.25 -0.05 0.01 0.31 37 38 39 A A A Frequencies -- 3316.8565 3319.4407 3372.4795 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5323 0.0528 6.2378 Raman Activ -- 0.4334 319.5624 0.4563 Depolar (P) -- 0.1685 0.1414 0.5604 Depolar (U) -- 0.2884 0.2478 0.7183 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 -0.01 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 0.03 -0.01 -0.20 0.05 -0.02 -0.27 -0.05 0.02 0.34 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 7 1 -0.02 -0.07 0.04 -0.04 -0.13 0.07 -0.09 -0.27 0.13 8 1 0.03 0.01 -0.20 0.04 0.02 -0.27 0.06 0.03 -0.37 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.20 0.00 -0.50 0.00 0.00 0.01 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 0.01 -0.23 -0.04 -0.01 0.26 0.06 0.03 -0.35 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.05 14 1 -0.02 -0.07 0.04 0.04 0.11 -0.06 -0.11 -0.32 0.15 15 1 -0.03 0.08 0.04 0.04 -0.12 -0.06 0.09 -0.28 -0.13 16 1 0.04 -0.01 -0.22 -0.04 0.01 0.25 -0.06 0.03 0.39 40 41 42 A A A Frequencies -- 3378.1191 3378.4859 3383.0271 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4892 7.4997 IR Inten -- 0.0766 0.1804 43.0289 Raman Activ -- 122.5188 94.6405 0.5273 Depolar (P) -- 0.6473 0.7422 0.7449 Depolar (U) -- 0.7859 0.8520 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.06 0.00 0.15 -0.02 0.00 0.05 -0.07 0.00 0.16 3 6 0.02 0.03 -0.05 -0.01 -0.01 0.03 0.01 0.02 -0.04 4 1 -0.07 0.03 0.43 0.04 -0.02 -0.26 -0.06 0.03 0.40 5 6 0.01 -0.01 -0.03 0.02 -0.03 -0.05 0.01 -0.02 -0.04 6 1 -0.06 0.18 0.09 -0.12 0.36 0.17 -0.09 0.26 0.12 7 1 -0.12 -0.35 0.17 0.06 0.19 -0.09 -0.10 -0.29 0.14 8 1 -0.04 -0.02 0.21 -0.07 -0.03 0.47 -0.05 -0.03 0.35 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.06 0.00 -0.16 0.01 0.00 -0.03 -0.06 0.00 0.16 11 6 -0.01 0.02 0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 12 1 0.05 0.02 -0.28 0.06 0.03 -0.42 -0.06 -0.03 0.38 13 6 -0.01 -0.03 0.05 0.01 0.02 -0.03 0.01 0.02 -0.04 14 1 0.11 0.34 -0.16 -0.07 -0.22 0.10 -0.08 -0.24 0.12 15 1 0.08 -0.23 -0.11 0.11 -0.32 -0.15 -0.09 0.28 0.14 16 1 0.07 -0.03 -0.42 -0.04 0.02 0.30 -0.05 0.03 0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15680 447.45679 730.25752 X 0.99990 -0.00021 -0.01383 Y 0.00021 1.00000 -0.00001 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19357 0.11861 Rotational constants (GHZ): 4.59039 4.03333 2.47138 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.4 (Joules/Mol) 95.77040 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.58 569.55 603.05 607.17 715.15 (Kelvin) 759.83 827.04 1260.56 1261.20 1302.24 1308.82 1466.38 1564.14 1578.52 1593.33 1633.46 1636.24 1675.93 1758.07 1794.53 1823.03 1967.99 2002.09 2031.38 2034.97 2266.40 2310.60 2413.81 2416.31 2418.10 2491.91 4746.67 4747.57 4753.65 4756.64 4772.21 4775.93 4852.24 4860.35 4860.88 4867.42 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816071D-57 -57.088272 -131.450604 Total V=0 0.129370D+14 13.111835 30.191116 Vib (Bot) 0.217614D-69 -69.662312 -160.403402 Vib (Bot) 1 0.947689D+00 -0.023334 -0.053729 Vib (Bot) 2 0.451618D+00 -0.345229 -0.794919 Vib (Bot) 3 0.419197D+00 -0.377582 -0.869414 Vib (Bot) 4 0.415444D+00 -0.381488 -0.878408 Vib (Bot) 5 0.331514D+00 -0.479498 -1.104085 Vib (Bot) 6 0.303364D+00 -0.518036 -1.192822 Vib (Bot) 7 0.266467D+00 -0.574356 -1.322505 Vib (V=0) 0.344981D+01 0.537795 1.238318 Vib (V=0) 1 0.157150D+01 0.196315 0.452031 Vib (V=0) 2 0.117376D+01 0.069581 0.160216 Vib (V=0) 3 0.115248D+01 0.061632 0.141914 Vib (V=0) 4 0.115007D+01 0.060725 0.139825 Vib (V=0) 5 0.109992D+01 0.041360 0.095236 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128305D+06 5.108243 11.762164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051013 -0.000001342 -0.000058977 2 1 -0.000012683 0.000015190 0.000007351 3 6 0.000083341 0.000015997 0.000015359 4 1 0.000003740 0.000002429 -0.000036970 5 6 -0.000094244 -0.000032306 0.000011792 6 1 -0.000014120 0.000010008 0.000010531 7 1 -0.000029771 0.000010401 0.000000205 8 1 -0.000005202 -0.000013917 0.000012169 9 6 -0.000016506 0.000036382 -0.000032539 10 1 0.000004221 -0.000004525 0.000003883 11 6 -0.000031517 -0.000002726 -0.000018699 12 1 -0.000003699 0.000022721 0.000032573 13 6 0.000053553 -0.000090210 0.000124945 14 1 -0.000009027 0.000001854 0.000014690 15 1 0.000012529 -0.000019579 0.000008683 16 1 0.000008374 0.000049623 -0.000094998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124945 RMS 0.000038711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097287 RMS 0.000025345 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 --- -0.12620 0.01136 0.01479 0.01703 0.01844 Eigenvalues --- 0.02206 0.02634 0.02896 0.03344 0.03650 Eigenvalues --- 0.04727 0.05148 0.05696 0.06230 0.07270 Eigenvalues --- 0.09380 0.09723 0.10440 0.11382 0.11689 Eigenvalues --- 0.12217 0.13072 0.14465 0.15665 0.16194 Eigenvalues --- 0.18550 0.21312 0.34335 0.34990 0.38796 Eigenvalues --- 0.38931 0.39075 0.39235 0.39359 0.39456 Eigenvalues --- 0.39691 0.39770 0.41427 0.46800 0.50671 Eigenvalues --- 0.51694 0.55208 Eigenvectors required to have negative eigenvalues: R6 R10 A26 D30 A21 1 -0.31716 0.28911 0.26061 -0.23387 -0.20944 D26 R13 R3 R12 R2 1 -0.19961 -0.18729 -0.18696 0.18587 0.18556 Angle between quadratic step and forces= 65.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042318 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62529 -0.00005 0.00000 0.00004 0.00004 2.62534 R3 2.62557 -0.00009 0.00000 -0.00024 -0.00024 2.62534 R4 2.02991 0.00002 0.00000 0.00011 0.00011 2.03002 R5 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R6 4.52047 0.00002 0.00000 0.00023 0.00023 4.52070 R7 5.86985 0.00001 0.00000 0.00076 0.00076 5.87061 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 4.52049 -0.00002 0.00000 0.00021 0.00021 4.52070 R11 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R12 2.62518 0.00000 0.00000 0.00015 0.00015 2.62534 R13 2.62537 0.00001 0.00000 -0.00004 -0.00004 2.62534 R14 2.02992 0.00000 0.00000 0.00010 0.00010 2.03002 R15 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R17 2.03023 -0.00010 0.00000 -0.00021 -0.00021 2.03002 A1 2.06281 0.00002 0.00000 0.00002 0.00002 2.06283 A2 2.06273 0.00002 0.00000 0.00010 0.00010 2.06283 A3 2.10346 -0.00004 0.00000 -0.00032 -0.00032 2.10314 A4 2.07495 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A5 2.07686 0.00002 0.00000 0.00021 0.00021 2.07708 A6 1.57970 0.00002 0.00000 -0.00017 -0.00017 1.57954 A7 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A8 1.49302 -0.00002 0.00000 -0.00004 -0.00004 1.49297 A9 2.07700 -0.00001 0.00000 