Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.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 -3.95572 -0.42114 -0.13953 H -3.89528 -1.49332 -0.13953 H -3.03412 0.12691 -0.13953 C -5.18345 0.22816 -0.13953 H -5.18296 1.30368 -0.13953 C -6.41116 -0.42035 -0.13953 H -6.47232 -1.4925 -0.13953 H -7.33264 0.12795 -0.13953 C -4.26945 -1.89597 -1.74155 H -4.08352 -0.9108 -2.12634 H -3.42681 -2.45664 -1.38753 C -5.55464 -2.42121 -1.70527 H -5.68099 -3.41313 -1.30918 C -6.68678 -1.74956 -2.14684 H -6.62056 -0.75712 -2.55171 H -7.65858 -2.20001 -2.09716 Add virtual bond connecting atoms C9 and H2 Dist= 3.20D+00. Add virtual bond connecting atoms H11 and H2 Dist= 3.11D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3889 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.6937 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.6447 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3889 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0755 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5122 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.0996 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.3882 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 102.9986 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 126.9292 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 117.847 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 124.2831 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.8699 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.1084 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.4022 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 117.4894 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 94.7365 calculate D2E/DX2 analytically ! ! A13 A(2,9,12) 105.6423 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 117.5122 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 121.0996 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 121.3882 calculate D2E/DX2 analytically ! ! A17 A(9,12,13) 117.847 calculate D2E/DX2 analytically ! ! A18 A(9,12,14) 124.2831 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 117.8699 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 121.1084 calculate D2E/DX2 analytically ! ! A21 A(12,14,16) 121.4022 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 117.4894 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,9) -103.8927 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) -71.6682 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) 76.1073 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,11) 108.3318 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 17.759 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,12) -106.3957 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,9,12,13) -74.3925 calculate D2E/DX2 analytically ! ! D16 D(2,9,12,14) 105.6075 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D19 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D21 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D22 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D23 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 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 -3.955724 -0.421144 -0.139535 2 1 0 -3.895279 -1.493315 -0.139535 3 1 0 -3.034120 0.126911 -0.139535 4 6 0 -5.183450 0.228159 -0.139535 5 1 0 -5.182965 1.303681 -0.139535 6 6 0 -6.411165 -0.420348 -0.139535 7 1 0 -6.472316 -1.492497 -0.139535 8 1 0 -7.332639 0.127954 -0.139535 9 6 0 -4.269451 -1.895973 -1.741551 10 1 0 -4.083518 -0.910799 -2.126343 11 1 0 -3.426811 -2.456637 -1.387527 12 6 0 -5.554641 -2.421213 -1.705267 13 1 0 -5.680987 -3.413129 -1.309177 14 6 0 -6.686784 -1.749565 -2.146840 15 1 0 -6.620557 -0.757125 -2.551709 16 1 0 -7.658576 -2.200010 -2.097160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073873 0.000000 3 H 1.072249 1.834864 0.000000 4 C 1.388850 2.150083 2.151713 0.000000 5 H 2.116871 3.079176 2.449964 1.075522 0.000000 6 C 2.455441 2.735131 3.421100 1.388469 2.116779 7 H 2.735148 2.577037 3.800483 2.149845 3.079129 8 H 3.421266 3.800521 4.298519 2.151524 2.450190 9 C 2.200000 1.693692 2.860867 2.813145 3.693067 10 H 2.050244 2.078982 2.474972 2.540567 3.171768 11 H 2.445499 1.644669 2.895930 3.442585 4.333769 12 C 3.001388 2.462924 3.911199 3.099754 4.057647 13 H 3.646446 2.870975 4.572291 3.856758 4.885118 14 C 3.640421 3.447816 4.570819 3.193850 3.951336 15 H 3.610098 3.713180 4.411648 2.975676 3.483127 16 H 4.550579 4.300479 5.534659 3.981777 4.715591 6 7 8 9 10 6 C 0.000000 7 H 1.073891 0.000000 8 H 1.072264 1.834671 0.000000 9 C 3.054646 2.753518 4.005728 0.000000 10 H 3.099337 3.161034 3.947556 1.073873 0.000000 11 H 3.822345 3.429599 4.846967 1.072249 1.834864 12 C 2.681159 2.038666 3.480093 1.388850 2.150083 13 H 3.295142 2.383923 4.078638 2.116871 3.079176 14 C 2.423233 2.035032 2.823381 2.455441 2.735131 15 H 2.444555 2.526130 2.666272 2.735148 2.577037 16 H 2.924983 2.395847 3.059076 3.421266 3.800521 11 12 13 14 15 11 H 0.000000 12 C 2.151713 0.000000 13 H 2.449964 1.075522 0.000000 14 C 3.421100 1.388469 2.116779 0.000000 15 H 3.800483 2.149845 3.079129 1.073891 0.000000 16 H 4.298519 2.151524 2.450190 1.072264 1.834671 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 -1.616121 -0.726145 -0.116777 2 1 0 -0.931107 -1.238722 -0.765795 3 1 0 -2.415661 -1.298468 0.310893 4 6 0 -1.468999 0.627619 0.156323 5 1 0 -2.184989 1.088261 0.813524 6 6 0 -0.458186 1.425013 -0.363549 7 1 0 0.284182 1.018957 -1.024798 8 1 0 -0.388336 2.467221 -0.121322 9 6 0 0.439960 -1.438041 0.208392 10 1 0 -0.080844 -1.263709 1.131201 11 1 0 0.210772 -2.338164 -0.327303 12 6 0 1.374869 -0.529431 -0.270439 13 1 0 1.865512 -0.756348 -1.200238 14 6 0 1.717419 0.652487 0.372659 15 1 0 1.259869 0.930348 1.303617 16 1 0 2.446944 1.321608 -0.039433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9346057 3.2499015 2.1606888 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 226.1138029885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724188. 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) = -231.507565297 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0013 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=4700386. 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= 5.36D-02 5.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 7.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 6.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 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 -- -11.18384 -11.17729 -11.17112 -11.16993 -11.16483 Alpha occ. eigenvalues -- -11.15701 -1.09988 -1.04196 -0.95971 -0.88105 Alpha occ. eigenvalues -- -0.78367 -0.74167 -0.66828 -0.64986 -0.60801 Alpha occ. eigenvalues -- -0.59555 -0.54840 -0.53185 -0.52084 -0.50801 Alpha occ. eigenvalues -- -0.43234 -0.33233 -0.24052 Alpha virt. eigenvalues -- 0.08447 0.18443 0.26826 0.28960 0.29611 Alpha virt. eigenvalues -- 0.31463 0.31960 0.35862 0.36545 0.37516 Alpha virt. eigenvalues -- 0.38111 0.40533 0.41867 0.52452 0.54664 Alpha virt. eigenvalues -- 0.57445 0.61582 0.83902 0.89104 0.91958 Alpha virt. eigenvalues -- 0.95619 0.99579 1.01816 1.04229 1.04962 Alpha virt. eigenvalues -- 1.06171 1.08386 1.10742 1.14975 1.18129 Alpha virt. eigenvalues -- 1.22274 1.25739 1.29822 1.32866 1.33533 Alpha virt. eigenvalues -- 1.35782 1.37382 1.38875 1.40355 1.43013 Alpha virt. eigenvalues -- 1.46609 1.58091 1.64043 1.66649 1.72302 Alpha virt. eigenvalues -- 1.76863 1.84189 1.93092 2.12448 2.21673 Alpha virt. eigenvalues -- 2.30263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442511 0.407092 0.389617 0.406523 -0.040192 -0.088976 2 H 0.407092 0.452359 -0.020353 -0.048024 0.001743 0.002724 3 H 0.389617 -0.020353 0.456027 -0.045647 -0.001393 0.002193 4 C 0.406523 -0.048024 -0.045647 5.261848 0.405239 0.443571 5 H -0.040192 0.001743 -0.001393 0.405239 0.449313 -0.036477 6 C -0.088976 0.002724 0.002193 0.443571 -0.036477 5.354046 7 H 0.001779 0.001486 0.000007 -0.054396 0.001794 0.418800 8 H 0.002384 -0.000018 -0.000037 -0.046799 -0.001643 0.391219 9 C 0.003466 -0.041633 0.000031 -0.034949 0.000002 -0.023095 10 H -0.018627 -0.009246 -0.000067 -0.008230 -0.000001 0.000662 11 H -0.020624 -0.008008 0.000165 0.002149 -0.000015 0.000150 12 C -0.022247 -0.012527 0.000532 -0.005227 -0.000129 -0.052203 13 H 0.000233 0.000118 -0.000003 -0.000002 0.000000 0.000166 14 C -0.004786 0.000167 -0.000010 -0.002778 -0.000085 0.025083 15 H -0.000030 0.000019 0.000000 -0.001047 0.000041 -0.002833 16 H 0.000010 -0.000003 0.000000 0.000151 0.000000 -0.000914 7 8 9 10 11 12 1 C 0.001779 0.002384 0.003466 -0.018627 -0.020624 -0.022247 2 H 0.001486 -0.000018 -0.041633 -0.009246 -0.008008 -0.012527 3 H 0.000007 -0.000037 0.000031 -0.000067 0.000165 0.000532 4 C -0.054396 -0.046799 -0.034949 -0.008230 0.002149 -0.005227 5 H 0.001794 -0.001643 0.000002 -0.000001 -0.000015 -0.000129 6 C 0.418800 0.391219 -0.023095 0.000662 0.000150 -0.052203 7 H 0.457707 -0.020870 -0.001735 0.000237 0.000007 -0.035384 8 H -0.020870 0.464773 0.000291 -0.000009 -0.000002 0.000912 9 C -0.001735 0.000291 5.526490 0.396972 0.394241 0.417844 10 H 0.000237 -0.000009 0.396972 0.420495 -0.015978 -0.045284 11 H 0.000007 -0.000002 0.394241 -0.015978 0.462295 -0.046512 12 C -0.035384 0.000912 0.417844 -0.045284 -0.046512 5.343508 13 H -0.000174 -0.000002 -0.039054 0.001629 -0.000804 0.403915 14 C -0.031164 0.000055 -0.096281 0.001877 0.002233 0.450444 15 H -0.000011 -0.000164 0.001261 0.001315 0.000007 -0.048891 16 H -0.000020 0.000011 0.002374 0.000004 -0.000040 -0.048586 13 14 15 16 1 C 0.000233 -0.004786 -0.000030 0.000010 2 H 0.000118 0.000167 0.000019 -0.000003 3 H -0.000003 -0.000010 0.000000 0.000000 4 C -0.000002 -0.002778 -0.001047 0.000151 5 H 0.000000 -0.000085 0.000041 0.000000 6 C 0.000166 0.025083 -0.002833 -0.000914 7 H -0.000174 -0.031164 -0.000011 -0.000020 8 H -0.000002 0.000055 -0.000164 0.000011 9 C -0.039054 -0.096281 0.001261 0.002374 10 H 0.001629 0.001877 0.001315 0.000004 11 H -0.000804 0.002233 0.000007 -0.000040 12 C 0.403915 0.450444 -0.048891 -0.048586 13 H 0.441596 -0.037275 0.001733 -0.001210 14 C -0.037275 5.327555 0.394813 0.390279 15 H 0.001733 0.394813 0.427027 -0.018998 16 H -0.001210 0.390279 -0.018998 0.452351 Mulliken charges: 1 1 C -0.458133 2 H 0.274104 3 H 0.218938 4 C -0.272381 5 H 0.221802 6 C -0.434114 7 H 0.261936 8 H 0.209898 9 C -0.506224 10 H 0.274248 11 H 0.230733 12 C -0.300164 13 H 0.229133 14 C -0.420127 15 H 0.245760 16 H 0.224592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034909 4 C -0.050579 6 C 0.037719 9 C -0.001243 12 C -0.071031 14 C 0.050225 APT charges: 1 1 C -0.829898 2 H 0.270598 3 H 0.614541 4 C -0.592205 5 H 0.571881 6 C -0.834312 7 H 0.279549 8 H 0.540946 9 C -0.834759 10 H 0.329684 11 H 0.482886 12 C -0.563940 13 H 0.518392 14 C -0.872791 15 H 0.331572 16 H 0.587857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055241 4 C -0.020324 6 C -0.013818 9 C -0.022189 12 C -0.045549 14 C 0.046638 Electronic spatial extent (au): = 618.3203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1814 Y= -0.1108 Z= 0.2536 Tot= 0.3309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6972 YY= -37.4257 ZZ= -40.1750 XY= 3.7471 XZ= -4.6518 YZ= 2.4369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2646 YY= 2.0070 ZZ= -0.7423 XY= 3.7471 XZ= -4.6518 YZ= 2.4369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2600 YYY= 1.2631 ZZZ= 1.6124 XYY= -2.0562 XXY= 3.8572 XXZ= 1.5756 XZZ= 2.8410 YZZ= -0.9293 YYZ= -0.6691 XYZ= 0.7714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -460.4604 YYYY= -302.2011 ZZZZ= -82.4885 XXXY= 19.7841 XXXZ= -27.1810 YYYX= 11.9546 YYYZ= 11.3993 ZZZX= -7.9706 ZZZY= 5.1041 XXYY= -126.5548 XXZZ= -93.6278 YYZZ= -68.7203 XXYZ= 3.6321 YYXZ= -7.3972 ZZXY= 1.6693 N-N= 2.261138029885D+02 E-N=-9.901156876438D+02 KE= 2.312088424114D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.715 4.800 75.072 -0.366 2.101 37.915 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 -0.019053688 -0.006181859 0.012945899 2 1 0.001908866 0.019274259 0.055150660 3 1 0.001016555 -0.000285630 -0.010492070 4 6 -0.013403582 -0.008369247 0.010047289 5 1 0.000253739 0.000237231 -0.003728838 6 6 0.003795897 -0.004423472 -0.002065434 7 1 -0.004962817 0.022220704 0.035579321 8 1 0.000187463 0.000884185 0.004499250 9 6 -0.006452214 0.003336767 -0.020804042 10 1 0.004248200 -0.015792368 -0.026135517 11 1 0.000259851 -0.008835300 -0.018520868 12 6 0.004716372 -0.005159116 -0.041357755 13 1 -0.000272752 0.000004381 0.001559480 14 6 0.026325812 0.010879903 0.013203673 15 1 0.001189827 -0.008052748 -0.011524402 16 1 0.000242471 0.000262309 0.001643354 ------------------------------------------------------------------- Cartesian Forces: Max 0.055150660 RMS 0.015214967 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100296901 RMS 0.029099271 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.28373 -0.02711 -0.01737 0.00851 0.01223 Eigenvalues --- 0.01822 0.02047 0.02798 0.03156 0.03707 Eigenvalues --- 0.03989 0.05035 0.06126 0.08428 0.08574 Eigenvalues --- 0.10047 0.12125 0.12290 0.13082 0.13591 Eigenvalues --- 0.14413 0.15539 0.16322 0.17914 0.20909 Eigenvalues --- 0.22373 0.30728 0.35303 0.37871 0.39098 Eigenvalues --- 0.39247 0.39775 0.39841 0.40162 0.40330 Eigenvalues --- 0.40385 0.40473 0.43061 0.47604 0.54885 Eigenvalues --- 0.59127 1.96653 Eigenvectors required to have negative eigenvalues: D10 A2 R12 D20 R7 1 0.38953 -0.28424 -0.25454 -0.24311 0.23948 D13 D9 D16 D11 A18 1 0.22272 0.22081 -0.20492 0.20261 -0.19399 RFO step: Lambda0=3.808935291D-03 Lambda=-7.58725223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.08254898 RMS(Int)= 0.00585491 Iteration 2 RMS(Cart)= 0.01190551 RMS(Int)= 0.00099048 Iteration 3 RMS(Cart)= 0.00005342 RMS(Int)= 0.00099009 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00099009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 0.00589 0.00000 -0.02867 -0.02867 2.00066 R2 2.02626 0.00073 0.00000 -0.00044 -0.00044 2.02582 R3 2.62455 0.01742 0.00000 0.02040 0.02040 2.64495 R4 3.20061 0.10030 0.00000 0.07620 0.07521 3.27583 R5 3.10797 0.01188 0.00000 0.12566 0.12614 3.23412 R6 2.03244 0.00024 0.00000 -0.00010 -0.00010 2.03234 R7 2.62383 -0.00786 0.00000 -0.03152 -0.03152 2.59231 R8 2.02936 -0.02190 0.00000 0.00007 0.00007 2.02943 R9 2.02628 0.00029 0.00000 0.00006 0.00006 2.02635 R10 2.02933 -0.00439 0.00000 -0.00355 -0.00355 2.02578 R11 2.02626 -0.02743 0.00000 -0.00201 -0.00119 2.02507 R12 2.62455 -0.02997 0.00000 0.01445 0.01445 2.63900 R13 2.03244 0.00060 0.00000 0.00024 0.00024 2.03268 R14 2.62383 -0.02220 0.00000 -0.04060 -0.04060 2.58322 R15 2.02936 -0.00302 0.00000 -0.00267 -0.00267 2.02669 R16 2.02628 -0.00025 0.00000 0.00049 0.00049 2.02678 A1 2.05097 -0.02322 0.00000 -0.01677 -0.01691 2.03407 A2 2.11359 0.04489 0.00000 0.00098 0.00084 2.11443 A3 2.11862 -0.02167 0.00000 0.01579 0.01565 2.13427 A4 1.79767 -0.00681 0.00000 -0.07661 -0.07723 1.72044 A5 2.21533 0.01311 0.00000 -0.15884 -0.15670 2.05863 A6 2.05682 -0.01998 0.00000 0.00603 0.00602 2.06284 A7 2.16915 0.03944 0.00000 -0.01410 -0.01410 2.15505 A8 2.05722 -0.01946 0.00000 0.00807 0.00806 2.06528 A9 2.11374 0.00899 0.00000 -0.00554 -0.00570 2.10804 A10 2.11887 -0.00536 0.00000 0.00588 0.00571 2.12458 A11 2.05058 -0.00363 0.00000 -0.00034 -0.00050 2.05007 A12 1.65346 0.00476 0.00000 0.14324 0.14426 1.79772 A13 1.84381 0.05431 0.00000 -0.10279 -0.10139 1.74242 A14 2.05097 0.01805 0.00000 -0.01045 -0.01379 2.03719 A15 2.11359 -0.01333 0.00000 0.00061 0.00144 2.11503 A16 2.11862 -0.00472 0.00000 0.00984 0.00900 2.12762 A17 2.05682 0.01446 0.00000 0.00280 0.00279 2.05961 A18 2.16915 -0.02891 0.00000 -0.01193 -0.01194 2.15721 A19 2.05722 0.01444 0.00000 0.00913 0.00912 2.06633 A20 2.11374 0.00094 0.00000 0.00094 0.00085 2.11460 A21 2.11887 -0.00102 0.00000 0.00239 0.00231 2.12117 A22 2.05058 0.00008 0.00000 -0.00333 -0.00342 2.04716 D1 -1.81327 0.07802 0.00000 0.08364 0.08556 -1.72771 D2 -1.25085 0.02808 0.00000 0.09263 0.09042 -1.16043 D3 1.32832 0.08458 0.00000 0.05313 0.05535 1.38367 D4 1.89075 0.03464 0.00000 0.06212 0.06020 1.95095 D5 3.14159 0.02431 0.00000 0.05860 0.05874 -3.08285 D6 0.00000 0.04602 0.00000 0.06599 0.06613 0.06613 D7 0.00000 0.03113 0.00000 0.02690 0.02677 0.02677 D8 3.14159 0.05284 0.00000 0.03430 0.03416 -3.10744 D9 0.30995 0.03778 0.00000 -0.08783 -0.09179 0.21817 D10 -1.85696 0.03452 0.00000 -0.11519 -0.11358 -1.97053 D11 0.00000 0.02005 0.00000 0.03817 0.03817 0.03817 D12 3.14159 -0.01475 0.00000 0.00368 0.00368 -3.13791 D13 3.14159 0.04177 0.00000 0.04557 0.04557 -3.09603 D14 0.00000 0.00697 0.00000 0.01107 0.01108 0.01108 D15 -1.29839 0.01995 0.00000 0.06545 0.06629 -1.23210 D16 1.84320 0.01894 0.00000 0.05621 0.05706 1.90026 D17 3.14159 -0.01816 0.00000 -0.04217 -0.04225 3.09935 D18 0.00000 -0.01917 0.00000 -0.05141 -0.05147 -0.05147 D19 0.00000 0.01317 0.00000 0.04934 0.04855 0.04855 D20 3.14159 0.01216 0.00000 0.04009 0.03932 -3.10227 D21 0.00000 0.01247 0.00000 0.03906 0.03907 0.03907 D22 -3.14159 0.00186 0.00000 0.01418 0.01419 -3.12741 D23 3.14159 0.01146 0.00000 0.02982 0.02981 -3.11178 D24 0.00000 0.00086 0.00000 0.00493 0.00492 0.00492 Item Value Threshold Converged? Maximum Force 0.100297 0.000450 NO RMS Force 0.029099 0.000300 NO Maximum Displacement 0.290881 0.001800 NO RMS Displacement 0.087292 0.001200 NO Predicted change in Energy=-2.638635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.994932 -0.491613 -0.101269 2 1 0 -3.986529 -1.550174 -0.086131 3 1 0 -3.039744 -0.005027 -0.109800 4 6 0 -5.198017 0.222265 -0.145705 5 1 0 -5.150351 1.294431 -0.215107 6 6 0 -6.433111 -0.372693 -0.096986 7 1 0 -6.526591 -1.436729 0.014393 8 1 0 -7.337716 0.201723 -0.136435 9 6 0 -4.255105 -1.834922 -1.774853 10 1 0 -4.101245 -0.867390 -2.210037 11 1 0 -3.379336 -2.367299 -1.461844 12 6 0 -5.526816 -2.409385 -1.720554 13 1 0 -5.616858 -3.399007 -1.308773 14 6 0 -6.660617 -1.779115 -2.151709 15 1 0 -6.618753 -0.803191 -2.594461 16 1 0 -7.623261 -2.246924 -2.082579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058703 0.000000 3 H 1.072018 1.812303 0.000000 4 C 1.399646 2.147741 2.170505 0.000000 5 H 2.130235 3.076181 2.480795 1.075467 0.000000 6 C 2.441082 2.715206 3.413251 1.371789 2.106829 7 H 2.704796 2.544580 3.771379 2.131432 3.066911 8 H 3.414111 3.781815 4.303024 2.139818 2.446378 9 C 2.161724 1.733492 2.756450 2.788408 3.609310 10 H 2.144624 2.233904 2.506282 2.579093 3.123114 11 H 2.397566 1.711421 2.742932 3.427195 4.254305 12 C 2.940511 2.404592 3.815887 3.084451 4.015762 13 H 3.541420 2.751546 4.426980 3.826456 4.841703 14 C 3.601089 3.386705 4.519679 3.188851 3.934211 15 H 3.632840 3.711914 4.429437 3.011056 3.495361 16 H 4.491267 4.206790 5.470520 3.966129 4.705734 6 7 8 9 10 6 C 0.000000 7 H 1.073926 0.000000 8 H 1.072296 1.834448 0.000000 9 C 3.114010 2.918837 4.041636 0.000000 10 H 3.185484 3.339841 3.989683 1.071996 0.000000 11 H 3.894462 3.598673 4.901567 1.071622 1.825013 12 C 2.757799 2.226129 3.550588 1.396498 2.156292 13 H 3.360546 2.535530 4.159445 2.125551 3.085198 14 C 2.500333 2.197087 2.905772 2.435492 2.717541 15 H 2.541097 2.686259 2.751118 2.706115 2.547499 16 H 2.978553 2.501279 3.140841 3.407186 3.784700 11 12 13 14 15 11 H 0.000000 12 C 2.163417 0.000000 13 H 2.468676 1.075650 0.000000 14 C 3.404215 1.366982 2.103336 0.000000 15 H 3.771350 2.129765 3.065135 1.072479 0.000000 16 H 4.290770 2.133668 2.439615 1.072524 1.831782 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 -1.530849 -0.801830 -0.173767 2 1 0 -0.828046 -1.207850 -0.853523 3 1 0 -2.254213 -1.481844 0.230644 4 6 0 -1.483048 0.546779 0.197686 5 1 0 -2.185584 0.896434 0.933086 6 6 0 -0.593703 1.446593 -0.332604 7 1 0 0.097038 1.149820 -1.099493 8 1 0 -0.579546 2.473686 -0.024872 9 6 0 0.501329 -1.411706 0.240187 10 1 0 0.047004 -1.270976 1.200894 11 1 0 0.304854 -2.341978 -0.254146 12 6 0 1.388755 -0.469924 -0.284909 13 1 0 1.845509 -0.681370 -1.235536 14 6 0 1.698700 0.706879 0.337752 15 1 0 1.290153 0.950444 1.298989 16 1 0 2.375727 1.412896 -0.102116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8575221 3.2712755 2.1690981 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 225.9599119369 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.007154 -0.006277 -0.026803 Ang= -3.26 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=4724203. 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) = -231.533598551 A.U. after 15 cycles NFock= 15 Conv=0.25D-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 -0.015261189 -0.007838272 -0.009208322 2 1 -0.000285756 0.003608828 0.059005575 3 1 -0.000093574 0.000971529 -0.008282839 4 6 -0.015199280 -0.005613143 0.015743309 5 1 0.000730055 -0.000042487 -0.003167624 6 6 0.005743756 -0.002810390 -0.001958655 7 1 -0.003560755 0.016778626 0.021390323 8 1 0.000020914 0.000648457 0.002324085 9 6 0.007891585 0.020715862 -0.007819396 10 1 0.002354243 -0.014055152 -0.024220920 11 1 0.000296625 -0.009464877 -0.018663323 12 6 -0.000887580 -0.005716827 -0.031465734 13 1 0.000000632 0.000336585 0.001910473 14 6 0.017696543 0.007658317 0.010998752 15 1 0.000455396 -0.005468822 -0.007477011 16 1 0.000098386 0.000291767 0.000891305 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005575 RMS 0.013427292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067285223 RMS 0.019306591 Search for a saddle point. Step number 2 out of a maximum of 72 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 --- -0.28421 -0.02084 -0.01152 0.00925 0.01165 Eigenvalues --- 0.01845 0.02025 0.02795 0.03149 0.03718 Eigenvalues --- 0.03989 0.05032 0.05869 0.08400 0.08618 Eigenvalues --- 0.10015 0.12122 0.12290 0.13072 0.13586 Eigenvalues --- 0.14408 0.15504 0.16317 0.17899 0.20885 Eigenvalues --- 0.22349 0.30649 0.35323 0.37868 0.39105 Eigenvalues --- 0.39254 0.39779 0.39847 0.40164 0.40329 Eigenvalues --- 0.40387 0.40473 0.43063 0.47630 0.54961 Eigenvalues --- 0.59120 1.96214 Eigenvectors required to have negative eigenvalues: D10 A2 R12 D20 R7 1 0.39972 -0.28434 -0.25534 -0.24760 0.24008 D9 D13 D16 D11 A18 1 0.22408 0.22138 -0.20153 0.20110 -0.19429 RFO step: Lambda0=1.111572601D-03 Lambda=-6.77398255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.08070466 RMS(Int)= 0.00357687 Iteration 2 RMS(Cart)= 0.00737570 RMS(Int)= 0.00116167 Iteration 3 RMS(Cart)= 0.00002112 RMS(Int)= 0.00116162 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00066 0.00207 0.00000 -0.03680 -0.03680 1.96386 R2 2.02582 0.00042 0.00000 -0.00255 -0.00255 2.02327 R3 2.64495 0.01402 0.00000 0.02572 0.02572 2.67066 R4 3.27583 0.06729 0.00000 0.08119 0.08229 3.35812 R5 3.23412 0.01461 0.00000 0.10610 0.10616 3.34028 R6 2.03234 0.00019 0.00000 0.00043 0.00043 2.03277 R7 2.59231 -0.00755 0.00000 -0.02568 -0.02568 2.56662 R8 2.02943 -0.01410 0.00000 0.00294 0.00294 2.03236 R9 2.02635 0.00024 0.00000 0.00060 0.00060 2.02694 R10 2.02578 -0.00251 0.00000 -0.00110 -0.00110 2.02468 R11 2.02507 -0.01865 0.00000 -0.00016 -0.00210 2.02297 R12 2.63900 -0.01560 0.00000 0.01977 0.01977 2.65876 R13 2.03268 0.00042 0.00000 0.00106 0.00106 2.03374 R14 2.58322 -0.01539 0.00000 -0.02907 -0.02907 2.55415 R15 2.02669 -0.00187 0.00000 -0.00149 -0.00149 2.02520 R16 2.02678 -0.00016 0.00000 0.00031 0.00031 2.02708 A1 2.03407 -0.01466 0.00000 0.03901 0.03828 2.07235 A2 2.11443 0.02957 0.00000 -0.02636 -0.02706 2.08737 A3 2.13427 -0.01476 0.00000 -0.01079 -0.01147 2.12280 A4 1.72044 -0.01623 0.00000 -0.14854 -0.14979 1.57064 A5 2.05863 -0.00056 0.00000 -0.14860 -0.14864 1.90998 A6 2.06284 -0.01390 0.00000 -0.00561 -0.00568 2.05716 A7 2.15505 0.02649 0.00000 -0.00006 -0.00013 2.15491 A8 2.06528 -0.01267 0.00000 0.00581 0.00574 2.07102 A9 2.10804 0.00621 0.00000 0.00216 0.00207 2.11011 A10 2.12458 -0.00383 0.00000 0.00258 0.00249 2.12707 A11 2.05007 -0.00301 0.00000 -0.00546 -0.00555 2.04452 A12 1.79772 0.01105 0.00000 0.12915 0.12915 1.92687 A13 1.74242 0.02856 0.00000 -0.05595 -0.05582 1.68660 A14 2.03719 0.01458 0.00000 0.02075 0.01967 2.05686 A15 2.11503 -0.01003 0.00000 -0.00294 -0.00394 2.11108 A16 2.12762 -0.00655 0.00000 -0.02607 -0.02945 2.09817 A17 2.05961 0.00824 0.00000 -0.00923 -0.00933 2.05028 A18 2.15721 -0.01717 0.00000 0.00816 0.00806 2.16527 A19 2.06633 0.00892 0.00000 0.00086 0.00077 2.06710 A20 2.11460 0.00074 0.00000 0.00361 0.00358 2.11817 A21 2.12117 -0.00062 0.00000 0.00015 0.00011 2.12129 A22 2.04716 -0.00027 0.00000 -0.00410 -0.00414 2.04302 D1 -1.72771 0.05084 0.00000 0.05491 0.05077 -1.67694 D2 -1.16043 0.02061 0.00000 0.00185 0.00504 -1.15539 D3 1.38367 0.05596 0.00000 0.12278 0.11958 1.50325 D4 1.95095 0.02573 0.00000 0.06972 0.07386 2.02481 D5 -3.08285 0.01530 0.00000 -0.02954 -0.02910 -3.11195 D6 0.06613 0.02751 0.00000 -0.05174 -0.05124 0.01489 D7 0.02677 0.02078 0.00000 0.04313 0.04262 0.06939 D8 -3.10744 0.03299 0.00000 0.02092 0.02048 -3.08695 D9 0.21817 0.02602 0.00000 -0.01651 -0.01656 0.20160 D10 -1.97053 0.02122 0.00000 -0.03921 -0.03689 -2.00742 D11 0.03817 0.01396 0.00000 0.03147 0.03150 0.06966 D12 -3.13791 -0.00811 0.00000 0.00569 0.00573 -3.13219 D13 -3.09603 0.02619 0.00000 0.00927 0.00924 -3.08679 D14 0.01108 0.00412 0.00000 -0.01650 -0.01653 -0.00545 D15 -1.23210 0.01464 0.00000 0.04541 0.04487 -1.18723 D16 1.90026 0.01271 0.00000 0.01882 0.01834 1.91860 D17 3.09935 -0.01541 0.00000 -0.07378 -0.07373 3.02562 D18 -0.05147 -0.01734 0.00000 -0.10037 -0.10026 -0.15173 D19 0.04855 0.01094 0.00000 0.03682 0.03722 0.08577 D20 -3.10227 0.00902 0.00000 0.01023 0.01068 -3.09159 D21 0.03907 0.00883 0.00000 0.02368 0.02372 0.06279 D22 -3.12741 0.00176 0.00000 0.00692 0.00696 -3.12045 D23 -3.11178 0.00689 0.00000 -0.00306 -0.00310 -3.11489 D24 0.00492 -0.00018 0.00000 -0.01982 -0.01986 -0.01494 Item Value Threshold Converged? Maximum Force 0.067285 0.000450 NO RMS Force 0.019307 0.000300 NO Maximum Displacement 0.284804 0.001800 NO RMS Displacement 0.079455 0.001200 NO Predicted change in Energy=-2.431428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018663 -0.544561 -0.135126 2 1 0 -4.038040 -1.575655 -0.006797 3 1 0 -3.070433 -0.050876 -0.193950 4 6 0 -5.233497 0.176141 -0.180459 5 1 0 -5.182215 1.238370 -0.342208 6 6 0 -6.454173 -0.404360 -0.047511 7 1 0 -6.546097 -1.454598 0.165105 8 1 0 -7.360983 0.166587 -0.094519 9 6 0 -4.221379 -1.790297 -1.761274 10 1 0 -4.041578 -0.865492 -2.271501 11 1 0 -3.372204 -2.359826 -1.444209 12 6 0 -5.508623 -2.356864 -1.722110 13 1 0 -5.606358 -3.337871 -1.290483 14 6 0 -6.625137 -1.729894 -2.154691 15 1 0 -6.579265 -0.762697 -2.613979 16 1 0 -7.590339 -2.193157 -2.088139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.039230 0.000000 3 H 1.070666 1.815555 0.000000 4 C 1.413255 2.127925 2.174987 0.000000 5 H 2.139060 3.056203 2.478661 1.075697 0.000000 6 C 2.441114 2.685384 3.405303 1.358199 2.098401 7 H 2.703003 2.516854 3.765580 2.121707 3.060983 8 H 3.417379 3.753006 4.297208 2.129242 2.440717 9 C 2.058473 1.777041 2.608978 2.718499 3.479910 10 H 2.160468 2.373442 2.433708 2.622618 3.073997 11 H 2.329548 1.767601 2.643002 3.390074 4.175830 12 C 2.832479 2.390648 3.687495 2.978002 3.864761 13 H 3.414411 2.685680 4.293907 3.703978 4.692665 14 C 3.503907 3.366052 4.393122 3.076885 3.765330 15 H 3.570571 3.730432 4.321473 2.935051 3.334211 16 H 4.391924 4.163186 5.348539 3.848053 4.541224 6 7 8 9 10 6 C 0.000000 7 H 1.075479 0.000000 8 H 1.072611 1.832944 0.000000 9 C 3.137383 3.037753 4.057657 0.000000 10 H 3.313516 3.543545 4.101571 1.071412 0.000000 11 H 3.908087 3.671910 4.910680 1.070510 1.834532 12 C 2.740551 2.334956 3.528186 1.406957 2.162924 13 H 3.296855 2.559016 4.097592 2.129507 3.086032 14 C 2.495291 2.337411 2.895241 2.436489 2.726832 15 H 2.594381 2.864112 2.796843 2.709741 2.562755 16 H 2.941909 2.590949 3.097663 3.408670 3.793418 11 12 13 14 15 11 H 0.000000 12 C 2.154419 0.000000 13 H 2.443696 1.076211 0.000000 14 C 3.388683 1.351599 2.090539 0.000000 15 H 3.768876 2.117326 3.054457 1.071690 0.000000 16 H 4.270256 2.119981 2.425449 1.072687 1.828933 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 -1.462721 -0.811477 -0.173833 2 1 0 -0.849588 -1.137438 -0.947018 3 1 0 -2.143936 -1.507327 0.271213 4 6 0 -1.413963 0.541143 0.232776 5 1 0 -2.040052 0.842163 1.054070 6 6 0 -0.609298 1.469024 -0.347099 7 1 0 -0.006210 1.220148 -1.202085 8 1 0 -0.586604 2.487726 -0.012096 9 6 0 0.463156 -1.425165 0.215646 10 1 0 0.092997 -1.365157 1.219292 11 1 0 0.294708 -2.333011 -0.326049 12 6 0 1.344445 -0.451978 -0.290086 13 1 0 1.767259 -0.623609 -1.264766 14 6 0 1.656703 0.694444 0.354144 15 1 0 1.281648 0.902249 1.336320 16 1 0 2.319855 1.418313 -0.078176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539179 3.4624202 2.2542711 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 227.7232117887 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= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.008488 -0.005021 -0.001440 Ang= -1.14 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=4724316. 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) = -231.557575449 A.U. after 14 cycles NFock= 14 Conv=0.82D-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 -0.022181472 -0.005668777 -0.028709979 2 1 0.004403480 -0.009658339 0.065343661 3 1 0.000834389 -0.001447417 -0.003664562 4 6 -0.012753188 0.001428937 0.020722007 5 1 0.000255683 -0.000205147 -0.002534609 6 6 0.006872926 -0.000455685 -0.000122577 7 1 -0.002557480 0.013975324 0.013788432 8 1 0.000014685 0.000446135 0.001120961 9 6 0.010862979 0.034543801 0.002587250 10 1 0.002723969 -0.015751854 -0.025126784 11 1 0.002719307 -0.007912988 -0.019336140 12 6 -0.003467230 -0.009922882 -0.028073323 13 1 -0.000002702 0.000363866 0.001604572 14 6 0.012291576 0.003830126 0.007298613 15 1 0.000034027 -0.003878783 -0.005447936 16 1 -0.000050949 0.000313682 0.000550414 ------------------------------------------------------------------- Cartesian Forces: Max 0.065343661 RMS 0.014862446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058054649 RMS 0.016292109 Search for a saddle point. Step number 3 out of a maximum of 72 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 --- -0.29247 -0.01394 -0.00985 0.01114 0.01219 Eigenvalues --- 0.01904 0.02051 0.02792 0.03180 0.03747 Eigenvalues --- 0.04056 0.05113 0.05782 0.08377 0.08642 Eigenvalues --- 0.10228 0.12120 0.12290 0.13083 0.13619 Eigenvalues --- 0.14416 0.15545 0.16329 0.17884 0.20756 Eigenvalues --- 0.22319 0.30647 0.35288 0.37945 0.39129 Eigenvalues --- 0.39271 0.39779 0.39893 0.40174 0.40329 Eigenvalues --- 0.40400 0.40477 0.43023 0.47624 0.55037 Eigenvalues --- 0.59116 1.95474 Eigenvectors required to have negative eigenvalues: D10 A2 R12 D20 R7 1 0.41767 -0.26652 -0.25926 -0.24555 0.24245 D9 D13 D16 A18 R14 1 0.22717 0.21404 -0.20169 -0.19581 0.19171 RFO step: Lambda0=5.045183231D-04 Lambda=-6.08274626D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.15990238 RMS(Int)= 0.00909044 Iteration 2 RMS(Cart)= 0.01867122 RMS(Int)= 0.00157881 Iteration 3 RMS(Cart)= 0.00012364 RMS(Int)= 0.00157759 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00157759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96386 0.00739 0.00000 -0.02597 -0.02597 1.93789 R2 2.02327 0.00027 0.00000 -0.00263 -0.00263 2.02064 R3 2.67066 0.01371 0.00000 0.01999 0.01999 2.69066 R4 3.35812 0.05805 0.00000 0.11123 0.11043 3.46855 R5 3.34028 0.01292 0.00000 0.08264 0.08308 3.42336 R6 2.03277 0.00019 0.00000 0.00051 0.00051 2.03328 R7 2.56662 -0.00841 0.00000 -0.01393 -0.01393 2.55269 R8 2.03236 -0.01070 0.00000 0.00173 0.00173 2.03409 R9 2.02694 0.00018 0.00000 0.00062 0.00062 2.02756 R10 2.02468 -0.00117 0.00000 0.00213 0.00213 2.02680 R11 2.02297 -0.01361 0.00000 0.00155 0.00218 2.02515 R12 2.65876 -0.00498 0.00000 0.01458 0.01458 2.67334 R13 2.03374 0.00031 0.00000 0.00137 0.00137 2.03511 R14 2.55415 -0.01079 0.00000 -0.01410 -0.01410 2.54006 R15 2.02520 -0.00116 0.00000 -0.00090 -0.00090 2.02430 R16 2.02708 -0.00006 0.00000 0.00001 0.00001 2.02709 A1 2.07235 -0.01604 0.00000 0.05185 0.04853 2.12088 A2 2.08737 0.03130 0.00000 -0.03193 -0.03487 2.05249 A3 2.12280 -0.01561 0.00000 -0.02474 -0.02737 2.09543 A4 1.57064 -0.01574 0.00000 -0.19142 -0.18657 1.38408 A5 1.90998 -0.00713 0.00000 -0.10187 -0.10737 1.80261 A6 2.05716 -0.01145 0.00000 -0.01031 -0.01062 2.04655 A7 2.15491 0.02189 0.00000 0.00561 0.00531 2.16022 A8 2.07102 -0.01034 0.00000 0.00412 0.00380 2.07482 A9 2.11011 0.00491 0.00000 0.00712 0.00694 2.11705 A10 2.12707 -0.00305 0.00000 -0.00014 -0.00032 2.12675 A11 2.04452 -0.00260 0.00000 -0.00881 -0.00899 2.03553 A12 1.92687 0.01242 0.00000 0.10632 0.10629 2.03317 A13 1.68660 0.02764 0.00000 0.01231 0.01262 1.69922 A14 2.05686 0.01149 0.00000 0.04063 0.03918 2.09603 A15 2.11108 -0.00837 0.00000 -0.01696 -0.02112 2.08996 A16 2.09817 -0.00855 0.00000 -0.04830 -0.05270 2.04547 A17 2.05028 0.00437 0.00000 -0.01105 -0.01142 2.03886 A18 2.16527 -0.00954 0.00000 0.01109 0.01072 2.17600 A19 2.06710 0.00513 0.00000 -0.00159 -0.00197 2.06513 A20 2.11817 0.00074 0.00000 0.00380 0.00372 2.12189 A21 2.12129 -0.00041 0.00000 -0.00017 -0.00025 2.12104 A22 2.04302 -0.00050 0.00000 -0.00445 -0.00453 2.03849 D1 -1.67694 0.03711 0.00000 0.01706 0.01485 -1.66209 D2 -1.15539 0.01675 0.00000 -0.07793 -0.07862 -1.23401 D3 1.50325 0.04732 0.00000 0.15697 0.15767 1.66092 D4 2.02481 0.02696 0.00000 0.06198 0.06420 2.08901 D5 -3.11195 0.00790 0.00000 -0.10022 -0.09860 3.07263 D6 0.01489 0.01640 0.00000 -0.14720 -0.14539 -0.13050 D7 0.06939 0.01837 0.00000 0.04213 0.04031 0.10970 D8 -3.08695 0.02687 0.00000 -0.00485 -0.00648 -3.09343 D9 0.20160 0.01832 0.00000 0.12429 0.12708 0.32869 D10 -2.00742 0.00751 0.00000 0.09225 0.09231 -1.91511 D11 0.06966 0.00982 0.00000 0.03878 0.03886 0.10853 D12 -3.13219 -0.00522 0.00000 0.00156 0.00165 -3.13053 D13 -3.08679 0.01838 0.00000 -0.00866 -0.00875 -3.09554 D14 -0.00545 0.00333 0.00000 -0.04588 -0.04596 -0.05142 D15 -1.18723 0.01421 0.00000 0.01526 0.01515 -1.17208 D16 1.91860 0.01325 0.00000 -0.03672 -0.03672 1.88188 D17 3.02562 -0.01816 0.00000 -0.11940 -0.11865 2.90697 D18 -0.15173 -0.01912 0.00000 -0.17138 -0.17051 -0.32224 D19 0.08577 0.01225 0.00000 0.01983 0.01901 0.10478 D20 -3.09159 0.01129 0.00000 -0.03214 -0.03285 -3.12443 D21 0.06279 0.00616 0.00000 0.02597 0.02604 0.08883 D22 -3.12045 0.00105 0.00000 0.00175 0.00182 -3.11863 D23 -3.11489 0.00517 0.00000 -0.02665 -0.02672 3.14158 D24 -0.01494 0.00006 0.00000 -0.05087 -0.05094 -0.06588 Item Value Threshold Converged? Maximum Force 0.058055 0.000450 NO RMS Force 0.016292 0.000300 NO Maximum Displacement 0.393986 0.001800 NO RMS Displacement 0.153499 0.001200 NO Predicted change in Energy=-2.690929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045294 -0.563841 -0.229133 2 1 0 -4.022203 -1.535377 0.098296 3 1 0 -3.146659 -0.010877 -0.402439 4 6 0 -5.303915 0.101870 -0.231041 5 1 0 -5.311822 1.140115 -0.513326 6 6 0 -6.478288 -0.511659 0.031949 7 1 0 -6.512838 -1.536851 0.358159 8 1 0 -7.410940 0.018406 0.012281 9 6 0 -4.169876 -1.789836 -1.713450 10 1 0 -3.906530 -0.957502 -2.336511 11 1 0 -3.407820 -2.445643 -1.342440 12 6 0 -5.497152 -2.279315 -1.720077 13 1 0 -5.663514 -3.238670 -1.259912 14 6 0 -6.562781 -1.593825 -2.168686 15 1 0 -6.457360 -0.635071 -2.634705 16 1 0 -7.551990 -2.006975 -2.130816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.025487 0.000000 3 H 1.069275 1.827953 0.000000 4 C 1.423833 2.105190 2.166989 0.000000 5 H 2.142038 3.032401 2.454589 1.075965 0.000000 6 C 2.447519 2.661720 3.396944 1.350828 2.094356 7 H 2.716695 2.504155 3.773363 2.119919 3.060730 8 H 3.424159 3.728965 4.284500 2.122670 2.437373 9 C 1.929192 1.835479 2.435245 2.657467 3.365851 10 H 2.148317 2.505116 2.283449 2.740064 3.114297 11 H 2.277499 1.811566 2.622955 3.364551 4.143707 12 C 2.696972 2.456705 3.522329 2.815068 3.630853 13 H 3.291785 2.727607 4.181921 3.513843 4.455876 14 C 3.340729 3.405460 4.158755 2.866110 3.432133 15 H 3.407332 3.769594 4.041456 2.766065 2.993959 16 H 4.242164 4.201279 5.136014 3.620803 4.187935 6 7 8 9 10 6 C 0.000000 7 H 1.076394 0.000000 8 H 1.072938 1.828947 0.000000 9 C 3.163689 3.137680 4.092968 0.000000 10 H 3.524531 3.793380 4.330139 1.072537 0.000000 11 H 3.880337 3.655007 4.892012 1.071662 1.857808 12 C 2.675226 2.429390 3.455889 1.414672 2.158068 13 H 3.125596 2.497137 3.909030 2.129735 3.074050 14 C 2.453776 2.527981 2.841703 2.443697 2.736556 15 H 2.669591 3.126263 2.888405 2.723009 2.588361 16 H 2.840134 2.737856 2.952106 3.414681 3.799090 11 12 13 14 15 11 H 0.000000 12 C 2.129691 0.000000 13 H 2.392458 1.076935 0.000000 14 C 3.370765 1.344140 2.083283 0.000000 15 H 3.774628 2.112365 3.049422 1.071213 0.000000 16 H 4.241240 2.113111 2.417000 1.072689 1.825990 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 -1.368909 -0.836880 -0.101891 2 1 0 -0.962744 -1.098104 -1.006554 3 1 0 -1.964860 -1.522485 0.462145 4 6 0 -1.307137 0.534024 0.277725 5 1 0 -1.791972 0.813195 1.196800 6 6 0 -0.622877 1.473653 -0.410476 7 1 0 -0.158637 1.247704 -1.354962 8 1 0 -0.588981 2.497255 -0.090655 9 6 0 0.444702 -1.457669 0.115405 10 1 0 0.210143 -1.571902 1.155726 11 1 0 0.329125 -2.285292 -0.555522 12 6 0 1.284681 -0.398888 -0.302583 13 1 0 1.670165 -0.451959 -1.306762 14 6 0 1.550388 0.699431 0.425295 15 1 0 1.192933 0.806933 1.429370 16 1 0 2.179738 1.482629 0.049555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930373 3.7931201 2.4018904 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 230.5724370593 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.012129 -0.008843 -0.007623 Ang= -1.93 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=4724505. 