Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. 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 29-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.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 -0.08041 0.38005 1.47184 H 0.09398 0.31294 2.53114 C 0.99119 0.14134 0.62169 H 1.96338 -0.10241 1.00261 H 0.87615 0.19428 -0.4448 C -1.36231 0.69968 1.04449 H -2.15683 0.87506 1.74281 H -1.59492 0.78052 -0.00087 C -0.30115 -0.45964 -1.79757 H -0.38433 -0.16563 -2.82891 C -1.42229 -0.31891 -0.99054 H -2.34394 0.0696 -1.37694 H -1.39789 -0.59611 0.04676 C 0.92031 -0.95496 -1.36082 H 1.75721 -1.04392 -2.02517 H 1.06175 -1.26393 -0.34201 Add virtual bond connecting atoms C11 and H8 Dist= 2.81D+00. Add virtual bond connecting atoms H13 and H8 Dist= 2.63D+00. Add virtual bond connecting atoms C14 and H5 Dist= 2.78D+00. Add virtual bond connecting atoms H16 and H5 Dist= 2.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.4703 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4736 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.4893 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.3915 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(3,5,14) 125.2338 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 82.441 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A12 A(6,8,11) 124.482 calculate D2E/DX2 analytically ! ! A13 A(6,8,13) 82.0413 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A17 A(8,11,9) 123.6857 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 82.6663 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(5,14,9) 83.7261 calculate D2E/DX2 analytically ! ! A23 A(5,14,15) 118.3146 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,14) -110.1453 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) -110.169 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,14) 69.8547 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) 69.831 calculate D2E/DX2 analytically ! ! D13 D(3,5,14,9) 126.8751 calculate D2E/DX2 analytically ! ! D14 D(3,5,14,15) -110.6802 calculate D2E/DX2 analytically ! ! D15 D(1,6,8,11) 58.8488 calculate D2E/DX2 analytically ! ! D16 D(1,6,8,13) 69.4623 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -121.1512 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -110.5377 calculate D2E/DX2 analytically ! ! D19 D(6,8,11,9) -95.7908 calculate D2E/DX2 analytically ! ! D20 D(6,8,11,12) 141.1246 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,8) -103.1451 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) -180.0 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,8) 76.8549 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,5) 119.472 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,5) -60.528 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,16) 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= 86 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080406 0.380046 1.471845 2 1 0 0.093977 0.312943 2.531136 3 6 0 0.991190 0.141339 0.621688 4 1 0 1.963379 -0.102412 1.002610 5 1 0 0.876148 0.194283 -0.444803 6 6 0 -1.362308 0.699681 1.044495 7 1 0 -2.156831 0.875065 1.742808 8 1 0 -1.594924 0.780518 -0.000874 9 6 0 -0.301151 -0.459643 -1.797575 10 1 0 -0.384335 -0.165627 -2.828906 11 6 0 -1.422294 -0.318910 -0.990543 12 1 0 -2.343937 0.069599 -1.376940 13 1 0 -1.397889 -0.596106 0.046765 14 6 0 0.920312 -0.954960 -1.360818 15 1 0 1.757205 -1.043917 -2.025171 16 1 0 1.061747 -1.263930 -0.342008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 3.382737 4.414833 2.807874 3.618943 1.908833 10 H 4.345871 5.402579 3.727318 4.494027 2.720717 11 C 2.890079 3.885941 2.938711 3.934758 2.417444 12 H 3.651784 4.612559 3.888796 4.923903 3.354605 13 H 2.172438 3.037126 2.565553 3.529235 2.457152 14 C 3.287500 4.175849 2.266544 2.720408 1.470303 15 H 4.199239 5.036599 2.999578 3.177483 2.192479 16 H 2.701340 3.417319 1.705423 1.992502 1.473567 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.247683 4.214179 2.537712 0.000000 10 H 4.087594 5.012520 3.218460 1.075644 0.000000 11 C 2.276512 3.071861 1.489292 1.388549 2.116704 12 H 2.687740 3.227477 1.720461 2.151745 2.450220 13 H 1.635786 2.370000 1.391469 2.150126 3.079300 14 C 3.705904 4.738174 3.344809 1.388549 2.116704 15 H 4.711087 5.761930 4.320082 2.151745 2.450220 16 H 3.413825 4.391014 3.369576 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 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 1.618098 -0.552961 0.050645 2 1 0 2.510110 -1.036952 0.407124 3 6 0 0.509698 -1.347238 -0.211347 4 1 0 0.535829 -2.409116 -0.065061 5 1 0 -0.407985 -0.919042 -0.569045 6 6 0 1.650730 0.825011 -0.117276 7 1 0 2.533406 1.393785 0.099628 8 1 0 0.790050 1.361725 -0.470274 9 6 0 -1.582851 0.523781 -0.142905 10 1 0 -2.390618 0.938028 -0.719899 11 6 0 -0.536471 1.366945 0.206708 12 1 0 -0.528109 2.398422 -0.085955 13 1 0 0.296674 1.008613 0.781955 14 6 0 -1.655063 -0.818966 0.203336 15 1 0 -2.486401 -1.428397 -0.091858 16 1 0 -0.877800 -1.286500 0.778415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3327138 3.0587334 2.0122542 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 226.9710814328 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724133. 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) = -231.324130038 A.U. after 18 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.9984 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=4700328. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-02 1.18D-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= 4.15D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-05 2.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-07 1.33D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-09 7.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-11 5.87D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-14 3.42D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 304 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 -- -11.18765 -11.17856 -11.17785 -11.17593 -11.17074 Alpha occ. eigenvalues -- -11.16181 -1.12945 -1.05550 -1.00222 -0.88430 Alpha occ. eigenvalues -- -0.83847 -0.71934 -0.68679 -0.67249 -0.63362 Alpha occ. eigenvalues -- -0.57509 -0.56212 -0.54546 -0.52795 -0.52190 Alpha occ. eigenvalues -- -0.41299 -0.33243 -0.21381 Alpha virt. eigenvalues -- 0.02487 0.19767 0.23943 0.27171 0.28767 Alpha virt. eigenvalues -- 0.33969 0.34838 0.35789 0.37049 0.38727 Alpha virt. eigenvalues -- 0.38969 0.42974 0.44473 0.50796 0.56840 Alpha virt. eigenvalues -- 0.57874 0.63222 0.83948 0.88429 0.90904 Alpha virt. eigenvalues -- 0.95275 1.01018 1.02279 1.04054 1.05422 Alpha virt. eigenvalues -- 1.06179 1.07114 1.12261 1.13451 1.20056 Alpha virt. eigenvalues -- 1.20733 1.24266 1.28377 1.30082 1.32691 Alpha virt. eigenvalues -- 1.34359 1.36528 1.36853 1.41755 1.44056 Alpha virt. eigenvalues -- 1.45428 1.62014 1.64243 1.68479 1.72006 Alpha virt. eigenvalues -- 1.79142 1.90334 1.99399 2.05530 2.21058 Alpha virt. eigenvalues -- 2.25824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247459 0.404735 0.409240 -0.041888 -0.051508 0.423314 2 H 0.404735 0.436484 -0.037410 -0.001769 0.001835 -0.036320 3 C 0.409240 -0.037410 5.637460 0.388492 0.408286 -0.095481 4 H -0.041888 -0.001769 0.388492 0.447649 -0.018824 0.002234 5 H -0.051508 0.001835 0.408286 -0.018824 0.486976 0.001867 6 C 0.423314 -0.036320 -0.095481 0.002234 0.001867 5.598108 7 H -0.043916 -0.001880 0.002363 -0.000022 0.000010 0.384632 8 H -0.052974 0.001764 0.005185 -0.000041 0.001183 0.420047 9 C 0.006693 -0.000069 -0.052000 0.001589 -0.045889 -0.005042 10 H -0.000024 0.000000 0.000039 -0.000007 -0.000544 -0.000162 11 C -0.026983 -0.000168 -0.017270 0.000303 -0.002302 -0.073133 12 H 0.001435 -0.000007 0.000089 -0.000003 0.000021 -0.009607 13 H -0.011394 -0.000408 -0.001062 -0.000010 -0.000871 -0.062356 14 C -0.003172 -0.000155 -0.049918 -0.005211 -0.080538 -0.000953 15 H 0.000081 0.000001 0.002809 -0.000208 0.002872 0.000010 16 H 0.000099 -0.000334 -0.060362 0.001281 -0.066121 -0.000509 7 8 9 10 11 12 1 C -0.043916 -0.052974 0.006693 -0.000024 -0.026983 0.001435 2 H -0.001880 0.001764 -0.000069 0.000000 -0.000168 -0.000007 3 C 0.002363 0.005185 -0.052000 0.000039 -0.017270 0.000089 4 H -0.000022 -0.000041 0.001589 -0.000007 0.000303 -0.000003 5 H 0.000010 0.001183 -0.045889 -0.000544 -0.002302 0.000021 6 C 0.384632 0.420047 -0.005042 -0.000162 -0.073133 -0.009607 7 H 0.438764 -0.020673 0.000132 0.000001 0.003520 -0.000119 8 H -0.020673 0.500326 -0.004604 -0.000398 -0.108548 -0.001951 9 C 0.000132 -0.004604 5.310751 0.407202 0.438293 -0.040130 10 H 0.000001 -0.000398 0.407202 0.427671 -0.034736 -0.001270 11 C 0.003520 -0.108548 0.438293 -0.034736 5.679051 0.387155 12 H -0.000119 -0.001951 -0.040130 -0.001270 0.387155 0.433631 13 H 0.003812 -0.082580 -0.048577 0.001648 0.419908 -0.015388 14 C 0.000002 -0.000088 0.405725 -0.035058 -0.103077 0.002145 15 H 0.000000 -0.000001 -0.045037 -0.001727 0.002228 -0.000025 16 H 0.000003 -0.000301 -0.046603 0.001542 0.005156 -0.000010 13 14 15 16 1 C -0.011394 -0.003172 0.000081 0.000099 2 H -0.000408 -0.000155 0.000001 -0.000334 3 C -0.001062 -0.049918 0.002809 -0.060362 4 H -0.000010 -0.005211 -0.000208 0.001281 5 H -0.000871 -0.080538 0.002872 -0.066121 6 C -0.062356 -0.000953 0.000010 -0.000509 7 H 0.003812 0.000002 0.000000 0.000003 8 H -0.082580 -0.000088 -0.000001 -0.000301 9 C -0.048577 0.405725 -0.045037 -0.046603 10 H 0.001648 -0.035058 -0.001727 0.001542 11 C 0.419908 -0.103077 0.002228 0.005156 12 H -0.015388 0.002145 -0.000025 -0.000010 13 H 0.462647 0.002289 0.000008 0.001421 14 C 0.002289 5.649741 0.386864 0.408417 15 H 0.000008 0.386864 0.420426 -0.017454 16 H 0.001421 0.408417 -0.017454 0.457266 Mulliken charges: 1 1 C -0.261195 2 H 0.233703 3 C -0.540459 4 H 0.226436 5 H 0.363547 6 C -0.546648 7 H 0.233374 8 H 0.343655 9 C -0.282434 10 H 0.235825 11 C -0.569395 12 H 0.244034 13 H 0.330912 14 C -0.577012 15 H 0.249151 16 H 0.316508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027493 3 C 0.049524 6 C 0.030381 9 C -0.046610 11 C 0.005551 14 C -0.011353 APT charges: 1 1 C -0.641286 2 H 0.630335 3 C -0.832162 4 H 0.566663 5 H 0.380173 6 C -0.967163 7 H 0.666064 8 H 0.269271 9 C -0.669204 10 H 0.618544 11 C -0.844246 12 H 0.566108 13 H 0.332596 14 C -1.013329 15 H 0.677498 16 H 0.260137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010951 3 C 0.114674 6 C -0.031828 9 C -0.050660 11 C 0.054459 14 C -0.075694 Electronic spatial extent (au): = 636.6226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1577 Y= -0.0414 Z= 0.1471 Tot= 0.2196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8263 YY= -35.3613 ZZ= -44.9887 XY= 1.9293 XZ= 4.7811 YZ= -2.0217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5658 YY= 4.0308 ZZ= -5.5966 XY= 1.9293 XZ= 4.7811 YZ= -2.0217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2626 YYY= 0.3962 ZZZ= 0.3595 XYY= 0.0700 XXY= -2.2432 XXZ= -1.8832 XZZ= -1.0067 YZZ= 0.2799 YYZ= -0.4506 XYZ= 1.0476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.4357 YYYY= -286.6344 ZZZZ= -65.3008 XXXY= 9.8438 XXXZ= 25.6834 YYYX= 3.5849 YYYZ= -8.6951 ZZZX= 6.8497 ZZZY= -3.2098 XXYY= -125.9446 XXZZ= -106.0443 YYZZ= -70.0069 XXYZ= -2.6910 YYXZ= 7.4645 ZZXY= 0.0069 N-N= 2.269710814328D+02 E-N=-9.915540598117D+02 KE= 2.316965874645D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.516 5.238 83.139 -2.033 -1.612 26.317 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 -0.007484241 -0.003412711 -0.008618768 2 1 -0.001904853 -0.006169197 -0.000332051 3 6 0.010351508 0.058989063 0.036426764 4 1 0.000791559 0.000761749 -0.000742845 5 1 0.024525450 0.083787393 0.041742167 6 6 0.025696765 0.056318353 0.040993154 7 1 -0.005492545 -0.014502498 -0.000076938 8 1 0.007371425 0.087350633 0.035955409 9 6 -0.024711752 -0.009399666 -0.004474533 10 1 0.002065163 0.005231347 0.002447266 11 6 0.009542802 -0.071056789 -0.052516022 12 1 -0.001959073 -0.004806798 -0.001934209 13 1 -0.014709315 -0.073070719 -0.040185343 14 6 -0.020571033 -0.056214236 -0.028056530 15 1 0.004772667 0.012409864 0.004456382 16 1 -0.008284525 -0.066215788 -0.025083902 ------------------------------------------------------------------- Cartesian Forces: Max 0.087350633 RMS 0.033757450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085287926 RMS 0.023011159 Search for a saddle point. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11956 -0.00832 0.00047 0.00550 0.01166 Eigenvalues --- 0.01445 0.01645 0.01906 0.02360 0.02558 Eigenvalues --- 0.02796 0.02959 0.03750 0.03987 0.05695 Eigenvalues --- 0.07242 0.08145 0.08993 0.09857 0.10375 Eigenvalues --- 0.11194 0.12248 0.13041 0.14935 0.15605 Eigenvalues --- 0.16290 0.17680 0.20536 0.30045 0.34001 Eigenvalues --- 0.34818 0.36392 0.38810 0.39079 0.39439 Eigenvalues --- 0.40194 0.40267 0.40395 0.40429 0.45056 Eigenvalues --- 0.46884 0.55556 Eigenvectors required to have negative eigenvalues: R6 R10 A8 R13 A23 1 -0.38340 0.29907 -0.25082 -0.21359 -0.21291 R14 A7 R2 D27 A13 1 0.20780 -0.20563 0.20119 -0.18781 0.17009 RFO step: Lambda0=3.056302990D-04 Lambda=-1.28808661D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.06210515 RMS(Int)= 0.00280868 Iteration 2 RMS(Cart)= 0.00310793 RMS(Int)= 0.00105639 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00105637 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00025 0.00000 0.00185 0.00185 2.03452 R2 2.62398 -0.00799 0.00000 -0.01982 -0.01977 2.60421 R3 2.62398 -0.00711 0.00000 -0.00046 -0.00010 2.62388 R4 2.02621 0.00028 0.00000 -0.00138 -0.00138 2.02483 R5 2.02953 0.02271 0.00000 -0.00106 -0.00144 2.02810 R6 2.77847 0.08086 0.00000 0.07486 0.07443 2.85290 R7 2.78464 0.05782 0.00000 0.11286 0.11406 2.89870 R8 2.02621 0.00165 0.00000 -0.00046 -0.00046 2.02576 R9 2.02953 0.04163 0.00000 0.00166 0.00203 2.03156 R10 2.81435 0.08529 0.00000 0.05794 0.05590 2.87026 R11 2.62950 0.07639 0.00000 0.17485 0.17684 2.80633 R12 2.03267 -0.00108 0.00000 -0.00184 -0.00184 2.03083 R13 2.62398 -0.02142 0.00000 -0.00575 -0.00568 2.61830 R14 2.62398 0.00790 0.00000 -0.00812 -0.00857 2.61540 R15 2.02621 0.00064 0.00000 0.00023 0.00023 2.02644 R16 2.02953 -0.02378 0.00000 -0.00526 -0.00573 2.02381 R17 2.02621 -0.00007 0.00000 0.00135 0.00135 2.02756 R18 2.02953 -0.00996 0.00000 -0.01282 -0.01338 2.01615 A1 2.05682 -0.00005 0.00000 -0.00613 -0.00593 2.05089 A2 2.05682 -0.00079 0.00000 -0.01357 -0.01331 2.04352 A3 2.16954 0.00083 0.00000 0.01970 0.01871 2.18824 A4 2.11917 0.00733 0.00000 0.02582 0.02655 2.14573 A5 2.11396 -0.01279 0.00000 -0.03573 -0.03720 2.07676 A6 2.05005 0.00546 0.00000 0.00991 0.01064 2.06069 A7 2.18574 0.02789 0.00000 0.01111 0.01120 2.19694 A8 1.43887 0.05124 0.00000 0.04255 0.04225 1.48111 A9 2.11917 -0.00417 0.00000 0.00717 0.00740 2.12657 A10 2.11396 0.01047 0.00000 0.02510 0.02464 2.13860 A11 2.05005 -0.00630 0.00000 -0.03226 -0.03204 2.01801 A12 2.17262 0.02509 0.00000 -0.01704 -0.01671 2.15592 A13 1.43189 0.06142 0.00000 0.01567 0.01525 1.44714 A14 2.05682 0.00242 0.00000 0.00358 0.00431 2.06113 A15 2.05682 0.00192 0.00000 0.00352 0.00424 2.06106 A16 2.16954 -0.00434 0.00000 -0.00710 -0.00855 2.16099 A17 2.15872 -0.03225 0.00000 -0.10758 -0.11009 2.04863 A18 1.44280 0.01588 0.00000 0.02211 0.02242 1.46522 A19 2.11917 0.00183 0.00000 -0.00987 -0.01118 2.10800 A20 2.11396 0.00529 0.00000 0.01125 0.01397 2.12793 A21 2.05005 -0.00713 0.00000 -0.00138 -0.00290 2.04715 A22 1.46130 0.02789 0.00000 0.06876 0.06803 1.52933 A23 2.06498 -0.02563 0.00000 -0.11076 -0.11041 1.95457 A24 2.11917 -0.00589 0.00000 -0.00831 -0.00663 2.11254 A25 2.11396 0.00473 0.00000 0.00967 0.00804 2.12200 A26 2.05005 0.00116 0.00000 -0.00137 -0.00141 2.04864 D1 0.00000 0.00660 0.00000 0.03469 0.03424 0.03424 D2 -3.14159 -0.00011 0.00000 0.03213 0.03100 -3.11060 D3 -3.14159 0.00883 0.00000 0.07028 0.07041 -3.07119 D4 0.00000 0.00212 0.00000 0.06772 0.06716 0.06716 D5 0.00000 0.00481 0.00000 0.03236 0.03159 0.03159 D6 -3.14159 0.01327 0.00000 0.03059 0.02978 -3.11181 D7 -3.14159 0.00258 0.00000 -0.00323 -0.00444 3.13715 D8 0.00000 0.01104 0.00000 -0.00499 -0.00625 -0.00625 D9 -1.92240 0.01120 0.00000 0.02898 0.03033 -1.89207 D10 -1.92281 0.01939 0.00000 0.00924 0.00879 -1.91402 D11 1.21919 0.00475 0.00000 0.02652 0.02724 1.24644 D12 1.21878 0.01294 0.00000 0.00677 0.00571 1.22449 D13 2.21439 0.00105 0.00000 -0.07100 -0.07052 2.14386 D14 -1.93173 0.00466 0.00000 -0.06502 -0.06658 -1.99832 D15 1.02711 0.00451 0.00000 0.05132 0.05138 1.07849 D16 1.21235 0.01455 0.00000 0.04684 0.04469 1.25704 D17 -2.11449 0.01265 0.00000 0.04963 0.04968 -2.06481 D18 -1.92925 0.02269 0.00000 0.04515 0.04299 -1.88626 D19 -1.67186 0.00532 0.00000 -0.07668 -0.07513 -1.74700 D20 2.46309 0.00081 0.00000 -0.05004 -0.04997 2.41312 D21 -1.80022 0.00210 0.00000 0.07437 0.07208 -1.72814 D22 0.00000 0.00114 0.00000 0.01369 0.01381 0.01381 D23 -3.14159 -0.00012 0.00000 0.02899 0.03034 -3.11126 D24 1.34137 -0.00136 0.00000 0.07312 0.07038 1.41176 D25 3.14159 -0.00232 0.00000 0.01243 0.01212 -3.12947 D26 0.00000 -0.00358 0.00000 0.02774 0.02864 0.02864 D27 2.08518 -0.01400 0.00000 -0.05693 -0.05655 2.02863 D28 0.00000 0.00000 0.00000 0.03296 0.03275 0.03275 D29 3.14159 0.00629 0.00000 0.03225 0.03126 -3.11033 D30 -1.05641 -0.01054 0.00000 -0.05568 -0.05486 -1.11127 D31 3.14159 0.00346 0.00000 0.03421 0.03444 -3.10715 D32 0.00000 0.00975 0.00000 0.03351 0.03296 0.03296 Item Value Threshold Converged? Maximum Force 0.085288 0.000450 NO RMS Force 0.023011 0.000300 NO Maximum Displacement 0.199953 0.001800 NO RMS Displacement 0.063340 0.001200 NO Predicted change in Energy=-4.543322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052924 0.411172 1.469053 2 1 0 0.081501 0.347815 2.535370 3 6 0 1.035898 0.130084 0.672447 4 1 0 1.984326 -0.173505 1.067944 5 1 0 0.936465 0.213945 -0.392864 6 6 0 -1.323714 0.730925 1.009947 7 1 0 -2.132970 0.936147 1.682358 8 1 0 -1.562196 0.791029 -0.036601 9 6 0 -0.330751 -0.453262 -1.796575 10 1 0 -0.414294 -0.109335 -2.811291 11 6 0 -1.455513 -0.386319 -0.990250 12 1 0 -2.384707 -0.013564 -1.374407 13 1 0 -1.434167 -0.686631 0.037514 14 6 0 0.894649 -0.935488 -1.370728 15 1 0 1.745587 -0.938106 -2.024256 16 1 0 1.032696 -1.316934 -0.383953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076623 0.000000 3 C 1.378088 2.104463 0.000000 4 H 2.157110 2.458833 1.071495 0.000000 5 H 2.117669 3.053431 1.073222 1.839046 0.000000 6 C 1.388498 2.109103 2.458187 3.429940 2.709900 7 H 2.155850 2.444922 3.422190 4.308244 3.774858 8 H 2.165453 3.084349 2.773029 3.837729 2.589065 9 C 3.389507 4.424638 2.881682 3.693686 2.005345 10 H 4.326992 5.389024 3.781112 4.561355 2.788880 11 C 2.941330 3.915529 3.039468 4.014219 2.537469 12 H 3.701740 4.636716 3.988833 5.007905 3.470645 13 H 2.272071 3.099454 2.677944 3.607102 2.572190 14 C 3.282643 4.191143 2.308670 2.777614 1.509690 15 H 4.154323 5.021251 2.986117 3.194262 2.154841 16 H 2.756547 3.492651 1.791606 2.078710 1.533927 6 7 8 9 10 6 C 0.000000 7 H 1.071983 0.000000 8 H 1.075058 1.817048 0.000000 9 C 3.203879 4.157094 2.482383 0.000000 10 H 4.016833 4.923390 3.134843 1.074669 0.000000 11 C 2.294863 3.057892 1.518874 1.385544 2.115903 12 H 2.713875 3.210785 1.764545 2.142498 2.440560 13 H 1.722583 2.413969 1.485046 2.153107 3.080438 14 C 3.655910 4.689438 3.285855 1.384013 2.114493 15 H 4.627381 5.682870 4.228724 2.144315 2.443639 16 H 3.418970 4.400848 3.361194 2.144858 3.073116 11 12 13 14 15 11 C 0.000000 12 H 1.072346 0.000000 13 H 1.070953 1.830319 0.000000 14 C 2.443279 3.406484 2.732848 0.000000 15 H 3.408911 4.282104 3.798021 1.072940 0.000000 16 H 2.724853 3.789251 2.580762 1.066903 1.828200 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 1.652427 -0.468763 0.039962 2 1 0 2.583975 -0.854165 0.417851 3 6 0 0.630194 -1.368538 -0.171153 4 1 0 0.717713 -2.412800 0.052362 5 1 0 -0.299227 -1.014617 -0.574542 6 6 0 1.568932 0.903295 -0.156029 7 1 0 2.401047 1.552911 0.030335 8 1 0 0.672606 1.384100 -0.504132 9 6 0 -1.603079 0.452596 -0.163856 10 1 0 -2.395740 0.811315 -0.794667 11 6 0 -0.642331 1.358527 0.255647 12 1 0 -0.698051 2.390076 -0.031975 13 1 0 0.188832 1.062133 0.862492 14 6 0 -1.600313 -0.887859 0.180620 15 1 0 -2.349857 -1.557236 -0.195306 16 1 0 -0.856277 -1.297269 0.826434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1795079 3.0642679 2.0011560 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 226.0159523568 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= 8.