0.00007 0.00007 2.07707 A10 2.07483 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A11 1.57905 0.00003 0.00000 0.00049 0.00049 1.57954 A12 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A13 1.49351 -0.00004 0.00000 -0.00054 -0.00054 1.49297 A14 2.14103 0.00001 0.00000 -0.00011 -0.00011 2.14092 A15 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A16 2.06287 0.00001 0.00000 -0.00004 -0.00004 2.06283 A17 2.10323 -0.00002 0.00000 -0.00009 -0.00009 2.10314 A18 2.07497 0.00000 0.00000 -0.00022 -0.00022 2.07474 A19 2.07695 0.00002 0.00000 0.00013 0.00013 2.07708 A20 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A21 0.99634 -0.00003 0.00000 -0.00044 -0.00044 0.99590 A22 0.70570 -0.00004 0.00000 -0.00040 -0.00040 0.70530 A23 2.07730 -0.00002 0.00000 -0.00023 -0.00023 2.07707 A24 2.07432 0.00006 0.00000 0.00043 0.00043 2.07474 A25 1.98688 -0.00004 0.00000 -0.00036 -0.00036 1.98651 A26 0.99608 -0.00006 0.00000 -0.00018 -0.00018 0.99590 D1 -2.87052 -0.00001 0.00000 -0.00052 -0.00052 -2.87104 D2 -0.31498 0.00001 0.00000 -0.00059 -0.00059 -0.31556 D3 1.17182 0.00000 0.00000 -0.00074 -0.00074 1.17108 D4 0.62493 0.00000 0.00000 0.00010 0.00010 0.62503 D5 -3.10272 0.00002 0.00000 0.00003 0.00003 -3.10268 D6 -1.61592 0.00001 0.00000 -0.00012 -0.00012 -1.61604 D7 0.31534 0.00001 0.00000 0.00023 0.00023 0.31556 D8 2.87063 0.00000 0.00000 0.00040 0.00040 2.87103 D9 -1.17165 0.00003 0.00000 0.00057 0.00057 -1.17108 D10 3.10309 0.00000 0.00000 -0.00040 -0.00040 3.10268 D11 -0.62480 -0.00001 0.00000 -0.00023 -0.00023 -0.62503 D12 1.61610 0.00002 0.00000 -0.00006 -0.00006 1.61604 D13 2.02882 0.00000 0.00000 0.00058 0.00058 2.02941 D14 -2.17659 0.00002 0.00000 0.00081 0.00081 -2.17578 D15 -2.02999 -0.00002 0.00000 0.00058 0.00058 -2.02941 D16 2.17524 -0.00001 0.00000 0.00053 0.00053 2.17578 D17 0.15837 0.00000 0.00000 0.00081 0.00081 0.15918 D18 -2.87098 -0.00002 0.00000 -0.00006 -0.00006 -2.87103 D19 -0.31522 0.00000 0.00000 -0.00035 -0.00035 -0.31556 D20 0.62461 -0.00001 0.00000 0.00042 0.00042 0.62503 D21 -3.10282 0.00002 0.00000 0.00013 0.00013 -3.10268 D22 0.31553 0.00001 0.00000 0.00003 0.00003 0.31556 D23 2.87142 -0.00002 0.00000 -0.00038 -0.00038 2.87103 D24 3.10313 -0.00001 0.00000 -0.00044 -0.00044 3.10268 D25 -0.62417 -0.00003 0.00000 -0.00086 -0.00086 -0.62503 D26 -1.87343 0.00002 0.00000 -0.00019 -0.00019 -1.87362 D27 -1.94502 0.00002 0.00000 0.00016 0.00016 -1.94486 D28 1.82511 -0.00001 0.00000 0.00002 0.00002 1.82514 D29 1.75353 -0.00001 0.00000 0.00037 0.00037 1.75390 D30 1.87327 0.00002 0.00000 0.00035 0.00035 1.87362 D31 -1.82512 -0.00001 0.00000 -0.00002 -0.00002 -1.82514 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.312880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3894 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,12) 2.3921 -DE/DX = 0.0 ! ! R7 R(4,12) 3.1062 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(5,16) 2.3921 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R15 R(11,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,14) 1.076 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0744 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.1901 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1859 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5196 