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) = -231.581546961 A.U. after 14 cycles NFock= 14 Conv=0.68D-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 -0.028428814 -0.009323139 -0.045261098 2 1 0.012983860 -0.013323668 0.070474061 3 1 0.003357680 -0.002659520 0.005067677 4 6 -0.011850403 0.011485838 0.026058399 5 1 -0.001015135 -0.000081836 -0.000944345 6 6 0.012240219 0.008567040 0.001626867 7 1 -0.001695171 0.009421328 0.005991256 8 1 0.000019196 0.000273939 -0.000188039 9 6 0.005947698 0.044965207 0.009578211 10 1 0.004766648 -0.019461333 -0.023602253 11 1 0.006124089 -0.004441388 -0.019813103 12 6 -0.012096237 -0.016744796 -0.030008226 13 1 -0.000464322 0.000140206 -0.000070004 14 6 0.010681010 -0.006960765 0.004184366 15 1 -0.000325974 -0.002124377 -0.003497084 16 1 -0.000244345 0.000267264 0.000403315 ------------------------------------------------------------------- Cartesian Forces: Max 0.070474061 RMS 0.017493555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061677337 RMS 0.017489766 Search for a saddle point. Step number 4 out of a maximum of 72 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 --- -0.30642 -0.01465 -0.00688 0.01108 0.01733 Eigenvalues --- 0.01929 0.02150 0.02792 0.03198 0.03840 Eigenvalues --- 0.04142 0.05155 0.06275 0.08538 0.08733 Eigenvalues --- 0.11436 0.12146 0.12307 0.13313 0.14284 Eigenvalues --- 0.14612 0.15968 0.16823 0.17881 0.20628 Eigenvalues --- 0.22258 0.30908 0.35222 0.37963 0.39149 Eigenvalues --- 0.39296 0.39773 0.39973 0.40204 0.40328 Eigenvalues --- 0.40417 0.40493 0.43267 0.47645 0.55057 Eigenvalues --- 0.59161 1.95144 Eigenvectors required to have negative eigenvalues: D10 R12 D6 R7 A2 1 0.35908 -0.25946 0.25452 0.23875 -0.22399 D17 D13 D20 A18 D5 1 0.21445 0.21145 -0.20408 -0.19907 0.19573 RFO step: Lambda0=1.464972401D-02 Lambda=-3.59676599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.08945786 RMS(Int)= 0.00610432 Iteration 2 RMS(Cart)= 0.01175384 RMS(Int)= 0.00107326 Iteration 3 RMS(Cart)= 0.00006280 RMS(Int)= 0.00107265 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00107265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93789 0.01981 0.00000 0.01969 0.01969 1.95759 R2 2.02064 0.00063 0.00000 0.00026 0.00026 2.02090 R3 2.69066 0.01586 0.00000 -0.01919 -0.01919 2.67147 R4 3.46855 0.06168 0.00000 0.10742 0.10585 3.57440 R5 3.42336 0.00720 0.00000 0.15026 0.15149 3.57485 R6 2.03328 0.00018 0.00000 -0.00181 -0.00181 2.03147 R7 2.55269 -0.01603 0.00000 0.03070 0.03070 2.58340 R8 2.03409 -0.00710 0.00000 0.00494 0.00494 2.03903 R9 2.02756 0.00012 0.00000 -0.00213 -0.00213 2.02543 R10 2.02680 -0.00022 0.00000 -0.00212 -0.00212 2.02468 R11 2.02515 -0.01234 0.00000 -0.00025 0.00034 2.02549 R12 2.67334 0.01123 0.00000 -0.02577 -0.02577 2.64757 R13 2.03511 -0.00008 0.00000 -0.00188 -0.00188 2.03323 R14 2.54006 -0.01288 0.00000 0.02744 0.02744 2.56749 R15 2.02430 -0.00041 0.00000 -0.00038 -0.00038 2.02392 R16 2.02709 0.00014 0.00000 -0.00032 -0.00032 2.02677 A1 2.12088 -0.02336 0.00000 0.00103 0.00103 2.12191 A2 2.05249 0.04237 0.00000 -0.03325 -0.03325 2.01924 A3 2.09543 -0.02206 0.00000 0.03367 0.03367 2.12909 A4 1.38408 0.00590 0.00000 -0.05278 -0.05302 1.33105 A5 1.80261 -0.00177 0.00000 -0.12706 -0.12653 1.67608 A6 2.04655 -0.00957 0.00000 0.03936 0.03931 2.08586 A7 2.16022 0.02037 0.00000 -0.04998 -0.05003 2.11019 A8 2.07482 -0.01046 0.00000 0.01163 0.01158 2.08640 A9 2.11705 0.00326 0.00000 -0.03390 -0.03600 2.08105 A10 2.12675 -0.00220 0.00000 0.01265 0.01056 2.13730 A11 2.03553 -0.00163 0.00000 0.01147 0.00933 2.04486 A12 2.03317 0.00549 0.00000 0.09776 0.09719 2.13035 A13 1.69922 0.04544 0.00000 -0.09018 -0.08830 1.61093 A14 2.09603 0.00303 0.00000 -0.03365 -0.03490 2.06114 A15 2.08996 -0.00520 0.00000 -0.01637 -0.01519 2.07477 A16 2.04547 -0.01066 0.00000 0.04137 0.04172 2.08719 A17 2.03886 -0.00094 0.00000 0.03191 0.03137 2.07023 A18 2.17600 0.00246 0.00000 -0.05224 -0.05275 2.12324 A19 2.06513 -0.00141 0.00000 0.01605 0.01555 2.08068 A20 2.12189 0.00073 0.00000 -0.00943 -0.01027 2.11161 A21 2.12104 -0.00030 0.00000 0.00594 0.00509 2.12613 A22 2.03849 -0.00059 0.00000 -0.00073 -0.00158 2.03692 D1 -1.66209 0.02243 0.00000 -0.00067 0.00170 -1.66039 D2 -1.23401 0.01548 0.00000 0.03879 0.03638 -1.19763 D3 1.66092 0.04357 0.00000 -0.01312 -0.01071 1.65021 D4 2.08901 0.03662 0.00000 0.02633 0.02396 2.11297 D5 3.07263 -0.00290 0.00000 0.07707 0.07702 -3.13353 D6 -0.13050 0.00324 0.00000 0.09700 0.09708 -0.03342 D7 0.10970 0.01819 0.00000 0.06821 0.06813 0.17783 D8 -3.09343 0.02433 0.00000 0.08814 0.08818 -3.00525 D9 0.32869 0.00525 0.00000 -0.11715 -0.11953 0.20916 D10 -1.91511 -0.02497 0.00000 -0.08489 -0.08431 -1.99942 D11 0.10853 0.00413 0.00000 0.09404 0.09391 0.20244 D12 -3.13053 -0.00297 0.00000 -0.02843 -0.02817 3.12448 D13 -3.09554 0.01042 0.00000 0.11514 0.11489 -2.98065 D14 -0.05142 0.00331 0.00000 -0.00733 -0.00720 -0.05861 D15 -1.17208 0.01554 0.00000 0.04590 0.04808 -1.12401 D16 1.88188 0.01701 0.00000 -0.01146 -0.00946 1.87243 D17 2.90697 -0.02505 0.00000 0.00182 0.00139 2.90836 D18 -0.32224 -0.02359 0.00000 -0.05553 -0.05614 -0.37839 D19 0.10478 0.01503 0.00000 0.03562 0.03414 0.13893 D20 -3.12443 0.01650 0.00000 -0.02174 -0.02339 3.13536 D21 0.08883 0.00270 0.00000 0.11742 0.11721 0.20604 D22 -3.11863 -0.00030 0.00000 0.03866 0.03855 -3.08008 D23 3.14158 0.00422 0.00000 0.05993 0.06004 -3.08156 D24 -0.06588 0.00121 0.00000 -0.01883 -0.01862 -0.08449 Item Value Threshold Converged? Maximum Force 0.061677 0.000450 NO RMS Force 0.017490 0.000300 NO Maximum Displacement 0.311998 0.001800 NO RMS Displacement 0.089340 0.001200 NO Predicted change in Energy=-9.398896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.079514 -0.600031 -0.205158 2 1 0 -4.127506 -1.575725 0.139555 3 1 0 -3.144847 -0.095641 -0.330194 4 6 0 -5.315398 0.080798 -0.292066 5 1 0 -5.337603 1.094402 -0.649491 6 6 0 -6.487069 -0.547512 0.026218 7 1 0 -6.453664 -1.504637 0.523261 8 1 0 -7.435975 -0.050946 -0.015975 9 6 0 -4.170085 -1.761631 -1.742297 10 1 0 -3.947416 -0.945366 -2.399605 11 1 0 -3.356360 -2.367188 -1.395882 12 6 0 -5.473441 -2.275048 -1.718583 13 1 0 -5.646637 -3.219079 -1.232322 14 6 0 -6.536416 -1.541717 -2.140795 15 1 0 -6.395982 -0.624861 -2.676262 16 1 0 -7.541071 -1.910868 -2.072255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.035909 0.000000 3 H 1.069414 1.837643 0.000000 4 C 1.413680 2.083614 2.178044 0.000000 5 H 2.156692 3.035869 2.515220 1.075006 0.000000 6 C 2.419218 2.576354 3.391411 1.367074 2.115120 7 H 2.643009 2.358663 3.696204 2.115186 3.062016 8 H 3.406335 3.646245 4.302850 2.142530 2.473122 9 C 1.928811 1.891492 2.412607 2.609493 3.273262 10 H 2.225377 2.622426 2.376681 2.714057 3.025916 11 H 2.250248 1.891731 2.518006 3.323984 4.057711 12 C 2.653144 2.398598 3.478476 2.758612 3.537598 13 H 3.220304 2.624961 4.102275 3.447172 4.363635 14 C 3.266471 3.317228 4.107573 2.746132 3.257340 15 H 3.387181 3.738844 4.044007 2.711089 2.860739 16 H 4.145687 4.081280 5.065236 3.476985 3.988882 6 7 8 9 10 6 C 0.000000 7 H 1.079007 0.000000 8 H 1.071812 1.835464 0.000000 9 C 3.157554 3.227000 4.070955 0.000000 10 H 3.534507 3.890657 4.318765 1.071413 0.000000 11 H 3.890363 3.744381 4.890028 1.071844 1.838038 12 C 2.656342 2.565197 3.420094 1.401034 2.135556 13 H 3.070427 2.583153 3.836444 2.136454 3.069149 14 C 2.384706 2.665600 2.747084 2.409707 2.669370 15 H 2.705120 3.318777 2.913433 2.668175 2.484902 16 H 2.715373 2.843270 2.774643 3.390382 3.735466 11 12 13 14 15 11 H 0.000000 12 C 2.143515 0.000000 13 H 2.449048 1.075937 0.000000 14 C 3.368835 1.358658 2.104893 0.000000 15 H 3.730198 2.119280 3.062099 1.071014 0.000000 16 H 4.263509 2.129038 2.450669 1.072521 1.824793 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 -1.307804 -0.883436 -0.124845 2 1 0 -0.894932 -1.044998 -1.061084 3 1 0 -1.864694 -1.643867 0.380391 4 6 0 -1.272304 0.451652 0.338587 5 1 0 -1.677357 0.687299 1.306079 6 6 0 -0.687099 1.437885 -0.405570 7 1 0 -0.417763 1.235152 -1.430565 8 1 0 -0.659643 2.460433 -0.085534 9 6 0 0.525010 -1.428471 0.128224 10 1 0 0.369927 -1.537467 1.182735 11 1 0 0.406040 -2.294749 -0.491662 12 6 0 1.281404 -0.344331 -0.335894 13 1 0 1.619365 -0.351488 -1.357350 14 6 0 1.453503 0.777030 0.411692 15 1 0 1.177809 0.797601 1.446410 16 1 0 1.984990 1.630108 0.037417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862372 3.9387846 2.4904054 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 232.0331917903 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.003621 -0.008529 -0.026480 Ang= -3.22 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=4724659. 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) = -231.585975564 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.022354073 -0.012746079 -0.049415222 2 1 0.010832520 -0.007479676 0.062600946 3 1 0.001966579 -0.001195385 0.005682989 4 6 -0.022902552 0.011819476 0.041674357 5 1 0.000138646 -0.000915937 -0.002525990 6 6 0.024526903 0.019588534 -0.001685730 7 1 -0.004449062 0.005857984 -0.002869227 8 1 -0.000267145 0.000510121 -0.000951079 9 6 0.016514817 0.038404897 0.010086499 10 1 0.004480316 -0.013577910 -0.017794164 11 1 0.003521819 -0.007216085 -0.018278815 12 6 -0.024202995 -0.012107803 -0.034647437 13 1 -0.000568636 0.000894425 0.000364420 14 6 0.013685121 -0.021090507 0.008924761 15 1 -0.000881550 0.000090051 -0.000023977 16 1 -0.000040707 -0.000836106 -0.001142332 ------------------------------------------------------------------- Cartesian Forces: Max 0.062600946 RMS 0.018320865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061235451 RMS 0.020125270 Search for a saddle point. Step number 5 out of a maximum of 72 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 --- -0.28623 -0.02012 -0.00081 0.01149 0.01879 Eigenvalues --- 0.01996 0.02162 0.02799 0.03203 0.04086 Eigenvalues --- 0.04341 0.05132 0.06047 0.08608 0.09167 Eigenvalues --- 0.11553 0.12155 0.12325 0.13297 0.14283 Eigenvalues --- 0.15419 0.16269 0.17498 0.19218 0.21954 Eigenvalues --- 0.23754 0.30846 0.35340 0.37934 0.39160 Eigenvalues --- 0.39337 0.39802 0.40082 0.40265 0.40328 Eigenvalues --- 0.40452 0.40708 0.43321 0.47635 0.55063 Eigenvalues --- 0.59143 1.94748 Eigenvectors required to have negative eigenvalues: D10 A5 D9 A12 R12 1 -0.45379 -0.28479 -0.27044 0.23663 0.23036 R7 D17 D4 D20 A2 1 -0.20413 -0.20101 0.19931 0.18539 0.18501 RFO step: Lambda0=3.266110967D-02 Lambda=-3.13165460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.16858151 RMS(Int)= 0.01623913 Iteration 2 RMS(Cart)= 0.04092890 RMS(Int)= 0.00316601 Iteration 3 RMS(Cart)= 0.00065515 RMS(Int)= 0.00314686 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00314686 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00314686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95759 0.02386 0.00000 0.00908 0.00908 1.96667 R2 2.02090 0.00049 0.00000 -0.00097 -0.00097 2.01993 R3 2.67147 0.01827 0.00000 -0.01867 -0.01867 2.65279 R4 3.57440 0.05524 0.00000 0.15652 0.15666 3.73106 R5 3.57485 0.00629 0.00000 0.00215 0.00067 3.57553 R6 2.03147 -0.00003 0.00000 0.00152 0.00152 2.03299 R7 2.58340 -0.03019 0.00000 0.01582 0.01582 2.59921 R8 2.03903 -0.00666 0.00000 -0.00499 -0.00499 2.03404 R9 2.02543 0.00051 0.00000 -0.00044 -0.00044 2.02499 R10 2.02468 0.00150 0.00000 0.00598 0.00598 2.03066 R11 2.02549 -0.01336 0.00000 0.01089 0.01321 2.03870 R12 2.64757 0.02283 0.00000 -0.02609 -0.02609 2.62148 R13 2.03323 -0.00053 0.00000 -0.00045 -0.00045 2.03278 R14 2.56749 -0.02418 0.00000 0.01772 0.01772 2.58521 R15 2.02392 -0.00003 0.00000 0.00097 0.00097 2.02489 R16 2.02677 0.00025 0.00000 -0.00077 -0.00077 2.02601 A1 2.12191 -0.03253 0.00000 0.08935 0.07847 2.20038 A2 2.01924 0.06124 0.00000 -0.06099 -0.06844 1.95080 A3 2.12909 -0.03206 0.00000 -0.06272 -0.06806 2.06103 A4 1.33105 0.02388 0.00000 0.01598 0.01799 1.34905 A5 1.67608 0.00645 0.00000 0.08887 0.08741 1.76348 A6 2.08586 -0.01494 0.00000 -0.01568 -0.01641 2.06945 A7 2.11019 0.02894 0.00000 0.02447 0.02373 2.13392 A8 2.08640 -0.01396 0.00000 -0.01137 -0.01211 2.07429 A9 2.08105 0.00626 0.00000 0.00182 0.00127 2.08232 A10 2.13730 -0.00359 0.00000 -0.01005 -0.01060 2.12671 A11 2.04486 -0.00245 0.00000 -0.00323 -0.00380 2.04106 A12 2.13035 -0.00228 0.00000 -0.14670 -0.14665 1.98370 A13 1.61093 0.04421 0.00000 0.11597 0.11604 1.72696 A14 2.06114 -0.00177 0.00000 0.01001 0.00508 2.06622 A15 2.07477 0.00495 0.00000 0.00855 0.00957 2.08434 A16 2.08719 -0.01611 0.00000 0.01639 0.01492 2.10211 A17 2.07023 -0.00896 0.00000 0.00025 -0.00047 2.06976 A18 2.12324 0.01932 0.00000 -0.00237 -0.00306 2.12019 A19 2.08068 -0.01006 0.00000 -0.00654 -0.00723 2.07346 A20 2.11161 0.00131 0.00000 -0.00453 -0.00489 2.10672 A21 2.12613 -0.00095 0.00000 -0.00027 -0.00064 2.12549 A22 2.03692 -0.00049 0.00000 -0.00133 -0.00171 2.03521 D1 -1.66039 0.01310 0.00000 -0.11016 -0.11006 -1.77045 D2 -1.19763 0.01424 0.00000 -0.17855 -0.18747 -1.38509 D3 1.65021 0.03747 0.00000 0.11923 0.12815 1.77836 D4 2.11297 0.03861 0.00000 0.05084 0.05074 2.16371 D5 -3.13353 -0.00931 0.00000 -0.15897 -0.15266 2.99700 D6 -0.03342 -0.00847 0.00000 -0.23178 -0.22534 -0.25876 D7 0.17783 0.01516 0.00000 0.05534 0.04890 0.22673 D8 -3.00525 0.01600 0.00000 -0.01747 -0.02378 -3.02903 D9 0.20916 -0.00958 0.00000 0.20407 0.19819 0.40734 D10 -1.99942 -0.05056 0.00000 0.17463 0.17748 -1.82195 D11 0.20244 -0.00047 0.00000 0.07200 0.07196 0.27440 D12 3.12448 0.00049 0.00000 0.00943 0.00952 3.13400 D13 -2.98065 0.00035 0.00000 -0.00092 -0.00101 -2.98167 D14 -0.05861 0.00130 0.00000 -0.06349 -0.06345 -0.12206 D15 -1.12401 0.00890 0.00000 -0.10261 -0.10222 -1.22622 D16 1.87243 0.01040 0.00000 -0.17238 -0.17204 1.70038 D17 2.90836 -0.02351 0.00000 -0.01014 -0.01078 2.89759 D18 -0.37839 -0.02202 0.00000 -0.07991 -0.08060 -0.45899 D19 0.13893 0.01527 0.00000 -0.11617 -0.11584 0.02308 D20 3.13536 0.01676 0.00000 -0.18594 -0.18567 2.94969 D21 0.20604 -0.00085 0.00000 0.04921 0.04908 0.25512 D22 -3.08008 -0.00196 0.00000 -0.00263 -0.00270 -3.08278 D23 -3.08156 0.00076 0.00000 -0.02042 -0.02035 -3.10191 D24 -0.08449 -0.00035 0.00000 -0.07226 -0.07212 -0.15662 Item Value Threshold Converged? Maximum Force 0.061235 0.000450 NO RMS Force 0.020125 0.000300 NO Maximum Displacement 0.455571 0.001800 NO RMS Displacement 0.179657 0.001200 NO Predicted change in Energy=-3.931861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.085525 -0.493927 -0.316163 2 1 0 -4.054019 -1.417196 0.163075 3 1 0 -3.250243 0.145437 -0.506083 4 6 0 -5.360265 0.089065 -0.239954 5 1 0 -5.483745 1.102343 -0.579650 6 6 0 -6.474878 -0.628109 0.127667 7 1 0 -6.351939 -1.584199 0.606564 8 1 0 -7.443783 -0.174699 0.190280 9 6 0 -4.169725 -1.920791 -1.742505 10 1 0 -3.821893 -1.156042 -2.412496 11 1 0 -3.437951 -2.531189 -1.236736 12 6 0 -5.501159 -2.308153 -1.782843 13 1 0 -5.788612 -3.215677 -1.281943 14 6 0 -6.479884 -1.457010 -2.217778 15 1 0 -6.229437 -0.562626 -2.752118 16 1 0 -7.515926 -1.732279 -2.201170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.040715 0.000000 3 H 1.068903 1.880333 0.000000 4 C 1.403798 2.034093 2.127486 0.000000 5 H 2.138345 2.990624 2.430970 1.075812 0.000000 6 C 2.433926 2.546462 3.376134 1.375444 2.115917 7 H 2.678945 2.346275 3.721578 2.121278 3.062413 8 H 3.411200 3.610407 4.263002 2.143763 2.462799 9 C 2.019277 1.974394 2.577496 2.777511 3.495457 10 H 2.214161 2.599163 2.378033 2.938847 3.349833 11 H 2.327497 1.892086 2.780902 3.399206 4.221326 12 C 2.728843 2.583528 3.566069 2.854297 3.616553 13 H 3.352784 2.886421 4.282799 3.491496 4.385368 14 C 3.205716 3.399245 3.991029 2.748760 3.197818 15 H 3.245759 3.736453 3.797581 2.736993 2.836864 16 H 4.105413 4.204014 4.959354 3.436646 3.846319 6 7 8 9 10 6 C 0.000000 7 H 1.076366 0.000000 8 H 1.071578 1.830876 0.000000 9 C 3.237638 3.223891 4.183773 0.000000 10 H 3.710723 3.962218 4.566789 1.074577 0.000000 11 H 3.834870 3.575733 4.861698 1.078833 1.849555 12 C 2.724100 2.637651 3.495515 1.387226 2.131609 13 H 3.025470 2.558420 3.762257 2.123593 3.064022 14 C 2.487612 2.830098 2.893470 2.403708 2.682054 15 H 2.890967 3.512743 3.206686 2.665773 2.502749 16 H 2.779650 3.043052 2.854872 3.382746 3.744675 11 12 13 14 15 11 H 0.000000 12 C 2.145881 0.000000 13 H 2.448709 1.075700 0.000000 14 C 3.371892 1.368033 2.108685 0.000000 15 H 3.736846 2.125264 3.065032 1.071525 0.000000 16 H 4.265943 2.136799 2.455414 1.072116 1.823921 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 -0.928043 -1.268850 0.019490 2 1 0 -0.630904 -1.345225 -0.974977 3 1 0 -1.226527 -2.077888 0.651089 4 6 0 -1.401825 0.016996 0.324088 5 1 0 -1.862858 0.181896 1.282018 6 6 0 -1.180133 1.095550 -0.500180 7 1 0 -0.858946 0.926978 -1.513584 8 1 0 -1.550766 2.072982 -0.264517 9 6 0 1.088130 -1.164421 -0.020794 10 1 0 1.042454 -1.463323 1.010364 11 1 0 1.156478 -1.932810 -0.774975 12 6 0 1.371702 0.156536 -0.335523 13 1 0 1.638836 0.398259 -1.349101 14 6 0 1.082454 1.175174 0.530632 15 1 0 0.848094 0.971439 1.556172 16 1 0 1.250426 2.201786 0.271235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706768 3.6642090 2.4330603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3298291766 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= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983967 -0.006830 -0.002080 -0.178210 Ang= -20.55 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=4724520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.580485912 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0014 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 -0.029450953 -0.017031371 -0.019292288 2 1 0.024182623 -0.000484740 0.046720707 3 1 0.008130025 -0.009291727 0.001910744 4 6 -0.028586373 0.004399656 0.018572448 5 1 -0.001836563 -0.000512728 -0.001345165 6 6 0.027759825 0.025917329 -0.006339486 7 1 -0.004218817 0.000741190 -0.005743268 8 1 -0.000729512 0.000237011 -0.001478326 9 6 0.023431834 0.046134322 0.011890464 10 1 0.004882072 -0.016779220 -0.014506482 11 1 -0.000099019 -0.005469258 -0.019423510 12 6 -0.033640517 -0.000368371 -0.022394927 13 1 -0.000716780 0.000407884 -0.001179120 14 6 0.011368913 -0.029289890 0.010338533 15 1 -0.000544723 0.002461796 0.003331373 16 1 0.000067966 -0.001071882 -0.001061697 ------------------------------------------------------------------- Cartesian Forces: Max 0.046720707 RMS 0.016874603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064157649 RMS 0.016630913 Search for a saddle point. Step number 6 out of a maximum of 72 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 --- -0.24371 -0.02066 0.01075 0.01300 0.01962 Eigenvalues --- 0.02076 0.02145 0.02797 0.03198 0.04132 Eigenvalues --- 0.04320 0.05150 0.07438 0.08615 0.09357 Eigenvalues --- 0.11563 0.12184 0.12327 0.13351 0.14145 Eigenvalues --- 0.15340 0.16224 0.17663 0.19378 0.22152 Eigenvalues --- 0.23514 0.31408 0.35488 0.37934 0.39164 Eigenvalues --- 0.39343 0.39867 0.40090 0.40264 0.40328 Eigenvalues --- 0.40456 0.40796 0.43409 0.47734 0.55065 Eigenvalues --- 0.59290 1.96048 Eigenvectors required to have negative eigenvalues: D10 A5 D4 D6 D18 1 -0.39998 -0.26967 0.26352 -0.25622 -0.22503 D17 R12 D9 A12 D5 1 -0.22237 0.21672 -0.20276 0.19437 -0.19128 RFO step: Lambda0=3.112048800D-02 Lambda=-3.66801231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.09826260 RMS(Int)= 0.01534803 Iteration 2 RMS(Cart)= 0.05668578 RMS(Int)= 0.00425930 Iteration 3 RMS(Cart)= 0.00144744 RMS(Int)= 0.00418378 Iteration 4 RMS(Cart)= 0.00000730 RMS(Int)= 0.00418378 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00418378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96667 0.01115 0.00000 -0.00087 -0.00087 1.96579 R2 2.01993 0.00046 0.00000 0.00524 0.00524 2.02517 R3 2.65279 0.01989 0.00000 0.00677 0.00677 2.65956 R4 3.73106 0.02655 0.00000 0.00241 -0.00219 3.72888 R5 3.57553 0.00841 0.00000 -0.08986 -0.08758 3.48795 R6 2.03299 0.00015 0.00000 -0.00055 -0.00055 2.03244 R7 2.59921 -0.03613 0.00000 -0.03150 -0.03150 2.56771 R8 2.03404 -0.00370 0.00000 0.00353 0.00353 2.03756 R9 2.02499 0.00067 0.00000 0.00106 0.00106 2.02605 R10 2.03066 -0.00132 0.00000 -0.00596 -0.00596 2.02470 R11 2.03870 -0.00978 0.00000 0.00030 0.00479 2.04349 R12 2.62148 0.03062 0.00000 0.02573 0.02573 2.64721 R13 2.03278 -0.00070 0.00000 0.00183 0.00183 2.03461 R14 2.58521 -0.02916 0.00000 -0.03281 -0.03281 2.55240 R15 2.02489 0.00027 0.00000 -0.00015 -0.00015 2.02474 R16 2.02601 0.00019 0.00000 0.00036 0.00036 2.02636 A1 2.20038 -0.04252 0.00000 -0.13486 -0.14076 2.05962 A2 1.95080 0.06416 0.00000 0.10982 0.10566 2.05646 A3 2.06103 -0.02239 0.00000 0.08252 0.08033 2.14136 A4 1.34905 -0.00199 0.00000 -0.01182 -0.00039 1.34866 A5 1.76348 -0.01244 0.00000 0.11516 0.10472 1.86820 A6 2.06945 -0.00916 0.00000 0.00640 0.00636 2.07580 A7 2.13392 0.02195 0.00000 -0.00717 -0.00721 2.12672 A8 2.07429 -0.01299 0.00000 -0.00089 -0.00093 2.07336 A9 2.08232 0.00589 0.00000 0.01156 0.01147 2.09379 A10 2.12671 -0.00249 0.00000 0.00347 0.00339 2.13009 A11 2.04106 -0.00189 0.00000 -0.00950 -0.00959 2.03147 A12 1.98370 0.00356 0.00000 -0.05425 -0.05505 1.92865 A13 1.72696 0.01961 0.00000 0.11225 0.11281 1.83977 A14 2.06622 -0.00258 0.00000 0.03750 0.03365 2.09986 A15 2.08434 0.01094 0.00000 0.01316 0.01260 2.09694 A16 2.10211 -0.01544 0.00000 -0.06087 -0.05677 2.04534 A17 2.06976 -0.01080 0.00000 -0.02716 -0.02717 2.04259 A18 2.12019 0.02542 0.00000 0.05461 0.05461 2.17479 A19 2.07346 -0.01409 0.00000 -0.02566 -0.02567 2.04779 A20 2.10672 0.00165 0.00000 0.01453 0.01443 2.12115 A21 2.12549 -0.00120 0.00000 -0.00683 -0.00693 2.11856 A22 2.03521 -0.00006 0.00000 -0.00339 -0.00349 2.03172 D1 -1.77045 0.00724 0.00000 0.12145 0.12387 -1.64657 D2 -1.38509 0.00973 0.00000 -0.00805 -0.02321 -1.40830 D3 1.77836 0.01096 0.00000 -0.06338 -0.04822 1.73013 D4 2.16371 0.01345 0.00000 -0.19288 -0.19530 1.96841 D5 2.99700 -0.00726 0.00000 -0.02254 -0.01603 2.98097 D6 -0.25876 -0.01022 0.00000 -0.03952 -0.03304 -0.29181 D7 0.22673 0.00350 0.00000 -0.13400 -0.14047 0.08626 D8 -3.02903 0.00055 0.00000 -0.15098 -0.15749 3.09667 D9 0.40734 -0.01157 0.00000 0.29484 0.29087 0.69821 D10 -1.82195 -0.04005 0.00000 0.23215 0.22954 -1.59241 D11 0.27440 -0.00314 0.00000 -0.02968 -0.02971 0.24469 D12 3.13400 0.00285 0.00000 -0.00810 -0.00811 3.12589 D13 -2.98167 -0.00586 0.00000 -0.04625 -0.04624 -3.02791 D14 -0.12206 0.00014 0.00000 -0.02467 -0.02464 -0.14671 D15 -1.22622 0.00482 0.00000 -0.06878 -0.06503 -1.29126 D16 1.70038 0.00577 0.00000 -0.06261 -0.05888 1.64151 D17 2.89759 -0.02128 0.00000 -0.09471 -0.09549 2.80210 D18 -0.45899 -0.02032 0.00000 -0.08855 -0.08933 -0.54832 D19 0.02308 0.00941 0.00000 -0.05681 -0.05977 -0.03669 D20 2.94969 0.01037 0.00000 -0.05065 -0.05361 2.89608 D21 0.25512 -0.00424 0.00000 -0.04975 -0.04977 0.20535 D22 -3.08278 -0.00187 0.00000 -0.02352 -0.02351 -3.10630 D23 -3.10191 -0.00288 0.00000 -0.04373 -0.04373 3.13755 D24 -0.15662 -0.00051 0.00000 -0.01749 -0.01748 -0.17410 Item Value Threshold Converged? Maximum Force 0.064158 0.000450 NO RMS Force 0.016631 0.000300 NO Maximum Displacement 0.320234 0.001800 NO RMS Displacement 0.113363 0.001200 NO Predicted change in Energy=-7.574031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.098345 -0.443326 -0.325934 2 1 0 -3.896954 -1.331314 0.177103 3 1 0 -3.267684 0.136557 -0.675543 4 6 0 -5.407280 0.069038 -0.256005 5 1 0 -5.601321 1.054977 -0.639432 6 6 0 -6.456862 -0.696925 0.141420 7 1 0 -6.279657 -1.644096 0.625205 8 1 0 -7.452873 -0.305992 0.209370 9 6 0 -4.160600 -1.935434 -1.682789 10 1 0 -3.710051 -1.246492 -2.368585 11 1 0 -3.545366 -2.611564 -1.105125 12 6 0 -5.524043 -2.240112 -1.785507 13 1 0 -5.860070 -3.146217 -1.310875 14 6 0 -6.470459 -1.383190 -2.226299 15 1 0 -6.211548 -0.460274 -2.705037 16 1 0 -7.505869 -1.660687 -2.253818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.040254 0.000000 3 H 1.071675 1.810423 0.000000 4 C 1.407379 2.104674 2.181385 0.000000 5 H 2.145257 3.044007 2.508118 1.075520 0.000000 6 C 2.417712 2.637585 3.396023 1.358774 2.100200 7 H 2.665452 2.444566 3.732914 2.114805 3.056868 8 H 3.399746 3.700931 4.300550 2.131121 2.449683 9 C 2.017750 1.973237 2.470827 2.758229 3.479486 10 H 2.228962 2.553948 2.230449 3.012341 3.444362 11 H 2.369426 1.845741 2.795321 3.372440 4.229343 12 C 2.718714 2.706505 3.460019 2.772216 3.489566 13 H 3.373338 3.059702 4.230924 3.414036 4.262373 14 C 3.181455 3.521641 3.869398 2.668591 3.036150 15 H 3.182145 3.797735 3.625105 2.631498 2.633456 16 H 4.099990 4.363729 4.866543 3.374505 3.688953 6 7 8 9 10 6 C 0.000000 7 H 1.078232 0.000000 8 H 1.072140 1.827534 0.000000 9 C 3.183467 3.146763 4.132119 0.000000 10 H 3.761265 3.965317 4.641025 1.071425 0.000000 11 H 3.700881 3.377333 4.723576 1.081369 1.867317 12 C 2.639057 2.595712 3.382416 1.400842 2.148913 13 H 2.909357 2.486128 3.593751 2.119556 3.057824 14 C 2.465206 2.869766 2.838658 2.436355 2.767450 15 H 2.866793 3.535052 3.171508 2.725340 2.643639 16 H 2.786829 3.129320 2.811637 3.404759 3.820073 11 12 13 14 15 11 H 0.000000 12 C 2.125102 0.000000 13 H 2.384542 1.076669 0.000000 14 C 3.364832 1.350671 2.078182 0.000000 15 H 3.781044 2.118023 3.046558 1.071447 0.000000 16 H 4.231931 2.117234 2.409272 1.072304 1.822047 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 -0.949176 -1.255958 0.085152 2 1 0 -0.706332 -1.513379 -0.893056 3 1 0 -1.083792 -2.047325 0.795156 4 6 0 -1.362504 0.066290 0.333214 5 1 0 -1.759520 0.314384 1.301496 6 6 0 -1.137337 1.067072 -0.557856 7 1 0 -0.840167 0.832511 -1.567437 8 1 0 -1.463321 2.072563 -0.378392 9 6 0 1.060694 -1.185315 -0.078403 10 1 0 1.093131 -1.577456 0.918154 11 1 0 1.107819 -1.851513 -0.928885 12 6 0 1.331956 0.169259 -0.310577 13 1 0 1.603117 0.448961 -1.314298 14 6 0 1.058357 1.166309 0.558531 15 1 0 0.777997 0.964400 1.572744 16 1 0 1.259118 2.190912 0.314156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246843 3.7793867 2.5075228 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 230.5920039378 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= 8.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005215 -0.002743 0.003467 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724644. 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) = -231.578590616 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.011876865 -0.026026276 -0.033470367 2 1 0.013677499 0.003285337 0.047863272 3 1 -0.000773335 0.003219448 0.006328988 4 6 -0.010968031 0.010497258 0.025858134 5 1 0.000238637 -0.000645933 -0.000532804 6 6 0.014212843 0.024727428 0.002665588 7 1 -0.003637948 0.001385998 -0.006562642 8 1 -0.000390056 0.000322288 -0.001809956 9 6 0.003817937 0.039682227 0.015150770 10 1 0.005279469 -0.016218922 -0.012873910 11 1 0.003390584 -0.002497069 -0.020984923 12 6 -0.017425993 -0.016747164 -0.022781066 13 1 0.000038726 -0.000381301 -0.001832228 14 6 0.004993290 -0.021940940 0.001192369 15 1 -0.000403026 0.001751893 0.002077978 16 1 -0.000173730 -0.000414270 -0.000289201 ------------------------------------------------------------------- Cartesian Forces: Max 0.047863272 RMS 0.014871986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056191015 RMS 0.019572138 Search for a saddle point. Step number 7 out of a maximum of 72 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 --- -0.20349 -0.01869 0.01055 0.01261 0.01829 Eigenvalues --- 0.02099 0.02136 0.02818 0.03191 0.04129 Eigenvalues --- 0.04308 0.05148 0.07800 0.08666 0.09366 Eigenvalues --- 0.11565 0.12227 0.12325 0.13442 0.14935 Eigenvalues --- 0.15317 0.16227 0.18247 0.19500 0.21918 Eigenvalues --- 0.23366 0.31851 0.35185 0.37835 0.39163 Eigenvalues --- 0.39339 0.39860 0.40075 0.40253 0.40329 Eigenvalues --- 0.40453 0.40705 0.43690 0.47814 0.55066 Eigenvalues --- 0.59399 1.98424 Eigenvectors required to have negative eigenvalues: D6 D17 D18 D10 D5 1 -0.32329 -0.31106 -0.30952 -0.26077 -0.24394 R12 A5 R7 A4 A18 1 0.23508 -0.23180 -0.20570 -0.20434 0.17430 RFO step: Lambda0=3.765529733D-02 Lambda=-2.61930155D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.18183429 RMS(Int)= 0.02052676 Iteration 2 RMS(Cart)= 0.07096078 RMS(Int)= 0.00472290 Iteration 3 RMS(Cart)= 0.00286025 RMS(Int)= 0.00454780 Iteration 4 RMS(Cart)= 0.00002260 RMS(Int)= 0.00454780 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00454780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96579 0.01770 0.00000 0.02208 0.02208 1.98787 R2 2.02517 -0.00092 0.00000 0.00051 0.00051 2.02568 R3 2.65956 0.01469 0.00000 -0.03741 -0.03741 2.62215 R4 3.72888 0.04617 0.00000 -0.00633 -0.01380 3.71508 R5 3.48795 0.00263 0.00000 0.15451 0.15894 3.64689 R6 2.03244 -0.00045 0.00000 -0.00040 -0.00040 2.03204 R7 2.56771 -0.02444 0.00000 0.02611 0.02611 2.59382 R8 2.03756 -0.00476 0.00000 -0.00084 -0.00084 2.03673 R9 2.02605 0.00037 0.00000 -0.00066 -0.00066 2.02539 R10 2.02470 0.00003 0.00000 0.00043 0.00043 2.02513 R11 2.04349 -0.01758 0.00000 -0.01687 -0.01116 2.03233 R12 2.64721 0.02242 0.00000 -0.03923 -0.03923 2.60798 R13 2.03461 -0.00050 0.00000 -0.00266 -0.00266 2.03195 R14 2.55240 -0.01714 0.00000 0.02267 0.02267 2.57507 R15 2.02474 0.00048 0.00000 -0.00035 -0.00035 2.02440 R16 2.02636 0.00028 0.00000 -0.00023 -0.00023 2.02613 A1 2.05962 -0.02614 0.00000 -0.00398 -0.00681 2.05281 A2 2.05646 0.05619 0.00000 0.01173 0.00896 2.06542 A3 2.14136 -0.03438 0.00000 0.02137 0.01867 2.16003 A4 1.34866 0.02733 0.00000 0.09760 0.11235 1.46101 A5 1.86820 0.01309 0.00000 0.00323 -0.01008 1.85812 A6 2.07580 -0.01497 0.00000 -0.00131 -0.00131 2.07450 A7 2.12672 0.02998 0.00000 -0.00345 -0.00345 2.12327 A8 2.07336 -0.01472 0.00000 0.00500 0.00500 2.07836 A9 2.09379 0.00486 0.00000 -0.00932 -0.01006 2.08374 A10 2.13009 -0.00243 0.00000 -0.00912 -0.00985 2.12024 A11 2.03147 -0.00102 0.00000 0.00300 0.00223 2.03370 A12 1.92865 -0.01126 0.00000 0.00445 0.00053 1.92918 A13 1.83977 0.05355 0.00000 -0.19022 -0.18822 1.65155 A14 2.09986 -0.00253 0.00000 -0.04588 -0.04825 2.05161 A15 2.09694 0.00579 0.00000 0.02489 0.01762 2.11456 A16 2.04534 -0.01459 0.00000 0.06084 0.06061 2.10595 A17 2.04259 -0.00948 0.00000 0.02955 0.02947 2.07206 A18 2.17479 0.02076 0.00000 -0.05033 -0.05039 2.12440 A19 2.04779 -0.01045 0.00000 0.01724 0.01719 2.06499 A20 2.12115 0.00098 0.00000 -0.01387 -0.01489 2.10626 A21 2.11856 -0.00058 0.00000 0.00255 0.00152 2.12008 A22 2.03172 -0.00012 0.00000 -0.00069 -0.00175 2.02997 D1 -1.64657 0.00577 0.00000 -0.00183 0.00854 -1.63803 D2 -1.40830 0.01198 0.00000 0.17937 0.16808 -1.24022 D3 1.73013 0.02998 0.00000 -0.13551 -0.12422 1.60591 D4 1.96841 0.03619 0.00000 0.04569 0.03532 2.00373 D5 2.98097 -0.01281 0.00000 0.21675 0.21731 -3.08490 D6 -0.29181 -0.01144 0.00000 0.21932 0.21988 -0.07193 D7 0.08626 0.01060 0.00000 0.08010 0.07954 0.16580 D8 3.09667 0.01198 0.00000 0.08267 0.08211 -3.10441 D9 0.69821 -0.01432 0.00000 -0.31658 -0.31297 0.38524 D10 -1.59241 -0.05345 0.00000 -0.21079 -0.21751 -1.80992 D11 0.24469 -0.00540 0.00000 0.10648 0.10638 0.35107 D12 3.12589 0.00089 0.00000 0.03604 0.03614 -3.12115 D13 -3.02791 -0.00405 0.00000 0.10859 0.10849 -2.91942 D14 -0.14671 0.00224 0.00000 0.03815 0.03825 -0.10846 D15 -1.29126 0.00987 0.00000 0.04596 0.05240 -1.23886 D16 1.64151 0.01310 0.00000 0.02853 0.03490 1.67641 D17 2.80210 -0.02766 0.00000 0.19411 0.19326 2.99537 D18 -0.54832 -0.02443 0.00000 0.17668 0.17576 -0.37256 D19 -0.03669 0.01355 0.00000 0.05912 0.05363 0.01694 D20 2.89608 0.01677 0.00000 0.04169 0.03613 2.93221 D21 0.20535 -0.00397 0.00000 0.10402 0.10385 0.30920 D22 -3.10630 -0.00201 0.00000 0.01773 0.01778 -3.08852 D23 3.13755 -0.00062 0.00000 0.08785 0.08780 -3.05783 D24 -0.17410 0.00135 0.00000 0.00156 0.00173 -0.17237 Item Value Threshold Converged? Maximum Force 0.056191 0.000450 NO RMS Force 0.019572 0.000300 NO Maximum Displacement 0.592783 0.001800 NO RMS Displacement 0.212995 0.001200 NO Predicted change in Energy= 1.857971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.101027 -0.490471 -0.213866 2 1 0 -4.033064 -1.486627 0.117234 3 1 0 -3.185360 0.041467 -0.380176 4 6 0 -5.357165 0.094068 -0.290088 5 1 0 -5.441842 1.093657 -0.677308 6 6 0 -6.500394 -0.618401 -0.026622 7 1 0 -6.436081 -1.528245 0.547553 8 1 0 -7.470331 -0.169047 -0.104317 9 6 0 -4.157586 -1.904790 -1.799675 10 1 0 -3.859619 -1.060575 -2.388703 11 1 0 -3.379971 -2.516686 -1.378349 12 6 0 -5.477242 -2.304407 -1.740954 13 1 0 -5.714950 -3.231984 -1.251787 14 6 0 -6.497585 -1.453718 -2.044426 15 1 0 -6.313979 -0.555791 -2.599063 16 1 0 -7.522786 -1.753501 -1.951304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.051938 0.000000 3 H 1.071943 1.816890 0.000000 4 C 1.387580 2.101844 2.174309 0.000000 5 H 2.126506 3.045294 2.507409 1.075309 0.000000 6 C 2.410061 2.619585 3.398511 1.372589 2.115436 7 H 2.666311 2.441597 3.727179 2.120755 3.059929 8 H 3.386373 3.687804 4.298999 2.137571 2.457134 9 C 2.125626 1.965936 2.597714 2.777278 3.449595 10 H 2.261241 2.547807 2.388159 2.824894 3.173801 11 H 2.445708 1.929850 2.752884 3.451035 4.216319 12 C 2.741593 2.491440 3.550713 2.805729 3.560819 13 H 3.346330 2.783743 4.227767 3.480733 4.372161 14 C 3.165799 3.278371 3.997016 2.602672 3.077779 15 H 3.254318 3.667055 3.881808 2.582475 2.678515 16 H 4.040096 4.065493 4.950113 3.295917 3.749627 6 7 8 9 10 6 C 0.000000 7 H 1.077789 0.000000 8 H 1.071789 1.828120 0.000000 9 C 3.207376 3.292842 4.106254 0.000000 10 H 3.570523 3.934269 4.364685 1.071651 0.000000 11 H 3.894572 3.745120 4.885244 1.075461 1.836065 12 C 2.613119 2.599821 3.348245 1.380085 2.140887 13 H 2.991449 2.580772 3.712093 2.118256 3.074060 14 C 2.183871 2.593779 2.522030 2.395613 2.689228 15 H 2.579946 3.295720 2.776775 2.666242 2.514545 16 H 2.457262 2.734219 2.434051 3.372010 3.753699 11 12 13 14 15 11 H 0.000000 12 C 2.138946 0.000000 13 H 2.445362 1.075263 0.000000 14 C 3.360517 1.362669 2.098339 0.000000 15 H 3.734120 2.119938 3.055487 1.071264 0.000000 16 H 4.251311 2.128849 2.437932 1.072184 1.820801 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 -0.832929 -1.370738 -0.096835 2 1 0 -0.318904 -1.420966 -1.013257 3 1 0 -0.991531 -2.287904 0.434874 4 6 0 -1.370821 -0.151790 0.290742 5 1 0 -1.851859 -0.078128 1.249629 6 6 0 -1.174964 0.989120 -0.446799 7 1 0 -0.887520 0.906714 -1.482276 8 1 0 -1.576199 1.932837 -0.135125 9 6 0 1.256455 -1.030920 0.096253 10 1 0 1.073678 -1.301502 1.116946 11 1 0 1.520995 -1.817973 -0.587255 12 6 0 1.338455 0.292054 -0.287999 13 1 0 1.656883 0.520501 -1.289301 14 6 0 0.789135 1.290472 0.459180 15 1 0 0.529297 1.125617 1.485295 16 1 0 0.813177 2.311623 0.133216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6065486 3.9390582 2.4937641 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 232.0850854069 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997737 -0.005101 0.025062 -0.062184 Ang= -7.71 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=4724674. 