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 0.003899 0.001947 -0.029526 Ang= 3.42 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=4724101. 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) = -231.369438536 A.U. after 17 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.9989 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 -0.008324178 -0.006034825 -0.003625412 2 1 -0.001685166 -0.005053748 -0.000171754 3 6 0.007940269 0.048932629 0.024603394 4 1 0.000215079 -0.000284581 -0.000288541 5 1 0.026874981 0.069190797 0.035481214 6 6 0.019931966 0.047845122 0.026989412 7 1 -0.004618883 -0.013853551 0.001023818 8 1 0.012468304 0.076699965 0.026051841 9 6 -0.017436384 -0.010358006 -0.003701960 10 1 0.001762949 0.004787647 0.002175956 11 6 0.003126246 -0.056984230 -0.037462966 12 1 -0.002101015 -0.004491307 -0.001102591 13 1 -0.012767638 -0.061268208 -0.027924262 14 6 -0.020418487 -0.043748633 -0.025576470 15 1 0.003290947 0.009608321 0.004553754 16 1 -0.008258989 -0.054987393 -0.021025434 ------------------------------------------------------------------- Cartesian Forces: Max 0.076699965 RMS 0.027691158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068204174 RMS 0.018116464 Search for a saddle point. Step number 2 out of a maximum of 86 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 --- -0.11931 0.00005 0.00154 0.00564 0.01154 Eigenvalues --- 0.01441 0.01645 0.01900 0.02373 0.02561 Eigenvalues --- 0.02794 0.02943 0.03724 0.04003 0.05488 Eigenvalues --- 0.07230 0.08107 0.08957 0.09842 0.10326 Eigenvalues --- 0.11152 0.12244 0.13028 0.14914 0.15596 Eigenvalues --- 0.16227 0.17606 0.20464 0.30002 0.33987 Eigenvalues --- 0.34803 0.36364 0.38787 0.39071 0.39326 Eigenvalues --- 0.40194 0.40267 0.40375 0.40425 0.45009 Eigenvalues --- 0.46867 0.55545 Eigenvectors required to have negative eigenvalues: R6 R10 A8 A23 R13 1 -0.38498 0.30072 -0.24601 -0.22488 -0.21248 R14 A7 R2 D27 D32 1 0.20903 -0.20463 0.19955 -0.19364 0.16676 RFO step: Lambda0=1.640977266D-04 Lambda=-9.92286933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.03608061 RMS(Int)= 0.00089668 Iteration 2 RMS(Cart)= 0.00096788 RMS(Int)= 0.00031462 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00031462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03452 -0.00008 0.00000 -0.00011 -0.00011 2.03441 R2 2.60421 -0.00395 0.00000 -0.00254 -0.00253 2.60168 R3 2.62388 -0.00569 0.00000 -0.00969 -0.00968 2.61420 R4 2.02483 0.00016 0.00000 0.00079 0.00079 2.02562 R5 2.02810 0.01545 0.00000 -0.00036 -0.00037 2.02773 R6 2.85290 0.06463 0.00000 0.14256 0.14233 2.99523 R7 2.89870 0.05091 0.00000 0.13922 0.13983 3.03854 R8 2.02576 0.00148 0.00000 0.00264 0.00264 2.02840 R9 2.03156 0.02993 0.00000 0.00888 0.00888 2.04044 R10 2.87026 0.06820 0.00000 0.13512 0.13481 3.00507 R11 2.80633 0.06381 0.00000 0.15166 0.15226 2.95859 R12 2.03083 -0.00066 0.00000 0.00037 0.00037 2.03120 R13 2.61830 -0.01428 0.00000 -0.00896 -0.00896 2.60934 R14 2.61540 0.00416 0.00000 -0.00885 -0.00887 2.60653 R15 2.02644 0.00065 0.00000 0.00072 0.00072 2.02716 R16 2.02381 -0.01799 0.00000 -0.01671 -0.01724 2.00657 R17 2.02756 -0.00019 0.00000 -0.00065 -0.00065 2.02692 R18 2.01615 -0.00738 0.00000 -0.01020 -0.01069 2.00547 A1 2.05089 0.00086 0.00000 0.00686 0.00687 2.05777 A2 2.04352 -0.00014 0.00000 0.00143 0.00145 2.04496 A3 2.18824 -0.00077 0.00000 -0.00828 -0.00831 2.17994 A4 2.14573 0.00461 0.00000 -0.00582 -0.00601 2.13972 A5 2.07676 -0.00855 0.00000 0.00440 0.00415 2.08091 A6 2.06069 0.00392 0.00000 0.00132 0.00113 2.06182 A7 2.19694 0.02030 0.00000 0.00685 0.00778 2.20472 A8 1.48111 0.03784 0.00000 0.04730 0.04643 1.52754 A9 2.12657 -0.00419 0.00000 -0.00918 -0.00933 2.11724 A10 2.13860 0.00815 0.00000 0.00872 0.00851 2.14711 A11 2.01801 -0.00395 0.00000 0.00051 0.00038 2.01839 A12 2.15592 0.01902 0.00000 0.00623 0.00725 2.16317 A13 1.44714 0.04514 0.00000 0.05062 0.04946 1.49661 A14 2.06113 0.00191 0.00000 -0.00087 -0.00086 2.06027 A15 2.06106 0.00133 0.00000 -0.00164 -0.00164 2.05943 A16 2.16099 -0.00324 0.00000 0.00250 0.00245 2.16344 A17 2.04863 -0.02435 0.00000 -0.03385 -0.03371 2.01492 A18 1.46522 0.01262 0.00000 0.01655 0.01687 1.48209 A19 2.10800 0.00101 0.00000 0.00266 0.00260 2.11059 A20 2.12793 0.00453 0.00000 -0.00236 -0.00206 2.12587 A21 2.04715 -0.00552 0.00000 -0.00006 -0.00043 2.04672 A22 1.52933 0.01981 0.00000 0.01779 0.01817 1.54750 A23 1.95457 -0.02027 0.00000 -0.03374 -0.03372 1.92085 A24 2.11254 -0.00223 0.00000 0.00485 0.00494 2.11748 A25 2.12200 0.00177 0.00000 -0.00209 -0.00233 2.11968 A26 2.04864 0.00046 0.00000 -0.00275 -0.00263 2.04601 D1 0.03424 0.00503 0.00000 0.01357 0.01349 0.04773 D2 -3.11060 -0.00259 0.00000 -0.02526 -0.02528 -3.13588 D3 -3.07119 0.00676 0.00000 0.01303 0.01302 -3.05816 D4 0.06716 -0.00085 0.00000 -0.02579 -0.02575 0.04141 D5 0.03159 0.00191 0.00000 -0.01126 -0.01127 0.02031 D6 -3.11181 0.01019 0.00000 0.02407 0.02399 -3.08782 D7 3.13715 0.00021 0.00000 -0.01063 -0.01070 3.12645 D8 -0.00625 0.00848 0.00000 0.02471 0.02456 0.01831 D9 -1.89207 0.01073 0.00000 0.04215 0.04237 -1.84971 D10 -1.91402 0.01574 0.00000 0.04206 0.04200 -1.87202 D11 1.24644 0.00349 0.00000 0.00521 0.00531 1.25175 D12 1.22449 0.00849 0.00000 0.00512 0.00494 1.22943 D13 2.14386 -0.00102 0.00000 -0.01776 -0.01767 2.12619 D14 -1.99832 0.00126 0.00000 -0.01145 -0.01142 -2.00973 D15 1.07849 0.00416 0.00000 0.02076 0.02064 1.09913 D16 1.25704 0.00911 0.00000 0.01472 0.01448 1.27152 D17 -2.06481 0.01195 0.00000 0.05404 0.05405 -2.01076 D18 -1.88626 0.01690 0.00000 0.04800 0.04789 -1.83836 D19 -1.74700 0.00252 0.00000 -0.00933 -0.00934 -1.75633 D20 2.41312 -0.00075 0.00000 -0.01478 -0.01461 2.39851 D21 -1.72814 0.00063 0.00000 0.00676 0.00636 -1.72178 D22 0.01381 0.00106 0.00000 0.00684 0.00677 0.02058 D23 -3.11126 -0.00047 0.00000 -0.01090 -0.01056 -3.12181 D24 1.41176 -0.00257 0.00000 -0.00284 -0.00328 1.40848 D25 -3.12947 -0.00213 0.00000 -0.00276 -0.00287 -3.13234 D26 0.02864 -0.00367 0.00000 -0.02050 -0.02020 0.00844 D27 2.02863 -0.01229 0.00000 -0.03097 -0.03068 1.99795 D28 0.03275 -0.00040 0.00000 -0.00337 -0.00338 0.02936 D29 -3.11033 0.00406 0.00000 0.00512 0.00471 -3.10561 D30 -1.11127 -0.00910 0.00000 -0.02137 -0.02104 -1.13231 D31 -3.10715 0.00279 0.00000 0.00622 0.00625 -3.10090 D32 0.03296 0.00725 0.00000 0.01471 0.01435 0.04731 Item Value Threshold Converged? Maximum Force 0.068204 0.000450 NO RMS Force 0.018116 0.000300 NO Maximum Displacement 0.107671 0.001800 NO RMS Displacement 0.036551 0.001200 NO Predicted change in Energy=-4.094870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041974 0.431941 1.498726 2 1 0 0.079117 0.348705 2.565217 3 6 0 1.050615 0.167978 0.703736 4 1 0 1.991309 -0.154727 1.103675 5 1 0 0.955162 0.249664 -0.361912 6 6 0 -1.301632 0.759003 1.029662 7 1 0 -2.117743 0.940536 1.702832 8 1 0 -1.540599 0.819738 -0.021567 9 6 0 -0.340959 -0.468645 -1.816905 10 1 0 -0.415756 -0.102545 -2.824730 11 6 0 -1.468227 -0.414794 -1.021301 12 1 0 -2.395974 -0.036423 -1.404535 13 1 0 -1.456852 -0.743608 -0.011730 14 6 0 0.879157 -0.952118 -1.392538 15 1 0 1.737745 -0.940329 -2.035308 16 1 0 1.006497 -1.356404 -0.419613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076565 0.000000 3 C 1.376748 2.107506 0.000000 4 H 2.152785 2.458867 1.071912 0.000000 5 H 2.118839 3.057016 1.073028 1.839858 0.000000 6 C 1.383376 2.105408 2.447162 3.418163 2.699819 7 H 2.146892 2.433139 3.410796 4.294519 3.766061 8 H 2.169690 3.088171 2.768618 3.832770 2.582565 9 C 3.448747 4.477445 2.948796 3.750707 2.076752 10 H 4.372375 5.431395 3.830600 4.607499 2.840588 11 C 3.016902 3.979989 3.108045 4.068359 2.597906 12 H 3.766910 4.693967 4.045437 5.055034 3.521224 13 H 2.380183 3.192648 2.762295 3.671610 2.631925 14 C 3.335192 4.242172 2.382935 2.846716 1.585006 15 H 4.188069 5.057419 3.033621 3.245718 2.197447 16 H 2.824446 3.560427 1.894097 2.175842 1.607924 6 7 8 9 10 6 C 0.000000 7 H 1.073382 0.000000 8 H 1.079757 1.822426 0.000000 9 C 3.245450 4.187038 2.514419 0.000000 10 H 4.047638 4.948089 3.158101 1.074865 0.000000 11 C 2.368967 3.111220 1.590213 1.380803 2.111291 12 H 2.784888 3.269188 1.837738 2.140081 2.437742 13 H 1.834783 2.492556 1.565619 2.139972 3.067216 14 C 3.681144 4.705832 3.297613 1.379317 2.109442 15 H 4.638920 5.690002 4.230902 2.142708 2.441851 16 H 3.450044 4.420586 3.373682 2.134521 3.062606 11 12 13 14 15 11 C 0.000000 12 H 1.072729 0.000000 13 H 1.061830 1.822627 0.000000 14 C 2.436543 3.400753 2.721588 0.000000 15 H 3.403330 4.278148 3.786690 1.072598 0.000000 16 H 2.715312 3.780110 2.570987 1.061247 1.821624 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 1.702670 -0.408345 0.051615 2 1 0 2.640862 -0.739557 0.462818 3 6 0 0.730292 -1.355249 -0.179230 4 1 0 0.859263 -2.388918 0.073534 5 1 0 -0.211043 -1.049345 -0.593599 6 6 0 1.553264 0.949351 -0.167627 7 1 0 2.347149 1.639521 0.045825 8 1 0 0.636447 1.389389 -0.530515 9 6 0 -1.644183 0.393239 -0.171747 10 1 0 -2.431841 0.705542 -0.833107 11 6 0 -0.742804 1.346084 0.259782 12 1 0 -0.837892 2.371320 -0.041213 13 1 0 0.068279 1.100068 0.899394 14 6 0 -1.587503 -0.938109 0.184366 15 1 0 -2.288873 -1.649906 -0.205366 16 1 0 -0.852767 -1.299941 0.859264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1419097 2.9476081 1.9520781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0920039788 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= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.002453 0.002621 -0.021203 Ang= 2.46 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=4723928. 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) = -231.410933596 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.9994 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 -0.006397890 -0.008022104 -0.002320057 2 1 -0.001072442 -0.003962219 -0.000328456 3 6 0.006024210 0.038801915 0.015715324 4 1 0.000087139 -0.000370639 -0.000203521 5 1 0.023394775 0.056299161 0.028873239 6 6 0.011462107 0.039682983 0.016094457 7 1 -0.003487062 -0.013111806 0.000658878 8 1 0.014344175 0.062221510 0.024427268 9 6 -0.013324631 -0.008453171 -0.003819222 10 1 0.001352735 0.003996118 0.001728126 11 6 -0.000822074 -0.042142468 -0.030937038 12 1 -0.001570650 -0.003600766 -0.000789705 13 1 -0.010442084 -0.049972744 -0.017973791 14 6 -0.015292669 -0.033521932 -0.020695203 15 1 0.002471602 0.007470877 0.003499186 16 1 -0.006727242 -0.045314716 -0.013929486 ------------------------------------------------------------------- Cartesian Forces: Max 0.062221510 RMS 0.022082791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052465946 RMS 0.013676147 Search for a saddle point. Step number 3 out of a maximum of 86 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 --- -0.11912 0.00067 0.00215 0.00572 0.01210 Eigenvalues --- 0.01450 0.01645 0.01941 0.02365 0.02567 Eigenvalues --- 0.02793 0.02993 0.03773 0.03976 0.05577 Eigenvalues --- 0.07225 0.08155 0.08952 0.09809 0.10370 Eigenvalues --- 0.11122 0.12227 0.13033 0.14816 0.15443 Eigenvalues --- 0.15742 0.16281 0.20397 0.29999 0.33986 Eigenvalues --- 0.34813 0.36355 0.38742 0.39060 0.39214 Eigenvalues --- 0.40194 0.40266 0.40347 0.40424 0.44697 Eigenvalues --- 0.46850 0.55430 Eigenvectors required to have negative eigenvalues: R6 R10 A8 A23 R13 1 0.37585 -0.30785 0.24350 0.22894 0.21388 R14 A7 R2 D27 D32 1 -0.20943 0.20731 -0.20076 0.19650 -0.16860 RFO step: Lambda0=2.694125793D-04 Lambda=-7.45904245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.03396779 RMS(Int)= 0.00083537 Iteration 2 RMS(Cart)= 0.00089837 RMS(Int)= 0.00025598 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00025598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03441 -0.00014 0.00000 -0.00026 -0.00026 2.03415 R2 2.60168 -0.00220 0.00000 -0.00583 -0.00582 2.59586 R3 2.61420 -0.00267 0.00000 -0.00172 -0.00174 2.61247 R4 2.02562 0.00011 0.00000 0.00042 0.00042 2.02604 R5 2.02773 0.00884 0.00000 -0.00508 -0.00505 2.02268 R6 2.99523 0.04904 0.00000 0.14076 0.14060 3.13583 R7 3.03854 0.04243 0.00000 0.14472 0.14516 3.18370 R8 2.02840 0.00085 0.00000 0.00153 0.00153 2.02993 R9 2.04044 0.01799 0.00000 -0.00146 -0.00150 2.03895 R10 3.00507 0.05247 0.00000 0.12755 0.12724 3.13230 R11 2.95859 0.05144 0.00000 0.16376 0.16427 3.12286 R12 2.03120 -0.00035 0.00000 0.00050 0.00050 2.03170 R13 2.60934 -0.00899 0.00000 -0.00280 -0.00281 2.60653 R14 2.60653 0.00447 0.00000 -0.00630 -0.00629 2.60024 R15 2.02716 0.00037 0.00000 0.00016 0.00016 2.02732 R16 2.00657 -0.00994 0.00000 -0.00369 -0.00408 2.00249 R17 2.02692 -0.00004 0.00000 -0.00006 -0.00006 2.02685 R18 2.00547 -0.00331 0.00000 -0.00240 -0.00276 2.00270 A1 2.05777 0.00012 0.00000 0.00464 0.00466 2.06243 A2 2.04496 -0.00011 0.00000 -0.00025 -0.00022 2.04474 A3 2.17994 -0.00004 0.00000 -0.00436 -0.00440 2.17554 A4 2.13972 0.00309 0.00000 -0.00339 -0.00359 2.13613 A5 2.08091 -0.00637 0.00000 -0.00382 -0.00401 2.07690 A6 2.06182 0.00303 0.00000 0.00590 0.00569 2.06751 A7 2.20472 0.01346 0.00000 -0.00131 -0.00057 2.20415 A8 1.52754 0.02517 0.00000 0.03295 0.03223 1.55977 A9 2.11724 -0.00318 0.00000 -0.00841 -0.00853 2.10872 A10 2.14711 0.00563 0.00000 0.01181 0.01156 2.15867 A11 2.01839 -0.00264 0.00000 -0.00434 -0.00445 2.01394 A12 2.16317 0.01347 0.00000 -0.00426 -0.00351 2.15966 A13 1.49661 0.03042 0.00000 0.03197 0.03108 1.52768 A14 2.06027 0.00124 0.00000 -0.00371 -0.00373 2.05654 A15 2.05943 0.00087 0.00000 -0.00163 -0.00165 2.05778 A16 2.16344 -0.00213 0.00000 0.00527 0.00529 2.16872 A17 2.01492 -0.01783 0.00000 -0.03883 -0.03876 1.97616 A18 1.48209 0.00975 0.00000 0.01636 0.01658 1.49867 A19 2.11059 0.00066 0.00000 0.00085 0.00079 2.11138 A20 2.12587 0.00333 0.00000 -0.00027 0.00004 2.12592 A21 2.04672 -0.00400 0.00000 -0.00059 -0.00095 2.04577 A22 1.54750 0.01425 0.00000 0.01737 0.01770 1.56520 A23 1.92085 -0.01565 0.00000 -0.03522 -0.03520 1.88564 A24 2.11748 -0.00119 0.00000 0.00207 0.00211 2.11959 A25 2.11968 0.00084 0.00000 -0.00023 -0.00036 2.11931 A26 2.04601 0.00033 0.00000 -0.00186 -0.00177 2.04424 D1 0.04773 0.00407 0.00000 0.01130 0.01123 0.05896 D2 -3.13588 -0.00306 0.00000 -0.02604 -0.02603 3.12127 D3 -3.05816 0.00495 0.00000 0.00990 0.00989 -3.04828 D4 0.04141 -0.00218 0.00000 -0.02744 -0.02738 0.01403 D5 0.02031 0.00043 0.00000 -0.01383 -0.01384 0.00647 D6 -3.08782 0.00803 0.00000 0.02130 0.02126 -3.06657 D7 3.12645 -0.00044 0.00000 -0.01235 -0.01242 3.11403 D8 0.01831 0.00716 0.00000 0.02278 0.02268 0.04099 D9 -1.84971 0.00962 0.00000 0.04522 0.04542 -1.80429 D10 -1.87202 0.01269 0.00000 0.04381 0.04380 -1.82823 D11 1.25175 0.00282 0.00000 0.00934 0.00942 1.26116 D12 1.22943 0.00589 0.00000 0.00793 0.00779 1.23722 D13 2.12619 -0.00135 0.00000 -0.01600 -0.01588 2.11031 D14 -2.00973 0.00007 0.00000 -0.01384 -0.01379 -2.02352 D15 1.09913 0.00363 0.00000 0.02811 0.02817 1.12730 D16 1.27152 0.00662 0.00000 0.02504 0.02473 1.29625 D17 -2.01076 0.01085 0.00000 0.06149 0.06163 -1.94913 D18 -1.83836 0.01384 0.00000 0.05842 0.05819 -1.78018 D19 -1.75633 0.00125 0.00000 -0.01098 -0.01088 -1.76722 D20 2.39851 -0.00100 0.00000 -0.01275 -0.01251 2.38600 D21 -1.72178 0.00001 0.00000 0.00732 0.00699 -1.71479 D22 0.02058 0.00081 0.00000 0.00236 0.00232 0.02291 D23 -3.12181 -0.00056 0.00000 -0.01430 -0.01401 -3.13583 D24 1.40848 -0.00260 0.00000 -0.00034 -0.00069 1.40779 D25 -3.13234 -0.00180 0.00000 -0.00530 -0.00536 -3.13771 D26 0.00844 -0.00317 0.00000 -0.02197 -0.02170 -0.01325 D27 1.99795 -0.01012 0.00000 -0.03363 -0.03339 1.96456 D28 0.02936 -0.00043 0.00000 -0.00338 -0.00339 0.02597 D29 -3.10561 