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8856 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.9954 -DE/DX = 0.0 ! ! A6 A(1,3,12) 90.5102 -DE/DX = 0.0 ! ! A7 A(4,3,7) 113.8212 -DE/DX = 0.0 ! ! A8 A(7,3,12) 85.5436 -DE/DX = 0.0 ! ! A9 A(1,5,6) 119.0035 -DE/DX = 0.0 ! ! A10 A(1,5,8) 118.879 -DE/DX = 0.0 ! ! A11 A(1,5,16) 90.4727 -DE/DX = 0.0 ! ! A12 A(6,5,8) 113.8135 -DE/DX = 0.0 ! ! A13 A(6,5,16) 85.5719 -DE/DX = 0.0 ! ! A14 A(8,5,16) 122.6719 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A16 A(10,9,13) 118.1936 -DE/DX = 0.0 ! ! A17 A(11,9,13) 120.5063 -DE/DX = 0.0 ! ! A18 A(9,11,12) 118.887 -DE/DX = 0.0 ! ! A19 A(9,11,15) 119.0005 -DE/DX = 0.0 ! ! A20 A(12,11,15) 113.8216 -DE/DX = 0.0 ! ! A21 A(3,12,11) 57.0862 -DE/DX = 0.0 ! ! A22 A(4,12,11) 40.4337 -DE/DX = 0.0 ! ! A23 A(9,13,14) 119.0206 -DE/DX = 0.0 ! ! A24 A(9,13,16) 118.8497 -DE/DX = 0.0001 ! ! A25 A(14,13,16) 113.8396 -DE/DX = 0.0 ! ! A26 A(5,16,13) 57.0712 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) -164.4685 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.047 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 67.1401 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 35.8059 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -177.7726 -DE/DX = 0.0 ! ! D6 D(5,1,3,12) -92.5855 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 18.0674 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) 164.4752 -DE/DX = 0.0 ! ! D9 D(2,1,5,16) -67.1308 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) 177.7938 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) -35.7984 -DE/DX = 0.0 ! ! D12 D(3,1,5,16) 92.5956 -DE/DX = 0.0 ! ! D13 D(1,3,12,11) 116.2431 -DE/DX = 0.0 ! ! D14 D(7,3,12,11) -124.7095 -DE/DX = 0.0 ! ! D15 D(1,5,16,13) -116.3098 -DE/DX = 0.0 ! ! D16 D(6,5,16,13) 124.6323 -DE/DX = 0.0 ! ! D17 D(8,5,16,13) 9.0742 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -164.4948 -DE/DX = 0.0 ! ! D19 D(10,9,11,15) -18.0606 -DE/DX = 0.0 ! ! D20 D(13,9,11,12) 35.7876 -DE/DX = 0.0 ! ! D21 D(13,9,11,15) -177.7782 -DE/DX = 0.0 ! ! D22 D(10,9,13,14) 18.0786 -DE/DX = 0.0 ! ! D23 D(10,9,13,16) 164.5202 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 177.796 -DE/DX = 0.0 ! ! D25 D(11,9,13,16) -35.7624 -DE/DX = 0.0 ! ! D26 D(9,11,12,3) -107.3398 -DE/DX = 0.0 ! ! D27 D(9,11,12,4) -111.4414 -DE/DX = 0.0 ! ! D28 D(15,11,12,3) 104.5713 -DE/DX = 0.0 ! ! D29 D(15,11,12,4) 100.4697 -DE/DX = 0.0 ! ! D30 D(9,13,16,5) 107.3305 -DE/DX = 0.0 ! ! D31 D(14,13,16,5) -104.5717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|SHP13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,2.5082246442,0.1996344385,5.152293525|H,2.7617 09917,0.1107385007,6.1940656427|C,1.3281109391,-0.3862126646,4.7117065 961|H,1.1818270697,-0.5289459176,3.6571452572|C,3.1141441803,1.2081013 246,4.4131920625|H,4.0080667408,1.6695597806,4.7949359473|H,0.86060527 55,-1.1396744474,5.3211954326|H,3.0745269758,1.1606897098,3.3407145044 |C,0.6152068752,2.1389303148,4.1806377745|H,0.362136491,2.2278443996,3 .1387555017|C,0.0091684714,1.1306451846,4.9195017215|H,0.0486284356,1. 1778359578,5.9919239457|C,1.7952876195,2.7245478975,4.621751174|H,2.26 32914594,3.4783245577,4.0130284103|H,-0.8845503257,0.6690879632,4.5373 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:23:46 2015.