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) = -231.581381536 A.U. after 14 cycles NFock= 14 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 -0.021590448 -0.001080859 -0.009399504 2 1 0.007103256 0.003851830 0.042271892 3 1 -0.001842728 0.001209858 -0.000929293 4 6 0.024538924 0.015910510 0.024940817 5 1 -0.000485558 -0.000015969 -0.000371822 6 6 -0.002457315 -0.002340626 -0.021227357 7 1 -0.003235602 0.003298779 -0.003883694 8 1 0.000006128 0.003137761 0.005277284 9 6 -0.005506719 0.011373859 -0.004042462 10 1 0.001954276 -0.010744971 -0.012452992 11 1 0.000217663 -0.003687834 -0.012996020 12 6 0.019580020 -0.021044403 -0.019901118 13 1 0.000428927 0.000075098 0.000350396 14 6 -0.017101835 0.004462761 0.022037353 15 1 -0.001266906 -0.000289191 -0.001221870 16 1 -0.000342082 -0.004116605 -0.008451611 ------------------------------------------------------------------- Cartesian Forces: Max 0.042271892 RMS 0.012224300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061523016 RMS 0.016830631 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15378 -0.08551 -0.00863 0.01254 0.01720 Eigenvalues --- 0.02074 0.02488 0.02818 0.03129 0.03921 Eigenvalues --- 0.04457 0.05227 0.05497 0.08755 0.09518 Eigenvalues --- 0.11618 0.12242 0.12356 0.13316 0.14747 Eigenvalues --- 0.15361 0.16234 0.17740 0.19583 0.21258 Eigenvalues --- 0.23248 0.33623 0.36727 0.38159 0.39151 Eigenvalues --- 0.39378 0.39744 0.40063 0.40223 0.40342 Eigenvalues --- 0.40446 0.40755 0.43740 0.47766 0.55199 Eigenvalues --- 0.59484 1.98859 Eigenvectors required to have negative eigenvalues: A4 D17 A5 D18 D6 1 0.29979 0.28476 0.28029 0.26765 0.26059 R12 D3 R7 D5 R14 1 -0.25611 -0.23817 0.22917 0.21186 0.20326 RFO step: Lambda0=4.718193589D-03 Lambda=-1.42515967D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.23207992 RMS(Int)= 0.01472801 Iteration 2 RMS(Cart)= 0.05420968 RMS(Int)= 0.00102979 Iteration 3 RMS(Cart)= 0.00107202 RMS(Int)= 0.00092677 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00092677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98787 0.02114 0.00000 0.01963 0.01963 2.00750 R2 2.02568 -0.00083 0.00000 0.00433 0.00433 2.03001 R3 2.62215 -0.00847 0.00000 -0.03168 -0.03168 2.59046 R4 3.71508 0.03414 0.00000 0.08164 0.08138 3.79646 R5 3.64689 0.01126 0.00000 0.09866 0.09911 3.74600 R6 2.03204 0.00016 0.00000 0.00083 0.00083 2.03287 R7 2.59382 -0.00120 0.00000 -0.00991 -0.00991 2.58391 R8 2.03673 -0.00505 0.00000 -0.00659 -0.00659 2.03013 R9 2.02539 0.00093 0.00000 0.00029 0.00029 2.02568 R10 2.02513 -0.00108 0.00000 -0.00316 -0.00316 2.02197 R11 2.03233 -0.01051 0.00000 -0.00237 -0.00274 2.02959 R12 2.60798 0.00451 0.00000 0.01038 0.01038 2.61836 R13 2.03195 0.00000 0.00000 0.00015 0.00015 2.03210 R14 2.57507 0.01129 0.00000 0.00934 0.00934 2.58441 R15 2.02440 0.00017 0.00000 0.00067 0.00067 2.02506 R16 2.02613 0.00074 0.00000 0.00082 0.00082 2.02696 A1 2.05281 -0.02962 0.00000 -0.12784 -0.13017 1.92264 A2 2.06542 0.06152 0.00000 0.14866 0.14630 2.21173 A3 2.16003 -0.03259 0.00000 -0.00893 -0.01133 2.14870 A4 1.46101 0.03443 0.00000 0.11923 0.11919 1.58020 A5 1.85812 0.01137 0.00000 0.08396 0.08377 1.94189 A6 2.07450 -0.01016 0.00000 -0.02240 -0.02276 2.05174 A7 2.12327 0.02250 0.00000 0.03466 0.03430 2.15757 A8 2.07836 -0.01308 0.00000 -0.01807 -0.01844 2.05993 A9 2.08374 0.00481 0.00000 -0.00221 -0.00251 2.08123 A10 2.12024 -0.00416 0.00000 -0.01321 -0.01351 2.10673 A11 2.03370 -0.00162 0.00000 0.00300 0.00268 2.03638 A12 1.92918 0.00147 0.00000 -0.01063 -0.01154 1.91764 A13 1.65155 0.01393 0.00000 0.02082 0.02075 1.67230 A14 2.05161 -0.01018 0.00000 -0.02847 -0.02847 2.02314 A15 2.11456 0.01786 0.00000 0.04623 0.04586 2.16043 A16 2.10595 -0.01022 0.00000 -0.02470 -0.02529 2.08066 A17 2.07206 -0.01373 0.00000 -0.02687 -0.02691 2.04515 A18 2.12440 0.02899 0.00000 0.05436 0.05433 2.17872 A19 2.06499 -0.01516 0.00000 -0.03227 -0.03230 2.03268 A20 2.10626 0.00151 0.00000 -0.00218 -0.00333 2.10293 A21 2.12008 -0.00268 0.00000 -0.01380 -0.01495 2.10514 A22 2.02997 -0.00075 0.00000 -0.00321 -0.00442 2.02555 D1 -1.63803 -0.01198 0.00000 0.01357 0.01099 -1.62704 D2 -1.24022 0.00245 0.00000 0.03192 0.03065 -1.20957 D3 1.60591 -0.00275 0.00000 -0.10917 -0.10790 1.49801 D4 2.00373 0.01167 0.00000 -0.09082 -0.08824 1.91549 D5 -3.08490 -0.01169 0.00000 0.04080 0.04246 -3.04244 D6 -0.07193 -0.01937 0.00000 -0.01328 -0.01154 -0.08347 D7 0.16580 -0.00254 0.00000 -0.08344 -0.08519 0.08062 D8 -3.10441 -0.01022 0.00000 -0.13752 -0.13919 3.03959 D9 0.38524 -0.02755 0.00000 -0.01660 -0.01658 0.36866 D10 -1.80992 -0.05552 0.00000 -0.07574 -0.07523 -1.88515 D11 0.35107 0.00253 0.00000 0.06491 0.06487 0.41594 D12 -3.12115 -0.00116 0.00000 0.02175 0.02181 -3.09935 D13 -2.91942 -0.00496 0.00000 0.01041 0.01035 -2.90907 D14 -0.10846 -0.00864 0.00000 -0.03275 -0.03271 -0.14117 D15 -1.23886 0.00274 0.00000 -0.02123 -0.02056 -1.25941 D16 1.67641 0.00116 0.00000 -0.05024 -0.04958 1.62683 D17 2.99537 -0.01637 0.00000 -0.04184 -0.04219 2.95318 D18 -0.37256 -0.01795 0.00000 -0.07085 -0.07121 -0.44376 D19 0.01694 0.00321 0.00000 0.01166 0.01135 0.02829 D20 2.93221 0.00163 0.00000 -0.01735 -0.01767 2.91453 D21 0.30920 0.00184 0.00000 0.07083 0.07065 0.37985 D22 -3.08852 -0.00727 0.00000 -0.01949 -0.01933 -3.10785 D23 -3.05783 0.00042 0.00000 0.04255 0.04239 -3.01545 D24 -0.17237 -0.00870 0.00000 -0.04777 -0.04759 -0.21996 Item Value Threshold Converged? Maximum Force 0.061523 0.000450 NO RMS Force 0.016831 0.000300 NO Maximum Displacement 0.835759 0.001800 NO RMS Displacement 0.269645 0.001200 NO Predicted change in Energy=-4.137349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.100453 -0.493794 -0.060514 2 1 0 -4.000289 -1.540204 0.092882 3 1 0 -3.131935 -0.039756 -0.159531 4 6 0 -5.271478 0.213539 -0.147197 5 1 0 -5.204893 1.257463 -0.398242 6 6 0 -6.509261 -0.367363 -0.138081 7 1 0 -6.631521 -1.335221 0.311836 8 1 0 -7.394073 0.227831 -0.247236 9 6 0 -4.174471 -1.865548 -1.881935 10 1 0 -3.935669 -0.972180 -2.420193 11 1 0 -3.337640 -2.446087 -1.541063 12 6 0 -5.446099 -2.412583 -1.822483 13 1 0 -5.537151 -3.399736 -1.405834 14 6 0 -6.607652 -1.708123 -1.980243 15 1 0 -6.607622 -0.767525 -2.493701 16 1 0 -7.558773 -2.195765 -1.890315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062326 0.000000 3 H 1.074236 1.751883 0.000000 4 C 1.370814 2.179259 2.154520 0.000000 5 H 2.097796 3.085322 2.457014 1.075748 0.000000 6 C 2.413370 2.779180 3.393247 1.367347 2.099790 7 H 2.693130 2.648272 3.761320 2.111655 3.043269 8 H 3.376912 3.841796 4.271431 2.124999 2.423933 9 C 2.281396 2.009002 2.717918 2.921531 3.607813 10 H 2.413316 2.577280 2.574101 2.890817 3.266577 11 H 2.566195 1.982297 2.782332 3.571582 4.302204 12 C 2.932073 2.553436 3.708244 3.119871 3.944095 13 H 3.509770 2.840062 4.315994 3.835427 4.776519 14 C 3.383194 3.335324 4.263690 2.972912 3.642137 15 H 3.504458 3.753083 4.249518 2.872951 3.234064 16 H 4.266715 4.126214 5.219281 3.751657 4.437546 6 7 8 9 10 6 C 0.000000 7 H 1.074301 0.000000 8 H 1.071943 1.826795 0.000000 9 C 3.276711 3.336312 4.173766 0.000000 10 H 3.492451 3.855308 4.257032 1.069979 0.000000 11 H 4.043344 3.939151 5.027770 1.074013 1.817391 12 C 2.854900 2.668568 3.639752 1.385576 2.171040 13 H 3.427460 2.900044 4.236714 2.106491 3.080048 14 C 2.280544 2.322337 2.714717 2.440250 2.806183 15 H 2.391392 2.862497 2.579892 2.738638 2.680787 16 H 2.741324 2.539646 2.932687 3.400385 3.860675 11 12 13 14 15 11 H 0.000000 12 C 2.127420 0.000000 13 H 2.401163 1.075340 0.000000 14 C 3.380895 1.367611 2.082660 0.000000 15 H 3.797087 2.122708 3.042679 1.071618 0.000000 16 H 4.242947 2.124854 2.402337 1.072620 1.818965 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 -1.252516 -1.097923 -0.237316 2 1 0 -0.583752 -1.350730 -1.023051 3 1 0 -1.666658 -1.988732 0.197344 4 6 0 -1.557505 0.163006 0.205598 5 1 0 -2.185004 0.246742 1.075350 6 6 0 -0.951629 1.296500 -0.261030 7 1 0 -0.501951 1.287645 -1.236650 8 1 0 -1.199200 2.256733 0.146062 9 6 0 0.964642 -1.310609 0.256385 10 1 0 0.611237 -1.431897 1.259006 11 1 0 1.057923 -2.211601 -0.320692 12 6 0 1.517411 -0.136421 -0.228947 13 1 0 1.998611 -0.180425 -1.189607 14 6 0 1.259287 1.111765 0.266798 15 1 0 0.888699 1.234486 1.264781 16 1 0 1.701959 1.979871 -0.181471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6534366 3.4048461 2.1837968 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 225.7384779557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990800 0.006663 0.013019 0.134540 Ang= 15.56 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=4724161. 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) = -231.580323225 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 0.011653855 -0.014351493 -0.016372494 2 1 -0.011752674 0.003349620 0.035854436 3 1 -0.003097998 0.008598376 -0.000879400 4 6 0.014203234 0.002520430 -0.005765450 5 1 0.000854999 0.000483447 0.000255079 6 6 -0.017234951 -0.031406587 -0.000822735 7 1 -0.003364891 0.009288791 0.008850890 8 1 -0.001156838 -0.000700060 0.000235433 9 6 -0.007026797 0.004296115 -0.004091649 10 1 -0.002860174 -0.003810071 -0.007048447 11 1 0.001247101 -0.003323439 -0.010234803 12 6 0.021724177 -0.001480163 0.005212308 13 1 0.001934757 -0.001438671 0.001234469 14 6 -0.003493521 0.031601233 0.000086961 15 1 -0.001134749 -0.004838876 -0.008823143 16 1 -0.000495530 0.001211347 0.002308544 ------------------------------------------------------------------- Cartesian Forces: Max 0.035854436 RMS 0.010932256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061578464 RMS 0.018569765 Search for a saddle point. Step number 9 out of a maximum of 72 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 --- -0.19152 -0.03964 0.00195 0.01306 0.01787 Eigenvalues --- 0.02078 0.02604 0.02809 0.03122 0.03994 Eigenvalues --- 0.04455 0.05456 0.07591 0.08924 0.09519 Eigenvalues --- 0.11720 0.12244 0.12380 0.13371 0.15317 Eigenvalues --- 0.15801 0.16193 0.18382 0.19962 0.22477 Eigenvalues --- 0.32987 0.34326 0.37607 0.38444 0.39183 Eigenvalues --- 0.39527 0.39885 0.40156 0.40326 0.40348 Eigenvalues --- 0.40467 0.43099 0.47763 0.55140 0.59411 Eigenvalues --- 0.86667 2.02158 Eigenvectors required to have negative eigenvalues: A4 A5 D3 D4 D5 1 -0.30058 -0.29873 0.27514 0.26374 -0.23807 R12 D6 R7 D17 R14 1 0.23653 -0.22557 -0.21304 -0.19907 -0.19365 RFO step: Lambda0=2.437016447D-03 Lambda=-4.54957196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.15020260 RMS(Int)= 0.00846200 Iteration 2 RMS(Cart)= 0.01475740 RMS(Int)= 0.00233481 Iteration 3 RMS(Cart)= 0.00009493 RMS(Int)= 0.00233400 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00233400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00750 -0.02327 0.00000 -0.01729 -0.01729 1.99021 R2 2.03001 0.00092 0.00000 0.00157 0.00157 2.03158 R3 2.59046 -0.00468 0.00000 0.01805 0.01805 2.60851 R4 3.79646 0.00217 0.00000 0.12946 0.12696 3.92343 R5 3.74600 0.01218 0.00000 0.19453 0.19660 3.94259 R6 2.03287 0.00046 0.00000 0.00092 0.00092 2.03379 R7 2.58391 0.02944 0.00000 -0.00836 -0.00836 2.57555 R8 2.03013 -0.00428 0.00000 -0.00114 -0.00114 2.02899 R9 2.02568 0.00054 0.00000 0.00031 0.00031 2.02599 R10 2.02197 -0.00027 0.00000 0.00127 0.00127 2.02324 R11 2.02959 0.00392 0.00000 0.00889 0.00971 2.03930 R12 2.61836 -0.02690 0.00000 0.01717 0.01717 2.63553 R13 2.03210 0.00164 0.00000 0.00057 0.00057 2.03267 R14 2.58441 0.01950 0.00000 -0.00799 -0.00799 2.57642 R15 2.02506 -0.00002 0.00000 0.00133 0.00133 2.02640 R16 2.02696 0.00008 0.00000 0.00014 0.00014 2.02709 A1 1.92264 0.03798 0.00000 -0.00556 -0.00556 1.91708 A2 2.21173 -0.05775 0.00000 -0.01572 -0.01572 2.19601 A3 2.14870 0.01968 0.00000 0.02126 0.02126 2.16996 A4 1.58020 -0.04828 0.00000 -0.11521 -0.10895 1.47125 A5 1.94189 -0.02515 0.00000 -0.04168 -0.04818 1.89371 A6 2.05174 0.00628 0.00000 -0.02522 -0.02608 2.02566 A7 2.15757 -0.01670 0.00000 0.00173 0.00079 2.15836 A8 2.05993 0.01073 0.00000 0.01078 0.00970 2.06962 A9 2.08123 0.00010 0.00000 -0.00382 -0.00398 2.07725 A10 2.10673 -0.00028 0.00000 -0.00131 -0.00146 2.10527 A11 2.03638 -0.00300 0.00000 -0.00553 -0.00570 2.03068 A12 1.91764 0.02113 0.00000 0.05999 0.06076 1.97840 A13 1.67230 -0.02173 0.00000 0.08328 0.08535 1.75765 A14 2.02314 0.01394 0.00000 0.03321 0.02621 2.04935 A15 2.16043 -0.02128 0.00000 -0.03228 -0.04071 2.11971 A16 2.08066 0.00837 0.00000 -0.04171 -0.04944 2.03122 A17 2.04515 0.01378 0.00000 -0.00517 -0.00566 2.03949 A18 2.17872 -0.03579 0.00000 -0.02346 -0.02401 2.15472 A19 2.03268 0.02094 0.00000 0.01590 0.01526 2.04795 A20 2.10293 -0.00196 0.00000 -0.01942 -0.02107 2.08185 A21 2.10514 0.00095 0.00000 -0.00244 -0.00410 2.10104 A22 2.02555 -0.00083 0.00000 -0.00989 -0.01171 2.01383 D1 -1.62704 0.01852 0.00000 0.06822 0.06859 -1.55845 D2 -1.20957 -0.00521 0.00000 -0.03329 -0.03366 -1.24323 D3 1.49801 0.01357 0.00000 0.06796 0.06833 1.56635 D4 1.91549 -0.01016 0.00000 -0.03355 -0.03392 1.88157 D5 -3.04244 0.00997 0.00000 -0.05494 -0.05538 -3.09782 D6 -0.08347 0.01322 0.00000 -0.13634 -0.13590 -0.21936 D7 0.08062 0.00444 0.00000 -0.05553 -0.05597 0.02465 D8 3.03959 0.00769 0.00000 -0.13693 -0.13649 2.90310 D9 0.36866 0.03426 0.00000 0.15350 0.15614 0.52480 D10 -1.88515 0.06158 0.00000 0.11925 0.11831 -1.76685 D11 0.41594 0.00918 0.00000 0.08472 0.08502 0.50096 D12 -3.09935 -0.00113 0.00000 0.05099 0.05134 -3.04800 D13 -2.90907 0.01199 0.00000 -0.00054 -0.00090 -2.90997 D14 -0.14117 0.00168 0.00000 -0.03428 -0.03457 -0.17574 D15 -1.25941 0.00655 0.00000 -0.00869 -0.00753 -1.26694 D16 1.62683 0.00509 0.00000 -0.06616 -0.06467 1.56216 D17 2.95318 0.00719 0.00000 -0.13900 -0.13699 2.81619 D18 -0.44376 0.00573 0.00000 -0.19647 -0.19413 -0.63789 D19 0.02829 -0.00048 0.00000 0.08730 0.08363 0.11192 D20 2.91453 -0.00194 0.00000 0.02982 0.02649 2.94102 D21 0.37985 0.00986 0.00000 0.13063 0.13048 0.51033 D22 -3.10785 0.00347 0.00000 0.02150 0.02201 -3.08583 D23 -3.01545 0.00754 0.00000 0.07080 0.07029 -2.94515 D24 -0.21996 0.00115 0.00000 -0.03832 -0.03817 -0.25813 Item Value Threshold Converged? Maximum Force 0.061578 0.000450 NO RMS Force 0.018570 0.000300 NO Maximum Displacement 0.409010 0.001800 NO RMS Displacement 0.148007 0.001200 NO Predicted change in Energy=-2.294117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.093794 -0.453967 -0.085800 2 1 0 -3.919128 -1.450126 0.208026 3 1 0 -3.163627 0.018201 -0.345829 4 6 0 -5.326236 0.163977 -0.153898 5 1 0 -5.327568 1.177699 -0.515359 6 6 0 -6.511668 -0.504931 -0.084133 7 1 0 -6.558999 -1.424700 0.467782 8 1 0 -7.439791 0.012180 -0.227668 9 6 0 -4.161699 -1.869965 -1.810748 10 1 0 -3.860013 -1.066319 -2.450620 11 1 0 -3.397306 -2.557001 -1.481739 12 6 0 -5.469160 -2.355306 -1.819170 13 1 0 -5.627229 -3.333018 -1.399528 14 6 0 -6.564656 -1.561113 -1.986383 15 1 0 -6.477050 -0.661338 -2.563102 16 1 0 -7.551058 -1.979326 -1.933683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.053174 0.000000 3 H 1.075067 1.741701 0.000000 4 C 1.380364 2.171698 2.175998 0.000000 5 H 2.090228 3.067972 2.460857 1.076238 0.000000 6 C 2.418412 2.774890 3.398755 1.362921 2.102211 7 H 2.706661 2.652741 3.777893 2.104776 3.042280 8 H 3.381289 3.837086 4.277801 2.120282 2.429544 9 C 2.232736 2.076188 2.589847 2.870230 3.510774 10 H 2.453977 2.686857 2.468053 2.989711 3.306746 11 H 2.618491 2.086331 2.824281 3.589938 4.313674 12 C 2.917413 2.707670 3.622121 3.023301 3.768567 13 H 3.516566 3.007843 4.290721 3.724401 4.606312 14 C 3.308043 3.438978 4.093000 2.804928 3.345951 15 H 3.443826 3.852830 4.044360 2.794598 2.982719 16 H 4.206432 4.249457 5.075525 3.565280 4.113680 6 7 8 9 10 6 C 0.000000 7 H 1.073697 0.000000 8 H 1.072109 1.823203 0.000000 9 C 3.219763 3.337216 4.098109 0.000000 10 H 3.598151 3.991244 4.349653 1.070652 0.000000 11 H 3.982906 3.883174 4.951269 1.079149 1.837106 12 C 2.742456 2.698875 3.467168 1.394662 2.156286 13 H 3.242001 2.827847 3.981078 2.111257 3.060354 14 C 2.176438 2.457960 2.516782 2.429082 2.788446 15 H 2.484139 3.126610 2.614335 2.718026 2.650574 16 H 2.583604 2.656845 2.624684 3.393351 3.837267 11 12 13 14 15 11 H 0.000000 12 C 2.108820 0.000000 13 H 2.362524 1.075642 0.000000 14 C 3.358357 1.363383 2.088735 0.000000 15 H 3.774613 2.106847 3.035452 1.072322 0.000000 16 H 4.218011 2.118672 2.412244 1.072692 1.812941 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 -1.244034 -1.121165 -0.159163 2 1 0 -0.736206 -1.418280 -1.032667 3 1 0 -1.530663 -1.987723 0.408894 4 6 0 -1.494762 0.180315 0.226443 5 1 0 -1.991708 0.305676 1.172813 6 6 0 -0.904666 1.265783 -0.348971 7 1 0 -0.598160 1.208473 -1.376392 8 1 0 -1.069277 2.249468 0.044328 9 6 0 0.957067 -1.310605 0.163906 10 1 0 0.762518 -1.524166 1.194847 11 1 0 1.141637 -2.148313 -0.490878 12 6 0 1.481006 -0.082338 -0.238498 13 1 0 1.932570 -0.042822 -1.213964 14 6 0 1.151040 1.103769 0.347238 15 1 0 0.870741 1.117563 1.382186 16 1 0 1.544639 2.025570 -0.034903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6162038 3.6060041 2.2889862 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 227.7969240698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.002944 -0.007098 -0.006226 Ang= -1.13 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=4724380. 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) = -231.594732871 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.001505714 -0.011003980 -0.023089377 2 1 -0.007263950 -0.004224700 0.033825390 3 1 -0.005267419 0.011642251 0.004030908 4 6 0.036411795 0.010453565 -0.006467155 5 1 -0.001687897 0.000538995 0.000283925 6 6 -0.021783924 -0.026648041 -0.012172948 7 1 -0.003640625 0.002891656 0.001605002 8 1 -0.000965052 0.001872096 0.006050096 9 6 -0.017271977 -0.010050602 -0.014027573 10 1 0.000323303 -0.000712273 -0.000850112 11 1 0.002383089 0.004671861 -0.006893015 12 6 0.036070430 -0.004973808 0.011298738 13 1 0.000237475 -0.000460131 0.002152350 14 6 -0.013193425 0.026128608 0.006673813 15 1 -0.001870216 0.000356458 -0.001447713 16 1 -0.000975892 -0.000481955 -0.000972332 ------------------------------------------------------------------- Cartesian Forces: Max 0.036411795 RMS 0.012884899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047830651 RMS 0.013661246 Search for a saddle point. Step number 10 out of a maximum of 72 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 --- -0.18824 -0.01683 0.01262 0.01582 0.02064 Eigenvalues --- 0.02085 0.02592 0.02992 0.03106 0.03983 Eigenvalues --- 0.04442 0.05391 0.07553 0.09025 0.10459 Eigenvalues --- 0.11747 0.12253 0.12366 0.13377 0.15246 Eigenvalues --- 0.15800 0.16113 0.18373 0.20061 0.22454 Eigenvalues --- 0.32860 0.35658 0.37601 0.38516 0.39186 Eigenvalues --- 0.39524 0.39883 0.40156 0.40328 0.40354 Eigenvalues --- 0.40470 0.43648 0.48010 0.55249 0.59893 Eigenvalues --- 0.87545 2.03007 Eigenvectors required to have negative eigenvalues: A5 A4 D4 D3 D5 1 0.30380 0.29245 -0.28114 -0.25477 0.22783 R12 D10 R7 D6 D8 1 -0.22543 0.22311 0.20295 0.19494 -0.18773 RFO step: Lambda0=3.004166381D-03 Lambda=-4.69795820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.09741430 RMS(Int)= 0.00356085 Iteration 2 RMS(Cart)= 0.00525417 RMS(Int)= 0.00046200 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.00046187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99021 -0.00165 0.00000 0.00983 0.00983 2.00004 R2 2.03158 -0.00042 0.00000 0.00180 0.00180 2.03338 R3 2.60851 -0.01179 0.00000 -0.01253 -0.01253 2.59598 R4 3.92343 -0.01706 0.00000 0.11507 0.11440 4.03783 R5 3.94259 0.01373 0.00000 0.15918 0.16000 4.10260 R6 2.03379 0.00041 0.00000 0.00074 0.00074 2.03453 R7 2.57555 0.03346 0.00000 0.02459 0.02459 2.60014 R8 2.02899 -0.00149 0.00000 -0.00035 -0.00035 2.02864 R9 2.02599 0.00093 0.00000 0.00145 0.00145 2.02744 R10 2.02324 0.00006 0.00000 0.00262 0.00262 2.02585 R11 2.03930 0.00359 0.00000 -0.00316 -0.00347 2.03582 R12 2.63553 -0.02627 0.00000 -0.01921 -0.01921 2.61632 R13 2.03267 0.00122 0.00000 -0.00111 -0.00111 2.03155 R14 2.57642 0.02751 0.00000 0.02573 0.02573 2.60215 R15 2.02640 0.00092 0.00000 0.00095 0.00095 2.02734 R16 2.02709 0.00104 0.00000 0.00146 0.00146 2.02856 A1 1.91708 0.02066 0.00000 0.01202 0.01162 1.92870 A2 2.19601 -0.01763 0.00000 0.01876 0.01837 2.21438 A3 2.16996 -0.00306 0.00000 -0.03000 -0.03038 2.13958 A4 1.47125 -0.03531 0.00000 -0.10629 -0.10688 1.36437 A5 1.89371 -0.03181 0.00000 -0.14328 -0.14264 1.75107 A6 2.02566 0.00469 0.00000 -0.00674 -0.00697 2.01869 A7 2.15836 -0.00532 0.00000 0.00961 0.00940 2.16775 A8 2.06962 0.00016 0.00000 -0.01178 -0.01199 2.05764 A9 2.07725 0.00334 0.00000 0.00529 0.00456 2.08181 A10 2.10527 -0.00315 0.00000 -0.01994 -0.02068 2.08459 A11 2.03068 -0.00279 0.00000 -0.01075 -0.01157 2.01911 A12 1.97840 0.02077 0.00000 0.06899 0.06904 2.04744 A13 1.75765 -0.04783 0.00000 -0.07603 -0.07506 1.68260 A14 2.04935 -0.00506 0.00000 -0.04318 -0.04346 2.00589 A15 2.11971 0.00089 0.00000 0.00936 0.00985 2.12957 A16 2.03122 0.01246 0.00000 0.02482 0.02486 2.05608 A17 2.03949 0.00745 0.00000 0.01835 0.01810 2.05760 A18 2.15472 -0.01693 0.00000 -0.03455 -0.03477 2.11995 A19 2.04795 0.00766 0.00000 0.00647 0.00628 2.05423 A20 2.08185 0.00202 0.00000 -0.00854 -0.00950 2.07236 A21 2.10104 -0.00109 0.00000 -0.01018 -0.01113 2.08991 A22 2.01383 -0.00145 0.00000 -0.01349 -0.01458 1.99925 D1 -1.55845 -0.00906 0.00000 -0.02380 -0.02406 -1.58251 D2 -1.24323 -0.01320 0.00000 -0.01153 -0.01195 -1.25519 D3 1.56635 -0.01124 0.00000 0.02642 0.02684 1.59319 D4 1.88157 -0.01538 0.00000 0.03868 0.03895 1.92051 D5 -3.09782 -0.00086 0.00000 -0.01971 -0.01939 -3.11720 D6 -0.21936 -0.00277 0.00000 -0.06060 -0.06030 -0.27966 D7 0.02465 -0.00316 0.00000 0.03796 0.03766 0.06231 D8 2.90310 -0.00508 0.00000 -0.00292 -0.00325 2.89985 D9 0.52480 0.00528 0.00000 -0.04420 -0.04493 0.47988 D10 -1.76685 0.02650 0.00000 -0.04318 -0.04272 -1.80957 D11 0.50096 0.00347 0.00000 0.09569 0.09549 0.59645 D12 -3.04800 -0.00438 0.00000 0.02280 0.02292 -3.02508 D13 -2.90997 0.00211 0.00000 0.05466 0.05454 -2.85543 D14 -0.17574 -0.00573 0.00000 -0.01823 -0.01803 -0.19378 D15 -1.26694 -0.00267 0.00000 0.03382 0.03469 -1.23226 D16 1.56216 -0.00774 0.00000 -0.00042 0.00037 1.56253 D17 2.81619 0.01136 0.00000 0.00199 0.00194 2.81813 D18 -0.63789 0.00629 0.00000 -0.03224 -0.03238 -0.67027 D19 0.11192 -0.00818 0.00000 0.03504 0.03434 0.14626 D20 2.94102 -0.01326 0.00000 0.00080 0.00002 2.94104 D21 0.51033 0.00361 0.00000 0.09604 0.09571 0.60604 D22 -3.08583 0.00195 0.00000 0.01271 0.01285 -3.07299 D23 -2.94515 -0.00155 0.00000 0.06357 0.06343 -2.88172 D24 -0.25813 -0.00320 0.00000 -0.01976 -0.01943 -0.27756 Item Value Threshold Converged? Maximum Force 0.047831 0.000450 NO RMS Force 0.013661 0.000300 NO Maximum Displacement 0.326763 0.001800 NO RMS Displacement 0.099559 0.001200 NO Predicted change in Energy=-1.581884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111464 -0.527073 -0.078327 2 1 0 -3.941197 -1.512001 0.269645 3 1 0 -3.179046 -0.042975 -0.310837 4 6 0 -5.324129 0.107567 -0.195867 5 1 0 -5.290548 1.107183 -0.594326 6 6 0 -6.539571 -0.537027 -0.176100 7 1 0 -6.662874 -1.406263 0.441682 8 1 0 -7.434314 0.018230 -0.381499 9 6 0 -4.154517 -1.821394 -1.833773 10 1 0 -3.891847 -1.007210 -2.479813 11 1 0 -3.340601 -2.479492 -1.578730 12 6 0 -5.439501 -2.334488 -1.784896 13 1 0 -5.573810 -3.315189 -1.365464 14 6 0 -6.543833 -1.515855 -1.864969 15 1 0 -6.495310 -0.643692 -2.487808 16 1 0 -7.526420 -1.935372 -1.760768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058376 0.000000 3 H 1.076019 1.753817 0.000000 4 C 1.373733 2.179955 2.153431 0.000000 5 H 2.080213 3.070394 2.421088 1.076628 0.000000 6 C 2.430095 2.810838 3.399319 1.375933 2.106751 7 H 2.748287 2.729158 3.816006 2.119054 3.045325 8 H 3.380917 3.868780 4.256295 2.120216 2.413886 9 C 2.181447 2.136725 2.536465 2.787763 3.376886 10 H 2.458841 2.795848 2.478365 2.917288 3.159443 11 H 2.580189 2.171000 2.751412 3.541125 4.199473 12 C 2.818299 2.672552 3.540274 2.915812 3.644824 13 H 3.401289 2.930953 4.189811 3.625680 4.498028 14 C 3.175877 3.366052 3.988295 2.628513 3.172631 15 H 3.391448 3.857590 4.012190 2.681240 2.846452 16 H 4.059043 4.141936 4.958137 3.387122 3.951816 6 7 8 9 10 6 C 0.000000 7 H 1.073513 0.000000 8 H 1.072877 1.817121 0.000000 9 C 3.175840 3.412021 4.031177 0.000000 10 H 3.540990 4.046353 4.243056 1.072036 0.000000 11 H 3.996742 4.033781 4.942718 1.077310 1.812025 12 C 2.651272 2.704791 3.388818 1.384499 2.154022 13 H 3.172611 2.845318 3.942251 2.113084 3.065541 14 C 1.952026 2.312320 2.312371 2.408974 2.769437 15 H 2.314592 3.031750 2.399252 2.700751 2.628731 16 H 2.332469 2.424140 2.393205 3.374618 3.819507 11 12 13 14 15 11 H 0.000000 12 C 2.113980 0.000000 13 H 2.393970 1.075052 0.000000 14 C 3.357264 1.376997 2.104293 0.000000 15 H 3.761485 2.113672 3.040677 1.072825 0.000000 16 H 4.224959 2.124878 2.423395 1.073466 1.805607 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 -0.993623 -1.294125 -0.220869 2 1 0 -0.485117 -1.497201 -1.126596 3 1 0 -1.160561 -2.203392 0.329751 4 6 0 -1.437981 -0.070798 0.218629 5 1 0 -1.915350 -0.067310 1.183635 6 6 0 -1.021505 1.134589 -0.297878 7 1 0 -0.791055 1.206032 -1.343927 8 1 0 -1.335069 2.046418 0.172559 9 6 0 1.137917 -1.136799 0.215589 10 1 0 0.973049 -1.345698 1.254069 11 1 0 1.491628 -1.972433 -0.365102 12 6 0 1.434214 0.136991 -0.238837 13 1 0 1.879359 0.232632 -1.212713 14 6 0 0.832384 1.251156 0.302048 15 1 0 0.600030 1.254686 1.349403 16 1 0 1.034655 2.220178 -0.113177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6163364 3.9497052 2.4180535 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 231.5170479450 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996527 -0.002513 0.003786 -0.083152 Ang= -9.55 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=4724550. 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) = -231.607515654 A.U. after 13 cycles NFock= 13 Conv=0.96D-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 -0.004856746 0.002145867 -0.012348089 2 1 -0.008973328 -0.000696664 0.026786795 3 1 -0.004368296 0.009195022 0.004358788 4 6 0.048428425 0.013417873 0.002895459 5 1 -0.001568113 0.000737951 0.000825654 6 6 -0.022761175 -0.034706089 -0.021896890 7 1 -0.002709713 0.004596489 0.006408542 8 1 -0.001634704 0.004410480 0.010799177 9 6 -0.018045319 -0.022101789 -0.023616360 10 1 -0.002749012 0.002237578 0.002335547 11 1 0.000983671 0.001870425 -0.003176539 12 6 0.044651069 -0.006713844 0.004914582 13 1 0.000830252 -0.000248142 0.002629833 14 6 -0.024042514 0.031953845 0.013704964 15 1 -0.001948461 -0.002305601 -0.006586916 16 1 -0.001236035 -0.003793401 -0.008034547 ------------------------------------------------------------------- Cartesian Forces: Max 0.048428425 RMS 0.015441106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037259827 RMS 0.009872201 Search for a saddle point. Step number 11 out of a maximum of 72 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 --- -0.18372 -0.02669 0.01298 0.01808 0.02066 Eigenvalues --- 0.02132 0.02648 0.03002 0.03350 0.03950 Eigenvalues --- 0.04582 0.06539 0.07832 0.09172 0.10551 Eigenvalues --- 0.11810 0.12245 0.12473 0.13323 0.15179 Eigenvalues --- 0.15828 0.16046 0.18371 0.20341 0.22449 Eigenvalues --- 0.34189 0.36129 0.37705 0.38680 0.39186 Eigenvalues --- 0.39666 0.40027 0.40156 0.40330 0.40405 Eigenvalues --- 0.40625 0.43942 0.48498 0.55312 0.62364 Eigenvalues --- 0.87643 2.04569 Eigenvectors required to have negative eigenvalues: D4 D11 A4 D3 A5 1 0.26761 -0.24285 -0.24247 0.24075 -0.23426 R12 D21 R5 D5 R7 1 0.22968 -0.22370 -0.22301 -0.21769 -0.20856 RFO step: Lambda0=6.568674402D-03 Lambda=-4.73143937D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.07347843 RMS(Int)= 0.00359940 Iteration 2 RMS(Cart)= 0.00809801 RMS(Int)= 0.00100827 Iteration 3 RMS(Cart)= 0.00002673 RMS(Int)= 0.00100813 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00100813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00004 0.00106 0.00000 0.00173 0.00173 2.00177 R2 2.03338 -0.00059 0.00000 -0.00100 -0.00100 2.03238 R3 2.59598 -0.02269 0.00000 -0.00942 -0.00942 2.58656 R4 4.03783 0.01056 0.00000 0.15522 0.15515 4.19298 R5 4.10260 0.00642 0.00000 0.11934 0.11951 4.22211 R6 2.03453 0.00033 0.00000 -0.00119 -0.00119 2.03335 R7 2.60014 0.03592 0.00000 0.02664 0.02664 2.62677 R8 2.02864 0.00028 0.00000 0.00364 0.00364 2.03229 R9 2.02744 0.00158 0.00000 0.00234 0.00234 2.02978 R10 2.02585 -0.00038 0.00000 0.00238 0.00238 2.02824 R11 2.03582 -0.00017 0.00000 -0.00261 -0.00284 2.03298 R12 2.61632 -0.02371 0.00000 -0.00777 -0.00777 2.60855 R13 2.03155 0.00115 0.00000 0.00299 0.00299 2.03454 R14 2.60215 0.03726 0.00000 0.03089 0.03089 2.63304 R15 2.02734 0.00186 0.00000 0.00482 0.00482 2.03216 R16 2.02856 0.00183 0.00000 0.00304 0.00304 2.03160 A1 1.92870 0.01806 0.00000 0.05094 0.04875 1.97746 A2 2.21438 -0.01874 0.00000 -0.04376 -0.04582 2.16857 A3 2.13958 0.00060 0.00000 -0.01067 -0.01258 2.12700 A4 1.36437 -0.00530 0.00000 -0.10888 -0.10915 1.25522 A5 1.75107 -0.00527 0.00000 -0.14787 -0.14760 1.60348 A6 2.01869 0.00750 0.00000 0.03091 0.03091 2.04960 A7 2.16775 -0.01129 0.00000 -0.04314 -0.04314 2.12462 A8 2.05764 0.00368 0.00000 0.01058 0.01061 2.06824 A9 2.08181 -0.00106 0.00000 -0.03636 -0.03899 2.04282 A10 2.08459 -0.00441 0.00000 -0.01679 -0.01941 2.06518 A11 2.01911 -0.00170 0.00000 -0.00193 -0.00509 2.01402 A12 2.04744 0.00656 0.00000 0.04700 0.04700 2.09444 A13 1.68260 -0.01093 0.00000 -0.02711 -0.02696 1.65564 A14 2.00589 -0.00013 0.00000 -0.00527 -0.00520 2.00069 A15 2.12957 -0.00372 0.00000 -0.00087 -0.00084 2.12872 A16 2.05608 0.00809 0.00000 0.00034 0.00018 2.05626 A17 2.05760 -0.00032 0.00000 -0.01455 -0.01457 2.04303 A18 2.11995 -0.00160 0.00000 0.03262 0.03261 2.15255 A19 2.05423 0.00214 0.00000 -0.01474 -0.01476 2.03947 A20 2.07236 -0.00131 0.00000 -0.02347 -0.02559 2.04677 A21 2.08991 -0.00456 0.00000 -0.03240 -0.03452 2.05539 A22 1.99925 -0.00066 0.00000 0.00122 -0.00139 1.99786 D1 -1.58251 -0.00547 0.00000 -0.05671 -0.05793 -1.64045 D2 -1.25519 -0.00718 0.00000 -0.03775 -0.03812 -1.29330 D3 1.59319 -0.00303 0.00000 0.05827 0.05863 1.65182 D4 1.92051 -0.00475 0.00000 0.07723 0.07845 1.99896 D5 -3.11720 -0.00243 0.00000 -0.07246 -0.07155 3.09443 D6 -0.27966 -0.00189 0.00000 -0.07572 -0.07490 -0.35456 D7 0.06231 0.00003 0.00000 0.05440 0.05358 0.11589 D8 2.89985 0.00057 0.00000 0.05114 0.05023 2.95008 D9 0.47988 0.00288 0.00000 -0.08781 -0.08778 0.39209 D10 -1.80957 0.01225 0.00000 -0.09368 -0.09350 -1.90307 D11 0.59645 0.00650 0.00000 0.04180 0.04097 0.63742 D12 -3.02508 -0.01044 0.00000 -0.08538 -0.08465 -3.10973 D13 -2.85543 0.00758 0.00000 0.04143 0.04069 -2.81474 D14 -0.19378 -0.00935 0.00000 -0.08575 -0.08492 -0.27870 D15 -1.23226 0.00262 0.00000 0.04088 0.04099 -1.19127 D16 1.56253 0.00375 0.00000 0.04846 0.04857 1.61110 D17 2.81813 0.00581 0.00000 0.00246 0.00245 2.82059 D18 -0.67027 0.00694 0.00000 0.01004 0.01003 -0.66023 D19 0.14626 -0.00452 0.00000 0.01780 0.01770 0.16396 D20 2.94104 -0.00339 0.00000 0.02538 0.02528 2.96633 D21 0.60604 0.00574 0.00000 0.04802 0.04734 0.65338 D22 -3.07299 -0.00773 0.00000 -0.06270 -0.06202 -3.13501 D23 -2.88172 0.00641 0.00000 0.05560 0.05492 -2.82680 D24 -0.27756 -0.00706 0.00000 -0.05513 -0.05444 -0.33201 Item Value Threshold Converged? Maximum Force 0.037260 0.000450 NO RMS Force 0.009872 0.000300 NO Maximum Displacement 0.194163 0.001800 NO RMS Displacement 0.075600 0.001200 NO Predicted change in Energy=-1.444478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.095839 -0.560166 -0.069041 2 1 0 -4.006139 -1.521661 0.366368 3 1 0 -3.147769 -0.090994 -0.263256 4 6 0 -5.278324 0.114834 -0.208974 5 1 0 -5.237213 1.105384 -0.627179 6 6 0 -6.503060 -0.541866 -0.178208 7 1 0 -6.596476 -1.370893 0.500436 8 1 0 -7.395805 0.037511 -0.323297 9 6 0 -4.175419 -1.774084 -1.831545 10 1 0 -3.918078 -0.963472 -2.486257 11 1 0 -3.354495 -2.419520 -1.572977 12 6 0 -5.449266 -2.304278 -1.790632 13 1 0 -5.558804 -3.282480 -1.354440 14 6 0 -6.603811 -1.532400 -1.903032 15 1 0 -6.577292 -0.702847 -2.586820 16 1 0 -7.551193 -2.038119 -1.852999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.059292 0.000000 3 H 1.075490 1.783265 0.000000 4 C 1.368750 2.151183 2.141162 0.000000 5 H 2.094829 3.066602 2.435063 1.076000 0.000000 6 C 2.409764 2.737001 3.386516 1.390028 2.125412 7 H 2.689752 2.598182 3.756986 2.109068 3.041555 8 H 3.363278 3.794270 4.250403 2.121974 2.427389 9 C 2.141576 2.218827 2.519600 2.723443 3.296852 10 H 2.457069 2.908058 2.509249 2.863395 3.078385 11 H 2.503719 2.234245 2.679578 3.461874 4.106593 12 C 2.799565 2.710674 3.539547 2.895335 3.608931 13 H 3.347164 2.910745 4.146005 3.596179 4.459336 14 C 3.255562 3.449376 4.087878 2.709267 3.233156 15 H 3.537963 4.000326 4.187474 2.830207 2.984243 16 H 4.160086 4.214229 5.070376 3.536093 4.091301 6 7 8 9 10 6 C 0.000000 7 H 1.075440 0.000000 8 H 1.074114 1.816883 0.000000 9 C 3.109629 3.385588 3.990936 0.000000 10 H 3.490985 4.032387 4.216035 1.073296 0.000000 11 H 3.922299 3.988621 4.891920 1.075808 1.808807 12 C 2.610841 2.726956 3.380246 1.380386 2.150859 13 H 3.128275 2.858582 3.931942 2.101581 3.057906 14 C 1.991564 2.408899 2.363777 2.441435 2.806598 15 H 2.415127 3.158766 2.518260 2.736235 2.673847 16 H 2.478362 2.625896 2.583094 3.386151 3.841276 11 12 13 14 15 11 H 0.000000 12 C 2.109199 0.000000 13 H 2.377275 1.076634 0.000000 14 C 3.384372 1.393342 2.110870 0.000000 15 H 3.789626 2.114460 3.034895 1.075374 0.000000 16 H 4.223287 2.119629 2.401376 1.075075 1.808294 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 -1.465911 -0.731570 -0.222288 2 1 0 -1.161799 -1.039657 -1.189085 3 1 0 -2.032880 -1.478977 0.303647 4 6 0 -1.326899 0.541970 0.259632 5 1 0 -1.714512 0.745096 1.242624 6 6 0 -0.420081 1.438235 -0.294055 7 1 0 -0.283015 1.399414 -1.360017 8 1 0 -0.334816 2.414309 0.146093 9 6 0 0.485537 -1.490558 0.227307 10 1 0 0.277725 -1.601483 1.274433 11 1 0 0.399362 -2.397166 -0.345405 12 6 0 1.324238 -0.503922 -0.250809 13 1 0 1.720362 -0.636344 -1.243124 14 6 0 1.371477 0.783873 0.279056 15 1 0 1.264822 0.882501 1.344573 16 1 0 2.054586 1.484133 -0.166797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6123323 3.9258504 2.4225276 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 230.9950083272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973550 0.003235 -0.008444 0.228297 Ang= 26.41 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) = -231.613898763 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 -0.003465998 0.004736931 -0.010081841 2 1 -0.004785989 -0.000688974 0.019441442 3 1 -0.002295044 0.004669405 0.003770228 4 6 0.025375793 0.005839219 -0.000109517 5 1 -0.000674702 0.000068524 0.000326632 6 6 -0.021735410 -0.017001453 -0.017981749 7 1 -0.004184843 0.000730480 -0.000820556 8 1 -0.001722157 0.002006664 0.008210433 9 6 -0.012515628 -0.017849781 -0.021330792 10 1 -0.002910821 0.002117300 0.002776205 11 1 0.001279654 0.000245083 -0.003869792 12 6 0.029996951 -0.007869726 0.002143733 13 1 0.000267963 0.000360546 0.002238204 14 6 0.001583167 0.019387681 0.013659979 15 1 -0.002716709 0.001417455 0.000843126 16 1 -0.001496228 0.001830646 0.000784265 ------------------------------------------------------------------- Cartesian Forces: Max 0.029996951 RMS 0.010160915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055062438 RMS 0.013515893 Search for a saddle point. Step number 12 out of a maximum of 72 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 --- -0.17317 -0.01988 0.01295 0.01803 0.02071 Eigenvalues --- 0.02245 0.02665 0.02975 0.03344 0.03904 Eigenvalues --- 0.04532 0.06802 0.07824 0.09469 0.10493 Eigenvalues --- 0.12079 0.12236 0.12495 0.13485 0.15298 Eigenvalues --- 0.15806 0.16098 0.18389 0.22325 0.23147 Eigenvalues --- 0.33977 0.36806 0.37733 0.38807 0.39188 Eigenvalues --- 0.39775 0.40137 0.40220 0.40330 0.40426 Eigenvalues --- 0.41068 0.43940 0.48727 0.55305 0.69253 Eigenvalues --- 0.87459 2.07239 Eigenvectors required to have negative eigenvalues: R5 D11 D21 D4 R12 1 -0.30800 -0.27545 -0.26156 0.23599 0.22815 D13 R7 D3 R14 R4 1 -0.21653 -0.21445 0.21376 -0.20201 -0.19772 RFO step: Lambda0=1.050911131D-02 Lambda=-4.28528205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.08813568 RMS(Int)= 0.00351364 Iteration 2 RMS(Cart)= 0.00456113 RMS(Int)= 0.00159421 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00159419 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00177 0.00855 0.00000 0.01192 0.01192 2.01369 R2 2.03238 -0.00067 0.00000 -0.00123 -0.00123 2.03115 R3 2.58656 -0.00052 0.00000 0.01802 0.01802 2.60458 R4 4.19298 -0.02085 0.00000 0.11213 0.11241 4.30539 R5 4.22211 0.02224 0.00000 0.12877 0.12869 4.35080 R6 2.03335 -0.00009 0.00000 0.00000 0.00000 2.03335 R7 2.62677 0.03086 0.00000 0.01261 0.01261 2.63939 R8 2.03229 -0.00072 0.00000 0.00108 0.00108 2.03337 R9 2.02978 0.00140 0.00000 0.00510 0.00510 2.03488 R10 2.02824 -0.00079 0.00000 0.00216 0.00216 2.03039 R11 2.03298 0.00031 0.00000 -0.00282 -0.00324 2.02975 R12 2.60855 -0.03073 0.00000 0.00231 0.00231 2.61086 R13 2.03454 0.00055 0.00000 -0.00305 -0.00305 2.03150 R14 2.63304 0.01349 0.00000 -0.00096 -0.00096 2.63208 R15 2.03216 0.00049 0.00000 0.00275 0.00275 2.03491 R16 2.03160 0.00049 0.00000 0.00289 0.00289 2.03448 A1 1.97746 0.00263 0.00000 0.00722 0.00019 1.97765 A2 2.16857 -0.00081 0.00000 0.00287 -0.00346 2.16511 A3 2.12700 -0.00177 0.00000 -0.03813 -0.04415 2.08285 A4 1.25522 -0.01213 0.00000 -0.12067 -0.12131 1.13391 A5 1.60348 -0.00891 0.00000 -0.14076 -0.13999 1.46348 A6 2.04960 -0.00185 0.00000 -0.00008 -0.00006 2.04954 A7 2.12462 0.00788 0.00000 0.02843 0.02843 2.15305 A8 2.06824 -0.00660 0.00000 -0.02781 -0.02781 2.04043 A9 2.04282 0.00472 0.00000 0.02172 0.02160 2.06442 A10 2.06518 -0.00340 0.00000 -0.02386 -0.02399 2.04119 A11 2.01402 -0.00434 0.00000 -0.01780 -0.01796 1.99606 A12 2.09444 0.01765 0.00000 0.08339 0.08246 2.17690 A13 1.65564 -0.05506 0.00000 -0.08463 -0.08445 1.57119 A14 2.00069 -0.00111 0.00000 0.01716 0.01670 2.01739 A15 2.12872 0.00484 0.00000 -0.01411 -0.01313 2.11559 A16 2.05626 0.00831 0.00000 -0.00559 -0.00640 2.04986 A17 2.04303 0.01329 0.00000 0.02911 0.02888 2.07191 A18 2.15255 -0.02891 0.00000 -0.05861 -0.05880 2.09375 A19 2.03947 0.01152 0.00000 0.01946 0.01929 2.05877 A20 2.04677 0.00377 0.00000 0.01853 0.01833 2.06510 A21 2.05539 0.00200 0.00000 0.01514 0.01494 2.07033 A22 1.99786 -0.00309 0.00000 -0.01564 -0.01589 1.98197 D1 -1.64045 -0.01145 0.00000 -0.09064 -0.09248 -1.73293 D2 -1.29330 -0.01442 0.00000 -0.08508 -0.08487 -1.37818 D3 1.65182 -0.01172 0.00000 0.11920 0.11900 1.77081 D4 1.99896 -0.01469 0.00000 0.12476 0.12661 2.12557 D5 3.09443 -0.00514 0.00000 -0.14492 -0.14319 2.95124 D6 -0.35456 -0.00851 0.00000 -0.14806 -0.14626 -0.50082 D7 0.11589 -0.00581 0.00000 0.07805 0.07626 0.19215 D8 2.95008 -0.00918 0.00000 0.07491 0.07319 3.02327 D9 0.39209 -0.00108 0.00000 -0.07642 -0.07803 0.31406 D10 -1.90307 0.02815 0.00000 -0.03835 -0.03630 -1.93937 D11 0.63742 0.00128 0.00000 -0.02123 -0.02123 0.61619 D12 -3.10973 -0.00525 0.00000 -0.06066 -0.06059 3.11287 D13 -2.81474 -0.00128 0.00000 -0.01957 -0.01964 -2.83438 D14 -0.27870 -0.00781 0.00000 -0.05900 -0.05900 -0.33770 D15 -1.19127 -0.00648 0.00000 0.03986 0.04042 -1.15085 D16 1.61110 -0.01770 0.00000 0.01047 0.01095 1.62205 D17 2.82059 0.01568 0.00000 0.01225 0.01167 2.83225 D18 -0.66023 0.00446 0.00000 -0.01714 -0.01780 -0.67803 D19 0.16396 -0.01208 0.00000 0.01340 0.01354 0.17750 D20 2.96633 -0.02331 0.00000 -0.01599 -0.01593 2.95040 D21 0.65338 0.00411 0.00000 -0.01181 -0.01196 0.64142 D22 -3.13501 0.00716 0.00000 0.01049 0.01046 -3.12455 D23 -2.82680 -0.00676 0.00000 -0.03937 -0.03934 -2.86614 D24 -0.33201 -0.00371 0.00000 -0.01707 -0.01692 -0.34892 Item Value Threshold Converged? Maximum Force 0.055062 0.000450 NO RMS Force 0.013516 0.000300 NO Maximum Displacement 0.235467 0.001800 NO RMS Displacement 0.087664 0.001200 NO Predicted change in Energy=-1.430209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.123098 -0.641393 -0.123223 2 1 0 -4.037595 -1.565726 0.400030 3 1 0 -3.183670 -0.133863 -0.246357 4 6 0 -5.296626 0.071248 -0.244236 5 1 0 -5.231105 1.071299 -0.635875 6 6 0 -6.560457 -0.523279 -0.237172 7 1 0 -6.716968 -1.380811 0.393658 8 1 0 -7.409711 0.134589 -0.311354 9 6 0 -4.149694 -1.748761 -1.868150 10 1 0 -3.963013 -0.945606 -2.556998 11 1 0 -3.301048 -2.362763 -1.630492 12 6 0 -5.401559 -2.323283 -1.760459 13 1 0 -5.488921 -3.287128 -1.292439 14 6 0 -6.541334 -1.525822 -1.830848 15 1 0 -6.538780 -0.689799 -2.509540 16 1 0 -7.505404 -1.993951 -1.728395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065597 0.000000 3 H 1.074837 1.788082 0.000000 4 C 1.378284 2.163313 2.122889 0.000000 5 H 2.103284 3.074324 2.407515 1.076000 0.000000 6 C 2.442878 2.803133 3.399179 1.396703 2.113958 7 H 2.746282 2.685754 3.801144 2.129027 3.046402 8 H 3.382212 3.842955 4.235057 2.115099 2.393546 9 C 2.066819 2.278312 2.484212 2.695363 3.262007 10 H 2.457933 3.022271 2.570090 2.856813 3.060503 11 H 2.431202 2.302344 2.626329 3.439251 4.062901 12 C 2.672781 2.664958 3.464838 2.836146 3.580074 13 H 3.198821 2.816739 4.043705 3.523407 4.415137 14 C 3.089670 3.353672 3.965107 2.572404 3.144789 15 H 3.395934 3.935577 4.085073 2.693276 2.884805 16 H 3.980701 4.091364 4.932925 3.368452 3.970112 6 7 8 9 10 6 C 0.000000 7 H 1.076013 0.000000 8 H 1.076812 1.809246 0.000000 9 C 3.158112 3.441229 4.074105 0.000000 10 H 3.508085 4.059561 4.253170 1.074438 0.000000 11 H 3.993593 4.090223 4.985780 1.074095 1.817951 12 C 2.627444 2.694212 3.489085 1.381608 2.145199 13 H 3.146528 2.825786 4.044763 2.119327 3.067609 14 C 1.882886 2.236135 2.412447 2.402298 2.740745 15 H 2.278564 2.989616 2.504028 2.690820 2.588872 16 H 2.297726 2.345353 2.558875 3.367557 3.786045 11 12 13 14 15 11 H 0.000000 12 C 2.104898 0.000000 13 H 2.399066 1.075022 0.000000 14 C 3.352621 1.392834 2.121239 0.000000 15 H 3.748925 2.126656 3.054449 1.076831 0.000000 16 H 4.221636 2.129707 2.434865 1.076602 1.801489 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 -0.064827 -1.558382 -0.264189 2 1 0 0.287275 -1.486929 -1.267391 3 1 0 0.221165 -2.472869 0.222840 4 6 0 -1.120762 -0.827971 0.236979 5 1 0 -1.503084 -1.108145 1.202954 6 6 0 -1.477143 0.434736 -0.241921 7 1 0 -1.362501 0.632230 -1.293423 8 1 0 -2.337417 0.901906 0.206638 9 6 0 1.534222 -0.364657 0.274145 10 1 0 1.501564 -0.540944 1.333520 11 1 0 2.280423 -0.917645 -0.265361 12 6 0 1.119087 0.837887 -0.264735 13 1 0 1.425900 1.089414 -1.263870 14 6 0 0.002671 1.486055 0.258218 15 1 0 -0.161579 1.443010 1.321577 16 1 0 -0.311233 2.413963 -0.188461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004220 4.1680274 2.5092363 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 233.3693702641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.869576 -0.005527 0.004481 -0.493748 Ang= -59.18 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) = -231.616522880 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.007188813 0.014809916 0.001445290 2 1 -0.005373065 0.000977473 0.010338788 3 1 -0.000006335 0.002034839 0.000932425 4 6 0.025452988 0.006833274 0.009737303 5 1 0.001249075 0.000202780 -0.000132679 6 6 -0.001435712 -0.022628579 -0.005114217 7 1 -0.001411365 0.006703624 0.008385236 8 1 -0.001547255 -0.003038696 -0.001608482 9 6 -0.012106178 -0.021427675 -0.011965900 10 1 -0.001347258 0.001728924 0.004585005 11 1 0.003661963 0.000389632 -0.005364814 12 6 0.022803861 -0.001104991 -0.003136851 13 1 0.001130267 0.000077119 0.001597492 14 6 -0.022807600 0.021890091 0.002654092 15 1 -0.001019697 -0.005022816 -0.005612428 16 1 -0.000054875 -0.002424916 -0.006740259 ------------------------------------------------------------------- Cartesian Forces: Max 0.025452988 RMS 0.009514238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029215089 RMS 0.010585647 Search for a saddle point. Step number 13 out of a maximum of 72 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 --- -0.17783 -0.02048 0.01300 0.01795 0.02088 Eigenvalues --- 0.02257 0.02763 0.03079 0.03448 0.03913 Eigenvalues --- 0.04600 0.07054 0.07866 0.09447 0.10372 Eigenvalues --- 0.12140 0.12492 0.12707 0.13437 0.15150 Eigenvalues --- 0.15662 0.16076 0.18376 0.22299 0.24457 Eigenvalues --- 0.33814 0.37501 0.37893 0.38859 0.39197 Eigenvalues --- 0.39808 0.40141 0.40294 0.40334 0.40451 Eigenvalues --- 0.41477 0.44221 0.49030 0.55302 0.81884 Eigenvalues --- 0.88236 2.09513 Eigenvectors required to have negative eigenvalues: R5 D11 D21 D4 R12 1 -0.29441 -0.26441 -0.26331 0.25060 0.22844 D3 D13 R7 A4 R14 1 0.21674 -0.21519 -0.21408 -0.19152 -0.19053 RFO step: Lambda0=2.964259388D-03 Lambda=-3.33906525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.07844027 RMS(Int)= 0.00312256 Iteration 2 RMS(Cart)= 0.00538819 RMS(Int)= 0.00105511 Iteration 3 RMS(Cart)= 0.00002099 RMS(Int)= 0.00105504 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00105504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01369 -0.00365 0.00000 0.00216 0.00216 2.01584 R2 2.03115 0.00085 0.00000 0.00112 0.00112 2.03227 R3 2.60458 -0.02615 0.00000 -0.01053 -0.01053 2.59405 R4 4.30539 0.02695 0.00000 0.18518 0.18526 4.49065 R5 4.35080 -0.00187 0.00000 0.13845 0.13850 4.48930 R6 2.03335 0.00031 0.00000 -0.00204 -0.00204 2.03130 R7 2.63939 0.01206 0.00000 0.00684 0.00684 2.64623 R8 2.03337 -0.00022 0.00000 0.00163 0.00163 2.03500 R9 2.03488 -0.00053 0.00000 0.00044 0.00044 2.03532 R10 2.03039 -0.00188 0.00000 -0.00093 -0.00093 2.02947 R11 2.02975 0.00098 0.00000 -0.00380 -0.00408 2.02567 R12 2.61086 -0.00650 0.00000 -0.00435 -0.00435 2.60651 R13 2.03150 0.00053 0.00000 0.00067 0.00067 2.03217 R14 2.63208 0.02830 0.00000 0.02651 0.02651 2.65858 R15 2.03491 -0.00036 0.00000 0.00123 0.00123 2.03615 R16 2.03448 0.00046 0.00000 0.00147 0.00147 2.03595 A1 1.97765 0.01545 0.00000 0.01285 0.00790 1.98554 A2 2.16511 -0.02701 0.00000 -0.05206 -0.05635 2.10876 A3 2.08285 0.01103 0.00000 -0.01387 -0.01821 2.06464 A4 1.13391 0.00934 0.00000 -0.08249 -0.08288 1.05103 A5 1.46348 0.00751 0.00000 -0.11259 -0.11208 1.35141 A6 2.04954 0.01096 0.00000 0.01814 0.01783 2.06737 A7 2.15305 -0.02922 0.00000 -0.07078 -0.07114 2.08191 A8 2.04043 0.01676 0.00000 0.04017 0.03971 2.08014 A9 2.06442 -0.00546 0.00000 -0.01713 -0.01708 2.04733 A10 2.04119 0.00450 0.00000 0.04065 0.04070 2.08190 A11 1.99606 -0.00267 0.00000 -0.02113 -0.02107 1.97499 A12 2.17690 -0.00794 0.00000 0.00015 0.00028 2.17718 A13 1.57119 0.02722 0.00000 0.02404 0.02405 1.59523 A14 2.01739 -0.00023 0.00000 -0.00677 -0.00660 2.01078 A15 2.11559 -0.01194 0.00000 -0.02997 -0.02995 2.08565 A16 2.04986 0.01052 0.00000 0.03869 0.03862 2.08848 A17 2.07191 -0.00447 0.00000 -0.00401 -0.00403 2.06788 A18 2.09375 0.00600 0.00000 0.00222 0.00220 2.09596 A19 2.05877 0.00057 0.00000 -0.00192 -0.00194 2.05682 A20 2.06510 -0.00397 0.00000 0.00260 0.00259 2.06769 A21 2.07033 -0.00314 0.00000 0.00345 0.00344 2.07377 A22 1.98197 -0.00037 0.00000 -0.00164 -0.00165 1.98032 D1 -1.73293 0.00063 0.00000 -0.10640 -0.10698 -1.83991 D2 -1.37818 0.00012 0.00000 -0.09343 -0.09282 -1.47099 D3 1.77081 -0.00107 0.00000 0.05551 0.05489 1.82571 D4 2.12557 -0.00159 0.00000 0.06847 0.06905 2.19462 D5 2.95124 0.00689 0.00000 -0.06532 -0.06448 2.88676 D6 -0.50082 0.00465 0.00000 -0.10422 -0.10295 -0.60377 D7 0.19215 0.00489 0.00000 0.10124 0.09997 0.29212 D8 3.02327 0.00265 0.00000 0.06234 0.06151 3.08478 D9 0.31406 0.00785 0.00000 -0.05218 -0.05201 0.26205 D10 -1.93937 0.00401 0.00000 -0.03355 -0.03351 -1.97288 D11 0.61619 0.01045 0.00000 0.02282 0.02300 0.63919 D12 3.11287 0.00387 0.00000 0.01916 0.01931 3.13218 D13 -2.83438 0.00733 0.00000 -0.01939 -0.01953 -2.85391 D14 -0.33770 0.00075 0.00000 -0.02305 -0.02322 -0.36092 D15 -1.15085 0.00501 0.00000 0.02460 0.02448 -1.12638 D16 1.62205 0.01140 0.00000 0.01299 0.01287 1.63492 D17 2.83225 -0.00042 0.00000 0.02111 0.02116 2.85341 D18 -0.67803 0.00597 0.00000 0.00950 0.00956 -0.66848 D19 0.17750 0.00314 0.00000 0.01782 0.01788 0.19538 D20 2.95040 0.00953 0.00000 0.00621 0.00627 2.95667 D21 0.64142 0.00387 0.00000 -0.02204 -0.02205 0.61937 D22 -3.12455 -0.00881 0.00000 -0.01520 -0.01520 -3.13974 D23 -2.86614 0.00916 0.00000 -0.03401 -0.03402 -2.90016 D24 -0.34892 -0.00353 0.00000 -0.02717 -0.02717 -0.37609 Item Value Threshold Converged? Maximum Force 0.029215 0.000450 NO RMS Force 0.010586 0.000300 NO Maximum Displacement 0.250919 0.001800 NO RMS Displacement 0.079574 0.001200 NO Predicted change in Energy=-1.060175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.107334 -0.636010 -0.127386 2 1 0 -4.064790 -1.498714 0.498604 3 1 0 -3.168744 -0.118688 -0.216701 4 6 0 -5.265241 0.092005 -0.243963 5 1 0 -5.212108 1.071876 -0.682690 6 6 0 -6.498195 -0.570400 -0.199792 7 1 0 -6.584956 -1.408432 0.470907 8 1 0 -7.406910 0.001808 -0.282473 9 6 0 -4.177083 -1.756999 -1.860995 10 1 0 -3.993806 -0.973174 -2.571904 11 1 0 -3.318755 -2.340856 -1.593730 12 6 0 -5.435752 -2.314375 -1.774027 13 1 0 -5.545179 -3.257489 -1.269054 14 6 0 -6.577245 -1.502442 -1.904470 15 1 0 -6.542503 -0.674196 -2.592779 16 1 0 -7.550379 -1.958965 -1.831398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066739 0.000000 3 H 1.075431 1.794166 0.000000 4 C 1.372714 2.126705 2.107233 0.000000 5 H 2.108497 3.052822 2.410378 1.074919 0.000000 6 C 2.392857 2.696477 3.359996 1.400324 2.141093 7 H 2.663306 2.521935 3.715743 2.122263 3.060625 8 H 3.364233 3.745853 4.240389 2.143914 2.474343 9 C 2.065643 2.376347 2.530714 2.686577 3.234534 10 H 2.470270 3.115966 2.637775 2.858402 3.039016 11 H 2.382965 2.375633 2.618539 3.395511 4.007682 12 C 2.700561 2.776633 3.519323 2.856717 3.564790 13 H 3.200461 2.899906 4.075164 3.514013 4.381570 14 C 3.163731 3.476666 4.047372 2.649698 3.159661 15 H 3.465496 4.046670 4.163722 2.781258 2.909838 16 H 4.063056 4.217828 5.019222 3.456629 3.996628 6 7 8 9 10 6 C 0.000000 7 H 1.076877 0.000000 8 H 1.077043 1.797768 0.000000 9 C 3.091144 3.370032 4.002114 0.000000 10 H 3.472910 4.020225 4.223904 1.073947 0.000000 11 H 3.896976 3.974948 4.890858 1.071937 1.811925 12 C 2.578459 2.679763 3.387462 1.379304 2.124767 13 H 3.044997 2.743649 3.881031 2.115077 3.053239 14 C 1.944448 2.377249 2.362623 2.414014 2.720248 15 H 2.395646 3.150726 2.557673 2.702439 2.566257 16 H 2.386910 2.556509 2.502875 3.379466 3.764219 11 12 13 14 15 11 H 0.000000 12 C 2.124827 0.000000 13 H 2.429526 1.075377 0.000000 14 C 3.378943 1.406860 2.132862 0.000000 15 H 3.764094 2.141363 3.069251 1.077482 0.000000 16 H 4.255464 2.145054 2.454225 1.077378 1.801706 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 -1.423317 -0.684358 -0.224301 2 1 0 -1.307071 -0.869813 -1.268343 3 1 0 -2.110432 -1.354374 0.260985 4 6 0 -1.279963 0.582159 0.285335 5 1 0 -1.632136 0.775914 1.282272 6 6 0 -0.341153 1.448872 -0.287686 7 1 0 -0.210672 1.399651 -1.355495 8 1 0 -0.234833 2.445517 0.106541 9 6 0 0.415955 -1.501021 0.241552 10 1 0 0.301487 -1.568461 1.307249 11 1 0 0.221301 -2.407290 -0.296811 12 6 0 1.273609 -0.561347 -0.291293 13 1 0 1.585827 -0.673630 -1.314204 14 6 0 1.366271 0.717595 0.287479 15 1 0 1.276581 0.804791 1.357675 16 1 0 2.041538 1.436287 -0.146386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6164661 4.0826286 2.5088266 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 232.6284738710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.859041 0.005312 -0.009560 0.511790 Ang= 61.58 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) = -231.618369704 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 -0.000052535 0.018140760 0.008095771 2 1 -0.002066138 -0.004015210 0.002526942 3 1 0.001918904 -0.002081673 -0.003024833 4 6 0.005799124 -0.000533907 0.001840630 5 1 -0.001201778 0.000164759 -0.000009609 6 6 -0.013382054 -0.003607577 -0.012115131 7 1 -0.001048938 0.000864948 -0.000923819 8 1 0.001097105 0.002487371 0.003812707 9 6 -0.006668699 -0.012945791 -0.007472309 10 1 0.000492169 0.003287825 0.004565784 11 1 0.002153609 -0.004187594 -0.006310865 12 6 0.010687369 0.000258620 -0.005598959 13 1 -0.000454800 0.000098996 0.000613148 14 6 0.001275119 0.004156417 0.014796296 15 1 0.000386265 -0.001048610 0.001140816 16 1 0.001065279 -0.001039333 -0.001936568 ------------------------------------------------------------------- Cartesian Forces: Max 0.018140760 RMS 0.005764876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021508789 RMS 0.007256773 Search for a saddle point. Step number 14 out of a maximum of 72 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 --- -0.17317 -0.01478 0.01306 0.01814 0.02088 Eigenvalues --- 0.02257 0.02826 0.03111 0.03446 0.03938 Eigenvalues --- 0.04606 0.07103 0.08077 0.09498 0.10811 Eigenvalues --- 0.12131 0.12532 0.13059 0.13526 0.14897 Eigenvalues --- 0.15422 0.15955 0.18393 0.22466 0.24470 Eigenvalues --- 0.34033 0.37534 0.37874 0.38864 0.39201 Eigenvalues --- 0.39812 0.40146 0.40295 0.40337 0.40451 Eigenvalues --- 0.41651 0.44220 0.48988 0.55299 0.83925 Eigenvalues --- 1.01172 2.10714 Eigenvectors required to have negative eigenvalues: R5 D11 D21 D4 R12 1 -0.33446 -0.27630 -0.26393 0.24055 0.22977 R7 D13 R4 D3 R14 1 -0.21564 -0.21478 -0.21106 0.20498 -0.19948 RFO step: Lambda0=2.963182156D-03 Lambda=-1.63725974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.07119740 RMS(Int)= 0.00510748 Iteration 2 RMS(Cart)= 0.00795564 RMS(Int)= 0.00157237 Iteration 3 RMS(Cart)= 0.00003189 RMS(Int)= 0.00157225 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00157225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01584 0.01412 0.00000 0.02010 0.02010 2.03594 R2 2.03227 0.00092 0.00000 0.00197 0.00197 2.03424 R3 2.59405 0.00767 0.00000 0.02728 0.02728 2.62133 R4 4.49065 -0.01284 0.00000 0.10267 0.10256 4.59320 R5 4.48930 0.01548 0.00000 0.23685 0.23704 4.72633 R6 2.03130 0.00009 0.00000 0.00016 0.00016 2.03147 R7 2.64623 0.01157 0.00000 -0.00211 -0.00211 2.64412 R8 2.03500 -0.00116 0.00000 0.00248 0.00248 2.03748 R9 2.03532 0.00010 0.00000 0.00047 0.00047 2.03579 R10 2.02947 -0.00054 0.00000 0.00041 0.00041 2.02988 R11 2.02567 -0.00115 0.00000 0.00776 0.00758 2.03325 R12 2.60651 -0.01224 0.00000 0.01220 0.01220 2.61870 R13 2.03217 0.00025 0.00000 0.00154 0.00154 2.03371 R14 2.65858 -0.00232 0.00000 -0.01685 -0.01685 2.64173 R15 2.03615 -0.00152 0.00000 -0.00458 -0.00458 2.03156 R16 2.03595 -0.00065 0.00000 -0.00113 -0.00113 2.03482 A1 1.98554 -0.01034 0.00000 -0.02848 -0.03533 1.95022 A2 2.10876 0.01591 0.00000 -0.05144 -0.05744 2.05132 A3 2.06464 -0.00285 0.00000 -0.01511 -0.02249 2.04215 A4 1.05103 0.00951 0.00000 -0.07263 -0.07256 0.97848 A5 1.35141 0.00777 0.00000 -0.08881 -0.08878 1.26262 A6 2.06737 -0.00578 0.00000 0.00564 0.00556 2.07293 A7 2.08191 0.01648 0.00000 -0.00014 -0.00020 2.08171 A8 2.08014 -0.01085 0.00000 -0.01181 -0.01185 2.06829 A9 2.04733 0.00237 0.00000 0.00980 0.00967 2.05700 A10 2.08190 -0.00480 0.00000 0.00466 0.00453 2.08643 A11 1.97499 0.00004 0.00000 0.00214 0.00198 1.97697 A12 2.17718 -0.00175 0.00000 -0.02826 -0.02853 2.14866 A13 1.59523 -0.02151 0.00000 -0.03651 -0.03702 1.55821 A14 2.01078 -0.00284 0.00000 0.00083 0.00133 2.01212 A15 2.08565 0.00976 0.00000 0.00861 0.00786 2.09350 A16 2.08848 -0.00223 0.00000 -0.01130 -0.01112 2.07736 A17 2.06788 0.00221 0.00000 -0.00564 -0.00564 2.06224 A18 2.09596 -0.00254 0.00000 0.02140 0.02140 2.11736 A19 2.05682 -0.00170 0.00000 -0.01813 -0.01813 2.03870 A20 2.06769 -0.00015 0.00000 0.00776 0.00771 2.07540 A21 2.07377 -0.00171 0.00000 -0.00851 -0.00856 2.06521 A22 1.98032 0.00065 0.00000 0.01215 0.01209 1.99241 D1 -1.83991 -0.00129 0.00000 -0.06184 -0.06068 -1.90059 D2 -1.47099 -0.00151 0.00000 -0.05733 -0.05539 -1.52638 D3 1.82571 -0.00513 0.00000 0.12603 0.12408 1.94979 D4 2.19462 -0.00536 0.00000 0.13053 0.12938 2.32400 D5 2.88676 -0.00281 0.00000 -0.10422 -0.10333 2.78343 D6 -0.60377 -0.00551 0.00000 -0.12630 -0.12550 -0.72927 D7 0.29212 -0.00501 0.00000 0.09641 0.09561 0.38772 D8 3.08478 -0.00772 0.00000 0.07432 0.07344 -3.12497 D9 0.26205 -0.00814 0.00000 -0.07963 -0.07864 0.18341 D10 -1.97288 -0.00091 0.00000 -0.04214 -0.04289 -2.01577 D11 0.63919 0.00100 0.00000 -0.02749 -0.02758 0.61161 D12 3.13218 -0.00277 0.00000 -0.00008 -0.00010 3.13208 D13 -2.85391 -0.00065 0.00000 -0.04621 -0.04620 -2.90011 D14 -0.36092 -0.00442 0.00000 -0.01881 -0.01872 -0.37964 D15 -1.12638 -0.00798 0.00000 -0.03763 -0.03759 -1.16397 D16 1.63492 -0.01427 0.00000 -0.04861 -0.04857 1.58635 D17 2.85341 0.00580 0.00000 0.02220 0.02217 2.87558 D18 -0.66848 -0.00049 0.00000 0.01122 0.01119 -0.65729 D19 0.19538 -0.00423 0.00000 0.02626 0.02624 0.22162 D20 2.95667 -0.01052 0.00000 0.01528 0.01526 2.97194 D21 0.61937 0.00256 0.00000 -0.06162 -0.06163 0.55774 D22 -3.13974 0.00070 0.00000 -0.03790 -0.03789 3.10555 D23 -2.90016 -0.00286 0.00000 -0.06994 -0.06995 -2.97011 D24 -0.37609 -0.00472 0.00000 -0.04622 -0.04621 -0.42230 Item Value Threshold Converged? Maximum Force 0.021509 0.000450 NO RMS Force 0.007257 0.000300 NO Maximum Displacement 0.244207 0.001800 NO RMS Displacement 0.075180 0.001200 NO Predicted change in Energy=-3.723394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129120 -0.669722 -0.173402 2 1 0 -4.131317 -1.490862 0.524063 3 1 0 -3.178593 -0.164798 -0.191829 4 6 0 -5.265227 0.123931 -0.233059 5 1 0 -5.184417 1.112818 -0.646831 6 6 0 -6.525868 -0.481777 -0.192039 7 1 0 -6.642325 -1.361777 0.419949 8 1 0 -7.411101 0.131037 -0.229180 9 6 0 -4.151929 -1.761958 -1.891302 10 1 0 -3.985592 -0.949776 -2.574328 11 1 0 -3.284389 -2.356506 -1.664248 12 6 0 -5.407280 -2.341365 -1.798007 13 1 0 -5.491254 -3.294841 -1.306052 14 6 0 -6.571022 -1.571585 -1.883964 15 1 0 -6.568045 -0.692271 -2.502467 16 1 0 -7.521503 -2.075599 -1.839157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077373 0.000000 3 H 1.076471 1.782871 0.000000 4 C 1.387149 2.113419 2.106918 0.000000 5 H 2.124909 3.042887 2.421293 1.075005 0.000000 6 C 2.404178 2.695353 3.362250 1.399207 2.132853 7 H 2.673426 2.516479 3.715437 2.128414 3.063844 8 H 3.378717 3.735628 4.242999 2.145890 2.469099 9 C 2.035849 2.430618 2.527155 2.746958 3.298345 10 H 2.421462 3.148657 2.635098 2.876083 3.067038 11 H 2.404462 2.501067 2.642499 3.482038 4.084294 12 C 2.658464 2.782706 3.504897 2.923513 3.647775 13 H 3.166948 2.907420 4.048094 3.590321 4.467234 14 C 3.114846 3.428888 4.043631 2.702843 3.264842 15 H 3.372449 3.966772 4.135900 2.741119 2.935330 16 H 4.032307 4.173739 5.022522 3.536703 4.129119 6 7 8 9 10 6 C 0.000000 7 H 1.078189 0.000000 8 H 1.077292 1.800244 0.000000 9 C 3.187781 3.421125 4.119258 0.000000 10 H 3.513876 4.024136 4.289754 1.074166 0.000000 11 H 4.023580 4.075427 5.027628 1.075949 1.816266 12 C 2.699711 2.721077 3.548139 1.385757 2.135507 13 H 3.197621 2.835627 4.072113 2.118027 3.061841 14 C 2.013040 2.314545 2.518524 2.426584 2.747308 15 H 2.320380 2.999045 2.560549 2.712079 2.596255 16 H 2.498912 2.527066 2.733763 3.384542 3.782939 11 12 13 14 15 11 H 0.000000 12 C 2.127155 0.000000 13 H 2.424671 1.076192 0.000000 14 C 3.386198 1.397943 2.114118 0.000000 15 H 3.775538 2.136153 3.060108 1.075057 0.000000 16 H 4.250017 2.131259 2.427481 1.076779 1.806283 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 -0.754597 -1.325493 -0.252715 2 1 0 -0.618877 -1.367229 -1.320690 3 1 0 -1.001885 -2.290260 0.155775 4 6 0 -1.429793 -0.230173 0.265519 5 1 0 -1.869275 -0.308529 1.243452 6 6 0 -1.159857 1.044270 -0.245078 7 1 0 -0.937082 1.128934 -1.296599 8 1 0 -1.688109 1.896873 0.148084 9 6 0 1.193841 -1.044003 0.265967 10 1 0 1.074196 -1.166327 1.326417 11 1 0 1.579549 -1.902721 -0.255090 12 6 0 1.410115 0.217653 -0.264856 13 1 0 1.770924 0.288057 -1.276315 14 6 0 0.766811 1.344686 0.254955 15 1 0 0.535652 1.373364 1.304474 16 1 0 0.995786 2.306199 -0.172263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081874 3.9636185 2.4409368 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 231.0417290931 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957242 -0.003382 0.007086 -0.289183 Ang= -33.63 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=4724580. 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) = -231.615236553 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.005234451 0.007534755 0.015873825 2 1 -0.000957708 -0.002931184 -0.005815348 3 1 0.002500884 -0.002163050 -0.006021120 4 6 -0.009832014 -0.008206423 -0.009633708 5 1 -0.000133334 0.000574445 0.000067920 6 6 0.003634424 -0.008822830 0.008476425 7 1 -0.000145712 0.005714709 0.003556520 8 1 0.000650810 -0.001183727 -0.004636328 9 6 -0.000137534 0.003479845 0.010270220 10 1 0.000021605 -0.000159786 0.001254385 11 1 0.000045849 -0.001382953 -0.006304457 12 6 -0.006844864 0.004286880 0.003279480 13 1 0.001176651 -0.001063943 -0.001517986 14 6 0.005534787 0.006495961 -0.006562702 15 1 -0.000575756 -0.004768413 -0.005869240 16 1 -0.000172538 0.002595713 0.003582114 ------------------------------------------------------------------- Cartesian Forces: Max 0.015873825 RMS 0.005303451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026051921 RMS 0.008085948 Search for a saddle point. Step number 15 out of a maximum of 72 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 --- -0.17452 -0.01552 0.01375 0.01812 0.02137 Eigenvalues --- 0.02672 0.02818 0.03138 0.03461 0.03951 Eigenvalues --- 0.05060 0.07161 0.08571 0.09502 0.10861 Eigenvalues --- 0.12191 0.12538 0.13025 0.13945 0.14292 Eigenvalues --- 0.15344 0.15913 0.18393 0.22456 0.25021 Eigenvalues --- 0.34032 0.37634 0.37843 0.38882 0.39204 Eigenvalues --- 0.39815 0.40146 0.40296 0.40339 0.40452 Eigenvalues --- 0.41677 0.44155 0.49009 0.55348 0.85015 Eigenvalues --- 1.08960 2.10993 Eigenvectors required to have negative eigenvalues: R5 D11 D21 D4 R12 1 0.31155 0.27791 0.26478 -0.24043 -0.23135 D13 R7 D3 R14 R4 1 0.21841 0.21838 -0.20144 0.20094 0.19572 RFO step: Lambda0=4.317112021D-04 Lambda=-1.67663410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.07101902 RMS(Int)= 0.00420332 Iteration 2 RMS(Cart)= 0.00655565 RMS(Int)= 0.00076291 Iteration 3 RMS(Cart)= 0.00002546 RMS(Int)= 0.00076272 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00076272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03594 -0.00996 0.00000 0.00700 0.00700 2.04294 R2 2.03424 0.00130 0.00000 0.00379 0.00379 2.03802 R3 2.62133 -0.00196 0.00000 0.01538 0.01538 2.63671 R4 4.59320 -0.00074 0.00000 0.10268 0.10253 4.69573 R5 4.72633 -0.00004 0.00000 0.23400 0.23413 4.96046 R6 2.03147 0.00049 0.00000 0.00114 0.00114 2.03261 R7 2.64412 -0.00165 0.00000 -0.00558 -0.00558 2.63854 R8 2.03748 -0.00263 0.00000 -0.00462 -0.00462 2.03286 R9 2.03579 -0.00105 0.00000 -0.00038 -0.00038 2.03541 R10 2.02988 -0.00092 0.00000 -0.00208 -0.00208 2.02780 R11 2.03325 0.00307 0.00000 -0.00131 -0.00126 2.03199 R12 2.61870 -0.00283 0.00000 0.00951 0.00951 2.62821 R13 2.03371 0.00016 0.00000 0.00039 0.00039 2.03409 R14 2.64173 -0.00106 0.00000 -0.00970 -0.00970 2.63203 R15 2.03156 -0.00053 0.00000 -0.00149 -0.00149 2.03008 R16 2.03482 -0.00091 0.00000 -0.00163 -0.00163 2.03319 A1 1.95022 0.01292 0.00000 -0.01569 -0.01769 1.93252 A2 2.05132 -0.01881 0.00000 -0.01363 -0.01506 2.03626 A3 2.04215 0.01163 0.00000 -0.03783 -0.03938 2.00278 A4 0.97848 -0.02205 0.00000 -0.10082 -0.09970 0.87878 A5 1.26262 -0.01327 0.00000 -0.08680 -0.08791 1.17472 A6 2.07293 0.00315 0.00000 -0.00702 -0.00704 2.06589 A7 2.08171 -0.01058 0.00000 0.00141 0.00139 2.08310 A8 2.06829 0.00745 0.00000 0.00141 0.00138 2.06967 A9 2.05700 -0.00210 0.00000 0.00913 0.00906 2.06607 A10 2.08643 0.00094 0.00000 -0.00182 -0.00188 2.08454 A11 1.97697 0.00027 0.00000 0.00401 0.00394 1.98091 A12 2.14866 0.00290 0.00000 0.01908 0.01931 2.16796 A13 1.55821 0.00315 0.00000 0.01600 0.01659 1.57480 A14 2.01212 0.00523 0.00000 0.00652 0.00365 2.01577 A15 2.09350 -0.01107 0.00000 -0.03314 -0.03485 2.05865 A16 2.07736 0.00426 0.00000 -0.02511 -0.02798 2.04938 A17 2.06224 0.00365 0.00000 -0.00507 -0.00510 2.05714 A18 2.11736 -0.01442 0.00000 -0.01543 -0.01545 2.10191 A19 2.03870 0.01084 0.00000 0.02511 0.02511 2.06381 A20 2.07540 -0.00418 0.00000 -0.01588 -0.01586 2.05954 A21 2.06521 0.00350 0.00000 0.01629 0.01631 2.08152 A22 1.99241 -0.00074 0.00000 -0.00043 -0.00041 1.99200 D1 -1.90059 0.00465 0.00000 -0.09042 -0.09058 -1.99117 D2 -1.52638 0.00078 0.00000 -0.11273 -0.11237 -1.63876 D3 1.94979 -0.00806 0.00000 0.00894 0.00859 1.95838 D4 2.32400 -0.01194 0.00000 -0.01337 -0.01321 2.31079 D5 2.78343 0.01229 0.00000 -0.04202 -0.04145 2.74198 D6 -0.72927 0.01394 0.00000 -0.05413 -0.05354 -0.78280 D7 0.38772 -0.00070 0.00000 0.05302 0.05242 0.44015 D8 -3.12497 0.00095 0.00000 0.04090 0.04034 -3.08463 D9 0.18341 0.01573 0.00000 0.00837 0.00784 0.19125 D10 -2.01577 0.02605 0.00000 0.02926 0.03025 -1.98552 D11 0.61161 0.00518 0.00000 -0.01629 -0.01629 0.59532 D12 3.13208 0.00373 0.00000 0.00447 0.00450 3.13658 D13 -2.90011 0.00592 0.00000 -0.03016 -0.03019 -2.93029 D14 -0.37964 0.00447 0.00000 -0.00940 -0.00940 -0.38903 D15 -1.16397 0.00336 0.00000 0.01442 0.01458 -1.14939 D16 1.58635 0.00610 0.00000 0.03336 0.03347 1.61982 D17 2.87558 0.00239 0.00000 -0.00610 -0.00538 2.87020 D18 -0.65729 0.00513 0.00000 0.01283 0.01351 -0.64378 D19 0.22162 0.00451 0.00000 0.10970 0.10890 0.33052 D20 2.97194 0.00725 0.00000 0.12864 0.12778 3.09972 D21 0.55774 0.00573 0.00000 -0.01343 -0.01346 0.54427 D22 3.10555 0.00297 0.00000 -0.01353 -0.01357 3.09198 D23 -2.97011 0.00701 0.00000 -0.00103 -0.00098 -2.97110 D24 -0.42230 0.00424 0.00000 -0.00112 -0.00109 -0.42339 Item Value Threshold Converged? Maximum Force 0.026052 0.000450 NO RMS Force 0.008086 0.000300 NO Maximum Displacement 0.202534 0.001800 NO RMS Displacement 0.074911 0.001200 NO Predicted change in Energy=-4.739964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.112798 -0.697262 -0.174884 2 1 0 -4.086665 -1.441474 0.608817 3 1 0 -3.194953 -0.131327 -0.194554 4 6 0 -5.274265 0.069854 -0.271580 5 1 0 -5.214142 1.029685 -0.753290 6 6 0 -6.518380 -0.558248 -0.186769 7 1 0 -6.616866 -1.412418 0.459698 8 1 0 -7.415818 0.033240 -0.256575 9 6 0 -4.155643 -1.737666 -1.857376 10 1 0 -4.011097 -0.943788 -2.564719 11 1 0 -3.312014 -2.388683 -1.713494 12 6 0 -5.423440 -2.301115 -1.759860 13 1 0 -5.516270 -3.246464 -1.253571 14 6 0 -6.560251 -1.506287 -1.885662 15 1 0 -6.505063 -0.644675 -2.524907 16 1 0 -7.531317 -1.968423 -1.853124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081075 0.000000 3 H 1.078475 1.776806 0.000000 4 C 1.395286 2.114145 2.090442 0.000000 5 H 2.128346 3.038613 2.395257 1.075609 0.000000 6 C 2.409625 2.706711 3.350744 1.396254 2.131552 7 H 2.680392 2.534758 3.711970 2.129430 3.066405 8 H 3.383822 3.742586 4.224528 2.141919 2.467186 9 C 1.978649 2.484874 2.503642 2.652017 3.161907 10 H 2.404668 3.213213 2.635121 2.807410 2.936526 11 H 2.422702 2.624961 2.723332 3.460340 4.028067 12 C 2.608118 2.852470 3.481999 2.803342 3.485860 13 H 3.103503 2.961461 4.026674 3.467108 4.315902 14 C 3.093753 3.513582 4.009438 2.596775 3.086329 15 H 3.353850 4.037793 4.080551 2.665126 2.758366 16 H 4.014799 4.266668 4.992977 3.427847 3.945578 6 7 8 9 10 6 C 0.000000 7 H 1.075744 0.000000 8 H 1.077092 1.800361 0.000000 9 C 3.124817 3.395914 4.040720 0.000000 10 H 3.477033 4.019545 4.227794 1.073066 0.000000 11 H 3.995268 4.074053 4.982925 1.075284 1.816872 12 C 2.590578 2.672168 3.417404 1.390789 2.117747 13 H 3.060849 2.740497 3.919023 2.119518 3.047453 14 C 1.945963 2.347920 2.399180 2.415880 2.697352 15 H 2.339773 3.083796 2.536607 2.675818 2.512155 16 H 2.406527 2.548432 2.562999 3.383554 3.734728 11 12 13 14 15 11 H 0.000000 12 C 2.113751 0.000000 13 H 2.409578 1.076396 0.000000 14 C 3.370358 1.392809 2.125476 0.000000 15 H 3.727670 2.121085 3.059953 1.074270 0.000000 16 H 4.242480 2.136007 2.460338 1.075917 1.804660 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 -0.533146 -1.434745 -0.235515 2 1 0 -0.520446 -1.526938 -1.312577 3 1 0 -0.678049 -2.397559 0.228273 4 6 0 -1.313043 -0.407043 0.295911 5 1 0 -1.654374 -0.497609 1.311896 6 6 0 -1.252849 0.864502 -0.277740 7 1 0 -1.104745 0.939397 -1.340605 8 1 0 -1.857823 1.657662 0.128501 9 6 0 1.299169 -0.861784 0.243433 10 1 0 1.245761 -0.958476 1.310799 11 1 0 1.883003 -1.611040 -0.260541 12 6 0 1.299282 0.420208 -0.295818 13 1 0 1.605625 0.534614 -1.321339 14 6 0 0.525572 1.426639 0.277231 15 1 0 0.356127 1.390728 1.337445 16 1 0 0.575011 2.422559 -0.126867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822757 4.2174931 2.5520219 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 233.5817512274 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997252 0.003632 -0.007669 -0.073602 Ang= 8.50 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) = -231.614149328 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.001121621 0.019204340 0.015450687 2 1 -0.001280752 -0.007059555 -0.011092780 3 1 0.003806852 -0.004740096 -0.007952889 4 6 -0.006410627 -0.001011128 0.005056522 5 1 -0.000826921 0.000459936 0.001013754 6 6 0.002933348 0.006414382 0.002084528 7 1 -0.000157923 0.001933328 0.001139662 8 1 0.000804544 0.000466194 -0.000387093 9 6 -0.004149477 -0.005847383 0.008976888 10 1 0.003075683 0.001886786 0.001775692 11 1 0.002403451 0.001907985 -0.001912826 12 6 -0.002944220 -0.006976811 -0.008522749 13 1 -0.000846890 -0.000573395 -0.002282254 14 6 0.004279616 -0.004517137 -0.001728017 15 1 -0.001757679 -0.001784576 -0.002930299 16 1 -0.000050624 0.000237129 0.001311171 ------------------------------------------------------------------- Cartesian Forces: Max 0.019204340 RMS 0.005340742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036374329 RMS 0.010042896 Search for a saddle point. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18313 -0.03541 0.01389 0.01840 0.02128 Eigenvalues --- 0.02633 0.02997 0.03310 0.03420 0.04089 Eigenvalues --- 0.05011 0.07252 0.09376 0.09676 0.11096 Eigenvalues --- 0.12227 0.12577 0.13024 0.13868 0.14441 Eigenvalues --- 0.15437 0.16122 0.19188 0.22634 0.26051 Eigenvalues --- 0.34371 0.37648 0.38372 0.38923 0.39229 Eigenvalues --- 0.39824 0.40156 0.40314 0.40343 0.40452 Eigenvalues --- 0.41690 0.44709 0.49744 0.55341 0.88319 Eigenvalues --- 1.11759 2.14840 Eigenvectors required to have negative eigenvalues: D11 D21 D4 R12 D13 1 0.27990 0.26217 -0.24705 -0.23159 0.22748 R7 D3 D20 R14 A4 1 0.21675 -0.21270 -0.20311 0.20217 0.19509 RFO step: Lambda0=4.347975272D-04 Lambda=-3.76562684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.10765757 RMS(Int)= 0.00726687 Iteration 2 RMS(Cart)= 0.01129799 RMS(Int)= 0.00052679 Iteration 3 RMS(Cart)= 0.00006667 RMS(Int)= 0.00052549 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00052549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04294 0.00372 0.00000 0.00686 0.00686 2.04979 R2 2.03802 0.00090 0.00000 0.00083 0.00083 2.03885 R3 2.63671 0.00697 0.00000 0.00453 0.00453 2.64124 R4 4.69573 0.01635 0.00000 0.04095 0.04156 4.73729 R5 4.96046 -0.00623 0.00000 0.26261 0.26177 5.22223 R6 2.03261 -0.00009 0.00000 0.00204 0.00204 2.03464 R7 2.63854 -0.00698 0.00000 0.01085 0.01085 2.64939 R8 2.03286 -0.00084 0.00000 -0.00529 -0.00529 2.02757 R9 2.03541 -0.00039 0.00000 0.00013 0.00013 2.03554 R10 2.02780 0.00064 0.00000 0.00030 0.00030 2.02811 R11 2.03199 -0.00559 0.00000 0.01467 0.01539 2.04738 R12 2.62821 0.00573 0.00000 -0.01240 -0.01240 2.61581 R13 2.03409 -0.00050 0.00000 -0.00161 -0.00161 2.03248 R14 2.63203 -0.00518 0.00000 0.00752 0.00752 2.63955 R15 2.03008 0.00022 0.00000 0.00079 0.00079 2.03087 R16 2.03319 -0.00002 0.00000 0.00007 0.00007 2.03326 A1 1.93252 0.00566 0.00000 0.05120 0.04973 1.98225 A2 2.03626 -0.00357 0.00000 -0.08059 -0.08112 1.95514 A3 2.00278 -0.00438 0.00000 -0.01827 -0.01812 1.98466 A4 0.87878 0.03637 0.00000 0.04592 0.04681 0.92559 A5 1.17472 0.02671 0.00000 0.01564 0.01445 1.18916 A6 2.06589 -0.00507 0.00000 -0.00633 -0.00632 2.05958 A7 2.08310 0.01187 0.00000 0.02779 0.02779 2.11089 A8 2.06967 -0.00514 0.00000 -0.01900 -0.01902 2.05065 A9 2.06607 -0.00020 0.00000 0.00879 0.00869 2.07475 A10 2.08454 -0.00137 0.00000 -0.01938 -0.01949 2.06506 A11 1.98091 0.00048 0.00000 -0.00454 -0.00468 1.97623 A12 2.16796 -0.01471 0.00000 -0.03804 -0.03824 2.12972 A13 1.57480 0.03263 0.00000 0.00493 0.00442 1.57922 A14 2.01577 -0.00655 0.00000 -0.04674 -0.04780 1.96797 A15 2.05865 0.00277 0.00000 -0.00276 -0.00335 2.05531 A16 2.04938 -0.00179 0.00000 0.00704 0.00632 2.05570 A17 2.05714 -0.00299 0.00000 0.00298 0.00298 2.06012 A18 2.10191 0.00684 0.00000 -0.02341 -0.02343 2.07848 A19 2.06381 -0.00279 0.00000 0.01695 0.01691 2.08072 A20 2.05954 0.00059 0.00000 -0.00463 -0.00463 2.05491 A21 2.08152 -0.00058 0.00000 0.01108 0.01108 2.09260 A22 1.99200 -0.00087 0.00000 -0.00969 -0.00968 1.98232 D1 -1.99117 0.01145 0.00000 -0.02891 -0.02873 -2.01990 D2 -1.63876 0.01385 0.00000 -0.02780 -0.02927 -1.66803 D3 1.95838 0.01564 0.00000 0.02533 0.02681 1.98518 D4 2.31079 0.01803 0.00000 0.02644 0.02626 2.33705 D5 2.74198 0.00108 0.00000 -0.01641 -0.01551 2.72647 D6 -0.78280 0.00461 0.00000 -0.01369 -0.01273 -0.79554 D7 0.44015 0.00090 0.00000 0.01041 0.00945 0.44960 D8 -3.08463 0.00443 0.00000 0.01313 0.01223 -3.07241 D9 0.19125 -0.00567 0.00000 -0.07245 -0.07274 0.11851 D10 -1.98552 -0.02935 0.00000 -0.05485 -0.05473 -2.04025 D11 0.59532 0.00018 0.00000 0.00497 0.00497 0.60028 D12 3.13658 -0.00161 0.00000 -0.02343 -0.02337 3.11320 D13 -2.93029 0.00374 0.00000 0.01051 0.01045 -2.91985 D14 -0.38903 0.00195 0.00000 -0.01790 -0.01790 -0.40693 D15 -1.14939 0.00073 0.00000 -0.00779 -0.00823 -1.15762 D16 1.61982 0.00325 0.00000 -0.01437 -0.01474 1.60507 D17 2.87020 -0.00523 0.00000 0.03630 0.03643 2.90663 D18 -0.64378 -0.00270 0.00000 0.02973 0.02991 -0.61386 D19 0.33052 0.00644 0.00000 0.12407 0.12429 0.45480 D20 3.09972 0.00896 0.00000 0.11749 0.11777 -3.06569 D21 0.54427 0.00194 0.00000 0.03144 0.03148 0.57576 D22 3.09198 0.00014 0.00000 0.02237 0.02241 3.11439 D23 -2.97110 0.00444 0.00000 0.02189 0.02185 -2.94925 D24 -0.42339 0.00264 0.00000 0.01281 0.01277 -0.41061 Item Value Threshold Converged? Maximum Force 0.036374 0.000450 NO RMS Force 0.010043 0.000300 NO Maximum Displacement 0.317004 0.001800 NO RMS Displacement 0.104148 0.001200 NO Predicted change in Energy=-8.276681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116877 -0.656806 -0.180073 2 1 0 -4.141835 -1.414289 0.595928 3 1 0 -3.207470 -0.076309 -0.187341 4 6 0 -5.279218 0.119292 -0.192427 5 1 0 -5.223740 1.106047 -0.619615 6 6 0 -6.545016 -0.476697 -0.102197 7 1 0 -6.660933 -1.358442 0.498048 8 1 0 -7.411350 0.163271 -0.088824 9 6 0 -4.149642 -1.793796 -1.882035 10 1 0 -4.015748 -0.990649 -2.581208 11 1 0 -3.285744 -2.444784 -1.821101 12 6 0 -5.403009 -2.375649 -1.800771 13 1 0 -5.493482 -3.310147 -1.276062 14 6 0 -6.535406 -1.575170 -1.967902 15 1 0 -6.464205 -0.742793 -2.643947 16 1 0 -7.515305 -2.018131 -1.932324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084703 0.000000 3 H 1.078913 1.810177 0.000000 4 C 1.397683 2.065675 2.080968 0.000000 5 H 2.127438 3.000026 2.377008 1.076686 0.000000 6 C 2.436055 2.672403 3.362555 1.401995 2.125694 7 H 2.724768 2.521617 3.747003 2.137660 3.064050 8 H 3.396233 3.694226 4.211853 2.135100 2.440534 9 C 2.047070 2.506868 2.590258 2.791169 3.340131 10 H 2.426340 3.207735 2.686993 2.921404 3.115000 11 H 2.565272 2.763484 2.878363 3.633319 4.219928 12 C 2.689836 2.873837 3.565181 2.970997 3.680961 13 H 3.183779 2.987570 4.107173 3.602947 4.472857 14 C 3.144679 3.511167 4.061052 2.757086 3.275252 15 H 3.404117 4.042412 4.133453 2.856105 3.009133 16 H 4.058682 4.258753 5.037170 3.549071 4.090839 6 7 8 9 10 6 C 0.000000 7 H 1.072942 0.000000 8 H 1.077159 1.795315 0.000000 9 C 3.261961 3.487249 4.205288 0.000000 10 H 3.578665 4.076039 4.367336 1.073227 0.000000 11 H 4.177422 4.236802 5.179127 1.083429 1.795878 12 C 2.792016 2.810988 3.662009 1.384227 2.109929 13 H 3.242240 2.884365 4.141543 2.114811 3.044204 14 C 2.165084 2.478637 2.705622 2.397298 2.658287 15 H 2.556918 3.207781 2.871705 2.653736 2.461770 16 H 2.582023 2.659295 2.857938 3.373506 3.704548 11 12 13 14 15 11 H 0.000000 12 C 2.118491 0.000000 13 H 2.433110 1.075542 0.000000 14 C 3.367207 1.396790 2.138783 0.000000 15 H 3.698170 2.122098 3.066711 1.074690 0.000000 16 H 4.252480 2.146373 2.487519 1.075956 1.799363 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 -0.726807 -1.356486 -0.209059 2 1 0 -0.720858 -1.389105 -1.293255 3 1 0 -1.003023 -2.293315 0.249317 4 6 0 -1.442877 -0.259571 0.278322 5 1 0 -1.846858 -0.321693 1.274412 6 6 0 -1.264634 1.018694 -0.269270 7 1 0 -1.062967 1.109062 -1.319207 8 1 0 -1.857728 1.828899 0.120704 9 6 0 1.245400 -1.007699 0.214309 10 1 0 1.170215 -1.096580 1.281204 11 1 0 1.795134 -1.825177 -0.236623 12 6 0 1.421508 0.258582 -0.316354 13 1 0 1.716284 0.338018 -1.347658 14 6 0 0.798381 1.345982 0.300327 15 1 0 0.677302 1.313787 1.367688 16 1 0 0.946678 2.339087 -0.086238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105431 3.7320813 2.3665290 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 228.4442889048 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998167 -0.003304 -0.003625 0.060319 Ang= -6.94 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=4724481. 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) = -231.609924527 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0024 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 0.002279595 -0.004277455 0.016078948 2 1 0.008272448 -0.005044847 -0.011733977 3 1 0.004869704 -0.008677827 -0.006313675 4 6 -0.030470569 -0.009226645 -0.019460323 5 1 -0.001074337 0.000668355 0.001375063 6 6 0.024356864 0.013559269 0.008626574 7 1 0.000799518 -0.002491378 -0.002448693 8 1 -0.001287715 -0.002750264 -0.008908485 9 6 0.017770349 0.011279147 0.009170678 10 1 0.000322555 0.002063937 -0.000098603 11 1 -0.001950526 0.006356883 0.006528762 12 6 -0.031200499 0.013786588 0.006583158 13 1 -0.001968737 -0.001432532 -0.003233777 14 6 0.009220723 -0.017644877 -0.005692991 15 1 -0.000201970 0.003137285 0.004986148 16 1 0.000262596 0.000694363 0.004541191 ------------------------------------------------------------------- Cartesian Forces: Max 0.031200499 RMS 0.010535148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039590814 RMS 0.011629384 Search for a saddle point. Step number 17 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18109 -0.04577 0.01531 0.01815 0.02199 Eigenvalues --- 0.02611 0.03007 0.03342 0.03556 0.04113 Eigenvalues --- 0.05058 0.07391 0.09405 0.09639 0.11064 Eigenvalues --- 0.12228 0.12561 0.12905 0.13918 0.14417 Eigenvalues --- 0.15508 0.16297 0.19686 0.22601 0.33010 Eigenvalues --- 0.34886 0.37761 0.38670 0.39121 0.39659 Eigenvalues --- 0.40023 0.40208 0.40307 0.40388 0.40481 Eigenvalues --- 0.41664 0.46428 0.55114 0.56629 0.90001 Eigenvalues --- 1.11543 2.24343 Eigenvectors required to have negative eigenvalues: D11 D4 D21 D20 R12 1 0.27808 -0.25510 0.25486 -0.23524 -0.22765 D13 D3 R7 R14 R3 1 0.22438 -0.22124 0.21285 0.19876 -0.19317 RFO step: Lambda0=9.414285675D-04 Lambda=-4.75050901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.09368840 RMS(Int)= 0.00618449 Iteration 2 RMS(Cart)= 0.00942268 RMS(Int)= 0.00050722 Iteration 3 RMS(Cart)= 0.00004930 RMS(Int)= 0.00050657 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00050657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04979 -0.00132 0.00000 0.01362 0.01362 2.06341 R2 2.03885 -0.00052 0.00000 0.00110 0.00110 2.03995 R3 2.64124 0.00643 0.00000 0.00149 0.00149 2.64273 R4 4.73729 -0.02268 0.00000 0.07175 0.07264 4.80993 R5 5.22223 -0.00584 0.00000 0.25167 0.25070 5.47293 R6 2.03464 0.00001 0.00000 -0.00106 -0.00106 2.03358 R7 2.64939 -0.02526 0.00000 -0.01246 -0.01246 2.63693 R8 2.02757 0.00059 0.00000 -0.00139 -0.00139 2.02618 R9 2.03554 -0.00071 0.00000 0.00021 0.00021 2.03574 R10 2.02811 0.00165 0.00000 0.00308 0.00308 2.03118 R11 2.04738 0.00392 0.00000 -0.00227 -0.00177 2.04561 R12 2.61581 0.02266 0.00000 0.01211 0.01211 2.62792 R13 2.03248 -0.00017 0.00000 0.00114 0.00114 2.03362 R14 2.63955 -0.01590 0.00000 -0.00047 -0.00047 2.63908 R15 2.03087 -0.00072 0.00000 -0.00121 -0.00121 2.02966 R16 2.03326 -0.00037 0.00000 0.00137 0.00137 2.03463 A1 1.98225 -0.01467 0.00000 -0.01986 -0.02165 1.96060 A2 1.95514 0.03155 0.00000 0.05416 0.05310 2.00825 A3 1.98466 0.00698 0.00000 0.03117 0.03046 2.01511 A4 0.92559 -0.03959 0.00000 -0.05381 -0.05340 0.87218 A5 1.18916 -0.03499 0.00000 -0.07845 -0.07886 1.11031 A6 2.05958 0.00558 0.00000 0.02091 0.02092 2.08050 A7 2.11089 -0.01071 0.00000 -0.02854 -0.02853 2.08236 A8 2.05065 0.00329 0.00000 0.00797 0.00799 2.05864 A9 2.07475 0.00031 0.00000 -0.00261 -0.00261 2.07215 A10 2.06506 0.00540 0.00000 0.01093 0.01094 2.07599 A11 1.97623 0.00067 0.00000 -0.00920 -0.00920 1.96703 A12 2.12972 0.00036 0.00000 -0.05530 -0.05584 2.07388 A13 1.57922 -0.01250 0.00000 -0.00581 -0.00723 1.57199 A14 1.96797 0.00009 0.00000 -0.02925 -0.02914 1.93882 A15 2.05531 0.00186 0.00000 -0.00965 -0.01040 2.04491 A16 2.05570 0.00180 0.00000 0.02137 0.02117 2.07687 A17 2.06012 -0.00186 0.00000 -0.00142 -0.00141 2.05871 A18 2.07848 0.00999 0.00000 0.01848 0.01848 2.09696 A19 2.08072 -0.00776 0.00000 -0.01636 -0.01637 2.06435 A20 2.05491 0.00432 0.00000 0.02461 0.02449 2.07940 A21 2.09260 0.00002 0.00000 -0.00404 -0.00417 2.08843 A22 1.98232 0.00050 0.00000 -0.00591 -0.00606 1.97626 D1 -2.01990 -0.00024 0.00000 0.03162 0.03119 -1.98871 D2 -1.66803 0.00469 0.00000 0.03519 0.03491 -1.63312 D3 1.98518 -0.02588 0.00000 -0.04440 -0.04412 1.94106 D4 2.33705 -0.02095 0.00000 -0.04083 -0.04040 2.29665 D5 2.72647 0.00715 0.00000 0.01877 0.01960 2.74607 D6 -0.79554 0.00254 0.00000 0.02183 0.02263 -0.77290 D7 0.44960 -0.00746 0.00000 -0.03123 -0.03204 0.41756 D8 -3.07241 -0.01206 0.00000 -0.02817 -0.02901 -3.10141 D9 0.11851 -0.00069 0.00000 -0.05987 -0.05925 0.05926 D10 -2.04025 0.00629 0.00000 -0.01975 -0.02022 -2.06046 D11 0.60028 -0.00093 0.00000 0.00145 0.00143 0.60172 D12 3.11320 0.01001 0.00000 -0.00322 -0.00323 3.10997 D13 -2.91985 -0.00501 0.00000 0.00726 0.00727 -2.91257 D14 -0.40693 0.00593 0.00000 0.00260 0.00261 -0.40432 D15 -1.15762 -0.00571 0.00000 -0.02511 -0.02571 -1.18333 D16 1.60507 -0.00640 0.00000 -0.02678 -0.02736 1.57771 D17 2.90663 0.00143 0.00000 0.04918 0.04900 2.95563 D18 -0.61386 0.00074 0.00000 0.04751 0.04735 -0.56652 D19 0.45480 -0.00411 0.00000 0.08616 0.08691 0.54171 D20 -3.06569 -0.00479 0.00000 0.08448 0.08526 -2.98044 D21 0.57576 -0.00518 0.00000 0.01040 0.01038 0.58614 D22 3.11439 0.00359 0.00000 0.03457 0.03463 -3.13417 D23 -2.94925 -0.00452 0.00000 0.01208 0.01203 -2.93722 D24 -0.41061 0.00425 0.00000 0.03626 0.03628 -0.37434 Item Value Threshold Converged? Maximum Force 0.039591 0.000450 NO RMS Force 0.011629 0.000300 NO Maximum Displacement 0.342240 0.001800 NO RMS Displacement 0.099255 0.001200 NO Predicted change in Energy=-9.753874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.114764 -0.693478 -0.127164 2 1 0 -4.154024 -1.434070 0.674239 3 1 0 -3.177054 -0.159023 -0.146242 4 6 0 -5.260361 0.097623 -0.259404 5 1 0 -5.183734 1.055938 -0.742939 6 6 0 -6.517474 -0.504797 -0.196920 7 1 0 -6.655029 -1.343595 0.456628 8 1 0 -7.396326 0.113910 -0.269929 9 6 0 -4.149646 -1.753270 -1.850968 10 1 0 -4.050260 -0.889117 -2.482375 11 1 0 -3.273423 -2.385613 -1.915508 12 6 0 -5.405356 -2.346560 -1.779818 13 1 0 -5.483728 -3.305291 -1.297343 14 6 0 -6.557543 -1.565096 -1.889852 15 1 0 -6.544451 -0.700902 -2.527483 16 1 0 -7.525808 -2.031709 -1.826773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091909 0.000000 3 H 1.079493 1.803719 0.000000 4 C 1.398471 2.107548 2.102104 0.000000 5 H 2.140638 3.044477 2.420526 1.076125 0.000000 6 C 2.411116 2.684839 3.358650 1.395402 2.124357 7 H 2.686339 2.512085 3.723302 2.129534 3.059646 8 H 3.382441 3.714865 4.229899 2.136053 2.450860 9 C 2.023827 2.545306 2.528567 2.681897 3.191977 10 H 2.364202 3.204989 2.598662 2.716542 2.844933 11 H 2.601797 2.896150 2.845574 3.585675 4.107125 12 C 2.670127 2.901874 3.524092 2.882138 3.563879 13 H 3.172531 3.026007 4.067528 3.564693 4.406550 14 C 3.135914 3.516907 4.055234 2.665648 3.173733 15 H 3.415401 4.062352 4.159724 2.725933 2.850024 16 H 4.039153 4.240420 5.024221 3.481803 4.024124 6 7 8 9 10 6 C 0.000000 7 H 1.072208 0.000000 8 H 1.077270 1.789337 0.000000 9 C 3.146613 3.430712 4.065339 0.000000 10 H 3.384989 3.953367 4.134868 1.074855 0.000000 11 H 4.124909 4.260058 5.094494 1.082492 1.778852 12 C 2.671042 2.751239 3.506799 1.390635 2.110453 13 H 3.181561 2.880384 4.050253 2.120152 3.049103 14 C 1.997964 2.358927 2.479268 2.415552 2.663550 15 H 2.338955 3.054538 2.546794 2.701896 2.501689 16 H 2.450433 2.538834 2.654093 3.387711 3.716822 11 12 13 14 15 11 H 0.000000 12 C 2.136604 0.000000 13 H 2.472526 1.076146 0.000000 14 C 3.385166 1.396541 2.128949 0.000000 15 H 3.729931 2.136523 3.069401 1.074047 0.000000 16 H 4.268009 2.144213 2.464223 1.076682 1.795858 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 -0.904597 -1.255209 -0.268454 2 1 0 -0.916796 -1.288207 -1.359796 3 1 0 -1.266622 -2.171033 0.173710 4 6 0 -1.405459 -0.076986 0.294262 5 1 0 -1.769213 -0.092054 1.306932 6 6 0 -1.028399 1.152631 -0.247045 7 1 0 -0.869117 1.222828 -1.305030 8 1 0 -1.440746 2.055280 0.172127 9 6 0 1.048689 -1.157707 0.252166 10 1 0 0.855225 -1.190217 1.308967 11 1 0 1.565327 -2.050255 -0.076819 12 6 0 1.413182 0.070329 -0.289070 13 1 0 1.777941 0.087184 -1.301373 14 6 0 0.903989 1.253506 0.250505 15 1 0 0.713529 1.307455 1.306153 16 1 0 1.186047 2.199638 -0.179054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914731 4.0205577 2.4728234 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 231.4414258726 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997776 0.003703 0.005813 0.066297 Ang= 7.64 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=4724650. 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) = -231.612970346 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038061 0.007748326 0.017320799 2 1 0.002762020 -0.001991348 -0.016839059 3 1 0.002243923 -0.005905895 -0.005482048 4 6 -0.007912996 -0.007419238 -0.002878361 5 1 0.000874896 -0.000095585 0.000689050 6 6 0.004123515 0.005393796 0.006705394 7 1 0.001117028 -0.000702954 0.002602236 8 1 0.000242633 -0.000904128 -0.004557421 9 6 0.002786146 0.003792470 -0.005100876 10 1 -0.000448681 0.000134848 -0.001123614 11 1 -0.002077352 0.003117468 0.012779034 12 6 -0.009399477 0.002960731 0.001969887 13 1 -0.000781555 -0.001564609 -0.003892371 14 6 0.004388497 -0.000922898 -0.000645240 15 1 0.001016833 -0.002889215 -0.003502801 16 1 0.001102630 -0.000751768 0.001955392 ------------------------------------------------------------------- Cartesian Forces: Max 0.017320799 RMS 0.005337661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011918687 RMS 0.004222263 Search for a saddle point. Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18388 -0.00193 0.01531 0.01820 0.02192 Eigenvalues --- 0.02726 0.03264 0.03478 0.03688 0.04122 Eigenvalues --- 0.05093 0.07416 0.09465 0.09798 0.11229 Eigenvalues --- 0.12262 0.12748 0.13095 0.14032 0.14529 Eigenvalues --- 0.15528 0.16306 0.19672 0.22567 0.33582 Eigenvalues --- 0.35006 0.37842 0.38659 0.39128 0.39731 Eigenvalues --- 0.40114 0.40295 0.40314 0.40439 0.40672 Eigenvalues --- 0.41666 0.46564 0.55377 0.60973 0.90311 Eigenvalues --- 1.13182 2.29427 Eigenvectors required to have negative eigenvalues: D11 D4 D21 R12 D13 1 0.27304 -0.25826 0.25720 -0.22777 0.22240 D3 D20 R7 R14 R3 1 -0.21918 -0.21771 0.21306 0.19802 -0.19313 RFO step: Lambda0=7.249588647D-05 Lambda=-7.55403022D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04004270 RMS(Int)= 0.00649729 Iteration 2 RMS(Cart)= 0.00972453 RMS(Int)= 0.00019612 Iteration 3 RMS(Cart)= 0.00004901 RMS(Int)= 0.00019310 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06341 -0.01182 0.00000 -0.00180 -0.00180 2.06161 R2 2.03995 -0.00088 0.00000 -0.00009 -0.00009 2.03986 R3 2.64273 -0.00108 0.00000 -0.00440 -0.00440 2.63833 R4 4.80993 0.00875 0.00000 -0.11899 -0.11873 4.69120 R5 5.47293 -0.01192 0.00000 -0.25448 -0.25476 5.21817 R6 2.03358 -0.00033 0.00000 -0.00038 -0.00038 2.03320 R7 2.63693 -0.00636 0.00000 0.00006 0.00006 2.63698 R8 2.02618 0.00199 0.00000 0.00027 0.00027 2.02644 R9 2.03574 -0.00041 0.00000 -0.00032 -0.00032 2.03543 R10 2.03118 0.00073 0.00000 -0.00113 -0.00113 2.03005 R11 2.04561 0.00019 0.00000 -0.00426 -0.00413 2.04148 R12 2.62792 0.00446 0.00000 -0.00066 -0.00066 2.62726 R13 2.03362 -0.00029 0.00000 0.00026 0.00026 2.03388 R14 2.63908 -0.00775 0.00000 0.00055 0.00055 2.63963 R15 2.02966 -0.00023 0.00000 0.00070 0.00070 2.03036 R16 2.03463 -0.00055 0.00000 0.00036 0.00036 2.03499 A1 1.96060 0.00497 0.00000 0.00109 0.00068 1.96128 A2 2.00825 -0.00601 0.00000 0.02804 0.02771 2.03596 A3 2.01511 0.00432 0.00000 0.00418 0.00380 2.01891 A4 0.87218 0.00082 0.00000 0.04839 0.04820 0.92038 A5 1.11031 0.00112 0.00000 0.07609 0.07626 1.18657 A6 2.08050 -0.00173 0.00000 -0.00110 -0.00111 2.07939 A7 2.08236 -0.00037 0.00000 0.00281 0.00281 2.08517 A8 2.05864 0.00256 0.00000 0.00018 0.00017 2.05882 A9 2.07215 -0.00226 0.00000 -0.00312 -0.00312 2.06903 A10 2.07599 0.00170 0.00000 -0.00077 -0.00077 2.07523 A11 1.96703 0.00159 0.00000 0.00269 0.00269 1.96972 A12 2.07388 0.00001 0.00000 0.02591 0.02537 2.09925 A13 1.57199 0.01189 0.00000 0.02578 0.02509 1.59708 A14 1.93882 0.00227 0.00000 0.01114 0.01110 1.94992 A15 2.04491 -0.00246 0.00000 0.00970 0.00913 2.05404 A16 2.07687 -0.00053 0.00000 -0.00424 -0.00419 2.07268 A17 2.05871 0.00049 0.00000 -0.00261 -0.00261 2.05610 A18 2.09696 -0.00035 0.00000 0.00945 0.00945 2.10641 A19 2.06435 0.00068 0.00000 -0.00567 -0.00568 2.05867 A20 2.07940 -0.00298 0.00000 0.00748 0.00744 2.08684 A21 2.08843 -0.00102 0.00000 -0.00054 -0.00058 2.08785 A22 1.97626 0.00212 0.00000 0.00159 0.00154 1.97780 D1 -1.98871 0.00595 0.00000 0.02495 0.02512 -1.96359 D2 -1.63312 0.00777 0.00000 0.01763 0.01756 -1.61556 D3 1.94106 0.00036 0.00000 -0.01186 -0.01179 1.92927 D4 2.29665 0.00219 0.00000 -0.01918 -0.01935 2.27730 D5 2.74607 0.00552 0.00000 0.01763 0.01772 2.76379 D6 -0.77290 0.00743 0.00000 0.02322 0.02330 -0.74960 D7 0.41756 -0.00034 0.00000 -0.01942 -0.01950 0.39806 D8 -3.10141 0.00158 0.00000 -0.01383 -0.01392 -3.11533 D9 0.05926 0.00258 0.00000 0.08849 0.08881 0.14807 D10 -2.06046 -0.00217 0.00000 0.05153 0.05108 -2.00938 D11 0.60172 0.00097 0.00000 0.00008 0.00008 0.60180 D12 3.10997 0.00324 0.00000 -0.00097 -0.00097 3.10900 D13 -2.91257 0.00195 0.00000 0.00531 0.00531 -2.90726 D14 -0.40432 0.00422 0.00000 0.00426 0.00426 -0.40006 D15 -1.18333 0.00433 0.00000 0.00006 0.00000 -1.18333 D16 1.57771 0.00686 0.00000 0.00214 0.00208 1.57979 D17 2.95563 -0.00213 0.00000 -0.04931 -0.04947 2.90617 D18 -0.56652 0.00039 0.00000 -0.04723 -0.04739 -0.61390 D19 0.54171 -0.00201 0.00000 -0.07715 -0.07694 0.46477 D20 -2.98044 0.00052 0.00000 -0.07507 -0.07486 -3.05529 D21 0.58614 0.00278 0.00000 -0.02940 -0.02940 0.55673 D22 -3.13417 -0.00010 0.00000 -0.01273 -0.01272 3.13630 D23 -2.93722 0.00527 0.00000 -0.02664 -0.02666 -2.96388 D24 -0.37434 0.00238 0.00000 -0.00998 -0.00997 -0.38431 Item Value Threshold Converged? Maximum Force 0.011919 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.166976 0.001800 NO RMS Displacement 0.041094 0.001200 NO Predicted change in Energy=-2.775358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110881 -0.668252 -0.145100 2 1 0 -4.110614 -1.443144 0.622840 3 1 0 -3.181431 -0.120195 -0.176103 4 6 0 -5.270630 0.100744 -0.258434 5 1 0 -5.213904 1.068808 -0.724525 6 6 0 -6.517096 -0.523516 -0.196359 7 1 0 -6.633148 -1.373277 0.447356 8 1 0 -7.406014 0.081975 -0.254285 9 6 0 -4.150060 -1.765867 -1.838253 10 1 0 -4.011012 -0.928475 -2.496635 11 1 0 -3.285552 -2.413607 -1.827148 12 6 0 -5.415613 -2.338442 -1.779736 13 1 0 -5.510687 -3.298636 -1.302896 14 6 0 -6.561640 -1.548169 -1.894786 15 1 0 -6.537303 -0.664755 -2.505821 16 1 0 -7.533394 -2.010241 -1.851967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090958 0.000000 3 H 1.079446 1.803298 0.000000 4 C 1.396144 2.122704 2.102462 0.000000 5 H 2.137703 3.056558 2.417735 1.075922 0.000000 6 C 2.411109 2.703323 3.360020 1.395432 2.124327 7 H 2.685125 2.529595 3.724683 2.127753 3.057996 8 H 3.381222 3.735639 4.230140 2.135470 2.449553 9 C 2.018183 2.482476 2.531644 2.689934 3.226072 10 H 2.367996 3.163216 2.593529 2.766853 2.928560 11 H 2.560609 2.761335 2.827814 3.566982 4.130562 12 C 2.676545 2.876970 3.533246 2.878369 3.572606 13 H 3.196696 3.018528 4.098485 3.564311 4.415560 14 C 3.137176 3.515252 4.052011 2.657681 3.167724 15 H 3.385342 4.035249 4.121409 2.690947 2.815962 16 H 4.053137 4.261653 5.031935 3.480762 4.016429 6 7 8 9 10 6 C 0.000000 7 H 1.072348 0.000000 8 H 1.077103 1.790916 0.000000 9 C 3.137214 3.397626 4.065060 0.000000 10 H 3.425743 3.967434 4.192277 1.074257 0.000000 11 H 4.083478 4.178762 5.067547 1.080307 1.783291 12 C 2.648453 2.715488 3.485272 1.390285 2.115386 13 H 3.152551 2.833780 4.015020 2.118323 3.048230 14 C 1.984074 2.349751 2.462028 2.422046 2.692944 15 H 2.313865 3.038494 2.526199 2.712384 2.540035 16 H 2.446273 2.550109 2.635561 3.392176 3.740720 11 12 13 14 15 11 H 0.000000 12 C 2.131914 0.000000 13 H 2.451396 1.076285 0.000000 14 C 3.389146 1.396834 2.125787 0.000000 15 H 3.754060 2.141639 3.072182 1.074420 0.000000 16 H 4.267022 2.144278 2.460241 1.076870 1.797235 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 -0.954539 -1.224524 -0.246126 2 1 0 -0.913855 -1.297712 -1.333866 3 1 0 -1.355203 -2.116550 0.210996 4 6 0 -1.410892 -0.016082 0.283616 5 1 0 -1.800148 0.002600 1.286481 6 6 0 -0.968377 1.186437 -0.268977 7 1 0 -0.785428 1.228605 -1.324762 8 1 0 -1.349668 2.112750 0.126892 9 6 0 1.004335 -1.199476 0.238897 10 1 0 0.839891 -1.264883 1.298477 11 1 0 1.449025 -2.102567 -0.153200 12 6 0 1.412016 0.025417 -0.277168 13 1 0 1.789087 0.045135 -1.285045 14 6 0 0.940985 1.221551 0.269219 15 1 0 0.713310 1.271921 1.318030 16 1 0 1.271827 2.160756 -0.140766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5870768 4.0486012 2.4766115 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 231.6981210576 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.000560 0.002941 0.018875 Ang= 2.19 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) = -231.615160808 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.000295568 0.004755213 0.017213940 2 1 0.000615484 0.001738124 -0.013750951 3 1 0.002082891 -0.005774563 -0.005743317 4 6 -0.005700248 -0.007445837 -0.001856727 5 1 0.001054045 -0.000054572 0.000605997 6 6 0.001915750 0.003314743 0.006648289 7 1 0.000595331 -0.000008999 0.003066933 8 1 0.000116600 -0.000645195 -0.003774135 9 6 0.001417633 0.003150881 -0.005828047 10 1 -0.000455152 0.000663091 -0.000705484 11 1 -0.001619805 0.002659969 0.009248012 12 6 -0.006313296 0.001876406 0.000968612 13 1 -0.000846961 -0.001275677 -0.003278071 14 6 0.004452444 0.002115588 0.000656509 15 1 0.001163549 -0.004499536 -0.005505772 16 1 0.001226167 -0.000569636 0.002034212 ------------------------------------------------------------------- Cartesian Forces: Max 0.017213940 RMS 0.004656139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015537731 RMS 0.004778775 Search for a saddle point. Step number 19 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18758 0.00934 0.01451 0.01721 0.02201 Eigenvalues --- 0.02439 0.03023 0.03314 0.04016 0.04301 Eigenvalues --- 0.05492 0.07397 0.09476 0.10081 0.11296 Eigenvalues --- 0.12264 0.12952 0.13198 0.14147 0.14616 Eigenvalues --- 0.15550 0.16327 0.19737 0.22553 0.33962 Eigenvalues --- 0.34339 0.38073 0.38677 0.39128 0.39749 Eigenvalues --- 0.40138 0.40300 0.40331 0.40461 0.40935 Eigenvalues --- 0.41793 0.46549 0.55428 0.63364 0.91440 Eigenvalues --- 1.17115 2.31874 Eigenvectors required to have negative eigenvalues: D11 D21 D4 R12 D3 1 0.26463 0.26150 -0.25524 -0.22706 -0.22283 D20 D13 R7 R14 R3 1 -0.22212 0.21847 0.21093 0.19214 -0.19191 RFO step: Lambda0=4.874235036D-07 Lambda=-6.37934394D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.04646666 RMS(Int)= 0.00773712 Iteration 2 RMS(Cart)= 0.01127869 RMS(Int)= 0.00086143 Iteration 3 RMS(Cart)= 0.00006795 RMS(Int)= 0.00086005 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00086005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06161 -0.01554 0.00000 -0.04093 -0.04093 2.02068 R2 2.03986 -0.00097 0.00000 -0.00538 -0.00538 2.03448 R3 2.63833 -0.00137 0.00000 -0.00367 -0.00367 2.63466 R4 4.69120 0.01116 0.00000 -0.08682 -0.08626 4.60494 R5 5.21817 -0.00935 0.00000 -0.26226 -0.26291 4.95526 R6 2.03320 -0.00026 0.00000 -0.00040 -0.00040 2.03279 R7 2.63698 -0.00327 0.00000 -0.00181 -0.00181 2.63518 R8 2.02644 0.00178 0.00000 0.00280 0.00280 2.02925 R9 2.03543 -0.00026 0.00000 0.00059 0.00059 2.03602 R10 2.03005 0.00089 0.00000 0.00121 0.00121 2.03126 R11 2.04148 -0.00024 0.00000 -0.00554 -0.00522 2.03626 R12 2.62726 0.00104 0.00000 -0.00148 -0.00148 2.62578 R13 2.03388 -0.00024 0.00000 0.00021 0.00021 2.03409 R14 2.63963 -0.00705 0.00000 -0.00823 -0.00823 2.63141 R15 2.03036 -0.00054 0.00000 -0.00123 -0.00123 2.02912 R16 2.03499 -0.00078 0.00000 -0.00247 -0.00247 2.03252 A1 1.96128 0.00726 0.00000 0.03313 0.02985 1.99112 A2 2.03596 -0.01078 0.00000 0.01253 0.00977 2.04573 A3 2.01891 0.00510 0.00000 0.05003 0.04715 2.06606 A4 0.92038 -0.00028 0.00000 0.02590 0.02649 0.94687 A5 1.18657 0.00064 0.00000 0.04054 0.03992 1.22649 A6 2.07939 -0.00250 0.00000 0.00066 -0.00004 2.07935 A7 2.08517 0.00080 0.00000 0.01279 0.01212 2.09729 A8 2.05882 0.00247 0.00000 0.00811 0.00745 2.06627 A9 2.06903 -0.00197 0.00000 0.03064 0.02883 2.09786 A10 2.07523 0.00123 0.00000 0.01596 0.01415 2.08938 A11 1.96972 0.00109 0.00000 0.01346 0.01141 1.98113 A12 2.09925 0.00055 0.00000 0.03925 0.03877 2.13803 A13 1.59708 0.01093 0.00000 0.00276 0.00183 1.59890 A14 1.94992 0.00299 0.00000 0.02386 0.02354 1.97346 A15 2.05404 -0.00330 0.00000 0.01654 0.01587 2.06991 A16 2.07268 -0.00073 0.00000 -0.00898 -0.00944 2.06324 A17 2.05610 0.00152 0.00000 0.00038 0.00027 2.05637 A18 2.10641 -0.00358 0.00000 -0.00021 -0.00031 2.10610 A19 2.05867 0.00268 0.00000 0.00835 0.00826 2.06694 A20 2.08684 -0.00452 0.00000 -0.01649 -0.01650 2.07034 A21 2.08785 -0.00064 0.00000 0.00379 0.00378 2.09164 A22 1.97780 0.00227 0.00000 0.02070 0.02069 1.99849 D1 -1.96359 0.00744 0.00000 0.11624 0.11639 -1.84720 D2 -1.61556 0.00795 0.00000 0.12948 0.12967 -1.48588 D3 1.92927 0.00305 0.00000 -0.01693 -0.01712 1.91214 D4 2.27730 0.00356 0.00000 -0.00369 -0.00384 2.27346 D5 2.76379 0.00559 0.00000 0.01458 0.01532 2.77911 D6 -0.74960 0.00844 0.00000 0.08063 0.08132 -0.66828 D7 0.39806 0.00045 0.00000 -0.11510 -0.11579 0.28227 D8 -3.11533 0.00331 0.00000 -0.04905 -0.04979 3.11806 D9 0.14807 0.00428 0.00000 0.02419 0.02439 0.17247 D10 -2.00938 0.00027 0.00000 -0.01464 -0.01465 -2.02403 D11 0.60180 0.00129 0.00000 -0.11220 -0.11274 0.48906 D12 3.10900 0.00224 0.00000 -0.00718 -0.00687 3.10213 D13 -2.90726 0.00306 0.00000 -0.04851 -0.04882 -2.95608 D14 -0.40006 0.00402 0.00000 0.05651 0.05705 -0.34301 D15 -1.18333 0.00553 0.00000 0.02549 0.02514 -1.15818 D16 1.57979 0.00796 0.00000 0.05221 0.05183 1.63162 D17 2.90617 -0.00104 0.00000 -0.03027 -0.03033 2.87584 D18 -0.61390 0.00139 0.00000 -0.00355 -0.00364 -0.61754 D19 0.46477 -0.00065 0.00000 -0.08579 -0.08535 0.37943 D20 -3.05529 0.00177 0.00000 -0.05907 -0.05866 -3.11395 D21 0.55673 0.00509 0.00000 0.00249 0.00245 0.55919 D22 3.13630 0.00012 0.00000 0.02470 0.02466 -3.12222 D23 -2.96388 0.00727 0.00000 0.02757 0.02760 -2.93627 D24 -0.38431 0.00230 0.00000 0.04977 0.04981 -0.33449 Item Value Threshold Converged? Maximum Force 0.015538 0.000450 NO RMS Force 0.004779 0.000300 NO Maximum Displacement 0.187030 0.001800 NO RMS Displacement 0.054019 0.001200 NO Predicted change in Energy=-3.754674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.113163 -0.664708 -0.139785 2 1 0 -4.114108 -1.451698 0.584123 3 1 0 -3.161315 -0.175071 -0.255162 4 6 0 -5.271178 0.104247 -0.247047 5 1 0 -5.211485 1.081721 -0.692166 6 6 0 -6.524366 -0.496449 -0.131958 7 1 0 -6.644375 -1.387471 0.455233 8 1 0 -7.413643 0.109979 -0.179498 9 6 0 -4.158013 -1.742426 -1.834901 10 1 0 -4.000327 -0.927222 -2.517526 11 1 0 -3.293714 -2.377013 -1.728176 12 6 0 -5.415662 -2.330732 -1.780709 13 1 0 -5.502451 -3.286894 -1.294038 14 6 0 -6.566248 -1.563904 -1.945411 15 1 0 -6.525382 -0.707367 -2.591668 16 1 0 -7.533551 -2.030041 -1.883164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069298 0.000000 3 H 1.076601 1.800552 0.000000 4 C 1.394200 2.109649 2.128286 0.000000 5 H 2.135755 3.041605 2.444114 1.075709 0.000000 6 C 2.417079 2.689724 3.380618 1.394476 2.127936 7 H 2.698790 2.534362 3.755833 2.145715 3.076785 8 H 3.390411 3.729461 4.262542 2.143538 2.461018 9 C 2.009205 2.436827 2.438357 2.677801 3.223578 10 H 2.394848 3.147737 2.527443 2.798940 2.972322 11 H 2.475171 2.622209 2.652518 3.501536 4.088276 12 C 2.676708 2.838868 3.472210 2.881339 3.587680 13 H 3.184067 2.970342 4.030338 3.556616 4.419469 14 C 3.175919 3.524787 4.047143 2.710051 3.225731 15 H 3.439818 4.056343 4.130320 2.780106 2.921518 16 H 4.074624 4.256122 5.020732 3.514313 4.061223 6 7 8 9 10 6 C 0.000000 7 H 1.073833 0.000000 8 H 1.077417 1.799170 0.000000 9 C 3.170505 3.398927 4.095228 0.000000 10 H 3.499611 4.005012 4.265312 1.074895 0.000000 11 H 4.064671 4.119879 5.055428 1.077545 1.795625 12 C 2.704108 2.720094 3.537354 1.389504 2.125067 13 H 3.190819 2.823428 4.053838 2.117883 3.053089 14 C 2.104715 2.408386 2.576512 2.417371 2.704927 15 H 2.468736 3.124149 2.697337 2.692301 2.535693 16 H 2.537141 2.582950 2.737982 3.388114 3.755303 11 12 13 14 15 11 H 0.000000 12 C 2.123102 0.000000 13 H 2.427937 1.076396 0.000000 14 C 3.379026 1.392480 2.127122 0.000000 15 H 3.738585 2.127075 3.063363 1.073767 0.000000 16 H 4.256833 2.141581 2.460105 1.075562 1.807720 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 -0.978338 -1.207956 -0.238146 2 1 0 -0.916370 -1.276523 -1.303442 3 1 0 -1.286941 -2.119977 0.243572 4 6 0 -1.410565 0.004002 0.298633 5 1 0 -1.805345 0.022637 1.299108 6 6 0 -1.010236 1.208573 -0.278696 7 1 0 -0.773902 1.253737 -1.325225 8 1 0 -1.377795 2.139791 0.119502 9 6 0 0.975249 -1.210071 0.231317 10 1 0 0.858201 -1.296533 1.296317 11 1 0 1.322871 -2.119465 -0.230488 12 6 0 1.409180 0.000933 -0.293940 13 1 0 1.760842 0.010103 -1.311229 14 6 0 1.018109 1.206365 0.283121 15 1 0 0.850680 1.238714 1.343260 16 1 0 1.347368 2.136442 -0.145108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653608 3.9576262 2.4459011 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 230.6846233840 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.001234 -0.005831 0.008417 Ang= -1.18 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=4724592. 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) = -231.618287883 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003717741 -0.001378815 -0.011394001 2 1 0.001723841 -0.005894483 -0.000354084 3 1 0.000029318 -0.000166787 0.001564689 4 6 -0.020052023 -0.004433584 0.005246413 5 1 -0.000139663 -0.000601374 -0.000121389 6 6 0.012874791 0.010230061 0.001612137 7 1 0.002254372 0.001783763 0.001827160 8 1 0.001140273 -0.001193053 -0.004866101 9 6 0.008330224 0.006531111 0.007157697 10 1 -0.000590640 0.000189067 -0.000085148 11 1 -0.000140739 0.001384425 0.002091663 12 6 -0.020445303 0.003652110 -0.001544474 13 1 -0.000913719 -0.000348481 -0.001706199 14 6 0.012745702 -0.010970370 -0.003038120 15 1 -0.000841038 0.000703864 0.001513891 16 1 0.000306861 0.000512546 0.002095868 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445303 RMS 0.006215582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019400032 RMS 0.004296858 Search for a saddle point. Step number 20 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20499 0.00904 0.01292 0.01679 0.02064 Eigenvalues --- 0.03026 0.03136 0.03329 0.04119 0.04542 Eigenvalues --- 0.05573 0.07387 0.09459 0.10089 0.11737 Eigenvalues --- 0.12301 0.12928 0.13414 0.14335 0.14872 Eigenvalues --- 0.15737 0.16406 0.19687 0.22585 0.34052 Eigenvalues --- 0.34400 0.38245 0.38729 0.39139 0.39757 Eigenvalues --- 0.40139 0.40301 0.40329 0.40464 0.40943 Eigenvalues --- 0.42187 0.46594 0.55674 0.64068 0.91607 Eigenvalues --- 1.17866 2.33381 Eigenvectors required to have negative eigenvalues: D11 D20 D21 D13 R12 1 0.34390 -0.27652 0.24607 0.24047 -0.22801 R7 D4 R14 R4 D24 1 0.22384 -0.21690 0.20220 0.19479 -0.19308 RFO step: Lambda0=1.293830123D-03 Lambda=-4.18837803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05438859 RMS(Int)= 0.00271922 Iteration 2 RMS(Cart)= 0.00379828 RMS(Int)= 0.00076341 Iteration 3 RMS(Cart)= 0.00000961 RMS(Int)= 0.00076338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02068 0.00727 0.00000 0.01329 0.01329 2.03397 R2 2.03448 -0.00022 0.00000 -0.00453 -0.00453 2.02995 R3 2.63466 0.00616 0.00000 -0.00677 -0.00677 2.62789 R4 4.60494 -0.00291 0.00000 -0.14316 -0.14337 4.46157 R5 4.95526 -0.00391 0.00000 -0.12266 -0.12238 4.83288 R6 2.03279 -0.00050 0.00000 -0.00012 -0.00012 2.03268 R7 2.63518 -0.01940 0.00000 -0.02566 -0.02566 2.60951 R8 2.02925 -0.00073 0.00000 0.00106 0.00106 2.03031 R9 2.03602 -0.00140 0.00000 -0.00622 -0.00622 2.02980 R10 2.03126 0.00011 0.00000 0.00047 0.00047 2.03173 R11 2.03626 0.00045 0.00000 0.00545 0.00524 2.04151 R12 2.62578 0.01091 0.00000 0.00205 0.00205 2.62783 R13 2.03409 -0.00039 0.00000 -0.00018 -0.00018 2.03392 R14 2.63141 -0.01553 0.00000 -0.01966 -0.01966 2.61174 R15 2.02912 -0.00038 0.00000 -0.00157 -0.00157 2.02756 R16 2.03252 -0.00038 0.00000 -0.00025 -0.00025 2.03227 A1 1.99112 -0.00212 0.00000 0.02474 0.02175 2.01288 A2 2.04573 0.00534 0.00000 0.04205 0.03914 2.08486 A3 2.06606 -0.00293 0.00000 0.01089 0.00760 2.07366 A4 0.94687 -0.00324 0.00000 0.06265 0.06280 1.00967 A5 1.22649 -0.00371 0.00000 0.06149 0.06142 1.28791 A6 2.07935 -0.00217 0.00000 -0.02990 -0.02989 2.04946 A7 2.09729 0.00259 0.00000 0.01394 0.01393 2.11122 A8 2.06627 -0.00070 0.00000 0.01367 0.01366 2.07993 A9 2.09786 -0.00333 0.00000 -0.06444 -0.06557 2.03229 A10 2.08938 0.00150 0.00000 0.00801 0.00689 2.09627 A11 1.98113 0.00229 0.00000 0.01864 0.01729 1.99842 A12 2.13803 -0.00325 0.00000 0.00284 0.00257 2.14059 A13 1.59890 0.00621 0.00000 -0.03223 -0.03224 1.56666 A14 1.97346 -0.00009 0.00000 0.01016 0.01016 1.98362 A15 2.06991 -0.00031 0.00000 -0.00392 -0.00419 2.06572 A16 2.06324 -0.00131 0.00000 0.01329 0.01302 2.07626 A17 2.05637 -0.00002 0.00000 0.01030 0.01013 2.06650 A18 2.10610 0.00236 0.00000 0.00197 0.00178 2.10788 A19 2.06694 -0.00208 0.00000 -0.00128 -0.00150 2.06543 A20 2.07034 0.00225 0.00000 0.01720 0.01710 2.08744 A21 2.09164 -0.00033 0.00000 -0.00677 -0.00686 2.08477 A22 1.99849 -0.00029 0.00000 0.00166 0.00155 2.00004 D1 -1.84720 0.00064 0.00000 0.07221 0.07244 -1.77476 D2 -1.48588 0.00247 0.00000 0.08000 0.08102 -1.40486 D3 1.91214 0.00134 0.00000 -0.04858 -0.04960 1.86255 D4 2.27346 0.00316 0.00000 -0.04079 -0.04102 2.23244 D5 2.77911 0.00235 0.00000 0.08536 0.08542 2.86453 D6 -0.66828 0.00117 0.00000 0.07921 0.07932 -0.58896 D7 0.28227 0.00261 0.00000 -0.04636 -0.04648 0.23580 D8 3.11806 0.00143 0.00000 -0.05251 -0.05257 3.06550 D9 0.17247 -0.00200 0.00000 -0.03611 -0.03595 0.13651 D10 -2.02403 -0.00500 0.00000 -0.00649 -0.00638 -2.03041 D11 0.48906 0.00297 0.00000 0.12607 0.12577 0.61483 D12 3.10213 0.00461 0.00000 0.05115 0.05151 -3.12955 D13 -2.95608 0.00154 0.00000 0.11244 0.11208 -2.84400 D14 -0.34301 0.00318 0.00000 0.03752 0.03782 -0.30519 D15 -1.15818 -0.00134 0.00000 -0.00021 0.00001 -1.15818 D16 1.63162 -0.00098 0.00000 0.03423 0.03455 1.66618 D17 2.87584 -0.00167 0.00000 0.02145 0.02131 2.89715 D18 -0.61754 -0.00131 0.00000 0.05589 0.05585 -0.56168 D19 0.37943 0.00112 0.00000 -0.01383 -0.01408 0.36535 D20 -3.11395 0.00148 0.00000 0.02060 0.02047 -3.09348 D21 0.55919 -0.00165 0.00000 0.02522 0.02526 0.58444 D22 -3.12222 0.00157 0.00000 0.05027 0.05035 -3.07187 D23 -2.93627 -0.00088 0.00000 0.06215 0.06207 -2.87420 D24 -0.33449 0.00234 0.00000 0.08719 0.08716 -0.24733 Item Value Threshold Converged? Maximum Force 0.019400 0.000450 NO RMS Force 0.004297 0.000300 NO Maximum Displacement 0.193409 0.001800 NO RMS Displacement 0.054112 0.001200 NO Predicted change in Energy=-1.734673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.127312 -0.675088 -0.121678 2 1 0 -4.131701 -1.538406 0.521088 3 1 0 -3.171998 -0.200046 -0.246666 4 6 0 -5.279277 0.094753 -0.240591 5 1 0 -5.177206 1.076338 -0.668476 6 6 0 -6.530951 -0.485049 -0.177244 7 1 0 -6.639617 -1.316481 0.494497 8 1 0 -7.411478 0.121147 -0.281846 9 6 0 -4.154343 -1.724211 -1.832442 10 1 0 -4.026992 -0.877260 -2.482362 11 1 0 -3.272871 -2.343243 -1.749419 12 6 0 -5.407115 -2.324254 -1.767251 13 1 0 -5.486999 -3.293880 -1.306956 14 6 0 -6.558491 -1.576359 -1.925735 15 1 0 -6.555742 -0.733373 -2.589481 16 1 0 -7.516890 -2.049638 -1.807290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076329 0.000000 3 H 1.074202 1.817053 0.000000 4 C 1.390619 2.136421 2.127809 0.000000 5 H 2.113945 3.056964 2.414113 1.075645 0.000000 6 C 2.411780 2.711757 3.371737 1.380895 2.124115 7 H 2.665095 2.517856 3.717543 2.093433 3.035907 8 H 3.383104 3.762413 4.251775 2.132763 2.460456 9 C 2.007014 2.360961 2.408894 2.666102 3.200648 10 H 2.371448 3.077139 2.487563 2.745645 2.903399 11 H 2.482408 2.557450 2.619492 3.499437 4.060600 12 C 2.658111 2.735093 3.438050 2.863325 3.581088 13 H 3.179890 2.874068 4.006901 3.558527 4.427463 14 C 3.158725 3.446403 4.022666 2.696055 3.244295 15 H 3.462762 4.024884 4.150054 2.798650 2.977528 16 H 4.027396 4.140314 4.973391 3.472732 4.067277 6 7 8 9 10 6 C 0.000000 7 H 1.074394 0.000000 8 H 1.074124 1.807001 0.000000 9 C 3.150154 3.428918 4.051990 0.000000 10 H 3.425961 3.985024 4.158586 1.075147 0.000000 11 H 4.066904 4.174252 5.035381 1.080318 1.804165 12 C 2.678396 2.765895 3.493406 1.390589 2.123655 13 H 3.202438 2.912708 4.051774 2.125080 3.058308 14 C 2.061294 2.435496 2.512266 2.410496 2.684597 15 H 2.425112 3.139741 2.605316 2.705843 2.535105 16 H 2.465170 2.570088 2.655259 3.378351 3.742937 11 12 13 14 15 11 H 0.000000 12 C 2.134403 0.000000 13 H 2.449867 1.076303 0.000000 14 C 3.378535 1.382075 2.116804 0.000000 15 H 3.751617 2.127512 3.056677 1.072936 0.000000 16 H 4.254557 2.127949 2.432884 1.075430 1.807811 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 -0.937068 -1.230856 -0.259140 2 1 0 -0.753934 -1.298878 -1.317592 3 1 0 -1.199669 -2.154621 0.222118 4 6 0 -1.408041 -0.037778 0.278048 5 1 0 -1.825363 -0.071175 1.268877 6 6 0 -1.025698 1.179280 -0.250584 7 1 0 -0.885166 1.215555 -1.315130 8 1 0 -1.389123 2.092743 0.182141 9 6 0 1.001977 -1.177702 0.256013 10 1 0 0.835080 -1.232847 1.316694 11 1 0 1.389566 -2.091758 -0.169855 12 6 0 1.397729 0.039361 -0.287933 13 1 0 1.783956 0.049733 -1.292496 14 6 0 0.969918 1.232572 0.262848 15 1 0 0.815983 1.302180 1.322400 16 1 0 1.235763 2.159802 -0.212674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5962014 4.0272681 2.4730683 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 231.8388149369 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.001134 0.002949 -0.015535 Ang= 1.82 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) = -231.618346221 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 0.001596169 -0.009305456 -0.008246170 2 1 0.001378628 0.004015226 0.001982648 3 1 0.001239610 0.000747151 0.004995770 4 6 0.000479356 0.007381163 0.000863491 5 1 -0.001386040 -0.000234086 -0.001798319 6 6 0.004875094 0.000925958 0.008741420 7 1 -0.004310648 -0.002350744 -0.003132857 8 1 -0.000480028 0.000117979 -0.001990596 9 6 0.002348354 0.003191008 0.000849017 10 1 0.000308175 -0.001823338 -0.001710045 11 1 -0.002289234 0.002720301 0.002541528 12 6 -0.004089360 -0.003509888 -0.005588109 13 1 0.000307200 0.000500847 0.000092288 14 6 -0.000034882 -0.002615307 0.003597215 15 1 -0.000005534 0.000708654 0.000549842 16 1 0.000063142 -0.000469468 -0.001747123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009305456 RMS 0.003330179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010395633 RMS 0.003038960 Search for a saddle point. Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 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 --- -0.19511 0.00542 0.01340 0.01688 0.02157 Eigenvalues --- 0.03109 0.03279 0.03336 0.04246 0.04422 Eigenvalues --- 0.06154 0.07362 0.09454 0.10084 0.11996 Eigenvalues --- 0.12624 0.13001 0.13736 0.14287 0.15112 Eigenvalues --- 0.15883 0.16508 0.19695 0.22629 0.34167 Eigenvalues --- 0.34341 0.38259 0.38723 0.39142 0.39771 Eigenvalues --- 0.40137 0.40300 0.40328 0.40465 0.40927 Eigenvalues --- 0.42196 0.46646 0.55739 0.63916 0.92235 Eigenvalues --- 1.19403 2.33623 Eigenvectors required to have negative eigenvalues: D11 D20 D21 R4 R12 1 -0.32476 0.28981 -0.24129 -0.23655 0.22508 R7 D24 D13 D4 R14 1 -0.22340 0.22222 -0.21646 0.20483 -0.20449 RFO step: Lambda0=3.520573132D-04 Lambda=-2.05127205D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01996167 RMS(Int)= 0.00043271 Iteration 2 RMS(Cart)= 0.00048653 RMS(Int)= 0.00018875 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03397 -0.00183 0.00000 -0.00274 -0.00274 2.03123 R2 2.02995 0.00085 0.00000 0.00292 0.00292 2.03287 R3 2.62789 0.00368 0.00000 -0.00198 -0.00198 2.62591 R4 4.46157 0.00511 0.00000 0.05226 0.05229 4.51386 R5 4.83288 -0.00356 0.00000 -0.00274 -0.00278 4.83010 R6 2.03268 0.00037 0.00000 -0.00011 -0.00011 2.03256 R7 2.60951 0.00064 0.00000 0.01388 0.01388 2.62339 R8 2.03031 0.00030 0.00000 0.00161 0.00161 2.03192 R9 2.02980 0.00065 0.00000 0.00372 0.00372 2.03352 R10 2.03173 -0.00037 0.00000 -0.00166 -0.00166 2.03007 R11 2.04151 -0.00260 0.00000 -0.00578 -0.00574 2.03577 R12 2.62783 0.00557 0.00000 -0.00315 -0.00315 2.62468 R13 2.03392 -0.00043 0.00000 -0.00060 -0.00060 2.03331 R14 2.61174 -0.00158 0.00000 0.00878 0.00878 2.62052 R15 2.02756 0.00022 0.00000 0.00115 0.00115 2.02871 R16 2.03227 -0.00004 0.00000 0.00034 0.00034 2.03261 A1 2.01288 -0.00442 0.00000 -0.01610 -0.01646 1.99641 A2 2.08486 0.00430 0.00000 -0.00801 -0.00840 2.07647 A3 2.07366 -0.00158 0.00000 0.00104 0.00054 2.07420 A4 1.00967 0.00396 0.00000 -0.00779 -0.00777 1.00190 A5 1.28791 0.00072 0.00000 -0.00969 -0.00972 1.27819 A6 2.04946 0.00076 0.00000 0.01398 0.01394 2.06340 A7 2.11122 0.00112 0.00000 -0.00672 -0.00674 2.10448 A8 2.07993 -0.00204 0.00000 -0.01053 -0.01054 2.06939 A9 2.03229 0.00831 0.00000 0.04865 0.04824 2.08052 A10 2.09627 -0.00221 0.00000 -0.00903 -0.00944 2.08683 A11 1.99842 -0.00257 0.00000 -0.01280 -0.01327 1.98515 A12 2.14059 -0.00200 0.00000 -0.00416 -0.00420 2.13639 A13 1.56666 0.00788 0.00000 0.00715 0.00713 1.57379 A14 1.98362 -0.00178 0.00000 0.00243 0.00229 1.98591 A15 2.06572 0.00125 0.00000 0.00632 0.00626 2.07198 A16 2.07626 -0.00113 0.00000 0.00391 0.00382 2.08008 A17 2.06650 -0.00199 0.00000 -0.00372 -0.00383 2.06266 A18 2.10788 0.00437 0.00000 -0.00116 -0.00126 2.10662 A19 2.06543 -0.00231 0.00000 -0.00267 -0.00279 2.06265 A20 2.08744 0.00031 0.00000 -0.01148 -0.01195 2.07549 A21 2.08477 -0.00040 0.00000 -0.00636 -0.00683 2.07794 A22 2.00004 -0.00023 0.00000 -0.00769 -0.00824 1.99180 D1 -1.77476 -0.00185 0.00000 -0.04277 -0.04254 -1.81730 D2 -1.40486 0.00022 0.00000 -0.04173 -0.04164 -1.44650 D3 1.86255 0.00220 0.00000 0.00433 0.00423 1.86677 D4 2.23244 0.00427 0.00000 0.00536 0.00513 2.23757 D5 2.86453 -0.00154 0.00000 -0.00346 -0.00348 2.86105 D6 -0.58896 -0.00247 0.00000 -0.01687 -0.01696 -0.60592 D7 0.23580 0.00337 0.00000 0.05019 0.05029 0.28609 D8 3.06550 0.00244 0.00000 0.03679 0.03681 3.10230 D9 0.13651 -0.00359 0.00000 0.01144 0.01137 0.14788 D10 -2.03041 -0.01040 0.00000 -0.00027 -0.00022 -2.03064 D11 0.61483 -0.00284 0.00000 -0.02361 -0.02376 0.59107 D12 -3.12955 0.00255 0.00000 0.01925 0.01931 -3.11024 D13 -2.84400 -0.00328 0.00000 -0.03295 -0.03300 -2.87700 D14 -0.30519 0.00210 0.00000 0.00991 0.01006 -0.29512 D15 -1.15818 0.00029 0.00000 -0.00679 -0.00679 -1.16497 D16 1.66618 0.00009 0.00000 -0.03409 -0.03408 1.63210 D17 2.89715 -0.00315 0.00000 -0.00921 -0.00922 2.88793 D18 -0.56168 -0.00335 0.00000 -0.03651 -0.03650 -0.59819 D19 0.36535 0.00033 0.00000 -0.03202 -0.03204 0.33332 D20 -3.09348 0.00013 0.00000 -0.05933 -0.05932 3.13038 D21 0.58444 -0.00071 0.00000 0.02476 0.02463 0.60907 D22 -3.07187 -0.00148 0.00000 -0.03237 -0.03224 -3.10411 D23 -2.87420 -0.00085 0.00000 -0.00272 -0.00284 -2.87704 D24 -0.24733 -0.00162 0.00000 -0.05984 -0.05971 -0.30704 Item Value Threshold Converged? Maximum Force 0.010396 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.048458 0.001800 NO RMS Displacement 0.019894 0.001200 NO Predicted change in Energy=-8.772705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116509 -0.668484 -0.125936 2 1 0 -4.120799 -1.518430 0.532043 3 1 0 -3.159733 -0.186293 -0.222404 4 6 0 -5.268847 0.099496 -0.240993 5 1 0 -5.186546 1.077407 -0.681219 6 6 0 -6.522348 -0.492758 -0.169014 7 1 0 -6.665259 -1.341789 0.475095 8 1 0 -7.403546 0.113067 -0.289179 9 6 0 -4.158302 -1.732423 -1.846688 10 1 0 -4.020482 -0.892807 -2.502505 11 1 0 -3.279573 -2.345595 -1.735372 12 6 0 -5.411827 -2.326572 -1.777654 13 1 0 -5.490483 -3.294757 -1.314866 14 6 0 -6.564050 -1.565290 -1.903459 15 1 0 -6.559442 -0.722664 -2.568636 16 1 0 -7.521238 -2.047158 -1.811067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074878 0.000000 3 H 1.075749 1.807603 0.000000 4 C 1.389574 2.129151 2.128469 0.000000 5 H 2.121664 3.057155 2.432164 1.075585 0.000000 6 C 2.412633 2.703872 3.376974 1.388241 2.124180 7 H 2.703832 2.551220 3.756381 2.130740 3.062053 8 H 3.382615 3.756676 4.254882 2.135286 2.449231 9 C 2.023537 2.388631 2.454783 2.677217 3.211036 10 H 2.389063 3.099992 2.537501 2.767222 2.925496 11 H 2.470516 2.555980 2.639322 3.488388 4.057676 12 C 2.674935 2.766685 3.474410 2.875340 3.583294 13 H 3.193536 2.905589 4.035892 3.566971 4.428285 14 C 3.155045 3.450123 4.039426 2.685677 3.221062 15 H 3.455090 4.024231 4.165396 2.785589 2.947447 16 H 4.041360 4.163256 5.000940 3.485186 4.060819 6 7 8 9 10 6 C 0.000000 7 H 1.075246 0.000000 8 H 1.076092 1.801607 0.000000 9 C 3.152788 3.439201 4.045155 0.000000 10 H 3.444496 4.007809 4.166019 1.074266 0.000000 11 H 4.049947 4.166133 5.014344 1.077282 1.802230 12 C 2.680272 2.759668 3.483439 1.388921 2.125308 13 H 3.198269 2.897955 4.040435 2.120949 3.056265 14 C 2.039698 2.391175 2.475387 2.412215 2.698301 15 H 2.410896 3.107863 2.570386 2.703016 2.545514 16 H 2.471898 2.541020 2.645103 3.377819 3.750454 11 12 13 14 15 11 H 0.000000 12 C 2.132758 0.000000 13 H 2.442510 1.075984 0.000000 14 C 3.380077 1.386721 2.118972 0.000000 15 H 3.753102 2.124898 3.054549 1.073545 0.000000 16 H 4.252824 2.128099 2.434478 1.075612 1.803675 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 -0.989432 -1.197791 -0.257776 2 1 0 -0.828271 -1.267830 -1.318194 3 1 0 -1.316000 -2.113228 0.203270 4 6 0 -1.411841 0.011682 0.280424 5 1 0 -1.819239 0.010849 1.275868 6 6 0 -0.975036 1.214799 -0.257092 7 1 0 -0.798536 1.283216 -1.315544 8 1 0 -1.289282 2.141551 0.190516 9 6 0 0.967832 -1.214709 0.255577 10 1 0 0.806445 -1.278616 1.315727 11 1 0 1.293603 -2.139446 -0.190820 12 6 0 1.408038 -0.011675 -0.281108 13 1 0 1.792683 -0.014032 -1.285988 14 6 0 0.997875 1.197314 0.260287 15 1 0 0.846953 1.266571 1.320911 16 1 0 1.327037 2.113242 -0.197612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885549 4.0184561 2.4669327 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 231.6015669752 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.000859 0.000688 0.019057 Ang= -2.19 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) = -231.619223898 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000265530 -0.002432041 -0.002961497 2 1 0.000580808 0.001227802 0.000339769 3 1 0.000284725 -0.000328957 0.001100801 4 6 -0.002394558 0.000173116 0.002842010 5 1 -0.000489965 -0.000288647 -0.000716121 6 6 0.000871353 -0.000270020 -0.000140069 7 1 0.000589130 0.001292377 0.000126538 8 1 0.000639297 0.000337780 -0.000351090 9 6 0.001303763 0.001901458 0.000937432 10 1 0.000163736 -0.000551983 -0.000752476 11 1 -0.000911116 0.000725667 0.000809890 12 6 -0.001371315 -0.001431485 -0.001149133 13 1 0.000076653 -0.000089679 -0.000249738 14 6 0.000911621 -0.001080828 -0.000211463 15 1 -0.000283447 0.000571186 0.000251879 16 1 -0.000236217 0.000244252 0.000123269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961497 RMS 0.001054761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002495151 RMS 0.000825508 Search for a saddle point. Step number 22 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.17896 0.00412 0.01592 0.02002 0.02047 Eigenvalues --- 0.03163 0.03317 0.03572 0.04259 0.04430 Eigenvalues --- 0.06384 0.07131 0.09452 0.10044 0.11858 Eigenvalues --- 0.12802 0.13151 0.13851 0.14184 0.15024 Eigenvalues --- 0.15803 0.16572 0.19570 0.22606 0.33708 Eigenvalues --- 0.34206 0.38220 0.38737 0.39142 0.39771 Eigenvalues --- 0.40136 0.40301 0.40333 0.40466 0.41010 Eigenvalues --- 0.42098 0.46793 0.55724 0.64117 0.92800 Eigenvalues --- 1.20605 2.34358 Eigenvectors required to have negative eigenvalues: D11 D20 R4 D21 D13 1 -0.32221 0.26860 -0.24775 -0.24358 -0.22146 R12 R7 D4 D24 R14 1 0.22076 -0.21591 0.21301 0.20272 -0.20217 RFO step: Lambda0=3.189404127D-05 Lambda=-2.34858041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01137278 RMS(Int)= 0.00010100 Iteration 2 RMS(Cart)= 0.00013950 RMS(Int)= 0.00003518 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00114 0.00000 -0.00129 -0.00129 2.02993 R2 2.03287 0.00001 0.00000 0.00026 0.00026 2.03313 R3 2.62591 0.00119 0.00000 0.00124 0.00124 2.62715 R4 4.51386 0.00129 0.00000 0.02488 0.02488 4.53874 R5 4.83010 -0.00110 0.00000 0.01027 0.01028 4.84038 R6 2.03256 -0.00001 0.00000 0.00013 0.00013 2.03269 R7 2.62339 -0.00250 0.00000 -0.00007 -0.00007 2.62332 R8 2.03192 -0.00102 0.00000 -0.00136 -0.00136 2.03056 R9 2.03352 -0.00029 0.00000 -0.00076 -0.00076 2.03276 R10 2.03007 0.00005 0.00000 -0.00033 -0.00033 2.02974 R11 2.03577 -0.00084 0.00000 -0.00259 -0.00260 2.03317 R12 2.62468 0.00152 0.00000 0.00115 0.00115 2.62583 R13 2.03331 -0.00003 0.00000 -0.00021 -0.00021 2.03311 R14 2.62052 -0.00049 0.00000 0.00323 0.00323 2.62375 R15 2.02871 0.00029 0.00000 0.00113 0.00113 2.02983 R16 2.03261 0.00011 0.00000 0.00072 0.00072 2.03333 A1 1.99641 -0.00069 0.00000 -0.00475 -0.00483 1.99158 A2 2.07647 0.00031 0.00000 -0.01036 -0.01045 2.06602 A3 2.07420 0.00000 0.00000 0.00341 0.00329 2.07748 A4 1.00190 -0.00065 0.00000 -0.01299 -0.01299 0.98891 A5 1.27819 -0.00091 0.00000 -0.01489 -0.01488 1.26331 A6 2.06340 -0.00019 0.00000 0.00230 0.00225 2.06565 A7 2.10448 0.00083 0.00000 -0.00600 -0.00604 2.09844 A8 2.06939 -0.00072 0.00000 -0.00083 -0.00087 2.06852 A9 2.08052 -0.00064 0.00000 -0.01097 -0.01106 2.06946 A10 2.08683 -0.00069 0.00000 -0.00691 -0.00700 2.07983 A11 1.98515 0.00082 0.00000 0.00676 0.00665 1.99180 A12 2.13639 -0.00049 0.00000 0.00343 0.00342 2.13981 A13 1.57379 0.00247 0.00000 0.00254 0.00253 1.57632 A14 1.98591 0.00014 0.00000 0.00033 0.00034 1.98625 A15 2.07198 -0.00012 0.00000 0.00114 0.00113 2.07311 A16 2.08008 -0.00074 0.00000 -0.00211 -0.00211 2.07797 A17 2.06266 0.00004 0.00000 -0.00081 -0.00082 2.06184 A18 2.10662 -0.00005 0.00000 -0.00194 -0.00195 2.10467 A19 2.06265 -0.00002 0.00000 0.00068 0.00067 2.06332 A20 2.07549 0.00056 0.00000 0.00375 0.00374 2.07924 A21 2.07794 0.00028 0.00000 0.00286 0.00285 2.08079 A22 1.99180 -0.00039 0.00000 -0.00440 -0.00441 1.98739 D1 -1.81730 0.00041 0.00000 -0.01070 -0.01067 -1.82797 D2 -1.44650 0.00062 0.00000 -0.00906 -0.00900 -1.45549 D3 1.86677 0.00110 0.00000 0.00934 0.00929 1.87606 D4 2.23757 0.00131 0.00000 0.01098 0.01096 2.24853 D5 2.86105 0.00047 0.00000 0.00207 0.00206 2.86311 D6 -0.60592 0.00004 0.00000 -0.01364 -0.01366 -0.61958 D7 0.28609 0.00140 0.00000 0.02578 0.02580 0.31189 D8 3.10230 0.00097 0.00000 0.01008 0.01009 3.11239 D9 0.14788 -0.00009 0.00000 -0.00231 -0.00230 0.14558 D10 -2.03064 -0.00163 0.00000 -0.00724 -0.00725 -2.03788 D11 0.59107 0.00100 0.00000 0.01391 0.01387 0.60494 D12 -3.11024 0.00026 0.00000 -0.00577 -0.00575 -3.11599 D13 -2.87700 0.00067 0.00000 -0.00129 -0.00130 -2.87830 D14 -0.29512 -0.00008 0.00000 -0.02096 -0.02092 -0.31605 D15 -1.16497 0.00001 0.00000 -0.01153 -0.01153 -1.17649 D16 1.63210 -0.00007 0.00000 -0.01811 -0.01811 1.61399 D17 2.88793 -0.00105 0.00000 -0.01795 -0.01796 2.86998 D18 -0.59819 -0.00114 0.00000 -0.02454 -0.02454 -0.62272 D19 0.33332 0.00023 0.00000 -0.01689 -0.01689 0.31642 D20 3.13038 0.00014 0.00000 -0.02348 -0.02347 3.10691 D21 0.60907 -0.00044 0.00000 0.00222 0.00222 0.61130 D22 -3.10411 0.00027 0.00000 0.00498 0.00498 -3.09914 D23 -2.87704 -0.00052 0.00000 -0.00465 -0.00465 -2.88169 D24 -0.30704 0.00019 0.00000 -0.00190 -0.00190 -0.30894 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.034052 0.001800 NO RMS Displacement 0.011345 0.001200 NO Predicted change in Energy=-1.022319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.119539 -0.670311 -0.128485 2 1 0 -4.131555 -1.508805 0.542838 3 1 0 -3.160110 -0.191465 -0.216435 4 6 0 -5.271106 0.099904 -0.244233 5 1 0 -5.192303 1.071392 -0.699238 6 6 0 -6.521978 -0.497457 -0.169493 7 1 0 -6.652184 -1.336665 0.488822 8 1 0 -7.401333 0.111225 -0.285028 9 6 0 -4.157152 -1.731874 -1.848441 10 1 0 -4.013828 -0.897213 -2.509099 11 1 0 -3.280429 -2.343060 -1.724421 12 6 0 -5.410341 -2.328984 -1.787037 13 1 0 -5.487455 -3.300971 -1.332283 14 6 0 -6.563639 -1.564469 -1.901767 15 1 0 -6.563299 -0.712471 -2.555891 16 1 0 -7.522730 -2.043826 -1.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074194 0.000000 3 H 1.075887 1.804325 0.000000 4 C 1.390229 2.122735 2.131190 0.000000 5 H 2.123702 3.053745 2.440843 1.075652 0.000000 6 C 2.408999 2.691535 3.376091 1.388203 2.123664 7 H 2.690612 2.527078 3.742119 2.123318 3.056383 8 H 3.377200 3.741833 4.252564 2.130648 2.444034 9 C 2.021528 2.401797 2.455686 2.677645 3.201640 10 H 2.393738 3.114839 2.546217 2.775717 2.922294 11 H 2.459514 2.561418 2.630183 3.481642 4.045336 12 C 2.677342 2.781421 3.478407 2.880821 3.576786 13 H 3.200109 2.926842 4.041124 3.577235 4.427800 14 C 3.149233 3.448800 4.038501 2.681081 3.205370 15 H 3.444712 4.018663 4.162475 2.770105 2.917011 16 H 4.037491 4.162929 5.000844 3.481698 4.046351 6 7 8 9 10 6 C 0.000000 7 H 1.074525 0.000000 8 H 1.075690 1.804565 0.000000 9 C 3.151991 3.441536 4.045489 0.000000 10 H 3.453169 4.017657 4.175958 1.074090 0.000000 11 H 4.041249 4.156923 5.007717 1.075906 1.801130 12 C 2.684525 2.776041 3.489227 1.389530 2.126403 13 H 3.206557 2.920875 4.050032 2.120894 3.055245 14 C 2.034950 2.403049 2.474577 2.412891 2.704739 15 H 2.396421 3.109307 2.556873 2.707251 2.556584 16 H 2.467686 2.559324 2.643783 3.380205 3.756799 11 12 13 14 15 11 H 0.000000 12 C 2.130879 0.000000 13 H 2.437690 1.075875 0.000000 14 C 3.378923 1.388431 2.120830 0.000000 15 H 3.758644 2.129217 3.058592 1.074141 0.000000 16 H 4.253737 2.131692 2.439787 1.075992 1.801914 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 -0.956644 -1.220451 -0.257150 2 1 0 -0.812439 -1.277986 -1.320064 3 1 0 -1.262006 -2.147371 0.195735 4 6 0 -1.411051 -0.023235 0.284077 5 1 0 -1.802059 -0.031447 1.286111 6 6 0 -1.004898 1.188064 -0.258971 7 1 0 -0.848814 1.248830 -1.320361 8 1 0 -1.348030 2.104316 0.188076 9 6 0 0.998713 -1.190272 0.254947 10 1 0 0.847272 -1.264316 1.315726 11 1 0 1.337860 -2.104309 -0.200125 12 6 0 1.413929 0.023772 -0.278425 13 1 0 1.805438 0.030278 -1.280515 14 6 0 0.962982 1.222353 0.258038 15 1 0 0.797377 1.291780 1.317063 16 1 0 1.267219 2.148840 -0.196738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930576 4.0170173 2.4680969 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 231.6195398241 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000085 -0.000292 -0.012971 Ang= 1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619294768 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000069652 -0.000521571 -0.001844813 2 1 0.000837071 -0.000410535 -0.000367250 3 1 0.000087002 -0.000136896 0.000354277 4 6 -0.001265264 -0.000223398 0.000977460 5 1 -0.000224395 -0.000080503 -0.000272463 6 6 0.001894923 0.001190048 0.001058993 7 1 -0.000636327 0.000158607 -0.000472619 8 1 -0.000238319 -0.000372502 -0.000573758 9 6 0.000789808 0.001603414 0.001738365 10 1 0.000133344 0.000072382 -0.000151280 11 1 -0.000041348 -0.000111889 0.000009928 12 6 -0.002270018 0.000042152 -0.000154435 13 1 -0.000152479 0.000012667 -0.000048245 14 6 0.000608572 -0.000799494 -0.000132064 15 1 0.000201676 -0.000293635 -0.000165478 16 1 0.000206103 -0.000128848 0.000043382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270018 RMS 0.000758336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749539 RMS 0.000575913 Search for a saddle point. Step number 23 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 19 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 --- -0.17078 0.00577 0.01440 0.01971 0.02034 Eigenvalues --- 0.02882 0.03212 0.03552 0.04080 0.04708 Eigenvalues --- 0.06165 0.07414 0.09430 0.10000 0.11925 Eigenvalues --- 0.12873 0.13156 0.13787 0.14193 0.14982 Eigenvalues --- 0.15731 0.16543 0.19286 0.22479 0.32734 Eigenvalues --- 0.34222 0.38243 0.38706 0.39144 0.39766 Eigenvalues --- 0.40136 0.40278 0.40338 0.40468 0.41025 Eigenvalues --- 0.42121 0.46868 0.55688 0.64089 0.93085 Eigenvalues --- 1.21362 2.34679 Eigenvectors required to have negative eigenvalues: D11 D4 D13 R12 D20 1 -0.30696 0.24187 -0.23001 0.22190 0.22173 D21 D24 R7 R4 D3 1 -0.22068 0.21758 -0.21656 -0.20364 0.20328 RFO step: Lambda0=3.666081111D-05 Lambda=-1.12166119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01060112 RMS(Int)= 0.00009795 Iteration 2 RMS(Cart)= 0.00016034 RMS(Int)= 0.00002692 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00049 0.00000 0.00082 0.00082 2.03075 R2 2.03313 -0.00001 0.00000 0.00012 0.00012 2.03325 R3 2.62715 0.00070 0.00000 -0.00209 -0.00209 2.62507 R4 4.53874 -0.00041 0.00000 -0.02008 -0.02008 4.51866 R5 4.84038 -0.00080 0.00000 -0.03813 -0.03813 4.80225 R6 2.03269 0.00003 0.00000 0.00048 0.00048 2.03316 R7 2.62332 -0.00134 0.00000 0.00269 0.00269 2.62601 R8 2.03056 -0.00034 0.00000 -0.00041 -0.00041 2.03015 R9 2.03276 0.00005 0.00000 0.00072 0.00072 2.03348 R10 2.02974 0.00017 0.00000 0.00015 0.00015 2.02988 R11 2.03317 0.00025 0.00000 -0.00017 -0.00017 2.03300 R12 2.62583 0.00175 0.00000 -0.00047 -0.00047 2.62536 R13 2.03311 -0.00002 0.00000 -0.00010 -0.00010 2.03301 R14 2.62375 -0.00150 0.00000 0.00254 0.00254 2.62629 R15 2.02983 -0.00013 0.00000 0.00025 0.00025 2.03008 R16 2.03333 -0.00012 0.00000 0.00001 0.00001 2.03334 A1 1.99158 -0.00070 0.00000 -0.00530 -0.00530 1.98628 A2 2.06602 0.00090 0.00000 0.00700 0.00700 2.07301 A3 2.07748 -0.00029 0.00000 -0.00226 -0.00226 2.07522 A4 0.98891 -0.00026 0.00000 0.00710 0.00710 0.99601 A5 1.26331 -0.00029 0.00000 0.01138 0.01138 1.27469 A6 2.06565 -0.00031 0.00000 -0.00580 -0.00585 2.05981 A7 2.09844 0.00088 0.00000 0.00716 0.00711 2.10555 A8 2.06852 -0.00066 0.00000 -0.00707 -0.00712 2.06140 A9 2.06946 0.00097 0.00000 0.00752 0.00752 2.07698 A10 2.07983 0.00024 0.00000 -0.00391 -0.00390 2.07593 A11 1.99180 -0.00060 0.00000 -0.00580 -0.00580 1.98600 A12 2.13981 -0.00029 0.00000 0.00775 0.00774 2.14755 A13 1.57632 0.00118 0.00000 0.00138 0.00136 1.57769 A14 1.98625 -0.00007 0.00000 0.00062 0.00063 1.98688 A15 2.07311 0.00014 0.00000 0.00144 0.00142 2.07453 A16 2.07797 -0.00055 0.00000 -0.00217 -0.00216 2.07581 A17 2.06184 -0.00024 0.00000 0.00128 0.00128 2.06312 A18 2.10467 0.00073 0.00000 -0.00054 -0.00054 2.10413 A19 2.06332 -0.00038 0.00000 -0.00022 -0.00022 2.06310 A20 2.07924 -0.00033 0.00000 -0.00658 -0.00668 2.07256 A21 2.08079 -0.00018 0.00000 -0.00512 -0.00522 2.07558 A22 1.98739 0.00030 0.00000 -0.00072 -0.00084 1.98655 D1 -1.82797 -0.00003 0.00000 -0.00525 -0.00526 -1.83323 D2 -1.45549 0.00023 0.00000 -0.00611 -0.00611 -1.46160 D3 1.87606 0.00025 0.00000 -0.00337 -0.00337 1.87269 D4 2.24853 0.00051 0.00000 -0.00422 -0.00421 2.24432 D5 2.86311 0.00004 0.00000 0.01054 0.01054 2.87365 D6 -0.61958 -0.00040 0.00000 -0.00951 -0.00951 -0.62909 D7 0.31189 0.00043 0.00000 0.01330 0.01329 0.32519 D8 3.11239 -0.00001 0.00000 -0.00675 -0.00675 3.10564 D9 0.14558 -0.00012 0.00000 0.01282 0.01284 0.15842 D10 -2.03788 -0.00109 0.00000 0.00637 0.00635 -2.03153 D11 0.60494 -0.00003 0.00000 0.02399 0.02398 0.62892 D12 -3.11599 0.00088 0.00000 0.01809 0.01808 -3.09791 D13 -2.87830 -0.00041 0.00000 0.00416 0.00416 -2.87414 D14 -0.31605 0.00050 0.00000 -0.00174 -0.00174 -0.31778 D15 -1.17649 0.00018 0.00000 0.00224 0.00224 -1.17426 D16 1.61399 0.00046 0.00000 0.00385 0.00384 1.61784 D17 2.86998 -0.00035 0.00000 -0.00884 -0.00885 2.86113 D18 -0.62272 -0.00008 0.00000 -0.00724 -0.00724 -0.62996 D19 0.31642 0.00055 0.00000 -0.00885 -0.00885 0.30758 D20 3.10691 0.00082 0.00000 -0.00724 -0.00724 3.09967 D21 0.61130 0.00012 0.00000 0.01470 0.01467 0.62597 D22 -3.09914 -0.00020 0.00000 -0.00926 -0.00923 -3.10837 D23 -2.88169 0.00043 0.00000 0.01660 0.01657 -2.86512 D24 -0.30894 0.00011 0.00000 -0.00736 -0.00733 -0.31627 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.036228 0.001800 NO RMS Displacement 0.010598 0.001200 NO Predicted change in Energy=-3.808113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.114597 -0.670321 -0.128863 2 1 0 -4.115509 -1.517088 0.532806 3 1 0 -3.158061 -0.184619 -0.211303 4 6 0 -5.268184 0.096180 -0.235544 5 1 0 -5.189184 1.067597 -0.691263 6 6 0 -6.522249 -0.499617 -0.177186 7 1 0 -6.671356 -1.336253 0.480042 8 1 0 -7.396866 0.114403 -0.303505 9 6 0 -4.159211 -1.728131 -1.848634 10 1 0 -4.016479 -0.896307 -2.513112 11 1 0 -3.283013 -2.339569 -1.722937 12 6 0 -5.411398 -2.326229 -1.782263 13 1 0 -5.486676 -3.299687 -1.330479 14 6 0 -6.566529 -1.561063 -1.890265 15 1 0 -6.567049 -0.717214 -2.555080 16 1 0 -7.522621 -2.047135 -1.804266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074626 0.000000 3 H 1.075948 1.801632 0.000000 4 C 1.389125 2.126419 2.128862 0.000000 5 H 2.119289 3.054786 2.433899 1.075905 0.000000 6 C 2.414180 2.707717 3.379075 1.389625 2.120730 7 H 2.711318 2.562779 3.761311 2.129042 3.057333 8 H 3.379287 3.758787 4.250339 2.129844 2.435733 9 C 2.019546 2.391172 2.462840 2.675815 3.196317 10 H 2.396945 3.110112 2.557676 2.781926 2.924258 11 H 2.453364 2.541240 2.635234 3.476509 4.038145 12 C 2.675342 2.773730 3.483093 2.877658 3.571794 13 H 3.200008 2.920546 4.047055 3.574707 4.423829 14 C 3.147687 3.446840 4.041184 2.677733 3.200709 15 H 3.450108 4.023044 4.171108 2.780091 2.925385 16 H 4.039459 4.165486 5.005586 3.483845 4.047872 6 7 8 9 10 6 C 0.000000 7 H 1.074310 0.000000 8 H 1.076072 1.801309 0.000000 9 C 3.144349 3.447777 4.032959 0.000000 10 H 3.448594 4.025033 4.163041 1.074168 0.000000 11 H 4.033289 4.164208 4.996054 1.075816 1.801487 12 C 2.673345 2.772286 3.476419 1.389279 2.127115 13 H 3.200451 2.921733 4.044689 2.121423 3.055542 14 C 2.015755 2.383250 2.452437 2.413468 2.707877 15 H 2.388250 3.099364 2.539640 2.705310 2.557193 16 H 2.458242 2.539305 2.634454 3.378796 3.757646 11 12 13 14 15 11 H 0.000000 12 C 2.129254 0.000000 13 H 2.435566 1.075823 0.000000 14 C 3.378691 1.389774 2.121852 0.000000 15 H 3.756247 2.126430 3.055490 1.074272 0.000000 16 H 4.250461 2.129705 2.436890 1.075999 1.801536 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 -1.005043 -1.184007 -0.257314 2 1 0 -0.850212 -1.258766 -1.318097 3 1 0 -1.358012 -2.094091 0.195261 4 6 0 -1.413021 0.032573 0.274808 5 1 0 -1.804651 0.040033 1.276876 6 6 0 -0.945547 1.229437 -0.254382 7 1 0 -0.785772 1.303200 -1.314181 8 1 0 -1.247260 2.154795 0.204545 9 6 0 0.946874 -1.228631 0.259014 10 1 0 0.795966 -1.296450 1.320364 11 1 0 1.247055 -2.155336 -0.197592 12 6 0 1.410367 -0.033857 -0.277444 13 1 0 1.805952 -0.045195 -1.277833 14 6 0 1.004359 1.184148 0.254622 15 1 0 0.853892 1.260083 1.315591 16 1 0 1.355114 2.093749 -0.200757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886212 4.0394495 2.4721089 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 231.7905245443 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.000004 0.000781 0.020576 Ang= 2.36 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=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) = -231.619301061 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000629027 -0.000085429 0.001088488 2 1 0.000163891 0.000121511 -0.000239492 3 1 0.000145490 -0.000260987 -0.000462482 4 6 0.000000433 0.000272581 -0.000876791 5 1 -0.000147545 0.000174458 0.000227735 6 6 -0.000453720 -0.000619225 0.000049550 7 1 0.000181951 0.000393114 0.000443646 8 1 0.000029768 0.000021857 0.000181730 9 6 -0.000202787 -0.000504284 -0.000008646 10 1 0.000045915 0.000368627 0.000376786 11 1 0.000148088 -0.000110900 -0.000229700 12 6 0.000159460 -0.000318715 -0.000481009 13 1 -0.000002434 0.000110579 0.000285976 14 6 0.000775578 0.000206771 -0.000583165 15 1 -0.000135583 0.000026526 -0.000064684 16 1 -0.000079478 0.000203516 0.000292058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088488 RMS 0.000359490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344674 RMS 0.000494787 Search for a saddle point. Step number 24 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.17610 0.00451 0.01659 0.02178 0.02546 Eigenvalues --- 0.03076 0.03379 0.03604 0.03986 0.04341 Eigenvalues --- 0.06038 0.07511 0.09443 0.09998 0.12005 Eigenvalues --- 0.12824 0.13156 0.13885 0.14232 0.15006 Eigenvalues --- 0.15764 0.16559 0.19109 0.22447 0.32544 Eigenvalues --- 0.34227 0.38177 0.38691 0.39143 0.39776 Eigenvalues --- 0.40136 0.40267 0.40337 0.40469 0.41024 Eigenvalues --- 0.42010 0.46917 0.55633 0.64234 0.93475 Eigenvalues --- 1.22928 2.35188 Eigenvectors required to have negative eigenvalues: D11 D20 D24 D4 R12 1 0.28305 -0.27171 -0.25250 -0.22725 -0.22415 R7 D13 R14 R4 D17 1 0.21940 0.21736 0.20343 0.20330 0.20121 RFO step: Lambda0=1.080160759D-06 Lambda=-4.28931541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454927 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00048 0.00000 -0.00035 -0.00035 2.03040 R2 2.03325 0.00005 0.00000 -0.00015 -0.00015 2.03309 R3 2.62507 0.00046 0.00000 0.00076 0.00076 2.62583 R4 4.51866 0.00032 0.00000 0.00322 0.00323 4.52189 R5 4.80225 0.00015 0.00000 0.01355 0.01355 4.81580 R6 2.03316 0.00005 0.00000 -0.00011 -0.00011 2.03305 R7 2.62601 0.00033 0.00000 -0.00122 -0.00122 2.62479 R8 2.03015 -0.00006 0.00000 -0.00002 -0.00002 2.03013 R9 2.03348 -0.00003 0.00000 -0.00026 -0.00026 2.03323 R10 2.02988 0.00006 0.00000 0.00015 0.00015 2.03004 R11 2.03300 -0.00002 0.00000 0.00046 0.00046 2.03346 R12 2.62536 -0.00077 0.00000 0.00020 0.00020 2.62555 R13 2.03301 0.00002 0.00000 0.00001 0.00001 2.03303 R14 2.62629 -0.00020 0.00000 -0.00172 -0.00172 2.62457 R15 2.03008 0.00006 0.00000 -0.00014 -0.00014 2.02994 R16 2.03334 0.00000 0.00000 -0.00007 -0.00007 2.03327 A1 1.98628 0.00084 0.00000 0.00282 0.00281 1.98909 A2 2.07301 -0.00110 0.00000 -0.00230 -0.00230 2.07071 A3 2.07522 0.00031 0.00000 0.00305 0.00304 2.07826 A4 0.99601 -0.00050 0.00000 -0.00194 -0.00194 0.99407 A5 1.27469 -0.00010 0.00000 -0.00398 -0.00398 1.27071 A6 2.05981 0.00035 0.00000 0.00326 0.00325 2.06306 A7 2.10555 -0.00049 0.00000 -0.00299 -0.00299 2.10256 A8 2.06140 0.00031 0.00000 0.00205 0.00205 2.06345 A9 2.07698 -0.00057 0.00000 -0.00226 -0.00226 2.07472 A10 2.07593 0.00007 0.00000 0.00180 0.00180 2.07773 A11 1.98600 0.00011 0.00000 0.00084 0.00084 1.98685 A12 2.14755 -0.00040 0.00000 -0.00551 -0.00551 2.14204 A13 1.57769 0.00052 0.00000 -0.00066 -0.00067 1.57702 A14 1.98688 0.00039 0.00000 -0.00074 -0.00074 1.98614 A15 2.07453 -0.00045 0.00000 0.00019 0.00018 2.07471 A16 2.07581 0.00005 0.00000 0.00141 0.00141 2.07722 A17 2.06312 0.00053 0.00000 -0.00062 -0.00062 2.06250 A18 2.10413 -0.00134 0.00000 -0.00124 -0.00125 2.10289 A19 2.06310 0.00072 0.00000 0.00043 0.00042 2.06352 A20 2.07256 0.00011 0.00000 0.00222 0.00221 2.07477 A21 2.07558 0.00023 0.00000 0.00166 0.00165 2.07723 A22 1.98655 -0.00015 0.00000 0.00003 0.00002 1.98657 D1 -1.83323 0.00091 0.00000 0.00763 0.00764 -1.82559 D2 -1.46160 0.00058 0.00000 0.00857 0.00857 -1.45303 D3 1.87269 0.00069 0.00000 0.00045 0.00045 1.87314 D4 2.24432 0.00036 0.00000 0.00139 0.00139 2.24571 D5 2.87365 0.00043 0.00000 -0.00163 -0.00163 2.87201 D6 -0.62909 0.00102 0.00000 0.00600 0.00600 -0.62308 D7 0.32519 0.00006 0.00000 -0.00899 -0.00899 0.31619 D8 3.10564 0.00065 0.00000 -0.00136 -0.00136 3.10428 D9 0.15842 0.00089 0.00000 -0.00648 -0.00647 0.15195 D10 -2.03153 0.00123 0.00000 -0.00358 -0.00359 -2.03512 D11 0.62892 0.00019 0.00000 -0.00543 -0.00543 0.62349 D12 -3.09791 -0.00049 0.00000 -0.00444 -0.00444 -3.10236 D13 -2.87414 0.00079 0.00000 0.00245 0.00245 -2.87169 D14 -0.31778 0.00011 0.00000 0.00344 0.00344 -0.31435 D15 -1.17426 0.00012 0.00000 0.00223 0.00223 -1.17203 D16 1.61784 -0.00005 0.00000 -0.00225 -0.00225 1.61558 D17 2.86113 0.00044 0.00000 0.00939 0.00939 2.87052 D18 -0.62996 0.00027 0.00000 0.00491 0.00491 -0.62506 D19 0.30758 0.00032 0.00000 0.00808 0.00809 0.31566 D20 3.09967 0.00015 0.00000 0.00360 0.00360 3.10327 D21 0.62597 0.00014 0.00000 -0.00016 -0.00016 0.62581 D22 -3.10837 0.00042 0.00000 0.00690 0.00690 -3.10146 D23 -2.86512 -0.00007 0.00000 -0.00485 -0.00485 -2.86997 D24 -0.31627 0.00021 0.00000 0.00221 0.00221 -0.31406 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.013930 0.001800 NO RMS Displacement 0.004555 0.001200 NO Predicted change in Energy=-2.092785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.117019 -0.671108 -0.128655 2 1 0 -4.122881 -1.515941 0.535157 3 1 0 -3.158221 -0.191038 -0.216560 4 6 0 -5.269543 0.097185 -0.239122 5 1 0 -5.191298 1.068670 -0.694686 6 6 0 -6.522350 -0.499103 -0.174475 7 1 0 -6.665867 -1.334329 0.485765 8 1 0 -7.398902 0.112242 -0.299182 9 6 0 -4.158463 -1.728784 -1.847971 10 1 0 -4.015891 -0.893231 -2.507921 11 1 0 -3.281074 -2.339467 -1.724836 12 6 0 -5.410619 -2.327501 -1.784480 13 1 0 -5.486333 -3.299657 -1.329956 14 6 0 -6.564143 -1.561758 -1.893850 15 1 0 -6.564861 -0.716702 -2.557012 16 1 0 -7.521516 -2.044530 -1.804066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074441 0.000000 3 H 1.075867 1.803057 0.000000 4 C 1.389528 2.125210 2.131023 0.000000 5 H 2.121625 3.055199 2.439030 1.075846 0.000000 6 C 2.411908 2.700923 3.378466 1.388979 2.121375 7 H 2.704440 2.549941 3.755523 2.127067 3.056505 8 H 3.378383 3.752255 4.252315 2.130259 2.438175 9 C 2.019021 2.392879 2.454924 2.675267 3.197274 10 H 2.391751 3.107980 2.545389 2.774890 2.918639 11 H 2.455610 2.548412 2.627877 3.478308 4.040490 12 C 2.675592 2.774458 3.477951 2.878739 3.573476 13 H 3.198033 2.918783 4.040207 3.574276 4.424126 14 C 3.146043 3.444116 4.036395 2.676977 3.200290 15 H 3.448322 4.020393 4.166441 2.777206 2.922753 16 H 4.035330 4.159579 4.999395 3.479566 4.043842 6 7 8 9 10 6 C 0.000000 7 H 1.074298 0.000000 8 H 1.075937 1.801680 0.000000 9 C 3.146532 3.448042 4.035910 0.000000 10 H 3.447120 4.022324 4.163444 1.074248 0.000000 11 H 4.036883 4.165799 4.999988 1.076061 1.801326 12 C 2.677891 2.777778 3.480191 1.389384 2.127384 13 H 3.201807 2.924151 4.044932 2.121136 3.056254 14 C 2.021691 2.392622 2.458062 2.411907 2.705106 15 H 2.392830 3.106470 2.545696 2.705143 2.555547 16 H 2.458098 2.545555 2.632751 3.378128 3.756369 11 12 13 14 15 11 H 0.000000 12 C 2.130414 0.000000 13 H 2.437430 1.075831 0.000000 14 C 3.378156 1.388863 2.121306 0.000000 15 H 3.756214 2.126912 3.056230 1.074199 0.000000 16 H 4.251425 2.129869 2.437641 1.075961 1.801456 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 -0.972258 -1.208899 -0.257864 2 1 0 -0.818649 -1.274463 -1.319244 3 1 0 -1.292050 -2.130828 0.195201 4 6 0 -1.412045 -0.004812 0.278375 5 1 0 -1.803376 -0.007271 1.280521 6 6 0 -0.981985 1.202989 -0.255975 7 1 0 -0.828105 1.275460 -1.316722 8 1 0 -1.307952 2.121454 0.199883 9 6 0 0.979877 -1.202864 0.257476 10 1 0 0.825594 -1.274376 1.318180 11 1 0 1.306419 -2.122086 -0.196736 12 6 0 1.412469 0.004147 -0.277664 13 1 0 1.804915 0.004058 -1.279361 14 6 0 0.973806 1.209035 0.255965 15 1 0 0.819812 1.281164 1.316620 16 1 0 1.294207 2.129320 -0.200227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919428 4.0342851 2.4724644 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 231.7813018350 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000074 -0.000264 -0.013587 Ang= -1.56 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) = -231.619320772 