0.00266 0.00000 0.00112 0.00082 -3.10479 D30 -1.13231 -0.00751 0.00000 -0.02596 -0.02569 -1.15800 D31 -3.10090 0.00218 0.00000 0.00429 0.00432 -3.09659 D32 0.04731 0.00527 0.00000 0.00879 0.00853 0.05584 Item Value Threshold Converged? Maximum Force 0.052466 0.000450 NO RMS Force 0.013676 0.000300 NO Maximum Displacement 0.106214 0.001800 NO RMS Displacement 0.034349 0.001200 NO Predicted change in Energy=-3.118537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027046 0.447684 1.519715 2 1 0 0.077496 0.341076 2.585735 3 6 0 1.072543 0.205360 0.732854 4 1 0 2.005233 -0.134200 1.138142 5 1 0 0.978582 0.289090 -0.330076 6 6 0 -1.278887 0.783808 1.038984 7 1 0 -2.103646 0.935774 1.710230 8 1 0 -1.518218 0.852021 -0.010889 9 6 0 -0.352733 -0.482482 -1.831312 10 1 0 -0.419196 -0.095565 -2.832201 11 6 0 -1.487311 -0.440568 -1.048054 12 1 0 -2.410622 -0.053888 -1.433930 13 1 0 -1.491332 -0.799814 -0.051145 14 6 0 0.863362 -0.967399 -1.407854 15 1 0 1.727803 -0.941159 -2.042242 16 1 0 0.983858 -1.391769 -0.444248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076426 0.000000 3 C 1.373669 2.107535 0.000000 4 H 2.148103 2.457149 1.072133 0.000000 5 H 2.111437 3.052313 1.070356 1.840884 0.000000 6 C 1.382457 2.104335 2.440808 3.411454 2.686120 7 H 2.141680 2.424367 3.402491 4.284275 3.752490 8 H 2.174817 3.090279 2.771889 3.835050 2.579299 9 C 3.492945 4.513718 3.013219 3.807750 2.149751 10 H 4.403188 5.458148 3.876269 4.652200 2.891776 11 C 3.084607 4.032866 3.184605 4.131728 2.669929 12 H 3.828449 4.743884 4.110304 5.110947 3.580898 13 H 2.483543 3.273528 2.863300 3.752787 2.713667 14 C 3.371342 4.275330 2.449848 2.912076 1.659411 15 H 4.206651 5.077973 3.073277 3.292870 2.237488 16 H 2.874486 3.606251 1.986016 2.264652 1.684740 6 7 8 9 10 6 C 0.000000 7 H 1.074194 0.000000 8 H 1.078965 1.819888 0.000000 9 C 3.271063 4.197579 2.540314 0.000000 10 H 4.061827 4.953252 3.172628 1.075128 0.000000 11 C 2.428634 3.143615 1.657544 1.379318 2.107861 12 H 2.845674 3.310499 1.908429 2.139278 2.433655 13 H 1.934262 2.547476 1.652545 2.136844 3.062632 14 C 3.693639 4.706129 3.306618 1.375989 2.105661 15 H 4.637849 5.681894 4.228302 2.140912 2.438989 16 H 3.471762 4.426275 3.388625 2.130076 3.057944 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.059671 1.820328 0.000000 14 C 2.435707 3.399139 2.722742 0.000000 15 H 3.402346 4.275962 3.787779 1.072564 0.000000 16 H 2.715887 3.780461 2.575171 1.059786 1.819364 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 1.740400 -0.350897 0.064187 2 1 0 2.679774 -0.626713 0.511617 3 6 0 0.825643 -1.344244 -0.187703 4 1 0 0.994511 -2.365140 0.092878 5 1 0 -0.120176 -1.082455 -0.614968 6 6 0 1.528562 0.993146 -0.180476 7 1 0 2.278876 1.721984 0.063893 8 1 0 0.602001 1.393116 -0.562148 9 6 0 -1.675760 0.335753 -0.178765 10 1 0 -2.455588 0.603930 -0.868584 11 6 0 -0.834583 1.335772 0.262711 12 1 0 -0.969054 2.351210 -0.056238 13 1 0 -0.042092 1.141064 0.938691 14 6 0 -1.568272 -0.985654 0.189576 15 1 0 -2.222735 -1.733819 -0.213317 16 1 0 -0.841461 -1.306433 0.890998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0819926 2.8596944 1.9117622 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 222.3983736114 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= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.002692 0.002396 -0.019947 Ang= 2.32 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=4723871. 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) = -231.442575518 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.9999 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 -0.005593863 -0.007509222 -0.001447350 2 1 -0.000740576 -0.002932696 -0.000345052 3 6 0.003799718 0.028701685 0.010263002 4 1 0.000159225 0.000026377 -0.000311207 5 1 0.020976003 0.046217021 0.021185127 6 6 0.006091007 0.030087234 0.010686371 7 1 -0.002553235 -0.011701937 0.000326010 8 1 0.015225626 0.051560348 0.019155403 9 6 -0.009780342 -0.006660431 -0.003695248 10 1 0.001149579 0.003399631 0.001419922 11 6 -0.002666981 -0.031347922 -0.022313891 12 1 -0.001221130 -0.002797676 -0.000599546 13 1 -0.008758373 -0.040492261 -0.012140508 14 6 -0.012084930 -0.025402710 -0.015203937 15 1 0.001725003 0.005799058 0.002634439 16 1 -0.005726732 -0.036946501 -0.009613534 ------------------------------------------------------------------- Cartesian Forces: Max 0.051560348 RMS 0.017446851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041105933 RMS 0.010272563 Search for a saddle point. Step number 4 out of a maximum of 86 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 --- -0.11946 0.00043 0.00313 0.00571 0.01224 Eigenvalues --- 0.01445 0.01644 0.01940 0.02373 0.02560 Eigenvalues --- 0.02788 0.02995 0.03788 0.03968 0.05342 Eigenvalues --- 0.07209 0.08142 0.08928 0.09760 0.10320 Eigenvalues --- 0.11081 0.12207 0.12956 0.14344 0.15049 Eigenvalues --- 0.15606 0.16247 0.20371 0.29966 0.33970 Eigenvalues --- 0.34784 0.36320 0.38627 0.39010 0.39125 Eigenvalues --- 0.40193 0.40266 0.40323 0.40423 0.44598 Eigenvalues --- 0.46832 0.55372 Eigenvectors required to have negative eigenvalues: R6 R10 A8 A23 R13 1 0.36384 -0.31826 0.23974 0.23455 0.21485 R14 A7 R2 D27 D32 1 -0.21020 0.20891 -0.20193 0.20052 -0.17001 RFO step: Lambda0=4.249736015D-04 Lambda=-5.60816808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.03246732 RMS(Int)= 0.00084334 Iteration 2 RMS(Cart)= 0.00089192 RMS(Int)= 0.00022021 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00022020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03415 -0.00012 0.00000 -0.00032 -0.00032 2.03383 R2 2.59586 -0.00050 0.00000 -0.00694 -0.00688 2.58898 R3 2.61247 -0.00174 0.00000 0.00265 0.00260 2.61507 R4 2.02604 0.00001 0.00000 0.00018 0.00018 2.02622 R5 2.02268 0.00538 0.00000 -0.00478 -0.00467 2.01801 R6 3.13583 0.03628 0.00000 0.13505 0.13500 3.27083 R7 3.18370 0.03487 0.00000 0.15029 0.15058 3.33428 R8 2.02993 0.00051 0.00000 0.00093 0.00093 2.03086 R9 2.03895 0.01115 0.00000 -0.00481 -0.00492 2.03403 R10 3.13230 0.03953 0.00000 0.11126 0.11089 3.24319 R11 3.12286 0.04111 0.00000 0.17772 0.17818 3.30104 R12 2.03170 -0.00017 0.00000 0.00052 0.00052 2.03222 R13 2.60653 -0.00544 0.00000 0.00314 0.00309 2.60963 R14 2.60024 0.00355 0.00000 -0.00728 -0.00725 2.59299 R15 2.02732 0.00026 0.00000 -0.00002 -0.00002 2.02730 R16 2.00249 -0.00594 0.00000 0.00005 -0.00026 2.00223 R17 2.02685 -0.00003 0.00000 0.00014 0.00014 2.02699 R18 2.00270 -0.00159 0.00000 0.00024 -0.00003 2.00268 A1 2.06243 -0.00011 0.00000 0.00458 0.00462 2.06705 A2 2.04474 -0.00016 0.00000 -0.00130 -0.00126 2.04348 A3 2.17554 0.00026 0.00000 -0.00327 -0.00335 2.17218 A4 2.13613 0.00201 0.00000 -0.00213 -0.00232 2.13381 A5 2.07690 -0.00436 0.00000 -0.00535 -0.00543 2.07147 A6 2.06751 0.00193 0.00000 0.00526 0.00506 2.07258 A7 2.20415 0.00781 0.00000 -0.01051 -0.00990 2.19425 A8 1.55977 0.01580 0.00000 0.01988 0.01928 1.57906 A9 2.10872 -0.00232 0.00000 -0.00668 -0.00667 2.10205 A10 2.15867 0.00359 0.00000 0.01166 0.01129 2.16995 A11 2.01394 -0.00161 0.00000 -0.00658 -0.00656 2.00738 A12 2.15966 0.00848 0.00000 -0.01907 -0.01860 2.14106 A13 1.52768 0.01970 0.00000 0.01173 0.01103 1.53871 A14 2.05654 0.00088 0.00000 -0.00515 -0.00513 2.05140 A15 2.05778 0.00048 0.00000 -0.00129 -0.00128 2.05650 A16 2.16872 -0.00139 0.00000 0.00633 0.00629 2.17502 A17 1.97616 -0.01281 0.00000 -0.04185 -0.04199 1.93418 A18 1.49867 0.00709 0.00000 0.01550 0.01565 1.51432 A19 2.11138 0.00022 0.00000 -0.00182 -0.00186 2.10952 A20 2.12592 0.00244 0.00000 0.00140 0.00163 2.12754 A21 2.04577 -0.00269 0.00000 0.00006 -0.00036 2.04541 A22 1.56520 0.00978 0.00000 0.01537 0.01569 1.58089 A23 1.88564 -0.01200 0.00000 -0.03429 -0.03426 1.85139 A24 2.11959 -0.00055 0.00000 0.00070 0.00069 2.12028 A25 2.11931 0.00035 0.00000 0.00121 0.00117 2.12049 A26 2.04424 0.00018 0.00000 -0.00196 -0.00192 2.04231 D1 0.05896 0.00309 0.00000 0.00768 0.00763 0.06660 D2 3.12127 -0.00301 0.00000 -0.02525 -0.02525 3.09603 D3 -3.04828 0.00354 0.00000 0.00748 0.00749 -3.04079 D4 0.01403 -0.00257 0.00000 -0.02545 -0.02539 -0.01136 D5 0.00647 -0.00035 0.00000 -0.01442 -0.01445 -0.00798 D6 -3.06657 0.00593 0.00000 0.01543 0.01542 -3.05115 D7 3.11403 -0.00079 0.00000 -0.01412 -0.01420 3.09983 D8 0.04099 0.00550 0.00000 0.01573 0.01567 0.05666 D9 -1.80429 0.00841 0.00000 0.04973 0.04985 -1.75443 D10 -1.82823 0.01014 0.00000 0.04411 0.04413 -1.78410 D11 1.26116 0.00256 0.00000 0.01779 0.01783 1.27899 D12 1.23722 0.00429 0.00000 0.01216 0.01211 1.24932 D13 2.11031 -0.00154 0.00000 -0.02010 -0.01999 2.09033 D14 -2.02352 -0.00083 0.00000 -0.02049 -0.02044 -2.04396 D15 1.12730 0.00361 0.00000 0.04061 0.04076 1.16806 D16 1.29625 0.00497 0.00000 0.03461 0.03428 1.33053 D17 -1.94913 0.00963 0.00000 0.06904 0.06922 -1.87991 D18 -1.78018 0.01099 0.00000 0.06304 0.06275 -1.71743 D19 -1.76722 -0.00006 0.00000 -0.02102 -0.02076 -1.78798 D20 2.38600 -0.00122 0.00000 -0.01849 -0.01815 2.36786 D21 -1.71479 0.00017 0.00000 0.01338 0.01312 -1.70167 D22 0.02291 0.00067 0.00000 0.00380 0.00381 0.02671 D23 -3.13583 -0.00090 0.00000 -0.02110 -0.02081 3.12655 D24 1.40779 -0.00186 0.00000 0.00687 0.00657 1.41436 D25 -3.13771 -0.00136 0.00000 -0.00271 -0.00274 -3.14044 D26 -0.01325 -0.00293 0.00000 -0.02761 -0.02735 -0.04061 D27 1.96456 -0.00848 0.00000 -0.03641 -0.03617 1.92839 D28 0.02597 -0.00041 0.00000 -0.00566 -0.00566 0.02031 D29 -3.10479 0.00190 0.00000 0.00017 -0.00004 -3.10483 D30 -1.15800 -0.00646 0.00000 -0.02985 -0.02957 -1.18757 D31 -3.09659 0.00161 0.00000 0.00090 0.00094 -3.09564 D32 0.05584 0.00392 0.00000 0.00672 0.00656 0.06240 Item Value Threshold Converged? Maximum Force 0.041106 0.000450 NO RMS Force 0.010273 0.000300 NO Maximum Displacement 0.105267 0.001800 NO RMS Displacement 0.032778 0.001200 NO Predicted change in Energy=-2.364233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011356 0.459082 1.533808 2 1 0 0.073335 0.325273 2.598348 3 6 0 1.097319 0.241863 0.758805 4 1 0 2.022223 -0.112432 1.169540 5 1 0 1.007321 0.332239 -0.301436 6 6 0 -1.256746 0.804854 1.039393 7 1 0 -2.092896 0.922732 1.704153 8 1 0 -1.492175 0.889302 -0.007504 9 6 0 -0.364452 -0.493891 -1.838419 10 1 0 -0.424416 -0.087294 -2.832188 11 6 0 -1.508362 -0.461961 -1.065448 12 1 0 -2.426186 -0.067734 -1.456706 13 1 0 -1.530694 -0.855519 -0.081973 14 6 0 0.847383 -0.980918 -1.417626 15 1 0 1.715269 -0.943308 -2.046840 16 1 0 0.964319 -1.424320 -0.462200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076254 0.000000 3 C 1.370027 2.106993 0.000000 4 H 2.143540 2.455859 1.072230 0.000000 5 H 2.102835 3.046495 1.067885 1.841611 0.000000 6 C 1.383835 2.104626 2.436659 3.407343 2.673422 7 H 2.139345 2.418491 3.396283 4.276866 3.739307 8 H 2.180265 3.091831 2.777028 3.839257 2.577633 9 C 3.522038 4.532945 3.069801 3.858697 2.219587 10 H 4.419397 5.468884 3.913982 4.690469 2.937785 11 C 3.137750 4.067543 3.257735 4.193134 2.746475 12 H 3.879705 4.779699 4.173659 5.165995 3.644667 13 H 2.578238 3.339356 2.969446 3.839490 2.810774 14 C 3.394407 4.293406 2.508887 2.971186 1.730850 15 H 4.215326 5.087536 3.107754 3.336117 2.274785 16 H 2.912593 3.636191 2.069954 2.345802 1.764425 6 7 8 9 10 6 C 0.000000 7 H 1.074685 0.000000 8 H 1.076361 1.814319 0.000000 9 C 3.280965 4.188575 2.556801 0.000000 10 H 4.059290 4.937850 3.173749 1.075404 0.000000 11 C 2.469511 3.151150 1.716222 1.380954 2.106344 12 H 2.891282 3.329134 1.971923 2.139641 2.428871 13 H 2.022213 2.582343 1.746834 2.139158 3.062303 14 C 3.695034 4.691975 3.310543 1.372153 2.101671 15 H 4.627502 5.661641 4.219602 2.137908 2.434704 16 H 3.486707 4.421347 3.404990 2.127277 3.055007 11 12 13 14 15 11 C 0.000000 12 H 1.072800 0.000000 13 H 1.059532 1.820001 0.000000 14 C 2.437802 3.398777 2.730374 0.000000 15 H 3.403913 4.273937 3.795350 1.072637 0.000000 16 H 2.721065 3.784824 2.587121 1.059773 1.818346 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 1.766811 -0.298082 0.077482 2 1 0 2.701077 -0.519225 0.563862 3 6 0 0.912802 -1.333756 -0.196423 4 1 0 1.117539 -2.340667 0.109988 5 1 0 -0.033257 -1.114292 -0.640480 6 6 0 1.497053 1.031821 -0.193789 7 1 0 2.198646 1.797217 0.083492 8 1 0 0.568348 1.391853 -0.601755 9 6 0 -1.697146 0.282326 -0.184961 10 1 0 -2.466193 0.511629 -0.900840 11 6 0 -0.911730 1.325470 0.264489 12 1 0 -1.083992 2.329164 -0.072889 13 1 0 -0.143368 1.180116 0.979402 14 6 0 -1.546233 -1.027305 0.195690 15 1 0 -2.158967 -1.804857 -0.217252 16 1 0 -0.829168 -1.313782 0.921546 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0186271 2.7974794 1.8822934 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 221.0351578320 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.002764 0.002179 -0.017946 Ang= 2.10 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=4723856. 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) = -231.466638113 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0003 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 -0.005207409 -0.006163393 -0.001189591 2 1 -0.000441327 -0.002073901 -0.000311998 3 6 0.001776134 0.019904565 0.006551518 4 1 0.000332052 0.000567111 -0.000381336 5 1 0.019100068 0.038483775 0.014860544 6 6 0.002260083 0.021158481 0.007632168 7 1 -0.001781327 -0.010180645 0.000076780 8 1 0.015447031 0.043989199 0.013432525 9 6 -0.007985383 -0.005011921 -0.003260221 10 1 0.001010364 0.002970425 0.001229899 11 6 -0.002811591 -0.023513036 -0.014697665 12 1 -0.000981391 -0.002136530 -0.000353350 13 1 -0.007365227 -0.033091245 -0.008482129 14 6 -0.009529847 -0.019437606 -0.010399194 15 1 0.001144887 0.004517163 0.001925710 16 1 -0.004967116 -0.029982443 -0.006633659 ------------------------------------------------------------------- Cartesian Forces: Max 0.043989199 RMS 0.013872134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033015069 RMS 0.007742348 Search for a saddle point. Step number 5 out of a maximum of 86 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 --- -0.12067 0.00015 0.00391 0.00577 0.01233 Eigenvalues --- 0.01437 0.01642 0.01928 0.02375 0.02544 Eigenvalues --- 0.02772 0.02989 0.03777 0.03948 0.04721 Eigenvalues --- 0.07187 0.08093 0.08903 0.09699 0.10254 Eigenvalues --- 0.11036 0.12179 0.12855 0.14058 0.14993 Eigenvalues --- 0.15588 0.16210 0.20352 0.29909 0.33946 Eigenvalues --- 0.34732 0.36276 0.38559 0.38985 0.39113 Eigenvalues --- 0.40193 0.40266 0.40314 0.40422 0.44558 Eigenvalues --- 0.46811 0.55355 Eigenvectors required to have negative eigenvalues: R6 R10 A23 A8 R13 1 -0.34677 0.33178 -0.24153 -0.23676 -0.21622 A7 R14 D27 R2 R7 1 -0.21192 0.21110 -0.20635 0.20367 0.18305 RFO step: Lambda0=6.151911705D-04 Lambda=-4.35240424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03175675 RMS(Int)= 0.00094675 Iteration 2 RMS(Cart)= 0.00106190 RMS(Int)= 0.00021835 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00021835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03383 -0.00009 0.00000 -0.00029 -0.00029 2.03354 R2 2.58898 0.00067 0.00000 -0.00793 -0.00781 2.58117 R3 2.61507 -0.00153 0.00000 0.00596 0.00588 2.62095 R4 2.02622 -0.00005 0.00000 0.00003 0.00003 2.02625 R5 2.01801 0.00304 0.00000 -0.00451 -0.00429 2.01372 R6 3.27083 0.02653 0.00000 0.12960 0.12970 3.40053 R7 3.33428 0.02846 0.00000 0.15039 0.15056 3.48483 R8 2.03086 0.00032 0.00000 0.00053 0.00053 2.03139 R9 2.03403 0.00679 0.00000 -0.00691 -0.00713 2.02690 R10 3.24319 0.02938 0.00000 0.09052 0.09010 3.33329 R11 3.30104 0.03302 0.00000 0.19029 0.19066 3.49170 R12 2.03222 -0.00007 0.00000 0.00050 0.00050 2.03272 R13 2.60963 -0.00377 0.00000 0.00694 0.00682 2.61645 R14 2.59299 0.00290 0.00000 -0.00853 -0.00847 2.58453 R15 2.02730 0.00018 0.00000 -0.00016 -0.00016 2.02713 R16 2.00223 -0.00394 0.00000 0.00030 0.00006 2.00229 R17 2.02699 -0.00004 0.00000 0.00025 0.00025 2.02724 R18 2.00268 -0.00077 0.00000 0.00139 0.00122 2.00390 A1 2.06705 -0.00035 0.00000 0.00448 0.00456 2.07161 A2 2.04348 -0.00022 0.00000 -0.00218 -0.00210 2.04137 A3 2.17218 0.00056 0.00000 -0.00234 -0.00250 2.16968 A4 2.13381 0.00133 0.00000 -0.00094 -0.00112 2.13269 A5 2.07147 -0.00289 0.00000 -0.00586 -0.00581 2.06566 A6 2.07258 0.00108 0.00000 0.00428 0.00410 2.07668 A7 2.19425 0.00338 0.00000 -0.02105 -0.02055 2.17371 A8 1.57906 0.00891 0.00000 0.00611 0.00569 1.58475 A9 2.10205 -0.00170 0.00000 -0.00536 -0.00515 2.09689 A10 2.16995 0.00205 0.00000 0.01075 0.01015 2.18010 A11 2.00738 -0.00073 0.00000 -0.00704 -0.00682 2.00056 A12 2.14106 0.00419 0.00000 -0.03822 -0.03814 2.10292 A13 1.53871 0.01180 0.00000 -0.01122 -0.01173 1.52698 A14 2.05140 0.00067 0.00000 -0.00607 -0.00599 2.04541 A15 2.05650 0.00025 0.00000 -0.00072 -0.00064 2.05586 A16 2.17502 -0.00095 0.00000 0.00668 0.00651 2.18153 A17 1.93418 -0.00910 0.00000 -0.04314 -0.04367 1.89050 A18 1.51432 0.00481 0.00000 0.01174 0.01185 1.52617 A19 2.10952 -0.00009 0.00000 -0.00412 -0.00416 2.10536 A20 2.12754 0.00168 0.00000 0.00254 0.00259 2.13013 A21 2.04541 -0.00165 0.00000 0.00039 -0.00011 2.04530 A22 1.58089 0.00646 0.00000 0.01192 0.01224 1.59313 A23 1.85139 -0.00919 0.00000 -0.03145 -0.03141 1.81998 A24 2.12028 -0.00015 0.00000 -0.00033 -0.00039 2.11989 A25 2.12049 0.00008 0.00000 0.00234 0.00239 2.12288 A26 2.04231 0.00005 0.00000 -0.00207 -0.00208 2.04024 D1 0.06660 0.00225 0.00000 0.00272 0.00268 0.06928 D2 3.09603 -0.00273 0.00000 -0.02344 -0.02344 3.07258 D3 -3.04079 0.00246 0.00000 0.00433 0.00435 -3.03644 D4 -0.01136 -0.00253 0.00000 -0.02183 -0.02178 -0.03314 D5 -0.00798 -0.00077 0.00000 -0.01461 -0.01465 -0.02263 D6 -3.05115 0.00415 0.00000 0.00709 0.00709 -3.04405 D7 3.09983 -0.00098 0.00000 -0.01608 -0.01617 3.08366 D8 0.05666 0.00394 0.00000 0.00561 0.00557 0.06224 D9 -1.75443 0.00730 0.00000 0.05311 0.05311 -1.70132 D10 -1.78410 0.00810 0.00000 0.04296 0.04304 -1.74106 D11 1.27899 0.00252 0.00000 0.02757 0.02753 1.30652 D12 1.24932 0.00332 0.00000 0.01742 0.01746 1.26678 D13 2.09033 -0.00172 0.00000 -0.02502 -0.02495 2.06538 D14 -2.04396 -0.00145 0.00000 -0.02748 -0.02742 -2.07138 D15 1.16806 0.00372 