A.U. after 10 cycles NFock= 10 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 -0.000419034 -0.000399934 -0.000171239 2 1 0.000449862 0.000058743 -0.000119544 3 1 0.000028658 0.000016264 0.000168633 4 6 -0.000106812 0.000265239 0.000034910 5 1 -0.000047900 -0.000001857 -0.000028495 6 6 0.000173225 0.000124211 0.000202804 7 1 -0.000015469 0.000037390 -0.000045076 8 1 -0.000006286 0.000015725 -0.000019422 9 6 0.000318765 0.000174043 0.000304632 10 1 -0.000011142 -0.000004709 -0.000029215 11 1 -0.000058410 -0.000027274 -0.000051448 12 6 -0.000153742 -0.000106505 -0.000029005 13 1 -0.000053149 0.000012493 0.000040568 14 6 -0.000066415 -0.000230536 -0.000324379 15 1 -0.000006878 0.000064436 0.000052160 16 1 -0.000025275 0.000002272 0.000014116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449862 RMS 0.000160402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679960 RMS 0.000189269 Search for a saddle point. Step number 25 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.16972 0.00987 0.01533 0.02150 0.02639 Eigenvalues --- 0.02968 0.03513 0.03632 0.03886 0.04914 Eigenvalues --- 0.06003 0.07638 0.09486 0.09993 0.11770 Eigenvalues --- 0.12825 0.13157 0.13891 0.14337 0.15020 Eigenvalues --- 0.15776 0.16600 0.19178 0.22461 0.32475 Eigenvalues --- 0.34211 0.38158 0.38686 0.39142 0.39784 Eigenvalues --- 0.40140 0.40265 0.40338 0.40469 0.41025 Eigenvalues --- 0.41977 0.46955 0.55638 0.64308 0.93768 Eigenvalues --- 1.24573 2.36311 Eigenvectors required to have negative eigenvalues: D11 D20 D24 D4 R12 1 0.27367 -0.27041 -0.25819 -0.23671 -0.22386 R7 R14 R4 D13 D10 1 0.22175 0.20858 0.19827 0.19693 0.19666 RFO step: Lambda0=2.236264397D-06 Lambda=-2.99444553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133380 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03040 -0.00005 0.00000 -0.00064 -0.00064 2.02975 R2 2.03309 0.00002 0.00000 0.00010 0.00010 2.03320 R3 2.62583 0.00023 0.00000 -0.00015 -0.00015 2.62567 R4 4.52189 0.00027 0.00000 -0.00215 -0.00215 4.51973 R5 4.81580 -0.00020 0.00000 -0.00403 -0.00403 4.81177 R6 2.03305 0.00001 0.00000 0.00000 0.00000 2.03306 R7 2.62479 -0.00021 0.00000 0.00051 0.00051 2.62530 R8 2.03013 -0.00005 0.00000 0.00006 0.00006 2.03019 R9 2.03323 0.00002 0.00000 0.00008 0.00008 2.03331 R10 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R11 2.03346 -0.00008 0.00000 0.00007 0.00007 2.03353 R12 2.62555 0.00038 0.00000 -0.00012 -0.00012 2.62543 R13 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R14 2.62457 0.00001 0.00000 0.00054 0.00054 2.62511 R15 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R16 2.03327 0.00002 0.00000 0.00007 0.00007 2.03334 A1 1.98909 -0.00020 0.00000 -0.00042 -0.00042 1.98868 A2 2.07071 0.00038 0.00000 0.00165 0.00165 2.07236 A3 2.07826 -0.00027 0.00000 -0.00083 -0.00083 2.07744 A4 0.99407 0.00034 0.00000 0.00209 0.00209 0.99616 A5 1.27071 0.00026 0.00000 0.00290 0.00290 1.27360 A6 2.06306 -0.00004 0.00000 -0.00011 -0.00011 2.06295 A7 2.10256 0.00016 0.00000 0.00029 0.00029 2.10285 A8 2.06345 -0.00009 0.00000 -0.00029 -0.00029 2.06315 A9 2.07472 0.00005 0.00000 -0.00027 -0.00027 2.07445 A10 2.07773 -0.00003 0.00000 -0.00068 -0.00068 2.07705 A11 1.98685 -0.00001 0.00000 -0.00017 -0.00017 1.98667 A12 2.14204 -0.00018 0.00000 0.00012 0.00012 2.14215 A13 1.57702 0.00068 0.00000 0.00051 0.00051 1.57752 A14 1.98614 0.00002 0.00000 0.00043 0.00043 1.98657 A15 2.07471 -0.00008 0.00000 0.00003 0.00003 2.07474 A16 2.07722 -0.00014 0.00000 -0.00029 -0.00029 2.07693 A17 2.06250 -0.00007 0.00000 0.00018 0.00018 2.06268 A18 2.10289 0.00027 0.00000 0.00013 0.00013 2.10302 A19 2.06352 -0.00015 0.00000 -0.00054 -0.00054 2.06298 A20 2.07477 0.00005 0.00000 -0.00001 -0.00001 2.07475 A21 2.07723 0.00001 0.00000 -0.00017 -0.00017 2.07705 A22 1.98657 -0.00001 0.00000 -0.00018 -0.00018 1.98639 D1 -1.82559 0.00012 0.00000 -0.00058 -0.00058 -1.82617 D2 -1.45303 0.00013 0.00000 -0.00123 -0.00123 -1.45426 D3 1.87314 0.00036 0.00000 -0.00098 -0.00098 1.87216 D4 2.24571 0.00037 0.00000 -0.00163 -0.00163 2.24408 D5 2.87201 -0.00005 0.00000 0.00040 0.00040 2.87242 D6 -0.62308 0.00002 0.00000 -0.00001 -0.00001 -0.62310 D7 0.31619 0.00017 0.00000 -0.00020 -0.00020 0.31599 D8 3.10428 0.00024 0.00000 -0.00062 -0.00062 3.10366 D9 0.15195 -0.00001 0.00000 0.00248 0.00249 0.15443 D10 -2.03512 -0.00037 0.00000 0.00199 0.00199 -2.03312 D11 0.62349 -0.00005 0.00000 0.00190 0.00190 0.62539 D12 -3.10236 -0.00003 0.00000 -0.00022 -0.00022 -3.10257 D13 -2.87169 0.00003 0.00000 0.00152 0.00152 -2.87016 D14 -0.31435 0.00006 0.00000 -0.00059 -0.00059 -0.31494 D15 -1.17203 0.00007 0.00000 0.00135 0.00135 -1.17067 D16 1.61558 0.00018 0.00000 0.00054 0.00054 1.61612 D17 2.87052 -0.00016 0.00000 0.00084 0.00084 2.87136 D18 -0.62506 -0.00004 0.00000 0.00003 0.00003 -0.62503 D19 0.31566 0.00020 0.00000 0.00039 0.00039 0.31605 D20 3.10327 0.00031 0.00000 -0.00043 -0.00043 3.10284 D21 0.62581 -0.00013 0.00000 -0.00026 -0.00026 0.62555 D22 -3.10146 -0.00005 0.00000 -0.00100 -0.00100 -3.10246 D23 -2.86997 -0.00001 0.00000 -0.00093 -0.00093 -2.87090 D24 -0.31406 0.00008 0.00000 -0.00167 -0.00167 -0.31573 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.004381 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-3.791936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116600 -0.670403 -0.128353 2 1 0 -4.120563 -1.516243 0.533635 3 1 0 -3.158478 -0.188749 -0.215650 4 6 0 -5.269578 0.097106 -0.238504 5 1 0 -5.191744 1.069114 -0.693024 6 6 0 -6.522382 -0.499999 -0.175555 7 1 0 -6.666147 -1.335108 0.484828 8 1 0 -7.398763 0.111742 -0.299909 9 6 0 -4.158466 -1.729454 -1.848280 10 1 0 -4.015621 -0.894266 -2.508635 11 1 0 -3.281510 -2.340717 -1.724632 12 6 0 -5.410842 -2.327496 -1.784203 13 1 0 -5.487241 -3.299084 -1.328541 14 6 0 -6.564356 -1.561233 -1.893660 15 1 0 -6.564853 -0.716312 -2.557074 16 1 0 -7.521839 -2.043948 -1.804295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074099 0.000000 3 H 1.075922 1.802575 0.000000 4 C 1.389446 2.125871 2.130488 0.000000 5 H 2.121487 3.055519 2.438089 1.075848 0.000000 6 C 2.412271 2.702672 3.378510 1.389249 2.121435 7 H 2.705183 2.552488 3.756135 2.127170 3.056385 8 H 3.378428 3.753895 4.251754 2.130121 2.437629 9 C 2.020271 2.391739 2.457485 2.676242 3.199104 10 H 2.392918 3.106972 2.547593 2.776458 2.921399 11 H 2.456712 2.546279 2.631184 3.479076 4.042296 12 C 2.676353 2.774045 3.479618 2.878860 3.574303 13 H 3.198292 2.917881 4.041763 3.573466 4.424065 14 C 3.146649 3.444693 4.037256 2.676954 3.200674 15 H 3.448875 4.020812 4.167011 2.777617 2.923672 16 H 4.036219 4.160898 5.000448 3.479726 4.044184 6 7 8 9 10 6 C 0.000000 7 H 1.074328 0.000000 8 H 1.075981 1.801641 0.000000 9 C 3.146055 3.447806 4.035713 0.000000 10 H 3.447108 4.022493 4.163673 1.074250 0.000000 11 H 4.036227 4.165181 4.999617 1.076097 1.801611 12 C 2.676381 2.776531 3.479201 1.389318 2.127344 13 H 3.199338 2.921528 4.042985 2.121204 3.056376 14 C 2.019867 2.391380 2.456649 2.412191 2.705382 15 H 2.391699 3.105855 2.544774 2.705465 2.555895 16 H 2.456722 2.544552 2.631601 3.378330 3.756518 11 12 13 14 15 11 H 0.000000 12 C 2.130206 0.000000 13 H 2.437335 1.075847 0.000000 14 C 3.378350 1.389149 2.121241 0.000000 15 H 3.756593 2.127201 3.056346 1.074248 0.000000 16 H 4.251448 2.130050 2.437478 1.075999 1.801420 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 -0.979332 -1.204186 -0.257510 2 1 0 -0.824027 -1.272622 -1.318117 3 1 0 -1.305557 -2.123589 0.196235 4 6 0 -1.412485 0.002653 0.277727 5 1 0 -1.805029 0.002805 1.279404 6 6 0 -0.974258 1.208080 -0.256051 7 1 0 -0.820042 1.279862 -1.316827 8 1 0 -1.295987 2.128154 0.199679 9 6 0 0.974177 -1.208009 0.257542 10 1 0 0.819922 -1.278869 1.318295 11 1 0 1.296025 -2.128610 -0.197313 12 6 0 1.412287 -0.003097 -0.277669 13 1 0 1.803683 -0.004670 -1.279794 14 6 0 0.979577 1.204175 0.256177 15 1 0 0.826098 1.277018 1.316906 16 1 0 1.305118 2.122827 -0.199755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912570 4.0345870 2.4721983 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 231.7749537123 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000053 0.000065 0.002632 Ang= 0.30 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) = -231.619321331 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000520370 0.000106710 -0.000081447 2 1 0.000313198 -0.000062714 0.000080997 3 1 0.000040909 -0.000074523 0.000050031 4 6 0.000186883 0.000077425 -0.000034259 5 1 -0.000022026 -0.000004024 -0.000019495 6 6 -0.000026016 -0.000064013 0.000087040 7 1 -0.000023729 0.000070114 -0.000017345 8 1 -0.000011950 -0.000002714 0.000022710 9 6 0.000063576 -0.000131349 0.000009817 10 1 0.000006293 0.000012377 0.000032176 11 1 -0.000053735 0.000045130 -0.000024687 12 6 0.000150556 -0.000034201 -0.000025938 13 1 -0.000013385 -0.000005780 -0.000007062 14 6 -0.000098357 0.000071102 -0.000068518 15 1 0.000008617 -0.000006491 -0.000009604 16 1 -0.000000466 0.000002951 0.000005585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520370 RMS 0.000106212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234441 RMS 0.000071179 Search for a saddle point. Step number 26 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.16710 0.01066 0.01840 0.02130 0.02513 Eigenvalues --- 0.02644 0.03338 0.03675 0.03932 0.04940 Eigenvalues --- 0.06016 0.07627 0.09516 0.10012 0.11528 Eigenvalues --- 0.12827 0.13157 0.13840 0.14469 0.15074 Eigenvalues --- 0.15768 0.16635 0.19290 0.22435 0.32638 Eigenvalues --- 0.34192 0.38161 0.38683 0.39141 0.39789 Eigenvalues --- 0.40142 0.40267 0.40339 0.40469 0.41023 Eigenvalues --- 0.41963 0.46976 0.55634 0.64208 0.93971 Eigenvalues --- 1.25643 2.36156 Eigenvectors required to have negative eigenvalues: D11 D4 D24 D20 R7 1 0.26272 -0.24782 -0.24432 -0.24302 0.22389 R12 R14 D10 R3 A5 1 -0.22351 0.21821 0.21654 -0.19584 0.19524 RFO step: Lambda0=1.244693780D-08 Lambda=-5.64505380D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075354 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00008 0.00000 0.00004 0.00004 2.02980 R2 2.03320 0.00000 0.00000 -0.00001 -0.00001 2.03319 R3 2.62567 -0.00005 0.00000 -0.00014 -0.00014 2.62553 R4 4.51973 0.00014 0.00000 -0.00131 -0.00131 4.51842 R5 4.81177 -0.00004 0.00000 -0.00147 -0.00147 4.81030 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62530 0.00006 0.00000 0.00001 0.00001 2.62531 R8 2.03019 -0.00006 0.00000 -0.00006 -0.00006 2.03013 R9 2.03331 0.00001 0.00000 0.00002 0.00002 2.03332 R10 2.03004 -0.00001 0.00000 0.00002 0.00002 2.03006 R11 2.03353 -0.00010 0.00000 -0.00010 -0.00010 2.03343 R12 2.62543 -0.00006 0.00000 0.00004 0.00004 2.62547 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62511 0.00012 0.00000 0.00012 0.00012 2.62523 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 A1 1.98868 -0.00012 0.00000 -0.00036 -0.00036 1.98832 A2 2.07236 0.00017 0.00000 0.00045 0.00045 2.07280 A3 2.07744 -0.00005 0.00000 -0.00001 -0.00001 2.07742 A4 0.99616 0.00004 0.00000 0.00012 0.00012 0.99628 A5 1.27360 0.00005 0.00000 0.00049 0.00049 1.27410 A6 2.06295 -0.00001 0.00000 -0.00001 -0.00001 2.06294 A7 2.10285 0.00005 0.00000 -0.00001 -0.00001 2.10283 A8 2.06315 -0.00002 0.00000 -0.00003 -0.00003 2.06312 A9 2.07445 0.00002 0.00000 0.00013 0.00013 2.07458 A10 2.07705 0.00000 0.00000 0.00008 0.00008 2.07713 A11 1.98667 -0.00003 0.00000 -0.00003 -0.00003 1.98664 A12 2.14215 -0.00009 0.00000 -0.00010 -0.00010 2.14205 A13 1.57752 0.00023 0.00000 0.00097 0.00097 1.57849 A14 1.98657 0.00004 0.00000 -0.00035 -0.00035 1.98622 A15 2.07474 -0.00008 0.00000 -0.00030 -0.00030 2.07443 A16 2.07693 0.00000 0.00000 0.00027 0.00027 2.07720 A17 2.06268 0.00003 0.00000 0.00005 0.00005 2.06274 A18 2.10302 -0.00004 0.00000 -0.00002 -0.00002 2.10300 A19 2.06298 0.00002 0.00000 -0.00006 -0.00006 2.06292 A20 2.07475 -0.00002 0.00000 -0.00015 -0.00015 2.07460 A21 2.07705 0.00001 0.00000 0.00010 0.00010 2.07715 A22 1.98639 0.00001 0.00000 0.00019 0.00019 1.98657 D1 -1.82617 0.00013 0.00000 0.00063 0.00063 -1.82554 D2 -1.45426 0.00009 0.00000 0.00040 0.00040 -1.45386 D3 1.87216 0.00016 0.00000 0.00051 0.00051 1.87268 D4 2.24408 0.00012 0.00000 0.00029 0.00029 2.24437 D5 2.87242 0.00002 0.00000 -0.00053 -0.00053 2.87189 D6 -0.62310 0.00007 0.00000 -0.00072 -0.00072 -0.62381 D7 0.31599 0.00007 0.00000 -0.00055 -0.00055 0.31544 D8 3.10366 0.00012 0.00000 -0.00074 -0.00074 3.10293 D9 0.15443 0.00010 0.00000 0.00151 0.00151 0.15594 D10 -2.03312 0.00005 0.00000 0.00117 0.00117 -2.03195 D11 0.62539 0.00000 0.00000 -0.00050 -0.00050 0.62488 D12 -3.10257 -0.00004 0.00000 -0.00018 -0.00018 -3.10275 D13 -2.87016 0.00005 0.00000 -0.00069 -0.00069 -2.87085 D14 -0.31494 0.00001 0.00000 -0.00036 -0.00036 -0.31530 D15 -1.17067 0.00000 0.00000 -0.00010 -0.00010 -1.17077 D16 1.61612 0.00003 0.00000 -0.00019 -0.00019 1.61594 D17 2.87136 -0.00002 0.00000 -0.00053 -0.00053 2.87083 D18 -0.62503 0.00001 0.00000 -0.00062 -0.00062 -0.62565 D19 0.31605 0.00005 0.00000 0.00028 0.00029 0.31633 D20 3.10284 0.00008 0.00000 0.00020 0.00020 3.10304 D21 0.62555 -0.00001 0.00000 -0.00023 -0.00023 0.62531 D22 -3.10246 -0.00001 0.00000 0.00008 0.00008 -3.10238 D23 -2.87090 0.00002 0.00000 -0.00030 -0.00030 -2.87120 D24 -0.31573 0.00002 0.00000 0.00001 0.00001 -0.31571 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-2.760247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116645 -0.670041 -0.128701 2 1 0 -4.119580 -1.515730 0.533524 3 1 0 -3.158677 -0.188235 -0.216813 4 6 0 -5.269774 0.097167 -0.238428 5 1 0 -5.192300 1.069210 -0.692940 6 6 0 -6.522415 -0.500274 -0.175302 7 1 0 -6.665817 -1.335828 0.484546 8 1 0 -7.399046 0.111226 -0.299156 9 6 0 -4.158449 -1.729827 -1.847598 10 1 0 -4.015270 -0.894931 -2.508264 11 1 0 -3.281575 -2.341108 -1.723926 12 6 0 -5.411029 -2.327558 -1.784145 13 1 0 -5.487943 -3.299177 -1.328629 14 6 0 -6.564335 -1.560912 -1.893940 15 1 0 -6.564095 -0.715770 -2.557076 16 1 0 -7.522031 -2.043262 -1.805003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074123 0.000000 3 H 1.075919 1.802382 0.000000 4 C 1.389372 2.126098 2.130411 0.000000 5 H 2.121413 3.055627 2.437926 1.075849 0.000000 6 C 2.412203 2.703184 3.378435 1.389255 2.121423 7 H 2.705110 2.553054 3.756182 2.127229 3.056458 8 H 3.378400 3.754362 4.251727 2.130184 2.437730 9 C 2.019778 2.391044 2.456726 2.676262 3.199482 10 H 2.392316 3.106244 2.546354 2.776724 2.922096 11 H 2.456533 2.545503 2.630847 3.479199 4.042780 12 C 2.676432 2.774616 3.479413 2.878973 3.574437 13 H 3.198851 2.919027 4.042224 3.573694 4.424286 14 C 3.146571 3.445497 4.036769 2.676908 3.200379 15 H 3.448058 4.020870 4.165572 2.777095 2.922837 16 H 4.036382 4.162171 5.000232 3.479692 4.043737 6 7 8 9 10 6 C 0.000000 7 H 1.074297 0.000000 8 H 1.075989 1.801604 0.000000 9 C 3.145904 3.446886 4.035915 0.000000 10 H 3.447354 4.022027 4.164426 1.074259 0.000000 11 H 4.036082 4.164256 4.999748 1.076043 1.801368 12 C 2.676289 2.775784 3.479234 1.389340 2.127184 13 H 3.199087 2.920570 4.042644 2.121260 3.056257 14 C 2.020008 2.391267 2.456852 2.412253 2.705302 15 H 2.391866 3.105846 2.545440 2.705328 2.555580 16 H 2.456821 2.544720 2.631448 3.378422 3.756410 11 12 13 14 15 11 H 0.000000 12 C 2.130349 0.000000 13 H 2.437667 1.075851 0.000000 14 C 3.378480 1.389214 2.121264 0.000000 15 H 3.756435 2.127168 3.056334 1.074250 0.000000 16 H 4.251676 2.130161 2.437574 1.075989 1.801524 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 -0.979441 -1.204042 -0.257034 2 1 0 -0.824346 -1.273559 -1.317625 3 1 0 -1.305369 -2.123207 0.197399 4 6 0 -1.412569 0.002994 0.277587 5 1 0 -1.805236 0.003595 1.279217 6 6 0 -0.974021 1.208155 -0.256542 7 1 0 -0.819007 1.279490 -1.317200 8 1 0 -1.295844 2.128509 0.198574 9 6 0 0.973832 -1.208222 0.256980 10 1 0 0.819868 -1.279368 1.317765 11 1 0 1.295613 -2.128801 -0.197839 12 6 0 1.412362 -0.003149 -0.277580 13 1 0 1.804008 -0.004296 -1.279612 14 6 0 0.979695 1.204024 0.256692 15 1 0 0.825730 1.276206 1.317398 16 1 0 1.305437 2.122864 -0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913389 4.0348217 2.4722294 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 231.7779253220 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000038 0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321708 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000346977 -0.000039725 -0.000090169 2 1 0.000261246 -0.000029491 0.000099262 3 1 0.000040273 -0.000043159 0.000074020 4 6 0.000042346 0.000083022 -0.000046209 5 1 -0.000025869 -0.000003840 -0.000015300 6 6 0.000001040 -0.000005076 0.000100552 7 1 -0.000017494 0.000068107 0.000010713 8 1 -0.000003619 -0.000004792 0.000008795 9 6 0.000056601 -0.000003712 -0.000080992 10 1 0.000005036 0.000018100 0.000022111 11 1 -0.000043177 -0.000004056 0.000008425 12 6 0.000035261 -0.000034945 0.000007849 13 1 -0.000011844 -0.000004845 -0.000003627 14 6 0.000022676 0.000011834 -0.000094137 15 1 -0.000014855 -0.000008553 -0.000002884 16 1 -0.000000645 0.000001133 0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346977 RMS 0.000075025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258017 RMS 0.000076393 Search for a saddle point. Step number 27 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 20 21 22 23 24 25 26 27 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 0 Eigenvalues --- -0.16229 0.00882 0.01586 0.02051 0.02365 Eigenvalues --- 0.02621 0.03306 0.03707 0.04059 0.04840 Eigenvalues --- 0.06023 0.07605 0.09568 0.10173 0.11287 Eigenvalues --- 0.12809 0.13154 0.13794 0.14573 0.15039 Eigenvalues --- 0.15784 0.16647 0.19236 0.22360 0.32651 Eigenvalues --- 0.34175 0.38128 0.38686 0.39140 0.39792 Eigenvalues --- 0.40142 0.40270 0.40341 0.40470 0.41014 Eigenvalues --- 0.41965 0.46993 0.55623 0.64004 0.93902 Eigenvalues --- 1.26475 2.34297 Eigenvectors required to have negative eigenvalues: D4 D11 D20 D24 R4 1 -0.25737 0.25648 -0.23532 -0.23291 0.22948 R12 R7 R14 D3 D13 1 -0.22221 0.22111 0.21628 -0.21004 0.19358 RFO step: Lambda0=4.801257077D-08 Lambda=-6.42097070D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107528 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02980 0.00002 0.00000 -0.00029 -0.00029 2.02951 R2 2.03319 0.00001 0.00000 0.00008 0.00008 2.03327 R3 2.62553 0.00007 0.00000 0.00008 0.00008 2.62561 R4 4.51842 0.00021 0.00000 -0.00062 -0.00062 4.51780 R5 4.81030 -0.00005 0.00000 -0.00267 -0.00267 4.80764 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R7 2.62531 0.00000 0.00000 0.00011 0.00011 2.62542 R8 2.03013 -0.00004 0.00000 0.00001 0.00001 2.03013 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03334 R10 2.03006 0.00000 0.00000 0.00001 0.00001 2.03006 R11 2.03343 -0.00006 0.00000 -0.00001 -0.00001 2.03341 R12 2.62547 -0.00002 0.00000 -0.00001 -0.00001 2.62546 R13 2.03306 0.00000 0.00000 0.00002 0.00002 2.03309 R14 2.62523 0.00000 0.00000 0.00005 0.00005 2.62528 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 A1 1.98832 -0.00009 0.00000 -0.00057 -0.00057 1.98775 A2 2.07280 0.00015 0.00000 0.00087 0.00087 2.07367 A3 2.07742 -0.00007 0.00000 -0.00038 -0.00038 2.07704 A4 0.99628 0.00003 0.00000 0.00015 0.00015 0.99644 A5 1.27410 0.00004 0.00000 0.00110 0.00110 1.27520 A6 2.06294 -0.00003 0.00000 -0.00010 -0.00010 2.06284 A7 2.10283 0.00010 0.00000 0.00023 0.00023 2.10307 A8 2.06312 -0.00004 0.00000 -0.00024 -0.00024 2.06289 A9 2.07458 0.00000 0.00000 -0.00005 -0.00005 2.07453 A10 2.07713 0.00000 0.00000 -0.00004 -0.00004 2.07709 A11 1.98664 -0.00002 0.00000 -0.00015 -0.00015 1.98650 A12 2.14205 -0.00008 0.00000 -0.00063 -0.00063 2.14142 A13 1.57849 0.00026 0.00000 0.00116 0.00116 1.57965 A14 1.98622 0.00006 0.00000 0.00011 0.00011 1.98633 A15 2.07443 -0.00005 0.00000 0.00060 0.00060 2.07504 A16 2.07720 -0.00007 0.00000 -0.00058 -0.00058 2.07662 A17 2.06274 0.00002 0.00000 -0.00003 -0.00003 2.06270 A18 2.10300 -0.00002 0.00000 0.00021 0.00021 2.10321 A19 2.06292 0.00001 0.00000 -0.00018 -0.00018 2.06274 A20 2.07460 0.00002 0.00000 0.00012 0.00012 2.07473 A21 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07709 A22 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98652 D1 -1.82554 0.00013 0.00000 0.00039 0.00039 -1.82515 D2 -1.45386 0.00010 0.00000 -0.00028 -0.00028 -1.45413 D3 1.87268 0.00019 0.00000 0.00068 0.00068 1.87336 D4 2.24437 0.00016 0.00000 0.00002 0.00001 2.24438 D5 2.87189 0.00003 0.00000 -0.00093 -0.00093 2.87096 D6 -0.62381 0.00010 0.00000 -0.00129 -0.00129 -0.62511 D7 0.31544 0.00010 0.00000 -0.00059 -0.00059 0.31485 D8 3.10293 0.00017 0.00000 -0.00096 -0.00096 3.10197 D9 0.15594 0.00009 0.00000 0.00342 0.00342 0.15936 D10 -2.03195 -0.00002 0.00000 0.00203 0.00203 -2.02993 D11 0.62488 0.00001 0.00000 0.00026 0.00026 0.62514 D12 -3.10275 -0.00004 0.00000 -0.00023 -0.00023 -3.10298 D13 -2.87085 0.00008 0.00000 -0.00008 -0.00008 -2.87093 D14 -0.31530 0.00003 0.00000 -0.00057 -0.00057 -0.31587 D15 -1.17077 0.00003 0.00000 0.00003 0.00003 -1.17074 D16 1.61594 0.00007 0.00000 -0.00003 -0.00003 1.61590 D17 2.87083 -0.00003 0.00000 -0.00029 -0.00029 2.87054 D18 -0.62565 0.00001 0.00000 -0.00035 -0.00035 -0.62599 D19 0.31633 0.00004 0.00000 -0.00057 -0.00057 0.31576 D20 3.10304 0.00008 0.00000 -0.00063 -0.00063 3.10241 D21 0.62531 -0.00001 0.00000 -0.00038 -0.00038 0.62493 D22 -3.10238 -0.00002 0.00000 -0.00040 -0.00040 -3.10279 D23 -2.87120 0.00003 0.00000 -0.00041 -0.00041 -2.87162 D24 -0.31571 0.00002 0.00000 -0.00043 -0.00043 -0.31615 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003650 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-2.969254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116547 -0.669664 -0.129074 2 1 0 -4.117649 -1.515016 0.533341 3 1 0 -3.158992 -0.187117 -0.218127 4 6 0 -5.270105 0.097060 -0.238184 5 1 0 -5.193162 1.069199 -0.692591 6 6 0 -6.522635 -0.500747 -0.175088 7 1 0 -6.665710 -1.336493 0.484595 8 1 0 -7.399427 0.110668 -0.298278 9 6 0 -4.158382 -1.730299 -1.847314 10 1 0 -4.013907 -0.895626 -2.507987 11 1 0 -3.282220 -2.342404 -1.722737 12 6 0 -5.411260 -2.327427 -1.784231 13 1 0 -5.488748 -3.299000 -1.328686 14 6 0 -6.564347 -1.560451 -1.894328 15 1 0 -6.563713 -0.715069 -2.557150 16 1 0 -7.522178 -2.042666 -1.806012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073972 0.000000 3 H 1.075963 1.801956 0.000000 4 C 1.389412 2.126546 2.130248 0.000000 5 H 2.121390 3.055783 2.437477 1.075853 0.000000 6 C 2.412449 2.704547 3.378508 1.389312 2.121330 7 H 2.705454 2.554773 3.756589 2.127251 3.056390 8 H 3.378587 3.755597 4.251634 2.130214 2.437595 9 C 2.019665 2.390716 2.456510 2.676652 3.200210 10 H 2.391824 3.105492 2.544862 2.777672 2.923498 11 H 2.456405 2.544091 2.631407 3.479449 4.043753 12 C 2.676565 2.775713 3.479414 2.878944 3.574397 13 H 3.199283 2.920557 4.042885 3.573545 4.424156 14 C 3.146640 3.447024 4.036352 2.676792 3.199903 15 H 3.447642 4.021726 4.164359 2.776793 2.922089 16 H 4.036777 4.164349 5.000183 3.479704 4.043232 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.075997 1.801529 0.000000 9 C 3.146082 3.446676 4.036465 0.000000 10 H 3.448487 4.022681 4.166196 1.074263 0.000000 11 H 4.035742 4.163193 4.999804 1.076035 1.801430 12 C 2.676052 2.775458 3.479249 1.389332 2.127550 13 H 3.198426 2.919703 4.042063 2.121243 3.056487 14 C 2.020024 2.391590 2.457106 2.412411 2.706162 15 H 2.392038 3.106249 2.546127 2.705582 2.556663 16 H 2.456931 2.545407 2.631573 3.378520 3.757184 11 12 13 14 15 11 H 0.000000 12 C 2.129980 0.000000 13 H 2.437030 1.075863 0.000000 14 C 3.378351 1.389239 2.121184 0.000000 15 H 3.756682 2.127263 3.056366 1.074246 0.000000 16 H 4.251355 2.130150 2.437427 1.075997 1.801494 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 -0.978929 -1.204633 -0.256432 2 1 0 -0.824284 -1.275914 -1.316818 3 1 0 -1.304289 -2.123456 0.199201 4 6 0 -1.412656 0.002598 0.277366 5 1 0 -1.805411 0.003580 1.278966 6 6 0 -0.974402 1.207812 -0.257033 7 1 0 -0.819217 1.278853 -1.317689 8 1 0 -1.297025 2.128172 0.197521 9 6 0 0.974525 -1.207938 0.256456 10 1 0 0.820744 -1.280435 1.317180 11 1 0 1.296716 -2.127745 -0.199614 12 6 0 1.412311 -0.002330 -0.277487 13 1 0 1.803893 -0.002748 -1.279557 14 6 0 0.979063 1.204469 0.257226 15 1 0 0.824696 1.276225 1.317899 16 1 0 1.304702 2.123602 -0.197662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907926 4.0349237 2.4720120 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 231.7725830588 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000005 -0.000225 Ang= 0.03 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) = -231.619321983 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 -0.000258223 0.000091176 -0.000133794 2 1 0.000158129 -0.000114724 0.000171008 3 1 0.000023519 -0.000037821 0.000075614 4 6 0.000023550 0.000026497 -0.000074860 5 1 -0.000011953 -0.000004518 -0.000013127 6 6 0.000043678 0.000006709 0.000135903 7 1 -0.000015943 0.000049907 -0.000009086 8 1 0.000001669 -0.000006312 -0.000014641 9 6 0.000059318 -0.000024980 -0.000042865 10 1 -0.000038501 -0.000012172 -0.000001764 11 1 -0.000004069 0.000024307 -0.000011148 12 6 -0.000005442 0.000004676 -0.000015185 13 1 0.000000532 -0.000001026 -0.000015334 14 6 0.000025989 -0.000000641 -0.000060681 15 1 -0.000004260 -0.000007810 -0.000004382 16 1 0.000002009 0.000006731 0.000014343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258223 RMS 0.000066502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160297 RMS 0.000055404 Search for a saddle point. Step number 28 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 20 21 22 23 24 25 26 27 28 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 0 0 Eigenvalues --- -0.16473 0.00756 0.01609 0.02024 0.02382 Eigenvalues --- 0.02664 0.03383 0.03655 0.04007 0.04898 Eigenvalues --- 0.05971 0.07600 0.09571 0.10147 0.11235 Eigenvalues --- 0.12791 0.13161 0.13730 0.14607 0.15043 Eigenvalues --- 0.15819 0.16658 0.19299 0.22306 0.32688 Eigenvalues --- 0.34166 0.38121 0.38687 0.39142 0.39796 Eigenvalues --- 0.40140 0.40272 0.40341 0.40470 0.41015 Eigenvalues --- 0.41980 0.47014 0.55643 0.64005 0.93297 Eigenvalues --- 1.27207 2.32278 Eigenvectors required to have negative eigenvalues: D4 D11 D20 D3 R4 1 0.26759 -0.24420 0.23810 0.22910 -0.22569 R12 D24 R7 R14 R3 1 0.22323 0.22207 -0.21992 -0.21741 0.19729 RFO step: Lambda0=1.903050770D-08 Lambda=-2.10277112D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018953 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 0.00012 0.00000 0.00018 0.00018 2.02969 R2 2.03327 0.00000 0.00000 0.00002 0.00002 2.03329 R3 2.62561 0.00000 0.00000 -0.00011 -0.00011 2.62550 R4 4.51780 0.00016 0.00000 0.00047 0.00047 4.51827 R5 4.80764 -0.00001 0.00000 0.00043 0.00043 4.80807 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R7 2.62542 -0.00004 0.00000 -0.00001 -0.00001 2.62541 R8 2.03013 -0.00004 0.00000 -0.00006 -0.00006 2.03007 R9 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R10 2.03006 -0.00001 0.00000 0.00000 0.00000 2.03006 R11 2.03341 -0.00004 0.00000 0.00001 0.00001 2.03342 R12 2.62546 -0.00002 0.00000 -0.00005 -0.00005 2.62541 R13 2.03309 -0.00001 0.00000 -0.00001 -0.00001 2.03308 R14 2.62528 -0.00002 0.00000 0.00005 0.00005 2.62533 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.98775 -0.00009 0.00000 -0.00035 -0.00035 1.98740 A2 2.07367 0.00014 0.00000 0.00022 0.00022 2.07390 A3 2.07704 -0.00005 0.00000 0.00005 0.00005 2.07709 A4 0.99644 0.00001 0.00000 -0.00007 -0.00007 0.99637 A5 1.27520 0.00000 0.00000 -0.00012 -0.00012 1.27508 A6 2.06284 -0.00003 0.00000 0.00001 0.00001 2.06285 A7 2.10307 0.00006 0.00000 -0.00005 -0.00005 2.10302 A8 2.06289 -0.00001 0.00000 0.00001 0.00001 2.06290 A9 2.07453 0.00002 0.00000 0.00009 0.00009 2.07462 A10 2.07709 -0.00001 0.00000 -0.00004 -0.00004 2.07704 A11 1.98650 -0.00001 0.00000 -0.00005 -0.00005 1.98645 A12 2.14142 -0.00003 0.00000 0.00000 0.00000 2.14142 A13 1.57965 0.00016 0.00000 0.00013 0.00013 1.57978 A14 1.98633 0.00003 0.00000 -0.00008 -0.00008 1.98625 A15 2.07504 -0.00007 0.00000 -0.00031 -0.00031 2.07473 A16 2.07662 0.00001 0.00000 0.00039 0.00039 2.07702 A17 2.06270 0.00001 0.00000 -0.00001 -0.00001 2.06269 A18 2.10321 -0.00003 0.00000 -0.00012 -0.00012 2.10309 A19 2.06274 0.00002 0.00000 -0.00001 -0.00001 2.06273 A20 2.07473 0.00000 0.00000 -0.00008 -0.00008 2.07465 A21 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A22 1.98652 0.00000 0.00000 -0.00003 -0.00003 1.98648 D1 -1.82515 0.00008 0.00000 0.00003 0.00003 -1.82512 D2 -1.45413 0.00007 0.00000 0.00003 0.00003 -1.45410 D3 1.87336 0.00011 0.00000 0.00016 0.00016 1.87352 D4 2.24438 0.00010 0.00000 0.00016 0.00016 2.24454 D5 2.87096 0.00004 0.00000 -0.00018 -0.00018 2.87078 D6 -0.62511 0.00009 0.00000 -0.00025 -0.00025 -0.62535 D7 0.31485 0.00007 0.00000 0.00007 0.00007 0.31493 D8 3.10197 0.00013 0.00000 0.00001 0.00001 3.10198 D9 0.15936 0.00001 0.00000 0.00003 0.00003 0.15938 D10 -2.02993 -0.00001 0.00000 0.00031 0.00031 -2.02961 D11 0.62514 0.00000 0.00000 0.00012 0.00012 0.62527 D12 -3.10298 -0.00001 0.00000 0.00011 0.00011 -3.10287 D13 -2.87093 0.00005 0.00000 0.00005 0.00005 -2.87088 D14 -0.31587 0.00004 0.00000 0.00004 0.00004 -0.31583 D15 -1.17074 0.00002 0.00000 0.00025 0.00025 -1.17049 D16 1.61590 0.00004 0.00000 -0.00018 -0.00018 1.61572 D17 2.87054 -0.00003 0.00000 0.00029 0.00029 2.87084 D18 -0.62599 0.00000 0.00000 -0.00014 -0.00014 -0.62613 D19 0.31576 0.00002 0.00000 0.00031 0.00031 0.31607 D20 3.10241 0.00004 0.00000 -0.00012 -0.00012 3.10229 D21 0.62493 0.00000 0.00000 0.00017 0.00017 0.62510 D22 -3.10279 0.00000 0.00000 -0.00008 -0.00008 -3.10287 D23 -2.87162 0.00002 0.00000 -0.00027 -0.00027 -2.87188 D24 -0.31615 0.00002 0.00000 -0.00052 -0.00052 -0.31667 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-9.562249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = 0.0 ! ! R4 R(2,9) 2.3907 -DE/DX = 0.0002 ! ! R5 R(2,11) 2.5441 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8894 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 118.8127 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 119.0057 -DE/DX = -0.0001 ! ! A4 A(1,2,9) 57.0917 -DE/DX = 0.0 ! ! A5 A(1,2,11) 73.0635 -DE/DX = 0.0 ! ! A6 A(1,4,5) 118.192 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.497 -DE/DX = 0.0001 ! ! A8 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.8617 -DE/DX = 0.0 ! ! A10 A(4,6,8) 119.0082 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.818 -DE/DX = 0.0 ! ! A12 A(2,9,10) 122.6942 -DE/DX = 0.0 ! ! A13 A(2,9,12) 90.5073 -DE/DX = 0.0002 ! ! A14 A(10,9,11) 113.8083 -DE/DX = 0.0 ! ! A15 A(10,9,12) 118.8908 -DE/DX = -0.0001 ! ! A16 A(11,9,12) 118.9818 -DE/DX = 0.0 ! ! A17 A(9,12,13) 118.1842 -DE/DX = 0.0 ! ! A18 A(9,12,14) 120.5049 -DE/DX = 0.0 ! ! A19 A(13,12,14) 118.1864 -DE/DX = 0.0 ! ! A20 A(12,14,15) 118.8731 -DE/DX = 0.0 ! ! A21 A(12,14,16) 119.0083 -DE/DX = 0.0 ! ! A22 A(15,14,16) 113.819 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -104.5736 -DE/DX = 0.0001 ! ! D2 D(3,1,2,11) -83.3156 -DE/DX = 0.0001 ! ! D3 D(4,1,2,9) 107.3357 -DE/DX = 0.0001 ! ! D4 D(4,1,2,11) 128.5936 -DE/DX = 0.0001 ! ! D5 D(2,1,4,5) 164.4939 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -35.816 -DE/DX = 0.0001 ! ! D7 D(3,1,4,5) 18.0398 -DE/DX = 0.0001 ! ! D8 D(3,1,4,6) 177.7298 -DE/DX = 0.0001 ! ! D9 D(1,2,9,10) 9.1306 -DE/DX = 0.0 ! ! D10 D(1,2,9,12) -116.3062 -DE/DX = 0.0 ! ! D11 D(1,4,6,7) 35.8181 -DE/DX = 0.0 ! ! D12 D(1,4,6,8) -177.7875 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) -164.4923 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) -18.098 -DE/DX = 0.0 ! ! D15 D(2,9,12,13) -67.0787 -DE/DX = 0.0 ! ! D16 D(2,9,12,14) 92.5844 -DE/DX = 0.0 ! ! D17 D(10,9,12,13) 164.4701 -DE/DX = 0.0 ! ! D18 D(10,9,12,14) -35.8668 -DE/DX = 0.0 ! ! D19 D(11,9,12,13) 18.0918 -DE/DX = 0.0 ! ! D20 D(11,9,12,14) 177.7549 -DE/DX = 0.0 ! ! D21 D(9,12,14,15) 35.8059 -DE/DX = 0.0 ! ! D22 D(9,12,14,16) -177.7766 -DE/DX = 0.0 ! ! D23 D(13,12,14,15) -164.5314 -DE/DX = 0.0 ! ! D24 D(13,12,14,16) -18.114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116547 -0.669664 -0.129074 2 1 0 -4.117649 -1.515016 0.533341 3 1 0 -3.158992 -0.187117 -0.218127 4 6 0 -5.270105 0.097060 -0.238184 5 1 0 -5.193162 1.069199 -0.692591 6 6 0 -6.522635 -0.500747 -0.175088 7 1 0 -6.665710 -1.336493 0.484595 8 1 0 -7.399427 0.110668 -0.298278 9 6 0 -4.158382 -1.730299 -1.847314 10 1 0 -4.013907 -0.895626 -2.507987 11 1 0 -3.282220 -2.342404 -1.722737 12 6 0 -5.411260 -2.327427 -1.784231 13 1 0 -5.488748 -3.299000 -1.328686 14 6 0 -6.564347 -1.560451 -1.894328 15 1 0 -6.563713 -0.715069 -2.557150 16 1 0 -7.522178 -2.042666 -1.806012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073972 0.000000 3 H 1.075963 1.801956 0.000000 4 C 1.389412 2.126546 2.130248 0.000000 5 H 2.121390 3.055783 2.437477 1.075853 0.000000 6 C 2.412449 2.704547 3.378508 1.389312 2.121330 7 H 2.705454 2.554773 3.756589 2.127251 3.056390 8 H 3.378587 3.755597 4.251634 2.130214 2.437595 9 C 2.019665 2.390716 2.456510 2.676652 3.200210 10 H 2.391824 3.105492 2.544862 2.777672 2.923498 11 H 2.456405 2.544091 2.631407 3.479449 4.043753 12 C 2.676565 2.775713 3.479414 2.878944 3.574397 13 H 3.199283 2.920557 4.042885 3.573545 4.424156 14 C 3.146640 3.447024 4.036352 2.676792 3.199903 15 H 3.447642 4.021726 4.164359 2.776793 2.922089 16 H 4.036777 4.164349 5.000183 3.479704 4.043232 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.075997 1.801529 0.000000 9 C 3.146082 3.446676 4.036465 0.000000 10 H 3.448487 4.022681 4.166196 1.074263 0.000000 11 H 4.035742 4.163193 4.999804 1.076035 1.801430 12 C 2.676052 2.775458 3.479249 1.389332 2.127550 13 H 3.198426 2.919703 4.042063 2.121243 3.056487 14 C 2.020024 2.391590 2.457106 2.412411 2.706162 15 H 2.392038 3.106249 2.546127 2.705582 2.556663 16 H 2.456931 2.545407 2.631573 3.378520 3.757184 11 12 13 14 15 11 H 0.000000 12 C 2.129980 0.000000 13 H 2.437030 1.075863 0.000000 14 C 3.378351 1.389239 2.121184 0.000000 15 H 3.756682 2.127263 3.056366 1.074246 0.000000 16 H 4.251355 2.130150 2.437427 1.075997 1.801494 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 -0.978929 -1.204633 -0.256432 2 1 0 -0.824284 -1.275914 -1.316818 3 1 0 -1.304289 -2.123456 0.199201 4 6 0 -1.412656 0.002598 0.277366 5 1 0 -1.805411 0.003580 1.278966 6 6 0 -0.974402 1.207812 -0.257033 7 1 0 -0.819217 1.278853 -1.317689 8 1 0 -1.297025 2.128172 0.197521 9 6 0 0.974525 -1.207938 0.256456 10 1 0 0.820744 -1.280435 1.317180 11 1 0 1.296716 -2.127745 -0.199614 12 6 0 1.412311 -0.002330 -0.277487 13 1 0 1.803893 -0.002748 -1.279557 14 6 0 0.979063 1.204469 0.257226 15 1 0 0.824696 1.276225 1.317899 16 1 0 1.304702 2.123602 -0.197662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907926 4.0349237 2.4720120 ********************************************************************** 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03222 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65472 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57218 -0.52891 -0.50795 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33722 -0.28098 Alpha virt. eigenvalues -- 0.14404 0.20694 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34121 0.37753 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38830 0.41866 0.53022 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57352 0.88007 0.88845 0.89375 Alpha virt. eigenvalues -- 0.93600 0.97950 0.98262 1.06951 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09158 1.12132 1.14702 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28945 1.29577 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34297 1.38373 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45968 1.48864 1.61272 1.62732 1.67706 Alpha virt. eigenvalues -- 1.77740 1.95881 2.00059 2.28252 2.30845 Alpha virt. eigenvalues -- 2.75446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373550 0.397127 0.387670 0.438266 -0.042375 -0.112825 2 H 0.397127 0.474316 -0.023988 -0.049840 0.002277 0.000568 3 H 0.387670 -0.023988 0.471583 -0.044461 -0.002373 0.003383 4 C 0.438266 -0.049840 -0.044461 5.303889 0.407674 0.438526 5 H -0.042375 0.002277 -0.002373 0.407674 0.468772 -0.042371 6 C -0.112825 0.000568 0.003383 0.438526 -0.042371 5.373402 7 H 0.000558 0.001860 -0.000042 -0.049748 0.002275 0.397093 8 H 0.003384 -0.000042 -0.000062 -0.044463 -0.002378 0.387647 9 C 0.093326 -0.021103 -0.010576 -0.055831 0.000218 -0.018461 10 H -0.021033 0.000963 -0.000564 -0.006384 0.000396 0.000461 11 H -0.010584 -0.000569 -0.000294 0.001088 -0.000016 0.000187 12 C -0.055891 -0.006410 0.001086 -0.052674 0.000009 -0.055944 13 H 0.000221 0.000400 -0.000016 0.000011 0.000004 0.000214 14 C -0.018432 0.000462 0.000187 -0.055813 0.000214 0.093189 15 H 0.000461 -0.000005 -0.000011 -0.006390 0.000398 -0.021018 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010555 7 8 9 10 11 12 1 C 0.000558 0.003384 0.093326 -0.021033 -0.010584 -0.055891 2 H 0.001860 -0.000042 -0.021103 0.000963 -0.000569 -0.006410 3 H -0.000042 -0.000062 -0.010576 -0.000564 -0.000294 0.001086 4 C -0.049748 -0.044463 -0.055831 -0.006384 0.001088 -0.052674 5 H 0.002275 -0.002378 0.000218 0.000396 -0.000016 0.000009 6 C 0.397093 0.387647 -0.018461 0.000461 0.000187 -0.055944 7 H 0.474484 -0.024073 0.000462 -0.000005 -0.000011 -0.006424 8 H -0.024073 0.471704 0.000187 -0.000011 0.000000 0.001086 9 C 0.000462 0.000187 5.373511 0.397065 0.387630 0.438403 10 H -0.000005 -0.000011 0.397065 0.474362 -0.024085 -0.049664 11 H -0.000011 0.000000 0.387630 -0.024085 0.471859 -0.044513 12 C -0.006424 0.001086 0.438403 -0.049664 -0.044513 5.303892 13 H 0.000401 -0.000016 -0.042395 0.002273 -0.002383 0.407705 14 C -0.021066 -0.010542 -0.112854 0.000551 0.003389 0.438470 15 H 0.000962 -0.000563 0.000554 0.001852 -0.000042 -0.049720 16 H -0.000564 -0.000293 0.003385 -0.000042 -0.000062 -0.044478 13 14 15 16 1 C 0.000221 -0.018432 0.000461 0.000187 2 H 0.000400 0.000462 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000011 -0.055813 -0.006390 0.001084 5 H 0.000004 0.000214 0.000398 -0.000016 6 C 0.000214 0.093189 -0.021018 -0.010555 7 H 0.000401 -0.021066 0.000962 -0.000564 8 H -0.000016 -0.010542 -0.000563 -0.000293 9 C -0.042395 -0.112854 0.000554 0.003385 10 H 0.002273 0.000551 0.001852 -0.000042 11 H -0.002383 0.003389 -0.000042 -0.000062 12 C 0.407705 0.438470 -0.049720 -0.044478 13 H 0.468784 -0.042403 0.002275 -0.002378 14 C -0.042403 5.373380 0.397079 0.387638 15 H 0.002275 0.397079 0.474358 -0.024071 16 H -0.002378 0.387638 -0.024071 0.471733 Mulliken charges: 1 1 C -0.433611 2 H 0.223997 3 H 0.218477 4 C -0.224931 5 H 0.207293 6 C -0.433496 7 H 0.223840 8 H 0.218435 9 C -0.433522 10 H 0.223865 11 H 0.218407 12 C -0.224933 13 H 0.207306 14 C -0.433448 15 H 0.223880 16 H 0.218442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 4 C -0.017638 6 C 0.008779 9 C 0.008750 12 C -0.017626 14 C 0.008873 Electronic spatial extent (au): = 569.8150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6423 ZZ= -36.8786 XY= 0.0170 XZ= -2.0289 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3233 ZZ= 2.0871 XY= 0.0170 XZ= -2.0289 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0080 YYY= 0.0059 ZZZ= -0.0005 XYY= 0.0000 XXY= 0.0047 XXZ= 0.0086 XZZ= 0.0049 YZZ= -0.0027 YYZ= 0.0068 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5376 YYYY= -308.2257 ZZZZ= -86.4867 XXXY= 0.1145 XXXZ= -13.2495 YYYX= 0.0412 YYYZ= 0.0099 ZZZX= -2.6589 ZZZY= 0.0007 XXYY= -111.4679 XXZZ= -73.4526 YYZZ= -68.8286 XXYZ= 0.0063 YYXZ= -4.0349 ZZXY= 0.0017 N-N= 2.317725830588D+02 E-N=-1.001886247389D+03 KE= 2.312272894816D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RHF|3-21G|C6H10|YD1412|24-Jan-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-4.1165474822,-0.6696640263,-0.1290737763|H,-4.1176 488018,-1.5150163639,0.5333409274|H,-3.1589917018,-0.1871167067,-0.218 127257|C,-5.2701046613,0.0970600341,-0.2381844529|H,-5.1931620736,1.06 91992549,-0.692590669|C,-6.5226353462,-0.5007473756,-0.1750875942|H,-6 .6657103191,-1.3364927314,0.4845947516|H,-7.3994274475,0.1106682105,-0 .2982782844|C,-4.1583820539,-1.7302989949,-1.8473138956|H,-4.013907321 7,-0.8956258684,-2.5079866519|H,-3.2822199512,-2.3424040343,-1.7227374 335|C,-5.4112595529,-2.3274266184,-1.7842313584|H,-5.4887475943,-3.299 0000671,-1.3286859975|C,-6.5643473427,-1.5604505817,-1.8943275902|H,-6 .5637126638,-0.7150688844,-2.5571502313|H,-7.5221775358,-2.0426663063, -1.8060116168||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619322|RMSD= 9.141e-009|RMSF=6.650e-005|Dipole=-0.0001511,-0.0000247,-0.0000947|Qua drupole=2.4653922,0.1385929,-2.6039851,-0.1076209,-0.1038524,-2.856695 5|PG=C01 [X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 24 11:30:30 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1165474822,-0.6696640263,-0.1290737763 H,0,-4.1176488018,-1.5150163639,0.5333409274 H,0,-3.1589917018,-0.1871167067,-0.218127257 C,0,-5.2701046613,0.0970600341,-0.2381844529 H,0,-5.1931620736,1.0691992549,-0.692590669 C,0,-6.5226353462,-0.5007473756,-0.1750875942 H,0,-6.6657103191,-1.3364927314,0.4845947516 H,0,-7.3994274475,0.1106682105,-0.2982782844 C,0,-4.1583820539,-1.7302989949,-1.8473138956 H,0,-4.0139073217,-0.8956258684,-2.5079866519 H,0,-3.2822199512,-2.3424040343,-1.7227374335 C,0,-5.4112595529,-2.3274266184,-1.7842313584 H,0,-5.4887475943,-3.2990000671,-1.3286859975 C,0,-6.5643473427,-1.5604505817,-1.8943275902 H,0,-6.5637126638,-0.7150688844,-2.5571502313 H,0,-7.5221775358,-2.0426663063,-1.8060116168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(2,9) 2.3907 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.5441 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8894 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8127 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0057 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 57.0917 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 73.0635 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 118.192 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.497 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.1947 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.8617 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 119.0082 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.818 calculate D2E/DX2 analytically ! ! A12 A(2,9,10) 122.6942 calculate D2E/DX2 analytically ! ! A13 A(2,9,12) 90.5073 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 113.8083 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 118.8908 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 118.9818 calculate D2E/DX2 analytically ! ! A17 A(9,12,13) 118.1842 calculate D2E/DX2 analytically ! ! A18 A(9,12,14) 120.5049 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 118.1864 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 118.8731 calculate D2E/DX2 analytically ! ! A21 A(12,14,16) 119.0083 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 113.819 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,9) -104.5736 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) -83.3156 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) 107.3357 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,11) 128.5936 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 164.4939 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -35.816 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 18.0398 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 177.7298 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 9.1306 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,12) -116.3062 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,7) 35.8181 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,8) -177.7875 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) -164.4923 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) -18.098 calculate D2E/DX2 analytically ! ! D15 D(2,9,12,13) -67.0787 calculate D2E/DX2 analytically ! ! D16 D(2,9,12,14) 92.5844 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) 164.4701 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) -35.8668 calculate D2E/DX2 analytically ! ! D19 D(11,9,12,13) 18.0918 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,14) 177.7549 calculate D2E/DX2 analytically ! ! D21 D(9,12,14,15) 35.8059 calculate D2E/DX2 analytically ! ! D22 D(9,12,14,16) -177.7766 calculate D2E/DX2 analytically ! ! D23 D(13,12,14,15) -164.5314 calculate D2E/DX2 analytically ! ! D24 D(13,12,14,16) -18.114 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 -4.116547 -0.669664 -0.129074 2 1 0 -4.117649 -1.515016 0.533341 3 1 0 -3.158992 -0.187117 -0.218127 4 6 0 -5.270105 0.097060 -0.238184 5 1 0 -5.193162 1.069199 -0.692591 6 6 0 -6.522635 -0.500747 -0.175088 7 1 0 -6.665710 -1.336493 0.484595 8 1 0 -7.399427 0.110668 -0.298278 9 6 0 -4.158382 -1.730299 -1.847314 10 1 0 -4.013907 -0.895626 -2.507987 11 1 0 -3.282220 -2.342404 -1.722737 12 6 0 -5.411260 -2.327427 -1.784231 13 1 0 -5.488748 -3.299000 -1.328686 14 6 0 -6.564347 -1.560451 -1.894328 15 1 0 -6.563713 -0.715069 -2.557150 16 1 0 -7.522178 -2.042666 -1.806012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073972 0.000000 3 H 1.075963 1.801956 0.000000 4 C 1.389412 2.126546 2.130248 0.000000 5 H 2.121390 3.055783 2.437477 1.075853 0.000000 6 C 2.412449 2.704547 3.378508 1.389312 2.121330 7 H 2.705454 2.554773 3.756589 2.127251 3.056390 8 H 3.378587 3.755597 4.251634 2.130214 2.437595 9 C 2.019665 2.390716 2.456510 2.676652 3.200210 10 H 2.391824 3.105492 2.544862 2.777672 2.923498 11 H 2.456405 2.544091 2.631407 3.479449 4.043753 12 C 2.676565 2.775713 3.479414 2.878944 3.574397 13 H 3.199283 2.920557 4.042885 3.573545 4.424156 14 C 3.146640 3.447024 4.036352 2.676792 3.199903 15 H 3.447642 4.021726 4.164359 2.776793 2.922089 16 H 4.036777 4.164349 5.000183 3.479704 4.043232 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.075997 1.801529 0.000000 9 C 3.146082 3.446676 4.036465 0.000000 10 H 3.448487 4.022681 4.166196 1.074263 0.000000 11 H 4.035742 4.163193 4.999804 1.076035 1.801430 12 C 2.676052 2.775458 3.479249 1.389332 2.127550 13 H 3.198426 2.919703 4.042063 2.121243 3.056487 14 C 2.020024 2.391590 2.457106 2.412411 2.706162 15 H 2.392038 3.106249 2.546127 2.705582 2.556663 16 H 2.456931 2.545407 2.631573 3.378520 3.757184 11 12 13 14 15 11 H 0.000000 12 C 2.129980 0.000000 13 H 2.437030 1.075863 0.000000 14 C 3.378351 1.389239 2.121184 0.000000 15 H 3.756682 2.127263 3.056366 1.074246 0.000000 16 H 4.251355 2.130150 2.437427 1.075997 1.801494 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 -0.978929 -1.204633 -0.256432 2 1 0 -0.824284 -1.275914 -1.316818 3 1 0 -1.304289 -2.123456 0.199201 4 6 0 -1.412656 0.002598 0.277366 5 1 0 -1.805411 0.003580 1.278966 6 6 0 -0.974402 1.207812 -0.257033 7 1 0 -0.819217 1.278853 -1.317689 8 1 0 -1.297025 2.128172 0.197521 9 6 0 0.974525 -1.207938 0.256456 10 1 0 0.820744 -1.280435 1.317180 11 1 0 1.296716 -2.127745 -0.199614 12 6 0 1.412311 -0.002330 -0.277487 13 1 0 1.803893 -0.002748 -1.279557 14 6 0 0.979063 1.204469 0.257226 15 1 0 0.824696 1.276225 1.317899 16 1 0 1.304702 2.123602 -0.197662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907926 4.0349237 2.4720120 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 231.7725830588 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\CHAIR_TS_GUESS\CHAIR_TS_GUESS.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) = -231.619321983 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.09D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.66D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.27D-10 5.93D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.02D-10 2.24D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-12 5.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.27D-14 8.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.46D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.92D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 300 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 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03222 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65472 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57218 -0.52891 -0.50795 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33722 -0.28098 Alpha virt. eigenvalues -- 0.14404 0.20694 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34121 0.37753 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38830 0.41866 0.53022 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57352 0.88007 0.88845 0.89375 Alpha virt. eigenvalues -- 0.93600 0.97950 0.98262 1.06951 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09158 1.12132 1.14702 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28945 1.29577 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34297 1.38373 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45968 1.48864 1.61272 1.62732 1.67706 Alpha virt. eigenvalues -- 1.77740 1.95881 2.00059 2.28252 2.30845 Alpha virt. eigenvalues -- 2.75446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373550 0.397127 0.387670 0.438266 -0.042375 -0.112825 2 H 0.397127 0.474316 -0.023988 -0.049840 0.002277 0.000568 3 H 0.387670 -0.023988 0.471583 -0.044461 -0.002373 0.003383 4 C 0.438266 -0.049840 -0.044461 5.303889 0.407674 0.438526 5 H -0.042375 0.002277 -0.002373 0.407674 0.468772 -0.042371 6 C -0.112825 0.000568 0.003383 0.438526 -0.042371 5.373402 7 H 0.000558 0.001860 -0.000042 -0.049748 0.002275 0.397093 8 H 0.003384 -0.000042 -0.000062 -0.044463 -0.002378 0.387647 9 C 0.093326 -0.021103 -0.010576 -0.055831 0.000218 -0.018461 10 H -0.021033 0.000963 -0.000564 -0.006384 0.000396 0.000461 11 H -0.010584 -0.000569 -0.000294 0.001088 -0.000016 0.000187 12 C -0.055891 -0.006410 0.001086 -0.052674 0.000009 -0.055944 13 H 0.000221 0.000400 -0.000016 0.000011 0.000004 0.000214 14 C -0.018432 0.000462 0.000187 -0.055813 0.000214 0.093189 15 H 0.000461 -0.000005 -0.000011 -0.006390 0.000398 -0.021018 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010555 7 8 9 10 11 12 1 C 0.000558 0.003384 0.093326 -0.021033 -0.010584 -0.055891 2 H 0.001860 -0.000042 -0.021103 0.000963 -0.000569 -0.006410 3 H -0.000042 -0.000062 -0.010576 -0.000564 -0.000294 0.001086 4 C -0.049748 -0.044463 -0.055831 -0.006384 0.001088 -0.052674 5 H 0.002275 -0.002378 0.000218 0.000396 -0.000016 0.000009 6 C 0.397093 0.387647 -0.018461 0.000461 0.000187 -0.055944 7 H 0.474484 -0.024073 0.000462 -0.000005 -0.000011 -0.006424 8 H -0.024073 0.471704 0.000187 -0.000011 0.000000 0.001086 9 C 0.000462 0.000187 5.373511 0.397065 0.387630 0.438403 10 H -0.000005 -0.000011 0.397065 0.474362 -0.024085 -0.049664 11 H -0.000011 0.000000 0.387630 -0.024085 0.471859 -0.044513 12 C -0.006424 0.001086 0.438403 -0.049664 -0.044513 5.303892 13 H 0.000401 -0.000016 -0.042395 0.002273 -0.002383 0.407705 14 C -0.021066 -0.010542 -0.112854 0.000551 0.003389 0.438470 15 H 0.000962 -0.000563 0.000554 0.001852 -0.000042 -0.049720 16 H -0.000564 -0.000293 0.003385 -0.000042 -0.000062 -0.044478 13 14 15 16 1 C 0.000221 -0.018432 0.000461 0.000187 2 H 0.000400 0.000462 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000011 -0.055813 -0.006390 0.001084 5 H 0.000004 0.000214 0.000398 -0.000016 6 C 0.000214 0.093189 -0.021018 -0.010555 7 H 0.000401 -0.021066 0.000962 -0.000564 8 H -0.000016 -0.010542 -0.000563 -0.000293 9 C -0.042395 -0.112854 0.000554 0.003385 10 H 0.002273 0.000551 0.001852 -0.000042 11 H -0.002383 0.003389 -0.000042 -0.000062 12 C 0.407705 0.438470 -0.049720 -0.044478 13 H 0.468784 -0.042403 0.002275 -0.002378 14 C -0.042403 5.373380 0.397079 0.387638 15 H 0.002275 0.397079 0.474358 -0.024071 16 H -0.002378 0.387638 -0.024071 0.471733 Mulliken charges: 1 1 C -0.433611 2 H 0.223997 3 H 0.218477 4 C -0.224931 5 H 0.207293 6 C -0.433496 7 H 0.223840 8 H 0.218435 9 C -0.433522 10 H 0.223865 11 H 0.218407 12 C -0.224933 13 H 0.207306 14 C -0.433448 15 H 0.223880 16 H 0.218442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 4 C -0.017638 6 C 0.008779 9 C 0.008750 12 C -0.017626 14 C 0.008873 APT charges: 1 1 C 0.084110 2 H -0.009651 3 H 0.018173 4 C -0.212529 5 H 0.027444 6 C 0.084173 7 H -0.009785 8 H 0.018115 9 C 0.084214 10 H -0.009721 11 H 0.017968 12 C -0.212629 13 H 0.027446 14 C 0.084287 15 H -0.009704 16 H 0.018090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092631 4 C -0.185085 6 C 0.092502 9 C 0.092461 12 C -0.185183 14 C 0.092674 Electronic spatial extent (au): = 569.8150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6423 ZZ= -36.8786 XY= 0.0170 XZ= -2.0289 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3233 ZZ= 2.0871 XY= 0.0170 XZ= -2.0289 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0080 YYY= 0.0059 ZZZ= -0.0005 XYY= 0.0000 XXY= 0.0047 XXZ= 0.0086 XZZ= 0.0049 YZZ= -0.0027 YYZ= 0.0068 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5377 YYYY= -308.2257 ZZZZ= -86.4867 XXXY= 0.1145 XXXZ= -13.2495 YYYX= 0.0412 YYYZ= 0.0099 ZZZX= -2.6589 ZZZY= 0.0007 XXYY= -111.4679 XXZZ= -73.4526 YYZZ= -68.8286 XXYZ= 0.0063 YYXZ= -4.0349 ZZXY= 0.0017 N-N= 2.317725830588D+02 E-N=-1.001886246629D+03 KE= 2.312272892297D+02 Exact polarizability: 64.168 0.015 70.926 -5.818 0.008 49.751 Approx polarizability: 63.887 0.015 69.175 -7.410 0.011 45.868 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 --- -818.1353 -7.1035 -3.5629 0.0008 0.0009 0.0010 Low frequencies --- 3.0356 209.4797 396.3024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0586096 2.5568243 0.4527595 Diagonal vibrational hyperpolarizability: -0.0466479 -0.0744188 0.0070856 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 -- -818.1353 209.4796 396.3024 Red. masses -- 9.8785 2.2186 6.7655 Frc consts -- 3.8958 0.0574 0.6260 IR Inten -- 5.8963 1.5728 0.0001 Raman Activ -- 0.0002 0.0000 16.8216 Depolar (P) -- 0.2809 0.2795 0.3857 Depolar (U) -- 0.4385 0.4369 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.15 -0.01 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.15 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.25 0.00 -0.03 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.3286 421.9922 497.0189 Red. masses -- 4.3763 1.9981 1.8037 Frc consts -- 0.4534 0.2096 0.2625 IR Inten -- 0.0000 6.3538 0.0000 Raman Activ -- 17.1952 0.0001 3.8741 Depolar (P) -- 0.7500 0.2808 0.5416 Depolar (U) -- 0.8571 0.4385 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.03 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.03 -0.28 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1980 575.0197 876.3010 Red. masses -- 1.5772 2.6385 1.6012 Frc consts -- 0.2593 0.5140 0.7245 IR Inten -- 1.2917 0.0000 170.6026 Raman Activ -- 0.0000 36.2685 0.0938 Depolar (P) -- 0.6383 0.7496 0.7226 Depolar (U) -- 0.7792 0.8569 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.16 -0.04 -0.04 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.39 -0.03 0.13 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.16 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.37 0.00 0.19 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.04 -0.04 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.39 0.03 0.13 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 0.00 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.13 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.33 0.03 0.10 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.28 0.00 0.16 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 0.00 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.13 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.33 -0.03 0.10 10 11 12 A A A Frequencies -- 876.7505 905.3933 909.7802 Red. masses -- 1.3931 1.1818 1.1449 Frc consts -- 0.6309 0.5708 0.5583 IR Inten -- 1.6581 30.2103 0.0003 Raman Activ -- 9.6605 0.0002 0.7412 Depolar (P) -- 0.7219 0.6860 0.7500 Depolar (U) -- 0.8385 0.8137 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.12 0.05 0.03 -0.18 0.03 -0.05 0.29 0.19 0.07 3 1 -0.27 -0.02 -0.15 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 4 6 0.09 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.38 0.00 -0.14 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.12 -0.05 0.03 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 -0.27 0.02 -0.15 0.42 0.02 0.17 0.20 -0.11 0.25 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.15 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.34 -0.02 0.17 0.42 0.02 0.17 -0.21 0.11 -0.26 12 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.44 0.00 0.18 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 16 1 0.34 0.01 0.17 -0.42 0.02 -0.17 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.2848 1087.0484 1097.1109 Red. masses -- 1.2974 1.9482 1.2737 Frc consts -- 0.7942 1.3564 0.9033 IR Inten -- 3.4605 0.0009 38.2608 Raman Activ -- 0.0000 36.6048 0.0010 Depolar (P) -- 0.3152 0.1282 0.1295 Depolar (U) -- 0.4793 0.2272 0.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.23 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 11 1 0.01 -0.15 0.22 0.14 -0.22 0.28 0.12 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 16 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.21 16 17 18 A A A Frequencies -- 1107.5773 1135.2882 1137.5762 Red. masses -- 1.0523 1.7019 1.0264 Frc consts -- 0.7605 1.2924 0.7826 IR Inten -- 0.0004 4.3156 2.7877 Raman Activ -- 3.5644 0.0001 0.0002 Depolar (P) -- 0.7499 0.7496 0.6684 Depolar (U) -- 0.8571 0.8569 0.8013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 0.23 -0.25 0.02 -0.05 0.03 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.01 -0.06 0.01 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.02 -0.01 0.01 7 1 -0.23 -0.25 -0.02 -0.03 -0.01 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.13 0.06 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.02 -0.01 0.01 10 1 0.23 0.25 0.02 -0.03 -0.01 -0.04 0.36 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.01 -0.06 0.01 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 -0.23 0.25 -0.02 -0.05 0.03 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9915 1222.0702 1247.5283 Red. masses -- 1.2570 1.1710 1.2330 Frc consts -- 1.0051 1.0304 1.1306 IR Inten -- 0.0001 0.0001 0.0002 Raman Activ -- 21.0082 12.6840 7.6976 Depolar (P) -- 0.6662 0.0869 0.7499 Depolar (U) -- 0.7997 0.1600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.16 -0.01 0.01 0.44 0.03 0.12 -0.33 0.05 -0.05 3 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.07 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.34 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.35 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.06 0.01 -0.02 15 1 -0.16 0.01 -0.01 -0.44 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1267.3155 1367.7958 1391.5479 Red. masses -- 1.3421 1.4595 1.8709 Frc consts -- 1.2700 1.6088 2.1346 IR Inten -- 6.2334 2.9385 0.0001 Raman Activ -- 0.0001 0.0002 23.8988 Depolar (P) -- 0.6057 0.5350 0.2113 Depolar (U) -- 0.7544 0.6971 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8542 1414.4450 1575.1765 Red. masses -- 1.3659 1.9611 1.4003 Frc consts -- 1.6041 2.3117 2.0470 IR Inten -- 0.0002 1.1706 4.8997 Raman Activ -- 26.0905 0.0038 0.0003 Depolar (P) -- 0.7500 0.7204 0.6918 Depolar (U) -- 0.8571 0.8375 0.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.61 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 10 1 0.08 0.20 -0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 11 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.8789 1677.5494 1679.3043 Red. masses -- 1.2440 1.4296 1.2245 Frc consts -- 1.8901 2.3703 2.0345 IR Inten -- 0.0001 0.2867 11.2758 Raman Activ -- 18.2627 0.0611 0.2836 Depolar (P) -- 0.7500 0.7476 0.7465 Depolar (U) -- 0.8571 0.8556 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.08 -0.03 -0.01 0.06 0.03 2 1 0.08 0.26 -0.02 0.12 0.39 -0.04 -0.07 -0.33 0.05 3 1 -0.07 0.19 0.29 0.00 0.10 0.34 0.08 -0.16 -0.33 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.03 0.01 -0.02 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 -0.02 -0.03 6 6 0.00 0.00 0.02 0.01 -0.06 0.02 -0.01 -0.07 0.04 7 1 -0.08 0.26 0.01 -0.09 0.29 0.02 -0.09 0.39 0.05 8 1 0.07 0.19 -0.29 -0.02 0.06 -0.24 0.08 0.17 -0.38 9 6 0.00 0.00 -0.02 0.01 -0.07 0.02 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 -0.10 0.33 0.03 -0.07 0.31 0.04 11 1 -0.07 -0.19 0.29 -0.01 0.08 -0.28 0.06 0.14 -0.30 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.01 -0.02 13 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 -0.02 -0.03 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.04 0.03 15 1 -0.08 -0.26 0.02 0.11 0.35 -0.03 -0.05 -0.25 0.04 16 1 0.07 -0.19 -0.29 0.01 0.09 0.30 0.06 -0.12 -0.25 31 32 33 A A A Frequencies -- 1680.5774 1731.8146 3299.1463 Red. masses -- 1.2189 2.5161 1.0603 Frc consts -- 2.0283 4.4461 6.7998 IR Inten -- 0.1852 0.0001 17.6375 Raman Activ -- 18.4175 3.2983 3.5317 Depolar (P) -- 0.7470 0.7500 0.7326 Depolar (U) -- 0.8552 0.8571 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.02 0.00 2 1 0.06 0.26 -0.04 -0.04 -0.32 0.06 0.02 -0.01 -0.14 3 1 -0.05 0.13 0.27 0.03 -0.02 -0.22 -0.07 -0.21 0.11 4 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 5 1 -0.02 0.01 0.03 0.00 0.34 0.00 0.10 0.00 -0.24 6 6 0.01 0.05 -0.03 0.02 0.12 -0.03 0.01 -0.04 0.01 7 1 0.07 -0.29 -0.04 0.04 -0.32 -0.06 0.06 0.01 -0.34 8 1 -0.05 -0.13 0.30 -0.03 -0.02 0.22 -0.13 0.40 0.21 9 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.00 10 1 -0.08 0.35 0.05 -0.04 0.32 0.06 0.03 0.01 -0.18 11 1 0.07 0.17 -0.35 0.03 0.02 -0.22 -0.08 0.24 0.12 12 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 13 1 0.02 0.01 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 14 6 -0.01 0.07 0.04 0.02 -0.12 -0.03 0.01 0.04 0.01 15 1 -0.09 -0.38 0.05 0.04 0.32 -0.06 0.06 -0.01 -0.33 16 1 0.06 -0.17 -0.38 -0.03 0.02 0.22 -0.13 -0.39 0.20 34 35 36 A A A Frequencies -- 3299.7790 3304.0080 3306.1997 Red. masses -- 1.0590 1.0635 1.0573 Frc consts -- 6.7941 6.8401 6.8091 IR Inten -- 1.3679 0.4263 41.6779 Raman Activ -- 46.3455 145.8896 1.2753 Depolar (P) -- 0.7277 0.2745 0.4994 Depolar (U) -- 0.8424 0.4307 0.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.01 0.03 0.02 2 1 0.06 -0.01 -0.33 -0.04 0.01 0.22 0.06 -0.02 -0.37 3 1 -0.12 -0.35 0.19 0.10 0.29 -0.15 -0.13 -0.37 0.19 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 5 1 0.02 0.00 -0.05 -0.15 0.00 0.37 0.03 0.00 -0.07 6 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.04 -0.01 0.25 -0.05 -0.01 0.25 -0.05 -0.01 0.32 8 1 0.08 -0.23 -0.12 0.11 -0.31 -0.16 0.10 -0.28 -0.15 9 6 0.01 -0.04 0.02 0.00 -0.02 0.00 0.00 0.03 -0.01 10 1 0.07 0.02 -0.41 0.03 0.01 -0.16 -0.05 -0.01 0.32 11 1 -0.15 0.43 0.23 -0.08 0.23 0.12 0.11 -0.30 -0.16 12 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.04 0.00 -0.09 0.14 0.00 -0.35 -0.01 0.00 0.02 14 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 0.03 0.01 15 1 -0.04 0.01 0.24 0.05 -0.01 -0.27 0.05 -0.01 -0.31 16 1 0.07 0.22 -0.11 -0.12 -0.33 0.17 -0.10 -0.28 0.15 37 38 39 A A A Frequencies -- 3316.8851 3319.5254 3372.6646 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0499 7.0338 7.4700 IR Inten -- 26.5981 0.1331 6.2013 Raman Activ -- 1.1927 320.2269 1.0770 Depolar (P) -- 0.1739 0.1394 0.6271 Depolar (U) -- 0.2963 0.2448 0.7708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.02 -0.03 2 1 0.03 -0.01 -0.21 0.05 -0.02 -0.28 -0.05 0.02 0.30 3 1 -0.03 -0.08 0.04 -0.05 -0.15 0.08 -0.08 -0.23 0.11 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.22 0.00 0.54 -0.22 0.00 0.55 0.01 0.00 -0.02 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.03 0.01 -0.19 0.04 0.02 -0.27 0.06 0.03 -0.37 8 1 -0.02 0.06 0.03 -0.04 0.12 0.06 0.10 -0.31 -0.15 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.23 -0.04 -0.01 0.25 0.06 0.03 -0.38 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.15 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.24 0.00 0.61 0.19 0.00 -0.48 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.05 15 1 0.04 -0.01 -0.23 -0.04 0.01 0.25 -0.06 0.03 0.39 16 1 -0.03 -0.09 0.04 0.04 0.11 -0.06 -0.11 -0.31 0.15 40 41 42 A A A Frequencies -- 3377.9091 3379.1724 3383.4273 Red. masses -- 1.1142 1.1138 1.1122 Frc consts -- 7.4906 7.4937 7.5016 IR Inten -- 0.0123 1.3396 41.8455 Raman Activ -- 113.9771 99.2856 2.9261 Depolar (P) -- 0.6718 0.7100 0.7145 Depolar (U) -- 0.8037 0.8304 0.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 -0.03 0.05 0.02 0.03 -0.05 2 1 0.01 -0.01 -0.06 0.07 -0.03 -0.47 -0.07 0.04 0.47 3 1 0.02 0.07 -0.03 0.12 0.36 -0.17 -0.12 -0.35 0.17 4 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 5 1 0.05 0.00 -0.13 0.02 0.00 -0.06 -0.07 0.00 0.17 6 6 -0.02 0.03 0.06 0.01 -0.01 -0.02 0.01 -0.02 -0.04 7 1 0.08 0.04 -0.49 -0.03 -0.01 0.19 -0.05 -0.03 0.32 8 1 0.13 -0.39 -0.19 -0.04 0.13 0.06 -0.08 0.24 0.12 9 6 0.02 -0.03 -0.06 0.00 0.00 0.00 0.01 -0.02 -0.04 10 1 -0.08 -0.04 0.51 0.00 0.00 -0.01 -0.05 -0.03 0.34 11 1 -0.13 0.40 0.19 0.00 0.01 0.01 -0.08 0.25 0.12 12 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 -0.05 0.00 0.13 -0.05 0.00 0.12 -0.06 0.00 0.14 14 6 0.00 0.01 -0.01 0.02 0.03 -0.06 0.01 0.02 -0.03 15 1 -0.01 0.01 0.06 -0.08 0.04 0.53 -0.05 0.02 0.30 16 1 -0.02 -0.07 0.03 -0.14 -0.41 0.20 -0.07 -0.22 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12192 447.28014 730.06975 X 0.99990 0.00099 -0.01385 Y -0.00099 1.00000 0.00001 Z 0.01385 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19365 0.11864 Rotational constants (GHZ): 4.59079 4.03492 2.47201 1 imaginary frequencies ignored. Zero-point vibrational energy 400725.2 (Joules/Mol) 95.77561 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.39 570.19 603.32 607.15 715.10 (Kelvin) 759.96 827.32 1260.80 1261.45 1302.66 1308.97 1466.52 1564.02 1578.50 1593.55 1633.42 1636.72 1676.16 1758.28 1794.91 1823.38 1967.95 2002.12 2031.34 2035.07 2266.32 2310.50 2413.62 2416.14 2417.97 2491.69 4746.73 4747.64 4753.72 4756.88 4772.25 4776.05 4852.51 4860.05 4861.87 4867.99 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157987 Thermal correction to Enthalpy= 0.158931 Thermal correction to Gibbs Free Energy= 0.124123 Sum of electronic and zero-point Energies= -231.466694 Sum of electronic and thermal Energies= -231.461335 Sum of electronic and thermal Enthalpies= -231.460391 Sum of electronic and thermal Free Energies= -231.495199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.361 14.884 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 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 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.808393D-57 -57.092377 -131.460057 Total V=0 0.129286D+14 13.111552 30.190463 Vib (Bot) 0.215647D-69 -69.666257 -160.412484 Vib (Bot) 1 0.948339D+00 -0.023037 -0.053044 Vib (Bot) 2 0.450962D+00 -0.345860 -0.796372 Vib (Bot) 3 0.418954D+00 -0.377834 -0.869994 Vib (Bot) 4 0.415462D+00 -0.381469 -0.878364 Vib (Bot) 5 0.331552D+00 -0.479449 -1.103971 Vib (Bot) 6 0.303290D+00 -0.518142 -1.193065 Vib (Bot) 7 0.266324D+00 -0.574590 -1.323042 Vib (V=0) 0.344883D+01 0.537672 1.238036 Vib (V=0) 1 0.157208D+01 0.196473 0.452397 Vib (V=0) 2 0.117333D+01 0.069418 0.159842 Vib (V=0) 3 0.115232D+01 0.061573 0.141778 Vib (V=0) 4 0.115008D+01 0.060729 0.139835 Vib (V=0) 5 0.109994D+01 0.041369 0.095255 Vib (V=0) 6 0.108479D+01 0.035348 0.081391 Vib (V=0) 7 0.106651D+01 0.027963 0.064387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128257D+06 5.108082 11.761794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258226 0.000091186 -0.000133782 2 1 0.000158130 -0.000114722 0.000171005 3 1 0.000023517 -0.000037822 0.000075613 4 6 0.000023561 0.000026500 -0.000074848 5 1 -0.000011953 -0.000004517 -0.000013130 6 6 0.000043669 0.000006697 0.000135897 7 1 -0.000015943 0.000049913 -0.000009086 8 1 0.000001671 -0.000006315 -0.000014641 9 6 0.000059320 -0.000024994 -0.000042880 10 1 -0.000038501 -0.000012173 -0.000001761 11 1 -0.000004070 0.000024307 -0.000011150 12 6 -0.000005432 0.000004683 -0.000015183 13 1 0.000000533 -0.000001027 -0.000015335 14 6 0.000025975 -0.000000633 -0.000060680 15 1 -0.000004260 -0.000007815 -0.000004381 16 1 0.000002011 0.000006732 0.000014341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258226 RMS 0.000066502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160304 RMS 0.000055403 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 --- -0.22683 0.01006 0.01693 0.01889 0.02273 Eigenvalues --- 0.02624 0.03506 0.03765 0.04744 0.04764 Eigenvalues --- 0.05740 0.06827 0.09534 0.10031 0.11202 Eigenvalues --- 0.12280 0.13499 0.14228 0.14508 0.15155 Eigenvalues --- 0.15867 0.16740 0.18174 0.22430 0.24203 Eigenvalues --- 0.33969 0.38122 0.38914 0.39124 0.39285 Eigenvalues --- 0.39462 0.39641 0.39715 0.39833 0.40454 Eigenvalues --- 0.42090 0.44998 0.51355 0.54997 0.85342 Eigenvalues --- 1.24439 1.75448 Eigenvectors required to have negative eigenvalues: D4 A4 R7 R14 D3 1 -0.27318 0.26301 0.26091 0.25558 -0.23523 A5 D20 R12 R3 D11 1 0.23028 -0.22630 -0.22559 -0.22257 0.20467 Angle between quadratic step and forces= 63.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079524 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 0.00012 0.00000 0.00051 0.00051 2.03002 R2 2.03327 0.00000 0.00000 0.00006 0.00006 2.03333 R3 2.62561 0.00000 0.00000 -0.00027 -0.00027 2.62534 R4 4.51780 0.00016 0.00000 0.00289 0.00289 4.52069 R5 4.80764 -0.00001 0.00000 0.00296 0.00296 4.81060 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.62542 -0.00004 0.00000 -0.00008 -0.00008 2.62534 R8 2.03013 -0.00004 0.00000 -0.00011 -0.00011 2.03002 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R11 2.03341 -0.00004 0.00000 -0.00008 -0.00008 2.03333 R12 2.62546 -0.00002 0.00000 -0.00012 -0.00012 2.62534 R13 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R14 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.98775 -0.00009 0.00000 -0.00123 -0.00123 1.98651 A2 2.07367 0.00014 0.00000 0.00107 0.00107 2.07474 A3 2.07704 -0.00005 0.00000 0.00004 0.00004 2.07708 A4 0.99644 0.00001 0.00000 -0.00054 -0.00054 0.99590 A5 1.27520 0.00000 0.00000 -0.00069 -0.00069 1.27451 A6 2.06284 -0.00003 0.00000 -0.00001 -0.00001 2.06283 A7 2.10307 0.00006 0.00000 0.00007 0.00007 2.10314 A8 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A9 2.07453 0.00002 0.00000 0.00022 0.00022 2.07474 A10 2.07709 -0.00001 0.00000 -0.00001 -0.00001 2.07707 A11 1.98650 -0.00001 0.00000 0.00001 0.00001 1.98651 A12 2.14142 -0.00003 0.00000 -0.00050 -0.00050 2.14092 A13 1.57965 0.00016 0.00000 -0.00012 -0.00012 1.57953 A14 1.98633 0.00003 0.00000 0.00018 0.00018 1.98651 A15 2.07504 -0.00007 0.00000 -0.00029 -0.00029 2.07474 A16 2.07662 0.00001 0.00000 0.00045 0.00045 2.07707 A17 2.06270 0.00001 0.00000 0.00012 0.00012 2.06283 A18 2.10321 -0.00003 0.00000 -0.00007 -0.00007 2.10314 A19 2.06274 0.00002 0.00000 0.00009 0.00009 2.06283 A20 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A21 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A22 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -1.82515 0.00008 0.00000 0.00002 0.00002 -1.82514 D2 -1.45413 0.00007 0.00000 -0.00017 -0.00017 -1.45430 D3 1.87336 0.00011 0.00000 0.00026 0.00026 1.87362 D4 2.24438 0.00010 0.00000 0.00008 0.00008 2.24446 D5 2.87096 0.00004 0.00000 0.00008 0.00008 2.87104 D6 -0.62511 0.00009 0.00000 0.00008 0.00008 -0.62503 D7 0.31485 0.00007 0.00000 0.00071 0.00071 0.31557 D8 3.10197 0.00013 0.00000 0.00071 0.00071 3.10268 D9 0.15936 0.00001 0.00000 -0.00018 -0.00018 0.15918 D10 -2.02993 -0.00001 0.00000 0.00052 0.00052 -2.02941 D11 0.62514 0.00000 0.00000 -0.00011 -0.00011 0.62503 D12 -3.10298 -0.00001 0.00000 0.00029 0.00029 -3.10268 D13 -2.87093 0.00005 0.00000 -0.00010 -0.00010 -2.87103 D14 -0.31587 0.00004 0.00000 0.00031 0.00031 -0.31556 D15 -1.17074 0.00002 0.00000 -0.00034 -0.00034 -1.17108 D16 1.61590 0.00004 0.00000 0.00014 0.00014 1.61604 D17 2.87054 -0.00003 0.00000 0.00049 0.00049 2.87103 D18 -0.62599 0.00000 0.00000 0.00096 0.00096 -0.62503 D19 0.31576 0.00002 0.00000 -0.00020 -0.00020 0.31556 D20 3.10241 0.00004 0.00000 0.00027 0.00027 3.10268 D21 0.62493 0.00000 0.00000 0.00010 0.00010 0.62503 D22 -3.10279 0.00000 0.00000 0.00010 0.00010 -3.10268 D23 -2.87162 0.00002 0.00000 0.00058 0.00058 -2.87103 D24 -0.31615 0.00002 0.00000 0.00058 0.00058 -0.31556 Item Value Threshold Converged? 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 24 11:30:40 2015.