0.00000 0.05428 0.05440 1.22246 D16 1.33053 0.00383 0.00000 0.04356 0.04324 1.37377 D17 -1.87991 0.00846 0.00000 0.07490 0.07506 -1.80485 D18 -1.71743 0.00857 0.00000 0.06418 0.06390 -1.65353 D19 -1.78798 -0.00116 0.00000 -0.03263 -0.03211 -1.82009 D20 2.36786 -0.00150 0.00000 -0.02567 -0.02523 2.34262 D21 -1.70167 0.00064 0.00000 0.02156 0.02139 -1.68028 D22 0.02671 0.00059 0.00000 0.00565 0.00567 0.03239 D23 3.12655 -0.00132 0.00000 -0.02930 -0.02905 3.09750 D24 1.41436 -0.00090 0.00000 0.01654 0.01632 1.43068 D25 -3.14044 -0.00094 0.00000 0.00063 0.00061 -3.13983 D26 -0.04061 -0.00285 0.00000 -0.03432 -0.03411 -0.07472 D27 1.92839 -0.00717 0.00000 -0.03750 -0.03725 1.89113 D28 0.02031 -0.00038 0.00000 -0.00765 -0.00766 0.01265 D29 -3.10483 0.00140 0.00000 -0.00254 -0.00267 -3.10750 D30 -1.18757 -0.00564 0.00000 -0.03240 -0.03209 -1.21966 D31 -3.09564 0.00115 0.00000 -0.00255 -0.00250 -3.09814 D32 0.06240 0.00293 0.00000 0.00257 0.00249 0.06489 Item Value Threshold Converged? Maximum Force 0.033015 0.000450 NO RMS Force 0.007742 0.000300 NO Maximum Displacement 0.102131 0.001800 NO RMS Displacement 0.032078 0.001200 NO Predicted change in Energy=-1.817461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003263 0.465303 1.539727 2 1 0 0.064603 0.299964 2.601280 3 6 0 1.123072 0.276353 0.780780 4 1 0 2.040577 -0.089951 1.197576 5 1 0 1.041004 0.379099 -0.276691 6 6 0 -1.236245 0.821309 1.029337 7 1 0 -2.086377 0.900699 1.682426 8 1 0 -1.461751 0.932763 -0.013336 9 6 0 -0.375947 -0.502373 -1.836771 10 1 0 -0.432564 -0.077706 -2.823440 11 6 0 -1.528710 -0.477839 -1.070251 12 1 0 -2.440857 -0.076911 -1.467693 13 1 0 -1.570364 -0.909564 -0.103525 14 6 0 0.831447 -0.992960 -1.421981 15 1 0 1.699772 -0.948052 -2.050335 16 1 0 0.948960 -1.452164 -0.473397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076102 0.000000 3 C 1.365897 2.105976 0.000000 4 H 2.139164 2.454973 1.072246 0.000000 5 H 2.093731 3.040122 1.065616 1.841906 0.000000 6 C 1.386946 2.105947 2.434160 3.405328 2.662165 7 H 2.139282 2.414931 3.391657 4.271793 3.727025 8 H 2.185587 3.092961 2.782590 3.844288 2.576758 9 C 3.532837 4.531460 3.115293 3.900891 2.284424 10 H 4.418374 5.460531 3.941543 4.720714 2.977583 11 C 3.169928 4.077225 3.320704 4.246564 2.822678 12 H 3.913092 4.793319 4.228713 5.214123 3.708070 13 H 2.658353 3.384087 3.072946 3.924733 2.917170 14 C 3.403547 4.294919 2.558976 3.023161 1.799485 15 H 4.214767 5.086142 3.137987 3.376598 2.311086 16 H 2.936612 3.647694 2.142672 2.416486 1.844095 6 7 8 9 10 6 C 0.000000 7 H 1.074966 0.000000 8 H 1.072587 1.807427 0.000000 9 C 3.272128 4.156793 2.561933 0.000000 10 H 4.037081 4.898489 3.158632 1.075668 0.000000 11 C 2.486280 3.128672 1.763902 1.384564 2.106019 12 H 2.914283 3.317322 2.023177 2.140347 2.423074 13 H 2.095455 2.594791 1.847728 2.143964 3.063416 14 C 3.684547 4.662294 3.309297 1.367672 2.097498 15 H 4.608168 5.629059 4.205004 2.133741 2.429414 16 H 3.493137 4.404180 3.422142 2.125152 3.052940 11 12 13 14 15 11 C 0.000000 12 H 1.072714 0.000000 13 H 1.059566 1.819896 0.000000 14 C 2.441190 3.398412 2.741164 0.000000 15 H 3.406577 4.271202 3.805962 1.072769 0.000000 16 H 2.728441 3.790884 2.603500 1.060420 1.817851 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 1.780871 -0.249937 0.091431 2 1 0 2.703345 -0.417640 0.619554 3 6 0 0.990471 -1.323682 -0.205240 4 1 0 1.227735 -2.316090 0.124220 5 1 0 0.048749 -1.145543 -0.671034 6 6 0 1.457470 1.065260 -0.207376 7 1 0 2.105015 1.864605 0.104530 8 1 0 0.534747 1.384890 -0.651067 9 6 0 -1.707302 0.234151 -0.190071 10 1 0 -2.463710 0.431486 -0.928967 11 6 0 -0.970686 1.314379 0.265475 12 1 0 -1.177164 2.305366 -0.089526 13 1 0 -0.234025 1.214286 1.020454 14 6 0 -1.522307 -1.062837 0.202517 15 1 0 -2.100833 -1.862810 -0.217227 16 1 0 -0.814965 -1.322556 0.948643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9578583 2.7641046 1.8663319 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 220.1038165685 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.002689 0.001934 -0.015898 Ang= 1.86 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=4723813. 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) = -231.485122857 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004855595 -0.004618329 -0.001199870 2 1 -0.000180449 -0.001387397 -0.000253543 3 6 -0.000057457 0.012837696 0.004188194 4 1 0.000525606 0.001106381 -0.000385279 5 1 0.017656293 0.032692684 0.009998628 6 6 -0.000639081 0.013127153 0.005712918 7 1 -0.001132225 -0.008663059 -0.000105793 8 1 0.015139735 0.039156510 0.008156493 9 6 -0.006942552 -0.003787707 -0.002928358 10 1 0.000957631 0.002668371 0.001113240 11 6 -0.002201182 -0.017685452 -0.008203168 12 1 -0.000871754 -0.001599944 -0.000052059 13 1 -0.006218951 -0.027758509 -0.006001142 14 6 -0.007493122 -0.015241080 -0.006811036 15 1 0.000731603 0.003578283 0.001383098 16 1 -0.004418500 -0.024425602 -0.004612325 ------------------------------------------------------------------- Cartesian Forces: Max 0.039156510 RMS 0.011296128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027067589 RMS 0.005949409 Search for a saddle point. Step number 6 out of a maximum of 86 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 --- -0.12166 -0.00017 0.00406 0.00602 0.01243 Eigenvalues --- 0.01415 0.01639 0.01888 0.02376 0.02504 Eigenvalues --- 0.02736 0.02981 0.03719 0.03856 0.04143 Eigenvalues --- 0.07172 0.08028 0.08880 0.09644 0.10202 Eigenvalues --- 0.10990 0.12150 0.12801 0.14050 0.14978 Eigenvalues --- 0.15573 0.16165 0.20324 0.29863 0.33911 Eigenvalues --- 0.34671 0.36225 0.38538 0.38979 0.39110 Eigenvalues --- 0.40192 0.40266 0.40312 0.40421 0.44553 Eigenvalues --- 0.46788 0.55350 Eigenvectors required to have negative eigenvalues: R10 R6 A23 A8 A7 1 0.34265 -0.32890 -0.24930 -0.23688 -0.21743 R13 D27 R14 R2 R7 1 -0.21723 -0.21355 0.21151 0.20538 0.20414 RFO step: Lambda0=6.883634448D-04 Lambda=-3.57603445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.06023013 RMS(Int)= 0.00252030 Iteration 2 RMS(Cart)= 0.00347693 RMS(Int)= 0.00085856 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00085854 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03354 -0.00005 0.00000 0.00083 0.00083 2.03437 R2 2.58117 0.00136 0.00000 -0.01230 -0.01187 2.56930 R3 2.62095 -0.00155 0.00000 0.01256 0.01252 2.63347 R4 2.02625 -0.00008 0.00000 -0.00087 -0.00087 2.02538 R5 2.01372 0.00162 0.00000 -0.00212 -0.00163 2.01209 R6 3.40053 0.01950 0.00000 0.06506 0.06531 3.46585 R7 3.48483 0.02331 0.00000 0.11886 0.11911 3.60395 R8 2.03139 0.00019 0.00000 -0.00155 -0.00155 2.02984 R9 2.02690 0.00403 0.00000 -0.00827 -0.00875 2.01815 R10 3.33329 0.02158 0.00000 0.01091 0.00965 3.34294 R11 3.49170 0.02707 0.00000 0.20810 0.20875 3.70045 R12 2.03272 -0.00002 0.00000 -0.00076 -0.00076 2.03195 R13 2.61645 -0.00274 0.00000 0.01115 0.01076 2.62721 R14 2.58453 0.00242 0.00000 -0.00968 -0.00974 2.57479 R15 2.02713 0.00016 0.00000 -0.00042 -0.00042 2.02671 R16 2.00229 -0.00287 0.00000 0.00208 0.00207 2.00436 R17 2.02724 -0.00007 0.00000 0.00139 0.00139 2.02863 R18 2.00390 -0.00048 0.00000 0.00118 0.00127 2.00518 A1 2.07161 -0.00057 0.00000 -0.00482 -0.00448 2.06713 A2 2.04137 -0.00026 0.00000 -0.00711 -0.00674 2.03464 A3 2.16968 0.00083 0.00000 0.01128 0.01034 2.18002 A4 2.13269 0.00087 0.00000 0.01590 0.01597 2.14866 A5 2.06566 -0.00179 0.00000 -0.02004 -0.02032 2.04535 A6 2.07668 0.00044 0.00000 0.00498 0.00513 2.08181 A7 2.17371 0.00003 0.00000 -0.02211 -0.02270 2.15100 A8 1.58475 0.00400 0.00000 -0.00314 -0.00253 1.58221 A9 2.09689 -0.00130 0.00000 0.00549 0.00633 2.10322 A10 2.18010 0.00093 0.00000 0.01142 0.00949 2.18959 A11 2.00056 0.00003 0.00000 -0.01571 -0.01472 1.98584 A12 2.10292 0.00047 0.00000 -0.06594 -0.06777 2.03515 A13 1.52698 0.00579 0.00000 -0.05053 -0.04994 1.47704 A14 2.04541 0.00060 0.00000 0.00146 0.00198 2.04739 A15 2.05586 0.00011 0.00000 0.00433 0.00486 2.06072 A16 2.18153 -0.00074 0.00000 -0.00577 -0.00684 2.17469 A17 1.89050 -0.00641 0.00000 -0.09830 -0.10213 1.78837 A18 1.52617 0.00286 0.00000 0.02132 0.02194 1.54811 A19 2.10536 -0.00028 0.00000 -0.01234 -0.01234 2.09302 A20 2.13013 0.00102 0.00000 0.01248 0.01324 2.14337 A21 2.04530 -0.00089 0.00000 -0.00208 -0.00317 2.04213 A22 1.59313 0.00406 0.00000 0.04318 0.04183 1.63496 A23 1.81998 -0.00706 0.00000 -0.07590 -0.07487 1.74511 A24 2.11989 0.00015 0.00000 -0.00275 -0.00235 2.11754 A25 2.12288 -0.00013 0.00000 0.00536 0.00532 2.12820 A26 2.04024 -0.00005 0.00000 -0.00268 -0.00303 2.03721 D1 0.06928 0.00156 0.00000 0.02141 0.02135 0.09063 D2 3.07258 -0.00239 0.00000 0.02887 0.02840 3.10098 D3 -3.03644 0.00165 0.00000 0.04373 0.04431 -2.99213 D4 -0.03314 -0.00231 0.00000 0.05119 0.05135 0.01822 D5 -0.02263 -0.00095 0.00000 0.02091 0.02053 -0.00209 D6 -3.04405 0.00265 0.00000 0.00921 0.00906 -3.03499 D7 3.08366 -0.00104 0.00000 -0.00102 -0.00200 3.08166 D8 0.06224 0.00257 0.00000 -0.01272 -0.01348 0.04876 D9 -1.70132 0.00635 0.00000 0.03644 0.03726 -1.66406 D10 -1.74106 0.00652 0.00000 -0.00457 -0.00399 -1.74504 D11 1.30652 0.00256 0.00000 0.04463 0.04501 1.35152 D12 1.26678 0.00273 0.00000 0.00362 0.00376 1.27055 D13 2.06538 -0.00198 0.00000 -0.08744 -0.08689 1.97848 D14 -2.07138 -0.00189 0.00000 -0.09116 -0.09172 -2.16310 D15 1.22246 0.00384 0.00000 0.07256 0.07223 1.29469 D16 1.37377 0.00304 0.00000 0.03359 0.03186 1.40564 D17 -1.80485 0.00735 0.00000 0.06024 0.06026 -1.74459 D18 -1.65353 0.00655 0.00000 0.02127 0.01989 -1.63364 D19 -1.82009 -0.00207 0.00000 -0.10918 -0.10717 -1.92726 D20 2.34262 -0.00185 0.00000 -0.08896 -0.08800 2.25462 D21 -1.68028 0.00132 0.00000 0.07686 0.07596 -1.60432 D22 0.03239 0.00060 0.00000 0.03459 0.03468 0.06707 D23 3.09750 -0.00176 0.00000 0.00357 0.00439 3.10189 D24 1.43068 0.00015 0.00000 0.07788 0.07638 1.50706 D25 -3.13983 -0.00057 0.00000 0.03561 0.03510 -3.10474 D26 -0.07472 -0.00292 0.00000 0.00458 0.00480 -0.06992 D27 1.89113 -0.00607 0.00000 -0.04191 -0.04144 1.84970 D28 0.01265 -0.00032 0.00000 0.02116 0.02125 0.03391 D29 -3.10750 0.00108 0.00000 0.02502 0.02445 -3.08305 D30 -1.21966 -0.00491 0.00000 -0.04288 -0.04181 -1.26147 D31 -3.09814 0.00084 0.00000 0.02019 0.02088 -3.07726 D32 0.06489 0.00224 0.00000 0.02405 0.02407 0.08896 Item Value Threshold Converged? Maximum Force 0.027068 0.000450 NO RMS Force 0.005949 0.000300 NO Maximum Displacement 0.184993 0.001800 NO RMS Displacement 0.062170 0.001200 NO Predicted change in Energy=-1.279892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014178 0.473849 1.520732 2 1 0 0.027682 0.299341 2.582952 3 6 0 1.155605 0.257335 0.814460 4 1 0 2.044048 -0.154965 1.249663 5 1 0 1.109761 0.399409 -0.239776 6 6 0 -1.208711 0.845750 0.965503 7 1 0 -2.080892 0.945205 1.584532 8 1 0 -1.405304 0.963281 -0.077603 9 6 0 -0.400406 -0.487016 -1.812766 10 1 0 -0.477206 -0.023795 -2.780093 11 6 0 -1.548203 -0.521209 -1.029051 12 1 0 -2.475226 -0.151388 -1.421599 13 1 0 -1.580128 -0.987093 -0.076719 14 6 0 0.814733 -0.967397 -1.426591 15 1 0 1.681057 -0.861484 -2.051632 16 1 0 0.948897 -1.481854 -0.508302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076543 0.000000 3 C 1.359616 2.097985 0.000000 4 H 2.142255 2.459631 1.071786 0.000000 5 H 2.074906 3.024682 1.064753 1.843543 0.000000 6 C 1.393573 2.107930 2.441113 3.415057 2.650893 7 H 2.148386 2.420757 3.397217 4.282247 3.715678 8 H 2.192977 3.093997 2.802212 3.861365 2.582597 9 C 3.493902 4.485973 3.142856 3.932439 2.353858 10 H 4.357316 5.396441 3.958019 4.755297 3.025025 11 C 3.151598 4.025330 3.363813 4.269770 2.921518 12 H 3.904532 4.743852 4.283684 5.249713 3.814737 13 H 2.688496 3.363601 3.134810 3.947958 3.030591 14 C 3.377098 4.277909 2.576523 3.055093 1.834047 15 H 4.162137 5.055742 3.121271 3.395508 2.280142 16 H 2.969083 3.684717 2.194813 2.459762 1.907127 6 7 8 9 10 6 C 0.000000 7 H 1.074145 0.000000 8 H 1.067958 1.794279 0.000000 9 C 3.185656 4.051780 2.474666 0.000000 10 H 3.914166 4.749812 3.023100 1.075264 0.000000 11 C 2.441737 3.043837 1.769007 1.390258 2.112014 12 H 2.880382 3.224103 2.047814 2.137882 2.419477 13 H 2.140909 2.596978 1.958194 2.157703 3.074510 14 C 3.619937 4.594513 3.236642 1.362520 2.095581 15 H 4.513148 5.535166 4.092943 2.128325 2.427030 16 H 3.499301 4.410237 3.421469 2.124134 3.052988 11 12 13 14 15 11 C 0.000000 12 H 1.072490 0.000000 13 H 1.060662 1.818875 0.000000 14 C 2.437332 3.389651 2.749164 0.000000 15 H 3.404346 4.263316 3.814627 1.073504 0.000000 16 H 2.725715 3.785349 2.612856 1.061094 1.817356 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 1.773499 -0.180268 0.089456 2 1 0 2.694230 -0.260234 0.641547 3 6 0 1.071517 -1.316084 -0.166859 4 1 0 1.347972 -2.275617 0.222491 5 1 0 0.145156 -1.209933 -0.680948 6 6 0 1.360763 1.106352 -0.251581 7 1 0 1.946195 1.960449 0.034031 8 1 0 0.431123 1.356571 -0.713851 9 6 0 -1.688755 0.186282 -0.203449 10 1 0 -2.415822 0.373334 -0.973239 11 6 0 -1.008488 1.283890 0.311635 12 1 0 -1.262337 2.272857 -0.016602 13 1 0 -0.299540 1.204064 1.096507 14 6 0 -1.473460 -1.104779 0.175063 15 1 0 -1.988165 -1.918696 -0.299308 16 1 0 -0.809263 -1.355152 0.963780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8909963 2.8156182 1.8909601 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 220.3774860147 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.002048 0.001117 -0.019830 Ang= 2.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723742. 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) = -231.497775964 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 -0.005334573 -0.006709714 0.002431674 2 1 -0.000470995 -0.001285448 -0.000121037 3 6 -0.003056088 0.012262270 -0.000037349 4 1 0.000286236 0.001563783 0.000614034 5 1 0.018711967 0.027235122 0.008678875 6 6 -0.001846546 0.009768303 0.001507778 7 1 -0.000613137 -0.008136905 0.001206115 8 1 0.015350382 0.038559854 0.003642135 9 6 -0.004101240 -0.007326061 -0.001440089 10 1 0.000738235 0.002689859 0.001149165 11 6 -0.003682146 -0.012533483 -0.001617790 12 1 -0.001210943 -0.001043265 0.000698268 13 1 -0.004006066 -0.025392891 -0.005831581 14 6 -0.006974835 -0.011875193 -0.007743593 15 1 0.000174220 0.002067378 0.001034670 16 1 -0.003964471 -0.019843609 -0.004171274 ------------------------------------------------------------------- Cartesian Forces: Max 0.038559854 RMS 0.010155791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023783816 RMS 0.005120849 Search for a saddle point. Step number 7 out of a maximum of 86 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 --- -0.12123 0.00021 0.00343 0.00590 0.01226 Eigenvalues --- 0.01392 0.01640 0.01925 0.02429 0.02469 Eigenvalues --- 0.02718 0.03089 0.03481 0.03804 0.04034 Eigenvalues --- 0.07172 0.07927 0.08801 0.09557 0.10121 Eigenvalues --- 0.10889 0.12141 0.12843 0.14280 0.15014 Eigenvalues --- 0.15544 0.16120 0.20261 0.29805 0.33843 Eigenvalues --- 0.34609 0.36134 0.38526 0.38974 0.39110 Eigenvalues --- 0.40191 0.40266 0.40311 0.40419 0.44548 Eigenvalues --- 0.46747 0.55313 Eigenvectors required to have negative eigenvalues: R10 R6 A23 A8 R13 1 0.33885 -0.32950 -0.25633 -0.23203 -0.21673 D27 A7 R14 R2 R7 1 -0.21621 -0.21283 0.21176 0.20437 0.19859 RFO step: Lambda0=1.899447845D-04 Lambda=-3.70670513D-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)= 0.03205092 RMS(Int)= 0.00136147 Iteration 2 RMS(Cart)= 0.00186995 RMS(Int)= 0.00041229 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00041228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03437 0.00008 0.00000 -0.00098 -0.00098 2.03339 R2 2.56930 0.00236 0.00000 0.00512 0.00535 2.57465 R3 2.63347 -0.00203 0.00000 0.00099 0.00076 2.63423 R4 2.02538 -0.00011 0.00000 0.00084 0.00084 2.02622 R5 2.01209 0.00126 0.00000 0.00216 0.00266 2.01475 R6 3.46585 0.01706 0.00000 0.11145 0.11210 3.57795 R7 3.60395 0.02007 0.00000 0.13808 0.13810 3.74204 R8 2.02984 0.00044 0.00000 0.00132 0.00132 2.03116 R9 2.01815 0.00207 0.00000 -0.00979 -0.01029 2.00785 R10 3.34294 0.01779 0.00000 0.07986 0.07921 3.42215 R11 3.70045 0.02378 0.00000 0.19244 0.19249 3.89294 R12 2.03195 0.00007 0.00000 0.00123 0.00123 2.03318 R13 2.62721 -0.00103 0.00000 0.00300 0.00280 2.63000 R14 2.57479 0.00052 0.00000 -0.00353 -0.00340 2.57138 R15 2.02671 0.00043 0.00000 0.00014 0.00014 2.02685 R16 2.00436 -0.00442 0.00000 -0.01287 -0.01297 1.99139 R17 2.02863 -0.00026 0.00000 -0.00069 -0.00069 2.02794 R18 2.00518 -0.00092 0.00000 0.00302 0.00306 2.00824 A1 2.06713 0.00059 0.00000 0.00510 0.00527 2.07240 A2 2.03464 0.00040 0.00000 0.00534 0.00553 2.04017 A3 2.18002 -0.00097 0.00000 -0.01006 -0.01044 2.16958 A4 2.14866 -0.00155 0.00000 -0.01985 -0.02004 2.12862 A5 2.04535 0.00141 0.00000 0.02407 0.02439 2.06974 A6 2.08181 -0.00032 0.00000 -0.00657 -0.00686 2.07495 A7 2.15100 -0.00248 0.00000 -0.04992 -0.04965 2.10135 A8 1.58221 0.00109 0.00000 -0.02623 -0.02609 1.55613 A9 2.10322 -0.00254 0.00000 -0.01367 -0.01313 2.09010 A10 2.18959 0.00053 0.00000 -0.00468 -0.00586 2.18374 A11 1.98584 0.00175 0.00000 0.01811 0.01873 2.00457 A12 2.03515 -0.00348 0.00000 -0.07585 -0.07646 1.95869 A13 1.47704 0.00126 0.00000 -0.04873 -0.04905 1.42799 A14 2.04739 -0.00010 0.00000 -0.00508 -0.00494 2.04245 A15 2.06072 -0.00026 0.00000 -0.00300 -0.00287 2.05785 A16 2.17469 0.00033 0.00000 0.00773 0.00738 2.18207 A17 1.78837 -0.00350 0.00000 -0.02428 -0.02575 1.76262 A18 1.54811 0.00084 0.00000 0.00343 0.00409 1.55220 A19 2.09302 0.00051 0.00000 0.00575 0.00570 2.09872 A20 2.14337 -0.00125 0.00000 -0.01549 -0.01625 2.12712 A21 2.04213 0.00041 0.00000 0.00446 0.00379 2.04592 A22 1.63496 0.00128 0.00000 0.00134 0.00229 1.63725 A23 1.74511 -0.00422 0.00000 -0.01835 -0.01866 1.72644 A24 2.11754 0.00107 0.00000 0.00316 0.00305 2.12059 A25 2.12820 -0.00056 0.00000 0.00277 0.00287 2.13107 A26 2.03721 -0.00052 0.00000 -0.00608 -0.00609 2.03111 D1 0.09063 0.00067 0.00000 -0.00286 -0.00316 0.08748 D2 3.10098 -0.00343 0.00000 -0.02401 -0.02425 3.07673 D3 -2.99213 0.00015 0.00000 -0.01105 -0.01128 -3.00341 D4 0.01822 -0.00395 0.00000 -0.03221 -0.03237 -0.01415 D5 -0.00209 -0.00167 0.00000 -0.01094 -0.01124 -0.01333 D6 -3.03499 0.00138 0.00000 -0.00910 -0.00934 -3.04434 D7 3.08166 -0.00115 0.00000 -0.00288 -0.00325 3.07841 D8 0.04876 0.00191 0.00000 -0.00104 -0.00136 0.04740 D9 -1.66406 0.00638 0.00000 0.06462 0.06412 -1.59995 D10 -1.74504 0.00558 0.00000 0.04140 0.04156 -1.70348 D11 1.35152 0.00234 0.00000 0.04314 0.04255 1.39407 D12 1.27055 0.00154 0.00000 0.01992 0.02000 1.29054 D13 1.97848 -0.00335 0.00000 -0.04686 -0.04693 1.93155 D14 -2.16310 -0.00272 0.00000 -0.04673 -0.04669 -2.20979 D15 1.29469 0.00392 0.00000 0.06179 0.06087 1.35556 D16 1.40564 0.00153 0.00000 0.03040 0.03047 1.43611 D17 -1.74459 0.00702 0.00000 0.06517 0.06435 -1.68024 D18 -1.63364 0.00463 0.00000 0.03377 0.03395 -1.59970 D19 -1.92726 -0.00263 0.00000 -0.04723 -0.04675 -1.97401 D20 2.25462 -0.00300 0.00000 -0.05148 -0.05100 2.20362 D21 -1.60432 0.00187 0.00000 0.02796 0.02795 -1.57638 D22 0.06707 0.00091 0.00000 0.01906 0.01880 0.08587 D23 3.10189 -0.00281 0.00000 -0.04089 -0.04080 3.06109 D24 1.50706 0.00045 0.00000 0.01387 0.01380 1.52086 D25 -3.10474 -0.00051 0.00000 0.00497 0.00466 -3.10008 D26 -0.06992 -0.00423 0.00000 -0.05498 -0.05495 -0.12486 D27 1.84970 -0.00468 0.00000 -0.03511 -0.03508 1.81462 D28 0.03391 -0.00071 0.00000 -0.01482 -0.01498 0.01893 D29 -3.08305 -0.00004 0.00000 -0.00723 -0.00729 -3.09034 D30 -1.26147 -0.00326 0.00000 -0.02089 -0.02079 -1.28226 D31 -3.07726 0.00072 0.00000 -0.00059 -0.00069 -3.07795 D32 0.08896 0.00139 0.00000 0.00700 0.00700 0.09596 Item Value Threshold Converged? Maximum Force 0.023784 0.000450 NO RMS Force 0.005121 0.000300 NO Maximum Displacement 0.122106 0.001800 NO RMS Displacement 0.032564 0.001200 NO Predicted change in Energy=-1.399121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008225 0.463977 1.515636 2 1 0 0.003162 0.241976 2.568498 3 6 0 1.163926 0.290872 0.815174 4 1 0 2.041173 -0.132625 1.263240 5 1 0 1.151163 0.453698 -0.238400 6 6 0 -1.202343 0.859435 0.948799 7 1 0 -2.084164 0.917278 1.560632 8 1 0 -1.365944 1.027897 -0.087436 9 6 0 -0.408841 -0.497397 -1.800570 10 1 0 -0.487854 -0.026836 -2.764892 11 6 0 -1.554922 -0.518152 -1.011267 12 1 0 -2.484613 -0.149566 -1.398834 13 1 0 -1.583949 -1.020592 -0.085417 14 6 0 0.806613 -0.980585 -1.425396 15 1 0 1.668108 -0.883688 -2.057906 16 1 0 0.950145 -1.497720 -0.508154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.362445 2.103309 0.000000 4 H 2.133662 2.448982 1.072229 0.000000 5 H 2.093575 3.039969 1.066159 1.841417 0.000000 6 C 1.393975 2.111380 2.437283 3.406384 2.667031 7 H 2.141401 2.414281 3.390896 4.267217 3.730786 8 H 2.185449 3.089678 2.785346 3.844422 2.586179 9 C 3.477846 4.450301 3.152314 3.939868 2.403866 10 H 4.337039 5.362686 3.955526 4.757417 3.049664 11 C 3.129416 3.977454 3.373803 4.272460 2.977367 12 H 3.883918 4.699155 4.290415 5.250683 3.863859 13 H 2.702284 3.340100 3.175189 3.968485 3.110913 14 C 3.372515 4.253397 2.600853 3.077652 1.893369 15 H 4.164326 5.044084 3.144580 3.425388 2.316557 16 H 2.971733 3.659113 2.235165 2.488305 1.980204 6 7 8 9 10 6 C 0.000000 7 H 1.074846 0.000000 8 H 1.062511 1.801168 0.000000 9 C 3.166966 4.013190 2.485437 0.000000 10 H 3.884259 4.706348 3.008699 1.075912 0.000000 11 C 2.421552 2.992527 1.810923 1.391738 2.110741 12 H 2.858965 3.171271 2.087488 2.142711 2.422442 13 H 2.179387 2.591338 2.060058 2.143914 3.060811 14 C 3.613638 4.568899 3.247174 1.360718 2.092732 15 H 4.507576 5.515146 4.091745 2.128182 2.425324 16 H 3.508860 4.395352 3.452537 2.125519 3.053557 11 12 13 14 15 11 C 0.000000 12 H 1.072562 0.000000 13 H 1.053797 1.815199 0.000000 14 C 2.441761 3.394623 2.740791 0.000000 15 H 3.408371 4.268302 3.805960 1.073141 0.000000 16 H 2.736428 3.795840 2.613043 1.062715 1.815003 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 1.763486 -0.167549 0.111553 2 1 0 2.653440 -0.230021 0.713142 3 6 0 1.091959 -1.315069 -0.185945 4 1 0 1.378245 -2.263066 0.225171 5 1 0 0.178336 -1.244819 -0.730971 6 6 0 1.344637 1.107818 -0.264173 7 1 0 1.900544 1.968833 0.059731 8 1 0 0.443715 1.327183 -0.782968 9 6 0 -1.682878 0.180652 -0.199477 10 1 0 -2.400035 0.364644 -0.980131 11 6 0 -1.002074 1.283954 0.306649 12 1 0 -1.255045 2.272780 -0.022925 13 1 0 -0.336473 1.202292 1.119542 14 6 0 -1.474320 -1.108501 0.182807 15 1 0 -1.991614 -1.923216 -0.286530 16 1 0 -0.815978 -1.362445 0.977453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8640806 2.8245711 1.8987106 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 220.2470364185 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= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001178 0.001118 -0.002374 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723812. 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) = -231.511356760 A.U. after 14 cycles NFock= 14 Conv=0.73D-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 0.001728118 -0.004065452 -0.004106685 2 1 -0.000016162 -0.000987382 -0.000252718 3 6 -0.005415060 0.006923710 0.003089927 4 1 0.001064950 0.001879016 0.000004342 5 1 0.015029491 0.024918307 0.008989981 6 6 -0.004582444 0.001812942 0.001440863 7 1 -0.000769363 -0.006014632 -0.001063703 8 1 0.013041000 0.037570439 0.001249174 9 6 -0.001341238 -0.004382235 -0.003524486 10 1 0.000915972 0.002275099 0.001048786 11 6 -0.002919957 -0.008948041 0.000403059 12 1 -0.000572279 -0.000845613 0.000528745 13 1 -0.005056682 -0.025012721 -0.000131370 14 6 -0.006977305 -0.010536485 -0.004358379 15 1 -0.000015281 0.002150516 0.000201721 16 1 -0.004113759 -0.016737468 -0.003519258 ------------------------------------------------------------------- Cartesian Forces: Max 0.037570439 RMS 0.009104257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022244776 RMS 0.004380480 Search for a saddle point. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12135 -0.00540 0.00324 0.00615 0.01295 Eigenvalues --- 0.01458 0.01640 0.02065 0.02428 0.02463 Eigenvalues --- 0.02692 0.03204 0.03556 0.03863 0.04494 Eigenvalues --- 0.07241 0.07886 0.08789 0.09512 0.10262 Eigenvalues --- 0.10873 0.12111 0.12813 0.14217 0.15006 Eigenvalues --- 0.15524 0.16200 0.20300 0.30000 0.33799 Eigenvalues --- 0.34550 0.36053 0.38560 0.38982 0.39111 Eigenvalues --- 0.40190 0.40266 0.40312 0.40419 0.44550 Eigenvalues --- 0.46753 0.55318 Eigenvectors required to have negative eigenvalues: R6 R10 A23 A8 R13 1 -0.33900 0.32407 -0.25649 -0.22392 -0.21821 D27 R14 R2 A7 D30 1 -0.21163 0.21063 0.20592 -0.20185 -0.17814 RFO step: Lambda0=2.009798158D-05 Lambda=-3.52226045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03911734 RMS(Int)= 0.00118793 Iteration 2 RMS(Cart)= 0.00188594 RMS(Int)= 0.00030405 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00030404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00004 0.00000 0.00053 0.00053 2.03393 R2 2.57465 -0.00322 0.00000 -0.00694 -0.00664 2.56801 R3 2.63423 0.00063 0.00000 0.00587 0.00579 2.64003 R4 2.02622 0.00013 0.00000 -0.00106 -0.00106 2.02516 R5 2.01475 -0.00134 0.00000 -0.00862 -0.00820 2.00655 R6 3.57795 0.01410 0.00000 0.06725 0.06765 3.64560 R7 3.74204 0.01664 0.00000 0.13370 0.13365 3.87569 R8 2.03116 -0.00030 0.00000 -0.00147 -0.00147 2.02970 R9 2.00785 -0.00014 0.00000 -0.01737 -0.01777 1.99009 R10 3.42215 0.01211 0.00000 0.05664 0.05634 3.47849 R11 3.89294 0.02224 0.00000 0.19342 0.19340 4.08634 R12 2.03318 -0.00001 0.00000 -0.00042 -0.00042 2.03276 R13 2.63000 0.00089 0.00000 0.00272 0.00241 2.63241 R14 2.57138 -0.00076 0.00000 -0.00043 -0.00043 2.57096 R15 2.02685 0.00001 0.00000 -0.00015 -0.00015 2.02670 R16 1.99139 0.00035 0.00000 0.00442 0.00442 1.99581 R17 2.02794 0.00006 0.00000 0.00029 0.00029 2.02823 R18 2.00824 -0.00115 0.00000 0.00120 0.00124 2.00948 A1 2.07240 -0.00106 0.00000 -0.00718 -0.00720 2.06520 A2 2.04017 -0.00055 0.00000 -0.00701 -0.00703 2.03314 A3 2.16958 0.00163 0.00000 0.01398 0.01402 2.18360 A4 2.12862 0.00061 0.00000 0.00915 0.00889 2.13752 A5 2.06974 -0.00094 0.00000 -0.01190 -0.01133 2.05840 A6 2.07495 -0.00004 0.00000 0.00320 0.00290 2.07785 A7 2.10135 -0.00369 0.00000 -0.06386 -0.06364 2.03770 A8 1.55613 -0.00080 0.00000 -0.04525 -0.04503 1.51110 A9 2.09010 -0.00009 0.00000 -0.00042 -0.00017 2.08992 A10 2.18374 0.00004 0.00000 0.00761 0.00680 2.19053 A11 2.00457 -0.00010 0.00000 -0.00483 -0.00457 2.00000 A12 1.95869 -0.00630 0.00000 -0.09598 -0.09657 1.86212 A13 1.42799 -0.00330 0.00000 -0.07124 -0.07133 1.35666 A14 2.04245 0.00053 0.00000 0.00528 0.00548 2.04793 A15 2.05785 -0.00009 0.00000 0.00411 0.00431 2.06216 A16 2.18207 -0.00047 0.00000 -0.00969 -0.01013 2.17195 A17 1.76262 -0.00416 0.00000 -0.04735 -0.04874 1.71388 A18 1.55220 0.00037 0.00000 -0.00990 -0.00994 1.54226 A19 2.09872 -0.00026 0.00000 -0.00704 -0.00714 2.09158 A20 2.12712 -0.00007 0.00000 0.00369 0.00360 2.13073 A21 2.04592 -0.00011 0.00000 -0.00033 -0.00045 2.04547 A22 1.63725 0.00171 0.00000 0.01730 0.01775 1.65500 A23 1.72644 -0.00363 0.00000 -0.04833 -0.04837 1.67808 A24 2.12059 0.00008 0.00000 0.00137 0.00130 2.12188 A25 2.13107 -0.00027 0.00000 -0.00222 -0.00237 2.12869 A26 2.03111 0.00016 0.00000 0.00052 0.00068 2.03180 D1 0.08748 0.00053 0.00000 -0.00560 -0.00570 0.08177 D2 3.07673 -0.00230 0.00000 -0.00191 -0.00192 3.07482 D3 -3.00341 0.00020 0.00000 -0.00047 -0.00060 -3.00401 D4 -0.01415 -0.00263 0.00000 0.00322 0.00319 -0.01096 D5 -0.01333 -0.00087 0.00000 0.01084 0.01076 -0.00257 D6 -3.04434 0.00084 0.00000 -0.01594 -0.01598 -3.06032 D7 3.07841 -0.00056 0.00000 0.00577 0.00572 3.08413 D8 0.04740 0.00115 0.00000 -0.02100 -0.02102 0.02638 D9 -1.59995 0.00504 0.00000 0.04423 0.04420 -1.55575 D10 -1.70348 0.00475 0.00000 0.03651 0.03618 -1.66730 D11 1.39407 0.00236 0.00000 0.04840 0.04844 1.44252 D12 1.29054 0.00207 0.00000 0.04067 0.04042 1.33096 D13 1.93155 -0.00219 0.00000 -0.02772 -0.02735 1.90420 D14 -2.20979 -0.00236 0.00000 -0.03104 -0.03081 -2.24060 D15 1.35556 0.00390 0.00000 0.05705 0.05686 1.41242 D16 1.43611 0.00265 0.00000 0.04290 0.04282 1.47893 D17 -1.68024 0.00554 0.00000 0.03124 0.03112 -1.64912 D18 -1.59970 0.00429 0.00000 0.01709 0.01708 -1.58261 D19 -1.97401 -0.00266 0.00000 -0.03914 -0.03793 -2.01194 D20 2.20362 -0.00209 0.00000 -0.02540 -0.02538 2.17825 D21 -1.57638 0.00289 0.00000 0.04526 0.04530 -1.53108 D22 0.08587 0.00076 0.00000 0.00322 0.00327 0.08915 D23 3.06109 -0.00246 0.00000 -0.02343 -0.02340 3.03768 D24 1.52086 0.00193 0.00000 0.03713 0.03709 1.55795 D25 -3.10008 -0.00021 0.00000 -0.00491 -0.00494 -3.10501 D26 -0.12486 -0.00342 0.00000 -0.03155 -0.03161 -0.15648 D27 1.81462 -0.00368 0.00000 -0.04856 -0.04839 1.76623 D28 0.01893 -0.00048 0.00000 -0.00241 -0.00245 0.01648 D29 -3.09034 0.00058 0.00000 0.01016 0.01016 -3.08019 D30 -1.28226 -0.00273 0.00000 -0.04039 -0.04014 -1.32240 D31 -3.07795 0.00048 0.00000 0.00576 0.00579 -3.07215 D32 0.09596 0.00153 0.00000 0.01833 0.01840 0.11437 Item Value Threshold Converged? Maximum Force 0.022245 0.000450 NO RMS Force 0.004380 0.000300 NO Maximum Displacement 0.116253 0.001800 NO RMS Displacement 0.040276 0.001200 NO Predicted change in Energy=-1.194921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013183 0.450167 1.479261 2 1 0 -0.019372 0.188542 2.522778 3 6 0 1.188626 0.301828 0.813662 4 1 0 2.056614 -0.131949 1.268536 5 1 0 1.198683 0.502484 -0.228976 6 6 0 -1.190962 0.860452 0.901831 7 1 0 -2.082856 0.897891 1.499114 8 1 0 -1.336596 1.081131 -0.117546 9 6 0 -0.423358 -0.491996 -1.776264 10 1 0 -0.503691 -0.006156 -2.732617 11 6 0 -1.565488 -0.529070 -0.979618 12 1 0 -2.495540 -0.156841 -1.362596 13 1 0 -1.597844 -1.064906 -0.070082 14 6 0 0.792217 -0.974563 -1.401500 15 1 0 1.657316 -0.865874 -2.027396 16 1 0 0.928952 -1.513168 -0.494877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076307 0.000000 3 C 1.358930 2.095990 0.000000 4 H 2.135152 2.446540 1.071670 0.000000 5 H 2.079956 3.025619 1.061819 1.838775 0.000000 6 C 1.397041 2.109871 2.445869 3.415565 2.667821 7 H 2.143416 2.410193 3.395251 4.271879 3.729764 8 H 2.183989 3.082711 2.802001 3.860914 2.602861 9 C 3.417116 4.371282 3.152201 3.943438 2.452368 10 H 4.267939 5.281255 3.941433 4.751864 3.070018 11 C 3.081751 3.895153 3.389896 4.281533 3.044373 12 H 3.839049 4.620263 4.303436 5.257907 3.920088 13 H 2.700244 3.284148 3.226978 4.002171 3.209754 14 C 3.306892 4.172703 2.587134 3.072099 1.929169 15 H 4.090450 4.962577 3.107220 3.400185 2.305876 16 H 2.930962 3.591849 2.252536 2.507791 2.050929 6 7 8 9 10 6 C 0.000000 7 H 1.074068 0.000000 8 H 1.053109 1.789992 0.000000 9 C 3.096858 3.926044 2.461723 0.000000 10 H 3.799022 4.606366 2.952037 1.075688 0.000000 11 C 2.368732 2.906544 1.840735 1.393011 2.115150 12 H 2.804361 3.077686 2.103777 2.139483 2.422215 13 H 2.194805 2.559333 2.162401 2.149116 3.067118 14 C 3.550439 4.492849 3.225873 1.360493 2.095009 15 H 4.435455 5.434706 4.049921 2.128863 2.430309 16 H 3.475472 4.342833 3.464892 2.124497 3.054674 11 12 13 14 15 11 C 0.000000 12 H 1.072485 0.000000 13 H 1.056135 1.816874 0.000000 14 C 2.436231 3.388145 2.737377 0.000000 15 H 3.405546 4.265079 3.803520 1.073292 0.000000 16 H 2.725005 3.784139 2.601171 1.063371 1.816073 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 1.729258 -0.117429 0.121741 2 1 0 2.591220 -0.128101 0.766213 3 6 0 1.139811 -1.302457 -0.186400 4 1 0 1.455386 -2.231358 0.244915 5 1 0 0.254035 -1.280194 -0.771518 6 6 0 1.268482 1.138158 -0.281884 7 1 0 1.772458 2.024534 0.055708 8 1 0 0.401017 1.317283 -0.851495 9 6 0 -1.662421 0.140990 -0.204473 10 1 0 -2.366858 0.301931 -1.001324 11 6 0 -1.019881 1.261396 0.317364 12 1 0 -1.296667 2.240931 -0.020459 13 1 0 -0.385351 1.202653 1.159589 14 6 0 -1.415282 -1.138892 0.185095 15 1 0 -1.892215 -1.973619 -0.292107 16 1 0 -0.772826 -1.364654 1.001821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8147312 2.9113703 1.9401303 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 221.0935927293 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= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.002086 0.000747 -0.014996 Ang= 1.74 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=4723828. 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) = -231.523089019 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 0.003605617 -0.003443194 0.000275674 2 1 -0.000314911 -0.000681173 -0.000014188 3 6 -0.008654458 0.005411464 0.001626659 4 1 0.000820591 0.001816793 0.000685857 5 1 0.015644192 0.023667590 0.005167254 6 6 -0.006105450 -0.005454336 -0.000514392 7 1 -0.000438434 -0.004597510 -0.000327637 8 1 0.012616133 0.039931172 -0.003185099 9 6 0.004853525 -0.006724905 -0.002366532 10 1 0.000775416 0.002472488 0.001185226 11 6 -0.004469446 -0.005742128 0.007826332 12 1 -0.001005124 -0.001134415 0.000944165 13 1 -0.004591400 -0.023448350 -0.002511077 14 6 -0.008966754 -0.009249196 -0.005366803 15 1 -0.000242409 0.001574623 -0.000035645 16 1 -0.003527090 -0.014398922 -0.003389794 ------------------------------------------------------------------- Cartesian Forces: Max 0.039931172 RMS 0.009158962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021025995 RMS 0.004267600 Search for a saddle point. Step number 9 out of a maximum of 86 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 --- -0.12112 -0.00425 0.00369 0.00617 0.01295 Eigenvalues --- 0.01442 0.01638 0.02041 0.02414 0.02509 Eigenvalues --- 0.02698 0.03241 0.03482 0.03844 0.04378 Eigenvalues --- 0.07223 0.07798 0.08730 0.09459 0.10212 Eigenvalues --- 0.10822 0.12100 0.12812 0.14336 0.15081 Eigenvalues --- 0.15503 0.16245 0.20275 0.29939 0.33731 Eigenvalues --- 0.34489 0.36007 0.38577 0.38988 0.39112 Eigenvalues --- 0.40189 0.40266 0.40312 0.40417 0.44554 Eigenvalues --- 0.46714 0.55302 Eigenvectors required to have negative eigenvalues: R6 R10 A23 R13 R14 1 -0.35391 0.30259 -0.24469 -0.21825 0.20929 R2 A8 D27 A7 A12 1 0.20659 -0.20016 -0.19776 -0.17666 0.16952 RFO step: Lambda0=7.826123494D-04 Lambda=-3.45904431D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.03686815 RMS(Int)= 0.00129582 Iteration 2 RMS(Cart)= 0.00188891 RMS(Int)= 0.00042658 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00042658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03393 0.00016 0.00000 0.00012 0.00012 2.03405 R2 2.56801 -0.00275 0.00000 0.00968 0.00995 2.57796 R3 2.64003 0.00129 0.00000 -0.00467 -0.00475 2.63527 R4 2.02516 0.00022 0.00000 -0.00002 -0.00002 2.02514 R5 2.00655 0.00103 0.00000 0.00254 0.00293 2.00948 R6 3.64560 0.01267 0.00000 0.04479 0.04572 3.69132 R7 3.87569 0.01518 0.00000 0.14237 0.14223 4.01792 R8 2.02970 0.00002 0.00000 -0.00019 -0.00019 2.02951 R9 1.99009 0.00150 0.00000 -0.00834 -0.00871 1.98138 R10 3.47849 0.00929 0.00000 0.07740 0.07681 3.55530 R11 4.08634 0.02103 0.00000 0.17911 0.17889 4.26524 R12 2.03276 0.00001 0.00000 0.00006 0.00006 2.03281 R13 2.63241 0.00413 0.00000 -0.00476 -0.00501 2.62740 R14 2.57096 -0.00450 0.00000 0.00517 0.00515 2.57611 R15 2.02670 0.00014 0.00000 0.00019 0.00019 2.02689 R16 1.99581 -0.00256 0.00000 -0.01237 -0.01233 1.98347 R17 2.02823 -0.00002 0.00000 -0.00053 -0.00053 2.02770 R18 2.00948 -0.00197 0.00000 0.00083 0.00097 2.01045 A1 2.06520 0.00041 0.00000 -0.00786 -0.00800 2.05719 A2 2.03314 0.00021 0.00000 0.00171 0.00161 2.03475 A3 2.18360 -0.00060 0.00000 0.00644 0.00667 2.19026 A4 2.13752 -0.00116 0.00000 -0.00798 -0.00826 2.12926 A5 2.05840 0.00161 0.00000 0.01573 0.01648 2.07488 A6 2.07785 -0.00075 0.00000 -0.00785 -0.00830 2.06955 A7 2.03770 -0.00512 0.00000 -0.08326 -0.08305 1.95465 A8 1.51110 -0.00219 0.00000 -0.06398 -0.06330 1.44780 A9 2.08992 -0.00063 0.00000 -0.00734 -0.00731 2.08261 A10 2.19053 -0.00009 0.00000 -0.00685 -0.00748 2.18305 A11 2.00000 0.00072 0.00000 0.01663 0.01670 2.01669 A12 1.86212 -0.00946 0.00000 -0.09421 -0.09476 1.76736 A13 1.35666 -0.00585 0.00000 -0.06665 -0.06714 1.28952 A14 2.04793 -0.00034 0.00000 0.00714 0.00723 2.05516 A15 2.06216 -0.00058 0.00000 0.00056 0.00062 2.06278 A16 2.17195 0.00088 0.00000 -0.00839 -0.00865 2.16330 A17 1.71388 -0.00341 0.00000 -0.02930 -0.03070 1.68318 A18 1.54226 -0.00062 0.00000 -0.00226 -0.00168 1.54058 A19 2.09158 0.00027 0.00000 0.00395 0.00389 2.09546 A20 2.13073 -0.00114 0.00000 -0.01060 -0.01093 2.11979 A21 2.04547 0.00007 0.00000 -0.00030 -0.00068 2.04479 A22 1.65500 -0.00020 0.00000 0.01270 0.01399 1.66899 A23 1.67808 -0.00210 0.00000 -0.04998 -0.05067 1.62741 A24 2.12188 0.00049 0.00000 0.00521 0.00508 2.12696 A25 2.12869 -0.00022 0.00000 -0.00184 -0.00229 2.12641 A26 2.03180 -0.00030 0.00000 -0.00420 -0.00385 2.02794 D1 0.08177 -0.00002 0.00000 0.00293 0.00248 0.08425 D2 3.07482 -0.00239 0.00000 0.00151 0.00120 3.07602 D3 -3.00401 -0.00051 0.00000 -0.00343 -0.00400 -3.00801 D4 -0.01096 -0.00287 0.00000 -0.00485 -0.00527 -0.01624 D5 -0.00257 -0.00058 0.00000 0.01873 0.01823 0.01566 D6 -3.06032 -0.00054 0.00000 -0.01954 -0.01981 -3.08013 D7 3.08413 -0.00010 0.00000 0.02470 0.02435 3.10848 D8 0.02638 -0.00006 0.00000 -0.01356 -0.01369 0.01269 D9 -1.55575 0.00448 0.00000 0.04134 0.04084 -1.51491 D10 -1.66730 0.00349 0.00000 0.03028 0.02949 -1.63782 D11 1.44252 0.00215 0.00000 0.03987 0.03952 1.48203 D12 1.33096 0.00116 0.00000 0.02881 0.02817 1.35913 D13 1.90420 -0.00312 0.00000 -0.03074 -0.03038 1.87382 D14 -2.24060 -0.00301 0.00000 -0.03156 -0.03118 -2.27178 D15 1.41242 0.00464 0.00000 0.04180 0.04136 1.45378 D16 1.47893 0.00289 0.00000 0.02299 0.02297 1.50190 D17 -1.64912 0.00474 0.00000 0.00623 0.00557 -1.64355 D18 -1.58261 0.00298 0.00000 -0.01259 -0.01282 -1.59543 D19 -2.01194 -0.00282 0.00000 -0.03158 -0.03107 -2.04301 D20 2.17825 -0.00283 0.00000 -0.03378 -0.03354 2.14471 D21 -1.53108 0.00402 0.00000 0.03632 0.03628 -1.49479 D22 0.08915 0.00136 0.00000 0.01733 0.01706 0.10620 D23 3.03768 -0.00358 0.00000 -0.02573 -0.02591 3.01178 D24 1.55795 0.00309 0.00000 0.02050 0.02046 1.57841 D25 -3.10501 0.00043 0.00000 0.00151 0.00123 -3.10378 D26 -0.15648 -0.00452 0.00000 -0.04156 -0.04174 -0.19821 D27 1.76623 -0.00296 0.00000 -0.05364 -0.05397 1.71226 D28 0.01648 -0.00043 0.00000 -0.00330 -0.00355 0.01292 D29 -3.08019 0.00009 0.00000 0.01963 0.01973 -3.06046 D30 -1.32240 -0.00203 0.00000 -0.03788 -0.03826 -1.36066 D31 -3.07215 0.00050 0.00000 0.01246 0.01216 -3.06000 D32 0.11437 0.00102 0.00000 0.03539 0.03544 0.14981 Item Value Threshold Converged? Maximum Force 0.021026 0.000450 NO RMS Force 0.004268 0.000300 NO Maximum Displacement 0.122252 0.001800 NO RMS Displacement 0.037856 0.001200 NO Predicted change in Energy=-1.123338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004336 0.430973 1.442892 2 1 0 -0.039338 0.123849 2.473592 3 6 0 1.198159 0.315022 0.792988 4 1 0 2.053783 -0.137070 1.253395 5 1 0 1.245346 0.556507 -0.241524 6 6 0 -1.190671 0.864928 0.869878 7 1 0 -2.082368 0.889397 1.467946 8 1 0 -1.311611 1.142996 -0.133817 9 6 0 -0.433277 -0.491006 -1.751836 10 1 0 -0.509867 0.002883 -2.704400 11 6 0 -1.568902 -0.532130 -0.950736 12 1 0 -2.505225 -0.168479 -1.326893 13 1 0 -1.594498 -1.095225 -0.065328 14 6 0 0.784969 -0.969500 -1.370676 15 1 0 1.656459 -0.854787 -1.986064 16 1 0 0.912589 -1.530385 -0.475709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076371 0.000000 3 C 1.364197 2.095800 0.000000 4 H 2.135138 2.436825 1.071660 0.000000 5 H 2.095978 3.034710 1.063370 1.835594 0.000000 6 C 1.394527 2.108712 2.452512 3.417246 2.695277 7 H 2.136614 2.402366 3.398137 4.267015 3.755900 8 H 2.173639 3.075048 2.800616 3.858601 2.625566 9 C 3.353780 4.288063 3.128481 3.916907 2.489197 10 H 4.200917 5.200734 3.904677 4.717630 3.074578 11 C 3.021937 3.807348 3.378589 4.258887 3.099694 12 H 3.785360 4.539796 4.294499 5.238648 3.971198 13 H 2.675869 3.217262 3.244138 3.995878 3.289981 14 C 3.238345 4.080845 2.549934 3.031267 1.953364 15 H 4.017515 4.870522 3.049855 3.341718 2.281268 16 H 2.890134 3.512980 2.257580 2.496688 2.126192 6 7 8 9 10 6 C 0.000000 7 H 1.073969 0.000000 8 H 1.048499 1.795557 0.000000 9 C 3.047226 3.871952 2.461589 0.000000 10 H 3.739262 4.546113 2.924132 1.075719 0.000000 11 C 2.325826 2.852089 1.881384 1.390358 2.117341 12 H 2.760758 3.018118 2.137314 2.139525 2.430709 13 H 2.209046 2.554931 2.257066 2.134906 3.057281 14 C 3.505476 4.442398 3.223059 1.363218 2.097844 15 H 4.384059 5.380631 4.028821 2.134056 2.438150 16 H 3.460033 4.313109 3.494413 2.126068 3.056364 11 12 13 14 15 11 C 0.000000 12 H 1.072584 0.000000 13 H 1.049609 1.811030 0.000000 14 C 2.430710 3.386581 2.716910 0.000000 15 H 3.402787 4.269091 3.783617 1.073013 0.000000 16 H 2.716609 3.776342 2.577452 1.063882 1.814097 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 1.688642 -0.096007 0.137893 2 1 0 2.516391 -0.092374 0.825929 3 6 0 1.141992 -1.300550 -0.195694 4 1 0 1.461611 -2.215421 0.261813 5 1 0 0.285912 -1.319115 -0.826202 6 6 0 1.231169 1.148345 -0.294556 7 1 0 1.719390 2.038776 0.054989 8 1 0 0.403940 1.302113 -0.920174 9 6 0 -1.639790 0.130877 -0.205477 10 1 0 -2.333847 0.279224 -1.013840 11 6 0 -1.009372 1.252849 0.320684 12 1 0 -1.291750 2.232942 -0.011159 13 1 0 -0.411809 1.192161 1.181448 14 6 0 -1.374081 -1.146725 0.188853 15 1 0 -1.826633 -1.993279 -0.290625 16 1 0 -0.754565 -1.357763 1.027607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7789597 3.0073943 1.9866212 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 222.0649462234 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001259 0.000852 -0.004909 Ang= 0.59 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=4723855. 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) = -231.534059196 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.011928840 -0.001262891 -0.000860306 2 1 -0.000460037 -0.000712137 -0.000064935 3 6 -0.013324624 0.003176405 0.001383368 4 1 0.001005608 0.001754643 0.000907793 5 1 0.013610837 0.023471053 0.006953329 6 6 -0.007270281 -0.011101938 -0.003698288 7 1 -0.000827382 -0.003181031 -0.001568411 8 1 0.011123874 0.041027278 -0.003388500 9 6 0.010790687 -0.006606773 -0.002887578 10 1 0.000681772 0.002741711 0.001364996 11 6 -0.006284415 -0.002245850 0.008225057 12 1 -0.000725333 -0.001060192 0.000791083 13 1 -0.005287441 -0.025415912 0.001800937 14 6 -0.011176382 -0.009021667 -0.004679739 15 1 -0.000524678 0.001371846 -0.000822180 16 1 -0.003261044 -0.012934545 -0.003456625 ------------------------------------------------------------------- Cartesian Forces: Max 0.041027278 RMS 0.009721806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021577802 RMS 0.004478683 Search for a saddle point. Step number 10 out of a maximum of 86 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 --- -0.11988 -0.00221 0.00346 0.00629 0.01302 Eigenvalues --- 0.01457 0.01636 0.02081 0.02405 0.02508 Eigenvalues --- 0.02703 0.03162 0.03480 0.03820 0.04526 Eigenvalues --- 0.07281 0.07726 0.08684 0.09383 0.10205 Eigenvalues --- 0.10794 0.12086 0.12803 0.14285 0.15057 Eigenvalues --- 0.15474 0.16178 0.20255 0.30113 0.33638 Eigenvalues --- 0.34391 0.35895 0.38583 0.38987 0.39113 Eigenvalues --- 0.40188 0.40266 0.40314 0.40416 0.44517 Eigenvalues --- 0.46663 0.55309 Eigenvectors required to have negative eigenvalues: R6 R10 R11 A12 A23 1 -0.37293 0.25069 -0.24918 0.23429 -0.21409 R13 R14 A13 R2 D15 1 -0.21367 0.20279 0.20238 0.20037 -0.17918 RFO step: Lambda0=4.163040175D-03 Lambda=-2.96003574D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.04314297 RMS(Int)= 0.00121839 Iteration 2 RMS(Cart)= 0.00157451 RMS(Int)= 0.00049193 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00049192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 0.00016 0.00000 0.00064 0.00064 2.03469 R2 2.57796 -0.00840 0.00000 0.01169 0.01192 2.58988 R3 2.63527 0.00387 0.00000 -0.01214 -0.01213 2.62315 R4 2.02514 0.00045 0.00000 -0.00084 -0.00084 2.02431 R5 2.00948 -0.00102 0.00000 -0.00639 -0.00615 2.00333 R6 3.69132 0.01227 0.00000 -0.00175 -0.00066 3.69066 R7 4.01792 0.01401 0.00000 0.15234 0.15192 4.16984 R8 2.02951 -0.00026 0.00000 -0.00104 -0.00104 2.02847 R9 1.98138 0.00007 0.00000 -0.01039 -0.01061 1.97077 R10 3.55530 0.00606 0.00000 0.09928 0.09865 3.65395 R11 4.26524 0.02158 0.00000 0.14545 0.14535 4.41059 R12 2.03281 0.00000 0.00000 -0.00045 -0.00045 2.03237 R13 2.62740 0.00685 0.00000 -0.01627 -0.01647 2.61092 R14 2.57611 -0.00779 0.00000 0.01578 0.01571 2.59182 R15 2.02689 0.00000 0.00000 0.00047 0.00047 2.02736 R16 1.98347 0.00140 0.00000 -0.00146 -0.00154 1.98193 R17 2.02770 0.00019 0.00000 -0.00047 -0.00047 2.02723 R18 2.01045 -0.00255 0.00000 0.00071 0.00103 2.01148 A1 2.05719 0.00066 0.00000 -0.01558 -0.01585 2.04135 A2 2.03475 0.00016 0.00000 -0.00032 -0.00057 2.03419 A3 2.19026 -0.00081 0.00000 0.01601 0.01653 2.20680 A4 2.12926 -0.00098 0.00000 0.00000 -0.00033 2.12893 A5 2.07488 0.00146 0.00000 0.00953 0.01028 2.08516 A6 2.06955 -0.00064 0.00000 -0.00750 -0.00800 2.06155 A7 1.95465 -0.00539 0.00000 -0.10164 -0.10163 1.85302 A8 1.44780 -0.00249 0.00000 -0.08475 -0.08340 1.36439 A9 2.08261 0.00078 0.00000 -0.00292 -0.00321 2.07940 A10 2.18305 -0.00003 0.00000 -0.00669 -0.00691 2.17614 A11 2.01669 -0.00070 0.00000 0.01123 0.01094 2.02764 A12 1.76736 -0.01120 0.00000 -0.07377 -0.07416 1.69320 A13 1.28952 -0.00847 0.00000 -0.05388 -0.05469 1.23483 A14 2.05516 -0.00074 0.00000 0.01407 0.01405 2.06921 A15 2.06278 -0.00059 0.00000 0.00103 0.00095 2.06373 A16 2.16330 0.00129 0.00000 -0.01617 -0.01621 2.14709 A17 1.68318 -0.00453 0.00000 -0.03166 -0.03234 1.65084 A18 1.54058 -0.00077 0.00000 -0.00617 -0.00573 1.53485 A19 2.09546 0.00009 0.00000 0.00259 0.00250 2.09796 A20 2.11979 -0.00084 0.00000 -0.00400 -0.00388 2.11592 A21 2.04479 -0.00016 0.00000 0.00220 0.00218 2.04696 A22 1.66899 -0.00066 0.00000 0.02212 0.02317 1.69216 A23 1.62741 -0.00112 0.00000 -0.07648 -0.07730 1.55012 A24 2.12696 -0.00028 0.00000 0.00413 0.00396 2.13092 A25 2.12641 0.00030 0.00000 -0.00532 -0.00630 2.12011 A26 2.02794 -0.00006 0.00000 -0.00077 -0.00018 2.02777 D1 0.08425 -0.00041 0.00000 0.00096 0.00050 0.08475 D2 3.07602 -0.00174 0.00000 0.01626 0.01611 3.09213 D3 -3.00801 -0.00067 0.00000 -0.00187 -0.00254 -3.01055 D4 -0.01624 -0.00200 0.00000 0.01342 0.01306 -0.00317 D5 0.01566 0.00023 0.00000 0.03132 0.03092 0.04658 D6 -3.08013 -0.00095 0.00000 -0.01353 -0.01375 -3.09388 D7 3.10848 0.00051 0.00000 0.03373 0.03357 -3.14114 D8 0.01269 -0.00068 0.00000 -0.01112 -0.01110 0.00159 D9 -1.51491 0.00322 0.00000 0.01740 0.01731 -1.49760 D10 -1.63782 0.00228 0.00000 0.01987 0.01834 -1.61948 D11 1.48203 0.00189 0.00000 0.03275 0.03291 1.51494 D12 1.35913 0.00096 0.00000 0.03522 0.03393 1.39306 D13 1.87382 -0.00249 0.00000 -0.00195 -0.00106 1.87276 D14 -2.27178 -0.00304 0.00000 -0.00658 -0.00592 -2.27770 D15 1.45378 0.00543 0.00000 0.02187 0.02169 1.47547 D16 1.50190 0.00424 0.00000 0.01709 0.01697 1.51887 D17 -1.64355 0.00425 0.00000 -0.02115 -0.02147 -1.66501 D18 -1.59543 0.00306 0.00000 -0.02593 -0.02619 -1.62161 D19 -2.04301 -0.00234 0.00000 -0.00426 -0.00391 -2.04692 D20 2.14471 -0.00221 0.00000 -0.00521 -0.00532 2.13939 D21 -1.49479 0.00488 0.00000 0.02562 0.02536 -1.46943 D22 0.10620 0.00136 0.00000 0.00035 0.00015 0.10635 D23 3.01178 -0.00322 0.00000 0.00469 0.00451 3.01629 D24 1.57841 0.00405 0.00000 0.00699 0.00675 1.58515 D25 -3.10378 0.00053 0.00000 -0.01828 -0.01847 -3.12225 D26 -0.19821 -0.00405 0.00000 -0.01395 -0.01411 -0.21232 D27 1.71226 -0.00228 0.00000 -0.07611 -0.07678 1.63547 D28 0.01292 -0.00046 0.00000 0.00009 -0.00016 0.01276 D29 -3.06046 0.00016 0.00000 0.03571 0.03599 -3.02447 D30 -1.36066 -0.00144 0.00000 -0.05787 -0.05870 -1.41937 D31 -3.06000 0.00037 0.00000 0.01833 0.01792 -3.04208 D32 0.14981 0.00100 0.00000 0.05395 0.05407 0.20388 Item Value Threshold Converged? Maximum Force 0.021578 0.000450 NO RMS Force 0.004479 0.000300 NO Maximum Displacement 0.160258 0.001800 NO RMS Displacement 0.043991 0.001200 NO Predicted change in Energy=-8.650040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000457 0.411656 1.393462 2 1 0 -0.042094 0.061814 2.410863 3 6 0 1.209322 0.318711 0.754487 4 1 0 2.057202 -0.151378 1.210143 5 1 0 1.285618 0.609446 -0.262127 6 6 0 -1.190338 0.865442 0.843066 7 1 0 -2.072781 0.889456 1.453761 8 1 0 -1.302645 1.192876 -0.140695 9 6 0 -0.445098 -0.487668 -1.726673 10 1 0 -0.503967 0.016676 -2.674742 11 6 0 -1.578336 -0.546741 -0.938503 12 1 0 -2.515784 -0.183565 -1.313024 13 1 0 -1.601081 -1.120574 -0.060914 14 6 0 0.776869 -0.954903 -1.314859 15 1 0 1.665216 -0.821491 -1.901259 16 1 0 0.877323 -1.551786 -0.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076710 0.000000 3 C 1.370505 2.091799 0.000000 4 H 2.140283 2.427802 1.071217 0.000000 5 H 2.105168 3.034402 1.060118 1.828051 0.000000 6 C 1.388110 2.102919 2.462748 3.422745 2.723480 7 H 2.128437 2.392639 3.403959 4.266080 3.781735 8 H 2.159171 3.062473 2.806331 3.862687 2.655982 9 C 3.277582 4.193274 3.089257 3.872916 2.518717 10 H 4.118342 5.106735 3.845282 4.656196 3.061814 11 C 2.974756 3.734786 3.374353 4.241477 3.161722 12 H 3.743103 4.477352 4.289906 5.222988 4.022923 13 H 2.651011 3.152485 3.261102 3.992237 3.371422 14 C 3.131342 3.947838 2.468056 2.942879 1.953013 15 H 3.891948 4.721179 2.925899 3.206793 2.208717 16 H 2.825407 3.401812 2.243669 2.464515 2.206584 6 7 8 9 10 6 C 0.000000 7 H 1.073420 0.000000 8 H 1.042886 1.796514 0.000000 9 C 2.998308 3.828966 2.464739 0.000000 10 H 3.683271 4.501939 2.905637 1.075483 0.000000 11 C 2.306250 2.833736 1.933589 1.381641 2.118073 12 H 2.739698 3.000454 2.177303 2.133383 2.437576 13 H 2.220394 2.560656 2.333983 2.124058 3.054357 14 C 3.440959 4.380344 3.211852 1.371532 2.105656 15 H 4.304794 5.306234 3.995680 2.143675 2.450746 16 H 3.429666 4.271576 3.517752 2.130384 3.060285 11 12 13 14 15 11 C 0.000000 12 H 1.072833 0.000000 13 H 1.048792 1.811752 0.000000 14 C 2.419758 3.381793 2.693413 0.000000 15 H 3.394557 4.270097 3.760986 1.072764 0.000000 16 H 2.699927 3.761468 2.543932 1.064428 1.814249 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 1.639288 -0.050865 0.149283 2 1 0 2.432660 -0.029484 0.876888 3 6 0 1.150298 -1.282368 -0.200819 4 1 0 1.480086 -2.181238 0.279575 5 1 0 0.338618 -1.347528 -0.879628 6 6 0 1.178826 1.178098 -0.302907 7 1 0 1.651149 2.075209 0.049703 8 1 0 0.390707 1.306274 -0.973766 9 6 0 -1.615232 0.094314 -0.210678 10 1 0 -2.296758 0.203346 -1.035479 11 6 0 -1.039656 1.230352 0.325104 12 1 0 -1.345997 2.201378 -0.012883 13 1 0 -0.458392 1.186055 1.196961 14 6 0 -1.283550 -1.173508 0.193940 15 1 0 -1.672427 -2.047037 -0.292418 16 1 0 -0.699490 -1.343115 1.067504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7387405 3.1358079 2.0454063 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 223.3979576494 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= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.001783 0.001312 -0.013880 Ang= 1.61 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=4723957. 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) = -231.542263802 A.U. after 14 cycles NFock= 14 Conv=0.99D-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 0.015346974 0.000790383 0.002641651 2 1 -0.000945773 -0.000679265 0.000053616 3 6 -0.016993624 0.000649725 -0.001424744 4 1 0.000799371 0.001332231 0.001553255 5 1 0.013120948 0.026077902 0.005669310 6 6 -0.005264724 -0.013552927 -0.002441158 7 1 -0.001344350 -0.002625215 -0.001878657 8 1 0.009416335 0.040731537 -0.005479086 9 6 0.017092775 -0.007796693 -0.001885455 10 1 0.000330522 0.003166705 0.001669768 11 6 -0.008624133 -0.000919194 0.007565488 12 1 -0.000750539 -0.001234539 0.001101846 13 1 -0.005662402 -0.024773620 0.002328646 14 6 -0.012948288 -0.008892310 -0.003089731 15 1 -0.000871389 0.000411650 -0.001602271 16 1 -0.002701704 -0.012686370 -0.004782479 ------------------------------------------------------------------- Cartesian Forces: Max 0.040731537 RMS 0.010246483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020950576 RMS 0.004681562 Search for a saddle point. Step number 11 out of a maximum of 86 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 --- -0.11258 -0.00133 0.00351 0.00686 0.01283 Eigenvalues --- 0.01430 0.01634 0.02075 0.02403 0.02501 Eigenvalues --- 0.02793 0.03209 0.03460 0.03893 0.04466 Eigenvalues --- 0.07294 0.07633 0.08629 0.09296 0.10157 Eigenvalues --- 0.10717 0.12080 0.12807 0.14252 0.15041 Eigenvalues --- 0.15435 0.16224 0.20235 0.30190 0.33563 Eigenvalues --- 0.34248 0.35879 0.38625 0.38999 0.39115 Eigenvalues --- 0.40190 0.40265 0.40314 0.40413 0.44491 Eigenvalues --- 0.46569 0.55307 Eigenvectors required to have negative eigenvalues: R6 R11 A12 A13 R13 1 -0.37116 -0.34768 0.28773 0.23996 -0.20232 D15 R10 R2 R14 D24 1 -0.20075 0.19316 0.19211 0.19063 -0.17427 RFO step: Lambda0=7.546852016D-03 Lambda=-2.41563051D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.04479485 RMS(Int)= 0.00130625 Iteration 2 RMS(Cart)= 0.00154047 RMS(Int)= 0.00059386 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00059386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03469 0.00031 0.00000 0.00029 0.00029 2.03498 R2 2.58988 -0.00957 0.00000 0.02144 0.02175 2.61163 R3 2.62315 0.00404 0.00000 -0.02454 -0.02443 2.59872 R4 2.02431 0.00071 0.00000 0.00020 0.00020 2.02451 R5 2.00333 0.00001 0.00000 -0.00643 -0.00620 1.99713 R6 3.69066 0.01216 0.00000 -0.00919 -0.00747 3.68319 R7 4.16984 0.01457 0.00000 0.17812 0.17706 4.34690 R8 2.02847 -0.00002 0.00000 0.00012 0.00012 2.02859 R9 1.97077 0.00313 0.00000 0.00548 0.00528 1.97605 R10 3.65395 0.00534 0.00000 0.12739 0.12671 3.78066 R11 4.41059 0.02095 0.00000 0.09616 0.09602 4.50661 R12 2.03237 -0.00001 0.00000 -0.00001 -0.00001 2.03236 R13 2.61092 0.00924 0.00000 -0.02348 -0.02375 2.58717 R14 2.59182 -0.01110 0.00000 0.02113 0.02101 2.61284 R15 2.02736 -0.00015 0.00000 0.00046 0.00046 2.02782 R16 1.98193 0.00195 0.00000 -0.00324 -0.00330 1.97863 R17 2.02723 0.00021 0.00000 -0.00078 -0.00078 2.02645 R18 2.01148 -0.00431 0.00000 -0.00320 -0.00246 2.00902 A1 2.04135 0.00228 0.00000 -0.01193 -0.01220 2.02914 A2 2.03419 0.00078 0.00000 0.00709 0.00685 2.04103 A3 2.20680 -0.00306 0.00000 0.00501 0.00553 2.21233 A4 2.12893 -0.00253 0.00000 -0.01069 -0.01115 2.11777 A5 2.08516 0.00372 0.00000 0.03055 0.03097 2.11613 A6 2.06155 -0.00118 0.00000 -0.01542 -0.01602 2.04553 A7 1.85302 -0.00571 0.00000 -0.11614 -0.11619 1.73683 A8 1.36439 -0.00229 0.00000 -0.09363 -0.09192 1.27248 A9 2.07940 0.00151 0.00000 0.00021 0.00016 2.07956 A10 2.17614 -0.00058 0.00000 -0.01809 -0.01817 2.15797 A11 2.02764 -0.00094 0.00000 0.01790 0.01784 2.04548 A12 1.69320 -0.01063 0.00000 -0.02811 -0.02871 1.66449 A13 1.23483 -0.00812 0.00000 -0.01679 -0.01756 1.21727 A14 2.06921 -0.00185 0.00000 0.00989 0.00998 2.07919 A15 2.06373 -0.00087 0.00000 -0.00414 -0.00413 2.05959 A16 2.14709 0.00267 0.00000 -0.00739 -0.00770 2.13938 A17 1.65084 -0.00457 0.00000 -0.01076 -0.01160 1.63925 A18 1.53485 -0.00082 0.00000 0.00261 0.00319 1.53804 A19 2.09796 0.00063 0.00000 0.01092 0.01098 2.10894 A20 2.11592 -0.00074 0.00000 -0.00616 -0.00623 2.10968 A21 2.04696 -0.00073 0.00000 -0.00037 -0.00055 2.04641 A22 1.69216 -0.00225 0.00000 0.01112 0.01149 1.70365 A23 1.55012 0.00016 0.00000 -0.06503 -0.06591 1.48421 A24 2.13092 -0.00083 0.00000 -0.00123 -0.00167 2.12925 A25 2.12011 0.00100 0.00000 -0.00205 -0.00362 2.11649 A26 2.02777 -0.00028 0.00000 -0.00183 -0.00145 2.02632 D1 0.08475 -0.00114 0.00000 -0.00792 -0.00845 0.07630 D2 3.09213 -0.00107 0.00000 0.03033 0.03019 3.12232 D3 -3.01055 -0.00115 0.00000 -0.01267 -0.01345 -3.02400 D4 -0.00317 -0.00109 0.00000 0.02558 0.02518 0.02201 D5 0.04658 0.00055 0.00000 0.02253 0.02215 0.06872 D6 -3.09388 -0.00122 0.00000 0.00117 0.00089 -3.09299 D7 -3.14114 0.00060 0.00000 0.02682 0.02674 -3.11440 D8 0.00159 -0.00117 0.00000 0.00546 0.00548 0.00707 D9 -1.49760 0.00125 0.00000 -0.01873 -0.01896 -1.51656 D10 -1.61948 0.00021 0.00000 -0.01198 -0.01368 -1.63317 D11 1.51494 0.00119 0.00000 0.01824 0.01832 1.53326 D12 1.39306 0.00015 0.00000 0.02499 0.02360 1.41666 D13 1.87276 -0.00212 0.00000 0.02062 0.02140 1.89416 D14 -2.27770 -0.00306 0.00000 0.01145 0.01218 -2.26552 D15 1.47547 0.00567 0.00000 -0.00897 -0.00917 1.46631 D16 1.51887 0.00496 0.00000 -0.00445 -0.00456 1.51431 D17 -1.66501 0.00394 0.00000 -0.02975 -0.03003 -1.69504 D18 -1.62161 0.00323 0.00000 -0.02523 -0.02542 -1.64704 D19 -2.04692 -0.00126 0.00000 0.02185 0.02215 -2.02477 D20 2.13939 -0.00181 0.00000 0.01077 0.01098 2.15037 D21 -1.46943 0.00495 0.00000 0.00043 0.00014 -1.46929 D22 0.10635 0.00139 0.00000 -0.00191 -0.00215 0.10420 D23 3.01629 -0.00300 0.00000 0.02051 0.02035 3.03663 D24 1.58515 0.00415 0.00000 -0.02229 -0.02260 1.56255 D25 -3.12225 0.00060 0.00000 -0.02463 -0.02490 3.13604 D26 -0.21232 -0.00379 0.00000 -0.00221 -0.00240 -0.21472 D27 1.63547 -0.00233 0.00000 -0.08352 -0.08456 1.55091 D28 0.01276 -0.00097 0.00000 -0.01297 -0.01326 -0.00050 D29 -3.02447 0.00037 0.00000 0.04773 0.04836 -2.97611 D30 -1.41937 -0.00149 0.00000 -0.06153 -0.06273 -1.48210 D31 -3.04208 -0.00013 0.00000 0.00902 0.00857 -3.03351 D32 0.20388 0.00121 0.00000 0.06972 0.07019 0.27407 Item Value Threshold Converged? Maximum Force 0.020951 0.000450 NO RMS Force 0.004682 0.000300 NO Maximum Displacement 0.175561 0.001800 NO RMS Displacement 0.045622 0.001200 NO Predicted change in Energy=-6.017358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007041 0.397684 1.360440 2 1 0 -0.025211 0.008048 2.364176 3 6 0 1.203717 0.324926 0.698071 4 1 0 2.051769 -0.159101 1.138822 5 1 0 1.306166 0.668320 -0.296156 6 6 0 -1.194408 0.872759 0.854879 7 1 0 -2.060398 0.896572 1.488804 8 1 0 -1.305538 1.234659 -0.119864 9 6 0 -0.447615 -0.494119 -1.709484 10 1 0 -0.475020 0.016265 -2.655746 11 6 0 -1.588181 -0.561149 -0.955177 12 1 0 -2.522508 -0.197176 -1.337348 13 1 0 -1.618393 -1.129119 -0.076086 14 6 0 0.775928 -0.946094 -1.250801 15 1 0 1.680456 -0.801517 -1.808356 16 1 0 0.846163 -1.582987 -0.402466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076862 0.000000 3 C 1.382013 2.094417 0.000000 4 H 2.144253 2.417288 1.071324 0.000000 5 H 2.131212 3.047276 1.056836 1.816510 0.000000 6 C 1.375183 2.095883 2.464896 3.418044 2.760353 7 H 2.116990 2.386994 3.406830 4.259913 3.817321 8 H 2.139609 3.051929 2.791593 3.846865 2.678212 9 C 3.227050 4.126173 3.032170 3.804209 2.534662 10 H 4.061309 5.040041 3.763179 4.562254 3.027452 11 C 2.963351 3.712812 3.363489 4.218497 3.212966 12 H 3.736241 4.469888 4.277883 5.201623 4.061024 13 H 2.644086 3.128300 3.267701 3.985854 3.439806 14 C 3.039302 3.823646 2.365713 2.820891 1.949060 15 H 3.785102 4.579817 2.788966 3.039150 2.141790 16 H 2.785472 3.308322 2.231403 2.420022 2.300280 6 7 8 9 10 6 C 0.000000 7 H 1.073484 0.000000 8 H 1.045680 1.808848 0.000000 9 C 3.000336 3.842414 2.500319 0.000000 10 H 3.684507 4.523899 2.933417 1.075478 0.000000 11 C 2.342531 2.884612 2.000640 1.369074 2.112929 12 H 2.777494 3.065448 2.239070 2.128812 2.444573 13 H 2.248105 2.597629 2.384794 2.107590 3.045300 14 C 3.409449 4.352655 3.219814 1.382653 2.113025 15 H 4.261557 5.267710 3.989132 2.152430 2.456198 16 H 3.431550 4.263006 3.556516 2.137239 3.062743 11 12 13 14 15 11 C 0.000000 12 H 1.073079 0.000000 13 H 1.047046 1.810173 0.000000 14 C 2.413418 3.383497 2.673242 0.000000 15 H 3.386691 4.272234 3.740386 1.072353 0.000000 16 H 2.697346 3.760641 2.527164 1.063126 1.811978 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 1.603870 -0.038983 0.163736 2 1 0 2.365142 -0.040967 0.925374 3 6 0 1.113108 -1.274614 -0.213531 4 1 0 1.425376 -2.172616 0.280247 5 1 0 0.352302 -1.363245 -0.941694 6 6 0 1.189097 1.187612 -0.299468 7 1 0 1.675227 2.074300 0.060849 8 1 0 0.428234 1.313125 -1.005712 9 6 0 -1.598730 0.081849 -0.213898 10 1 0 -2.265615 0.153073 -1.054639 11 6 0 -1.070568 1.228067 0.316754 12 1 0 -1.386528 2.192276 -0.032487 13 1 0 -0.494302 1.199818 1.190495 14 6 0 -1.213442 -1.178489 0.204230 15 1 0 -1.559403 -2.069124 -0.282618 16 1 0 -0.680440 -1.319297 1.113251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7134463 3.2223157 2.0852422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2488340304 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= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001316 0.002285 -0.003640 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723958. 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) = -231.548556537 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.013571529 0.004106610 0.003609078 2 1 -0.001041881 -0.000499708 0.000091946 3 6 -0.015779896 -0.006490127 -0.007418169 4 1 0.000763482 0.001161829 0.001723547 5 1 0.011226557 0.031160429 0.005574760 6 6 -0.000651759 -0.009969118 0.000300928 7 1 -0.002002762 -0.002668754 -0.002937681 8 1 0.006570621 0.034894997 -0.002992868 9 6 0.013961244 -0.005015383 -0.000991882 10 1 -0.000040407 0.003189526 0.001688073 11 6 -0.008067749 -0.003293662 -0.001266975 12 1 -0.000231297 -0.000535652 0.000969784 13 1 -0.005860112 -0.022553165 0.005223190 14 6 -0.008883983 -0.007832259 0.004597456 15 1 -0.001012182 -0.000843118 -0.002405979 16 1 -0.002521404 -0.014812443 -0.005765210 ------------------------------------------------------------------- Cartesian Forces: Max 0.034894997 RMS 0.009568962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018824612 RMS 0.004307539 Search for a saddle point. Step number 12 out of a maximum of 86 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 --- -0.11042 -0.01567 0.00404 0.00663 0.01271 Eigenvalues --- 0.01428 0.01632 0.02081 0.02397 0.02508 Eigenvalues --- 0.02786 0.03286 0.03482 0.03976 0.04484 Eigenvalues --- 0.07290 0.07562 0.08594 0.09197 0.10126 Eigenvalues --- 0.10656 0.12082 0.12823 0.14177 0.14984 Eigenvalues --- 0.15407 0.16104 0.20205 0.30107 0.33485 Eigenvalues --- 0.33976 0.35863 0.38626 0.38990 0.39113 Eigenvalues --- 0.40189 0.40265 0.40313 0.40411 0.44463 Eigenvalues --- 0.46473 0.55291 Eigenvectors required to have negative eigenvalues: R6 R11 A12 A13 D15 1 -0.36876 -0.36440 0.29288 0.24601 -0.20326 R13 R2 R14 R10 D24 1 -0.20077 0.19034 0.18859 0.18261 -0.17621 RFO step: Lambda0=4.718350565D-03 Lambda=-3.52364990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04643575 RMS(Int)= 0.00130968 Iteration 2 RMS(Cart)= 0.00180754 RMS(Int)= 0.00056682 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00056682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03498 0.00028 0.00000 0.00017 0.00017 2.03515 R2 2.61163 -0.00749 0.00000 0.01740 0.01762 2.62925 R3 2.59872 0.00246 0.00000 -0.02438 -0.02433 2.57439 R4 2.02451 0.00079 0.00000 0.00068 0.00068 2.02519 R5 1.99713 -0.00186 0.00000 -0.01352 -0.01333 1.98380 R6 3.68319 0.00986 0.00000 0.00438 0.00634 3.68953 R7 4.34690 0.01621 0.00000 0.19539 0.19373 4.54062 R8 2.02859 -0.00018 0.00000 -0.00013 -0.00013 2.02846 R9 1.97605 0.00297 0.00000 0.00789 0.00770 1.98375 R10 3.78066 0.00626 0.00000 0.12196 0.12146 3.90213 R11 4.50661 0.01882 0.00000 0.08023 0.08021 4.58682 R12 2.03236 0.00003 0.00000 0.00031 0.00031 2.03267 R13 2.58717 0.00680 0.00000 -0.02153 -0.02172 2.56545 R14 2.61284 -0.00770 0.00000 0.02249 0.02248 2.63531 R15 2.02782 -0.00033 0.00000 0.00013 0.00013 2.02795 R16 1.97863 0.00499 0.00000 0.01121 0.01120 1.98983 R17 2.02645 0.00028 0.00000 -0.00020 -0.00020 2.02625 R18 2.00902 -0.00536 0.00000 -0.00942 -0.00830 2.00072 A1 2.02914 0.00255 0.00000 -0.00301 -0.00304 2.02611 A2 2.04103 0.00073 0.00000 0.00736 0.00736 2.04839 A3 2.21233 -0.00329 0.00000 -0.00450 -0.00448 2.20785 A4 2.11777 -0.00271 0.00000 -0.01112 -0.01164 2.10613 A5 2.11613 0.00409 0.00000 0.02679 0.02650 2.14264 A6 2.04553 -0.00120 0.00000 -0.01118 -0.01173 2.03380 A7 1.73683 -0.00732 0.00000 -0.12336 -0.12373 1.61310 A8 1.27248 -0.00350 0.00000 -0.09366 -0.09256 1.17992 A9 2.07956 0.00283 0.00000 0.01251 0.01271 2.09227 A10 2.15797 -0.00125 0.00000 -0.01568 -0.01609 2.14188 A11 2.04548 -0.00159 0.00000 0.00330 0.00349 2.04898 A12 1.66449 -0.00746 0.00000 -0.01054 -0.01105 1.65344 A13 1.21727 -0.00617 0.00000 -0.00447 -0.00459 1.21268 A14 2.07919 -0.00231 0.00000 -0.00038 -0.00018 2.07900 A15 2.05959 -0.00086 0.00000 -0.00722 -0.00705 2.05254 A16 2.13938 0.00313 0.00000 0.00642 0.00598 2.14537 A17 1.63925 -0.00444 0.00000 -0.01606 -0.01698 1.62226 A18 1.53804 -0.00030 0.00000 0.00157 0.00204 1.54008 A19 2.10894 0.00073 0.00000 0.00811 0.00811 2.11706 A20 2.10968 0.00033 0.00000 0.00423 0.00388 2.11357 A21 2.04641 -0.00135 0.00000 -0.00482 -0.00527 2.04114 A22 1.70365 -0.00309 0.00000 -0.00669 -0.00749 1.69616 A23 1.48421 0.00027 0.00000 -0.03860 -0.03923 1.44497 A24 2.12925 -0.00178 0.00000 -0.01452 -0.01533 2.11392 A25 2.11649 0.00139 0.00000 0.00406 0.00209 2.11858 A26 2.02632 -0.00013 0.00000 -0.00083 -0.00124 2.02508 D1 0.07630 -0.00175 0.00000 -0.01824 -0.01853 0.05778 D2 3.12232 0.00051 0.00000 0.03830 0.03810 -3.12277 D3 -3.02400 -0.00141 0.00000 -0.01393 -0.01433 -3.03833 D4 0.02201 0.00085 0.00000 0.04261 0.04229 0.06431 D5 0.06872 0.00044 0.00000 0.00545 0.00521 0.07394 D6 -3.09299 -0.00041 0.00000 0.01377 0.01353 -3.07946 D7 -3.11440 0.00014 0.00000 0.00090 0.00075 -3.11365 D8 0.00707 -0.00072 0.00000 0.00921 0.00906 0.01613 D9 -1.51656 -0.00167 0.00000 -0.04805 -0.04810 -1.56467 D10 -1.63317 -0.00217 0.00000 -0.03958 -0.04051 -1.67368 D11 1.53326 0.00040 0.00000 0.00612 0.00622 1.53948 D12 1.41666 -0.00010 0.00000 0.01460 0.01381 1.43047 D13 1.89416 -0.00037 0.00000 0.03804 0.03845 1.93261 D14 -2.26552 -0.00208 0.00000 0.01953 0.01990 -2.24562 D15 1.46631 0.00430 0.00000 -0.01333 -0.01358 1.45273 D16 1.51431 0.00479 0.00000 0.00294 0.00286 1.51717 D17 -1.69504 0.00351 0.00000 -0.00506 -0.00535 -1.70039 D18 -1.64704 0.00400 0.00000 0.01121 0.01108 -1.63595 D19 -2.02477 0.00060 0.00000 0.03877 0.03926 -1.98551 D20 2.15037 -0.00010 0.00000 0.03059 0.03102 2.18138 D21 -1.46929 0.00333 0.00000 -0.01050 -0.01052 -1.47981 D22 0.10420 0.00039 0.00000 -0.01769 -0.01789 0.08631 D23 3.03663 -0.00144 0.00000 0.02449 0.02451 3.06114 D24 1.56255 0.00286 0.00000 -0.02383 -0.02389 1.53866 D25 3.13604 -0.00009 0.00000 -0.03101 -0.03126 3.10478 D26 -0.21472 -0.00192 0.00000 0.01116 0.01114 -0.20358 D27 1.55091 -0.00379 0.00000 -0.08187 -0.08275 1.46816 D28 -0.00050 -0.00197 0.00000 -0.03019 -0.03041 -0.03091 D29 -2.97611 0.00186 0.00000 0.05350 0.05438 -2.92173 D30 -1.48210 -0.00323 0.00000 -0.06908 -0.06997 -1.55206 D31 -3.03351 -0.00141 0.00000 -0.01740 -0.01762 -3.05113 D32 0.27407 0.00242 0.00000 0.06629 0.06716 0.34123 Item Value Threshold Converged? Maximum Force 0.018825 0.000450 NO RMS Force 0.004308 0.000300 NO Maximum Displacement 0.159861 0.001800 NO RMS Displacement 0.047648 0.001200 NO Predicted change in Energy=-8.891982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008085 0.387222 1.335091 2 1 0 -0.000875 -0.041960 2.322804 3 6 0 1.193680 0.333800 0.636000 4 1 0 2.047961 -0.159954 1.054227 5 1 0 1.308907 0.734931 -0.327254 6 6 0 -1.191869 0.880211 0.875197 7 1 0 -2.051692 0.892576 1.517673 8 1 0 -1.307354 1.266936 -0.093873 9 6 0 -0.444011 -0.500848 -1.682867 10 1 0 -0.437250 0.016366 -2.625976 11 6 0 -1.602233 -0.575394 -0.978602 12 1 0 -2.523637 -0.198513 -1.379377 13 1 0 -1.662315 -1.134204 -0.088165 14 6 0 0.779441 -0.940565 -1.178316 15 1 0 1.689680 -0.793414 -1.725605 16 1 0 0.829536 -1.619220 -0.367247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076952 0.000000 3 C 1.391338 2.100825 0.000000 4 H 2.146069 2.412662 1.071683 0.000000 5 H 2.149130 3.056451 1.049781 1.804303 0.000000 6 C 1.362308 2.089122 2.458988 3.407417 2.778646 7 H 2.113065 2.393208 3.409107 4.257905 3.836956 8 H 2.122248 3.043094 2.767423 3.822603 2.679985 9 C 3.175968 4.056150 2.959023 3.717233 2.537235 10 H 4.001471 4.968325 3.660763 4.444239 2.974815 11 C 2.970036 3.707854 3.354207 4.198679 3.258212 12 H 3.746922 4.482742 4.261871 5.179133 4.082483 13 H 2.660239 3.125084 3.291832 4.002545 3.518378 14 C 2.949650 3.697868 2.255514 2.683793 1.952416 15 H 3.693801 4.451098 2.663419 2.873517 2.106231 16 H 2.761409 3.227028 2.225622 2.373732 2.402795 6 7 8 9 10 6 C 0.000000 7 H 1.073417 0.000000 8 H 1.049757 1.814184 0.000000 9 C 3.001718 3.843139 2.528898 0.000000 10 H 3.684277 4.532548 2.955090 1.075645 0.000000 11 C 2.392438 2.930586 2.064916 1.357580 2.102667 12 H 2.832023 3.131470 2.297695 2.123288 2.439917 13 H 2.281941 2.614988 2.427241 2.104395 3.043859 14 C 3.379084 4.317879 3.225491 1.394546 2.119381 15 H 4.227116 5.230609 3.986201 2.154080 2.447497 16 H 3.446289 4.261868 3.601518 2.145585 3.062964 11 12 13 14 15 11 C 0.000000 12 H 1.073147 0.000000 13 H 1.052975 1.812352 0.000000 14 C 2.417770 3.391370 2.681063 0.000000 15 H 3.382638 4.269170 3.746093 1.072246 0.000000 16 H 2.716032 3.779760 2.553909 1.058733 1.807467 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 1.574721 -0.028952 0.178716 2 1 0 2.300532 -0.054370 0.973939 3 6 0 1.071463 -1.260047 -0.229888 4 1 0 1.362141 -2.162529 0.269648 5 1 0 0.372189 -1.358449 -1.006660 6 6 0 1.204057 1.194581 -0.291881 7 1 0 1.682944 2.079161 0.082831 8 1 0 0.464433 1.319877 -1.026214 9 6 0 -1.575218 0.063098 -0.216489 10 1 0 -2.223560 0.093116 -1.074255 11 6 0 -1.112913 1.228913 0.303292 12 1 0 -1.443017 2.177514 -0.074639 13 1 0 -0.535790 1.240748 1.183943 14 6 0 -1.137675 -1.187269 0.219283 15 1 0 -1.459959 -2.087320 -0.266262 16 1 0 -0.666528 -1.309695 1.159469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6908028 3.3053928 2.1235424 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 225.1014217859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001455 0.002756 -0.004399 Ang= 0.62 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=4723992. 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) = -231.557932581 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.004333030 0.007548365 0.006384500 2 1 -0.000635748 -0.000045032 0.000161141 3 6 -0.010938059 -0.019268819 -0.017185746 4 1 0.001079448 0.002303847 0.001992798 5 1 0.010736951 0.038563489 0.003700064 6 6 0.003139658 -0.005869611 0.003595152 7 1 -0.001675210 -0.002619031 -0.002425195 8 1 0.004377169 0.028974969 -0.000648624 9 6 0.005021385 -0.003137335 -0.001326883 10 1 -0.000120766 0.002853524 0.001393940 11 6 -0.004686707 -0.008253586 -0.005757200 12 1 0.000076413 0.000096699 0.000477780 13 1 -0.005026887 -0.016857898 0.002696390 14 6 -0.001880606 -0.002513105 0.015084889 15 1 -0.000746229 -0.002312502 -0.002591708 16 1 -0.003053840 -0.019463973 -0.005551298 ------------------------------------------------------------------- Cartesian Forces: Max 0.038563489 RMS 0.009808410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018727187 RMS 0.004139885 Search for a saddle point. Step number 13 out of a maximum of 86 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 --- -0.12319 -0.01868 0.00399 0.00677 0.01262 Eigenvalues --- 0.01449 0.01629 0.02072 0.02392 0.02507 Eigenvalues --- 0.02815 0.03272 0.03495 0.03981 0.04482 Eigenvalues --- 0.07230 0.07464 0.08531 0.09121 0.10084 Eigenvalues --- 0.10591 0.12069 0.12823 0.14138 0.14931 Eigenvalues --- 0.15377 0.15961 0.20172 0.30065 0.33376 Eigenvalues --- 0.33650 0.35860 0.38626 0.38979 0.39110 Eigenvalues --- 0.40188 0.40264 0.40311 0.40408 0.44432 Eigenvalues --- 0.46360 0.55229 Eigenvectors required to have negative eigenvalues: R6 R11 A12 A13 R10 1 -0.34897 -0.31469 0.26814 0.23341 0.21986 R13 R2 D15 R14 D24 1 -0.20797 0.20475 -0.20251 0.19931 -0.17783 RFO step: Lambda0=9.131172953D-05 Lambda=-4.50525423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04243030 RMS(Int)= 0.00119251 Iteration 2 RMS(Cart)= 0.00194557 RMS(Int)= 0.00045352 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00045352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03515 0.00016 0.00000 -0.00023 -0.00023 2.03492 R2 2.62925 0.00040 0.00000 0.00877 0.00886 2.63810 R3 2.57439 -0.00085 0.00000 -0.01141 -0.01143 2.56296 R4 2.02519 0.00058 0.00000 0.00130 0.00130 2.02649 R5 1.98380 -0.00260 0.00000 -0.01363 -0.01355 1.97025 R6 3.68953 0.00534 0.00000 0.04406 0.04544 3.73497 R7 4.54062 0.01873 0.00000 0.19246 0.19127 4.73190 R8 2.02846 -0.00014 0.00000 -0.00014 -0.00014 2.02832 R9 1.98375 0.00341 0.00000 0.00814 0.00803 1.99178 R10 3.90213 0.00882 0.00000 0.07995 0.07952 3.98164 R11 4.58682 0.01509 0.00000 0.11769 0.11782 4.70464 R12 2.03267 0.00015 0.00000 0.00085 0.00085 2.03352 R13 2.56545 0.00214 0.00000 -0.00372 -0.00378 2.56167 R14 2.63531 -0.00106 0.00000 0.00986 0.00990 2.64521 R15 2.02795 -0.00021 0.00000 -0.00023 -0.00023 2.02773 R16 1.98983 0.00257 0.00000 0.00835 0.00827 1.99811 R17 2.02625 0.00037 0.00000 0.00083 0.00083 2.02708 R18 2.00072 -0.00469 0.00000 -0.01282 -0.01202 1.98870 A1 2.02611 0.00196 0.00000 0.00924 0.00942 2.03553 A2 2.04839 0.00069 0.00000 0.00644 0.00664 2.05503 A3 2.20785 -0.00267 0.00000 -0.01612 -0.01656 2.19129 A4 2.10613 -0.00249 0.00000 -0.01081 -0.01137 2.09477 A5 2.14264 0.00406 0.00000 0.02010 0.01907 2.16170 A6 2.03380 -0.00140 0.00000 -0.00700 -0.00754 2.02626 A7 1.61310 -0.01145 0.00000 -0.12291 -0.12302 1.49008 A8 1.17992 -0.00730 0.00000 -0.09000 -0.08975 1.09017 A9 2.09227 0.00271 0.00000 0.01588 0.01619 2.10846 A10 2.14188 -0.00223 0.00000 -0.01169 -0.01232 2.12956 A11 2.04898 -0.00048 0.00000 -0.00412 -0.00382 2.04516 A12 1.65344 -0.00504 0.00000 -0.04396 -0.04406 1.60938 A13 1.21268 -0.00371 0.00000 -0.03067 -0.03074 1.18194 A14 2.07900 -0.00190 0.00000 -0.01072 -0.01046 2.06855 A15 2.05254 -0.00089 0.00000 -0.00589 -0.00563 2.04690 A16 2.14537 0.00277 0.00000 0.01616 0.01563 2.16100 A17 1.62226 -0.00330 0.00000 -0.02451 -0.02501 1.59725 A18 1.54008 0.00033 0.00000 0.00294 0.00318 1.54326 A19 2.11706 0.00072 0.00000 0.00331 0.00354 2.12060 A20 2.11357 0.00071 0.00000 0.00491 0.00489 2.11846 A21 2.04114 -0.00148 0.00000 -0.00853 -0.00871 2.03243 A22 1.69616 -0.00354 0.00000 -0.02547 -0.02600 1.67016 A23 1.44497 -0.00060 0.00000 -0.00215 -0.00276 1.44221 A24 2.11392 -0.00212 0.00000 -0.02061 -0.02131 2.09261 A25 2.11858 0.00038 0.00000 0.00395 0.00220 2.12078 A26 2.02508 0.00017 0.00000 -0.00144 -0.00253 2.02255 D1 0.05778 -0.00271 0.00000 -0.03397 -0.03413 0.02365 D2 -3.12277 0.00250 0.00000 0.03860 0.03831 -3.08445 D3 -3.03833 -0.00208 0.00000 -0.02227 -0.02245 -3.06078 D4 0.06431 0.00313 0.00000 0.05030 0.04999 0.11430 D5 0.07394 -0.00018 0.00000 -0.00308 -0.00328 0.07065 D6 -3.07946 0.00026 0.00000 0.00436 0.00414 -3.07533 D7 -3.11365 -0.00079 0.00000 -0.01485 -0.01503 -3.12868 D8 0.01613 -0.00035 0.00000 -0.00741 -0.00760 0.00853 D9 -1.56467 -0.00477 0.00000 -0.05547 -0.05578 -1.62045 D10 -1.67368 -0.00444 0.00000 -0.05155 -0.05175 -1.72543 D11 1.53948 0.00021 0.00000 0.01418 0.01395 1.55343 D12 1.43047 0.00054 0.00000 0.01810 0.01798 1.44845 D13 1.93261 0.00167 0.00000 0.02598 0.02602 1.95863 D14 -2.24562 -0.00026 0.00000 0.00685 0.00648 -2.23914 D15 1.45273 0.00168 0.00000 0.00879 0.00867 1.46140 D16 1.51717 0.00291 0.00000 0.01994 0.01984 1.53701 D17 -1.70039 0.00213 0.00000 0.01618 0.01597 -1.68442 D18 -1.63595 0.00336 0.00000 0.02733 0.02714 -1.60882 D19 -1.98551 0.00224 0.00000 0.02222 0.02296 -1.96254 D20 2.18138 0.00149 0.00000 0.01867 0.01907 2.20045 D21 -1.47981 0.00124 0.00000 0.00602 0.00602 -1.47379 D22 0.08631 -0.00034 0.00000 -0.00528 -0.00540 0.08092 D23 3.06114 -0.00086 0.00000 -0.00831 -0.00822 3.05293 D24 1.53866 0.00098 0.00000 0.00107 0.00107 1.53973 D25 3.10478 -0.00060 0.00000 -0.01022 -0.01034 3.09444 D26 -0.20358 -0.00112 0.00000 -0.01326 -0.01316 -0.21674 D27 1.46816 -0.00631 0.00000 -0.06084 -0.06129 1.40687 D28 -0.03091 -0.00332 0.00000 -0.04143 -0.04156 -0.07247 D29 -2.92173 0.00422 0.00000 0.04591 0.04644 -2.87529 D30 -1.55206 -0.00597 0.00000 -0.05562 -0.05606 -1.60812 D31 -3.05113 -0.00298 0.00000 -0.03621 -0.03633 -3.08746 D32 0.34123 0.00455 0.00000 0.05114 0.05167 0.39290 Item Value Threshold Converged? Maximum Force 0.018727 0.000450 NO RMS Force 0.004140 0.000300 NO Maximum Displacement 0.141408 0.001800 NO RMS Displacement 0.043784 0.001200 NO Predicted change in Energy=-1.315561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008852 0.370574 1.308006 2 1 0 0.006680 -0.102097 2.275428 3 6 0 1.181356 0.342912 0.578951 4 1 0 2.044463 -0.151728 0.979398 5 1 0 1.306811 0.807216 -0.346102 6 6 0 -1.187250 0.883531 0.874762 7 1 0 -2.055471 0.875347 1.505784 8 1 0 -1.293068 1.307848 -0.084242 9 6 0 -0.434148 -0.501594 -1.638680 10 1 0 -0.407559 0.023488 -2.577595 11 6 0 -1.612082 -0.576187 -0.971973 12 1 0 -2.520371 -0.190683 -1.393616 13 1 0 -1.708678 -1.146804 -0.087066 14 6 0 0.787436 -0.938681 -1.113236 15 1 0 1.690465 -0.804168 -1.676352 16 1 0 0.830154 -1.651002 -0.339760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.396024 2.110908 0.000000 4 H 2.144036 2.415516 1.072371 0.000000 5 H 2.158171 3.064248 1.042613 1.794618 0.000000 6 C 1.356262 2.087774 2.447462 3.395097 2.777891 7 H 2.117206 2.408364 3.408747 4.259276 3.839149 8 H 2.113302 3.040614 2.737463 3.794840 2.660559 9 C 3.102340 3.959062 2.870702 3.622189 2.532721 10 H 3.921394 4.872289 3.548304 4.323807 2.921104 11 C 2.943638 3.659340 3.324666 4.166333 3.290205 12 H 3.731152 4.455976 4.228301 5.144941 4.091504 13 H 2.671716 3.100845 3.318904 4.026610 3.602564 14 C 2.865421 3.576660 2.158969 2.564864 1.976461 15 H 3.629614 4.352540 2.580965 2.757535 2.124456 16 H 2.739678 3.149036 2.223301 2.337209 2.504013 6 7 8 9 10 6 C 0.000000 7 H 1.073342 0.000000 8 H 1.054007 1.815626 0.000000 9 C 2.967007 3.796355 2.535370 0.000000 10 H 3.642302 4.485004 2.941176 1.076094 0.000000 11 C 2.392006 2.905654 2.106994 1.355578 2.094876 12 H 2.841951 3.123951 2.338017 2.123452 2.431388 13 H 2.306352 2.597409 2.489589 2.109083 3.043884 14 C 3.342451 4.269904 3.230204 1.399787 2.120879 15 H 4.199734 5.194113 3.987092 2.146381 2.428777 16 H 3.459602 4.256208 3.650775 2.146344 3.056756 11 12 13 14 15 11 C 0.000000 12 H 1.073027 0.000000 13 H 1.057353 1.811101 0.000000 14 C 2.430852 3.402896 2.706829 0.000000 15 H 3.384515 4.264674 3.767945 1.072687 0.000000 16 H 2.742159 3.803835 2.600718 1.052375 1.801040 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 1.538383 -0.034209 0.197455 2 1 0 2.220448 -0.075006 1.029733 3 6 0 1.020077 -1.251876 -0.246989 4 1 0 1.288942 -2.163024 0.250506 5 1 0 0.390802 -1.348600 -1.072639 6 6 0 1.207258 1.188070 -0.288176 7 1 0 1.663321 2.077222 0.103589 8 1 0 0.501484 1.309633 -1.061503 9 6 0 -1.534747 0.056911 -0.217375 10 1 0 -2.164221 0.067170 -1.090092 11 6 0 -1.113102 1.240932 0.290465 12 1 0 -1.451592 2.176131 -0.112293 13 1 0 -0.559984 1.288313 1.190359 14 6 0 -1.083752 -1.189081 0.233747 15 1 0 -1.422275 -2.086318 -0.246903 16 1 0 -0.671621 -1.310004 1.194485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6639590 3.4354507 2.1819338 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 226.4464843752 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= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001202 0.002486 0.000541 Ang= 0.32 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=4724106. 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) = -231.570691962 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.004129587 0.011842761 0.008326864 2 1 0.000163553 0.000142884 -0.000041686 3 6 -0.005856846 -0.032500174 -0.023705282 4 1 0.001661594 0.004318293 0.002570226 5 1 0.010451603 0.044441622 0.001765345 6 6 0.004898113 -0.004283790 0.003446498 7 1 -0.000850321 -0.002281440 -0.001451024 8 1 0.003532067 0.025774077 0.002624710 9 6 -0.007271614 -0.002976571 -0.003634030 10 1 0.000207164 0.002754319 0.001260452 11 6 0.001551381 -0.012117860 -0.008293361 12 1 0.000380001 0.000964209 -0.000103325 13 1 -0.003966866 -0.013309372 0.000558582 14 6 0.003111050 0.004653343 0.021794557 15 1 -0.000185140 -0.002757634 -0.001793675 16 1 -0.003696152 -0.024664667 -0.003324852 ------------------------------------------------------------------- Cartesian Forces: Max 0.044441622 RMS 0.011535503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020545920 RMS 0.004636363 Search for a saddle point. Step number 14 out of a maximum of 86 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 --- -0.13072 -0.00553 0.00411 0.00705 0.01242 Eigenvalues --- 0.01452 0.01628 0.02092 0.02392 0.02506 Eigenvalues --- 0.02816 0.03294 0.03549 0.03980 0.04491 Eigenvalues --- 0.07164 0.07436 0.08458 0.09092 0.10033 Eigenvalues --- 0.10536 0.12048 0.12783 0.14117 0.14903 Eigenvalues --- 0.15341 0.15884 0.20151 0.30179 0.33143 Eigenvalues --- 0.33450 0.35867 0.38625 0.38968 0.39107 Eigenvalues --- 0.40189 0.40263 0.40311 0.40409 0.44393 Eigenvalues --- 0.46211 0.55211 Eigenvectors required to have negative eigenvalues: R6 R10 A12 A7 R2 1 0.29029 -0.26710 -0.21460 0.20886 -0.20719 R13 R11 R14 A13 D27 1 0.20682 0.20223 -0.20053 -0.19321 0.19318 RFO step: Lambda0=3.170391557D-03 Lambda=-3.64339768D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04402368 RMS(Int)= 0.00102409 Iteration 2 RMS(Cart)= 0.00152444 RMS(Int)= 0.00033952 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00033952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 -0.00010 0.00000 -0.00043 -0.00043 2.03449 R2 2.63810 0.00633 0.00000 -0.01058 -0.01064 2.62746 R3 2.56296 -0.00387 0.00000 0.00862 0.00842 2.57138 R4 2.02649 0.00031 0.00000 0.00135 0.00135 2.02784 R5 1.97025 -0.00096 0.00000 -0.00494 -0.00479 1.96546 R6 3.73497 0.00154 0.00000 0.07774 0.07793 3.81290 R7 4.73190 0.02055 0.00000 0.15310 0.15275 4.88465 R8 2.02832 -0.00015 0.00000 -0.00049 -0.00049 2.02783 R9 1.99178 0.00217 0.00000 -0.00204 -0.00220 1.98958 R10 3.98164 0.01119 0.00000 0.02974 0.03022 4.01186 R11 4.70464 0.01262 0.00000 0.16496 0.16457 4.86921 R12 2.03352 0.00025 0.00000 0.00095 0.00095 2.03448 R13 2.56167 -0.00467 0.00000 0.01453 0.01458 2.57625 R14 2.64521 0.00544 0.00000 -0.00878 -0.00860 2.63662 R15 2.02773 0.00007 0.00000 -0.00024 -0.00024 2.02748 R16 1.99811 0.00064 0.00000 0.00688 0.00717 2.00527 R17 2.02708 0.00044 0.00000 0.00190 0.00190 2.02898 R18 1.98870 -0.00124 0.00000 -0.00730 -0.00707 1.98163 A1 2.03553 0.00037 0.00000 0.01643 0.01674 2.05227 A2 2.05503 0.00062 0.00000 0.00182 0.00212 2.05715 A3 2.19129 -0.00106 0.00000 -0.01944 -0.02033 2.17096 A4 2.09477 -0.00122 0.00000 -0.00076 -0.00125 2.09352 A5 2.16170 0.00196 0.00000 -0.00170 -0.00276 2.15894 A6 2.02626 -0.00095 0.00000 0.00053 0.00000 2.02626 A7 1.49008 -0.01460 0.00000 -0.09525 -0.09519 1.39489 A8 1.09017 -0.01078 0.00000 -0.07126 -0.07152 1.01865 A9 2.10846 0.00155 0.00000 0.01018 0.01060 2.11906 A10 2.12956 -0.00213 0.00000 0.00151 0.00058 2.13013 A11 2.04516 0.00058 0.00000 -0.01175 -0.01134 2.03382 A12 1.60938 -0.00356 0.00000 -0.09209 -0.09240 1.51698 A13 1.18194 -0.00215 0.00000 -0.07195 -0.07165 1.11029 A14 2.06855 -0.00047 0.00000 -0.01360 -0.01342 2.05512 A15 2.04690 -0.00048 0.00000 -0.00095 -0.00073 2.04618 A16 2.16100 0.00089 0.00000 0.01401 0.01360 2.17460 A17 1.59725 -0.00220 0.00000 -0.03158 -0.03197 1.56528 A18 1.54326 0.00071 0.00000 -0.00835 -0.00866 1.53460 A19 2.12060 0.00018 0.00000 -0.00535 -0.00544 2.11515 A20 2.11846 0.00095 0.00000 0.00561 0.00519 2.12365 A21 2.03243 -0.00108 0.00000 -0.00663 -0.00703 2.02541 A22 1.67016 -0.00251 0.00000 -0.02707 -0.02737 1.64279 A23 1.44221 -0.00245 0.00000 0.01642 0.01633 1.45854 A24 2.09261 -0.00205 0.00000 -0.01497 -0.01513 2.07748 A25 2.12078 -0.00102 0.00000 0.00220 0.00165 2.12242 A26 2.02255 0.00020 0.00000 -0.00312 -0.00383 2.01872 D1 0.02365 -0.00371 0.00000 -0.04729 -0.04721 -0.02356 D2 -3.08445 0.00404 0.00000 0.02485 0.02480 -3.05965 D3 -3.06078 -0.00233 0.00000 -0.02232 -0.02201 -3.08279 D4 0.11430 0.00542 0.00000 0.04983 0.05000 0.16430 D5 0.07065 -0.00050 0.00000 -0.00021 -0.00016 0.07049 D6 -3.07533 0.00059 0.00000 -0.01652 -0.01650 -3.09183 D7 -3.12868 -0.00190 0.00000 -0.02501 -0.02500 3.12951 D8 0.00853 -0.00081 0.00000 -0.04132 -0.04134 -0.03281 D9 -1.62045 -0.00627 0.00000 -0.03841 -0.03821 -1.65865 D10 -1.72543 -0.00535 0.00000 -0.03877 -0.03843 -1.76386 D11 1.55343 0.00120 0.00000 0.03116 0.03128 1.58471 D12 1.44845 0.00212 0.00000 0.03081 0.03106 1.47950 D13 1.95863 0.00361 0.00000 0.00529 0.00512 1.96375 D14 -2.23914 0.00167 0.00000 -0.00664 -0.00714 -2.24628 D15 1.46140 -0.00045 0.00000 0.04616 0.04604 1.50745 D16 1.53701 0.00089 0.00000 0.04602 0.04587 1.58288 D17 -1.68442 0.00060 0.00000 0.03047 0.03051 -1.65391 D18 -1.60882 0.00194 0.00000 0.03033 0.03034 -1.57848 D19 -1.96254 0.00257 0.00000 -0.00755 -0.00670 -1.96924 D20 2.20045 0.00235 0.00000 -0.00259 -0.00231 2.19815 D21 -1.47379 -0.00031 0.00000 0.03786 0.03831 -1.43549 D22 0.08092 -0.00082 0.00000 0.00864 0.00873 0.08965 D23 3.05293 -0.00056 0.00000 -0.03781 -0.03801 3.01491 D24 1.53973 -0.00092 0.00000 0.03257 0.03302 1.57275 D25 3.09444 -0.00143 0.00000 0.00334 0.00345 3.09789 D26 -0.21674 -0.00117 0.00000 -0.04310 -0.04330 -0.26003 D27 1.40687 -0.00858 0.00000 -0.03430 -0.03419 1.37268 D28 -0.07247 -0.00423 0.00000 -0.03717 -0.03711 -0.10957 D29 -2.87529 0.00570 0.00000 0.01867 0.01880 -2.85649 D30 -1.60812 -0.00797 0.00000 -0.02818 -0.02806 -1.63618 D31 -3.08746 -0.00362 0.00000 -0.03105 -0.03098 -3.11844 D32 0.39290 0.00631 0.00000 0.02479 0.02493 0.41783 Item Value Threshold Converged? Maximum Force 0.020546 0.000450 NO RMS Force 0.004636 0.000300 NO Maximum Displacement 0.137654 0.001800 NO RMS Displacement 0.045059 0.001200 NO Predicted change in Energy=-1.109527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007159 0.349899 1.275219 2 1 0 -0.011659 -0.164542 2.220948 3 6 0 1.176616 0.346311 0.545934 4 1 0 2.048088 -0.139037 0.941522 5 1 0 1.308563 0.870524 -0.342632 6 6 0 -1.180365 0.879014 0.833429 7 1 0 -2.069745 0.845889 1.432941 8 1 0 -1.260885 1.356666 -0.101365 9 6 0 -0.426098 -0.495699 -1.586482 10 1 0 -0.401871 0.043573 -2.517966 11 6 0 -1.616160 -0.567394 -0.925286 12 1 0 -2.516101 -0.173619 -1.356747 13 1 0 -1.739386 -1.174915 -0.064031 14 6 0 0.793350 -0.938402 -1.073016 15 1 0 1.681776 -0.818694 -1.663929 16 1 0 0.840920 -1.671603 -0.324830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076603 0.000000 3 C 1.390392 2.116280 0.000000 4 H 2.138796 2.424899 1.073086 0.000000 5 H 2.149328 3.063705 1.040076 1.793087 0.000000 6 C 1.360718 2.092867 2.433472 3.386889 2.752808 7 H 2.127239 2.424385 3.402238 4.262407 3.816573 8 H 2.116694 3.044303 2.716842 3.778100 2.626139 9 C 3.013284 3.844210 2.797298 3.555222 2.534319 10 H 3.825948 4.759504 3.459878 4.243077 2.888167 11 C 2.876201 3.554645 3.286175 4.134631 3.310754 12 H 3.673705 4.367175 4.186488 5.110289 4.092275 13 H 2.668194 3.037601 3.345035 4.053287 3.681227 14 C 2.795485 3.478088 2.101994 2.504339 2.017701 15 H 3.585624 4.288112 2.548709 2.717443 2.176826 16 H 2.714012 3.078816 2.223263 2.325867 2.584843 6 7 8 9 10 6 C 0.000000 7 H 1.073084 0.000000 8 H 1.052841 1.808105 0.000000 9 C 2.883526 3.690305 2.516684 0.000000 10 H 3.540601 4.362932 2.881332 1.076598 0.000000 11 C 2.318424 2.786457 2.122987 1.363293 2.093897 12 H 2.772922 3.003497 2.343784 2.127117 2.421893 13 H 2.310100 2.536476 2.576676 2.122244 3.048845 14 C 3.291364 4.202478 3.229756 1.395237 2.116769 15 H 4.160632 5.141532 3.979076 2.133882 2.411321 16 H 3.454389 4.230779 3.692957 2.140058 3.048968 11 12 13 14 15 11 C 0.000000 12 H 1.072898 0.000000 13 H 1.061145 1.810247 0.000000 14 C 2.442377 3.408498 2.736556 0.000000 15 H 3.388971 4.258245 3.793536 1.073690 0.000000 16 H 2.759904 3.818167 2.640586 1.048632 1.796574 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 1.495694 -0.022920 0.215371 2 1 0 2.129831 -0.043998 1.085142 3 6 0 1.004611 -1.236462 -0.252973 4 1 0 1.279182 -2.150615 0.237382 5 1 0 0.443690 -1.334736 -1.123299 6 6 0 1.155736 1.191956 -0.294586 7 1 0 1.556086 2.100928 0.111615 8 1 0 0.504199 1.290695 -1.115699 9 6 0 -1.485518 0.037497 -0.218915 10 1 0 -2.093748 0.044632 -1.107210 11 6 0 -1.087861 1.239037 0.287779 12 1 0 -1.436819 2.162312 -0.132817 13 1 0 -0.584995 1.312002 1.219353 14 6 0 -1.038689 -1.202361 0.239106 15 1 0 -1.395337 -2.094371 -0.240403 16 1 0 -0.665927 -1.327331 1.211248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352998 3.6182193 2.2613855 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 228.2820482493 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000952 0.002077 -0.005110 Ang= 0.64 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=4724307. 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) = -231.580831917 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.011191662 0.016047402 0.010123547 2 1 0.000747261 -0.000015749 -0.000385364 3 6 -0.000781947 -0.035549555 -0.024195652 4 1 0.001701533 0.005231609 0.002671341 5 1 0.010271471 0.044203944 0.001272426 6 6 0.005260799 -0.007621199 0.003390457 7 1 0.000039852 -0.001350211 0.000048485 8 1 0.004278209 0.026927361 0.003102199 9 6 -0.016920349 -0.005330895 -0.006628877 10 1 0.000676224 0.003003753 0.001494049 11 6 0.007909462 -0.013702041 -0.006973487 12 1 0.000336447 0.001436255 -0.000181147 13 1 -0.003085154 -0.011790428 -0.002245360 14 6 0.004326340 0.007178752 0.019743400 15 1 0.000252082 -0.001987042 -0.000321738 16 1 -0.003820569 -0.026681957 -0.000914279 ------------------------------------------------------------------- Cartesian Forces: Max 0.044203944 RMS 0.012334738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020596642 RMS 0.004888779 Search for a saddle point. Step number 15 out of a maximum of 86 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 --- -0.12217 -0.00042 0.00398 0.00821 0.01266 Eigenvalues --- 0.01457 0.01635 0.02136 0.02397 0.02608 Eigenvalues --- 0.02829 0.03285 0.03615 0.04000 0.04460 Eigenvalues --- 0.07317 0.07429 0.08378 0.09071 0.10079 Eigenvalues --- 0.10490 0.12020 0.12692 0.14072 0.14918 Eigenvalues --- 0.15297 0.15848 0.20102 0.30513 0.32938 Eigenvalues --- 0.33272 0.35819 0.38660 0.38986 0.39112 Eigenvalues --- 0.40189 0.40262 0.40324 0.40408 0.44365 Eigenvalues --- 0.46020 0.55207 Eigenvectors required to have negative eigenvalues: A7 R10 R7 R6 A8 1 -0.28176 0.27874 0.27472 -0.23490 -0.22483 D27 D30 R2 R13 R14 1 -0.22078 -0.21181 0.19675 -0.19319 0.19209 RFO step: Lambda0=8.069801067D-03 Lambda=-2.46924766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.03966167 RMS(Int)= 0.00103382 Iteration 2 RMS(Cart)= 0.00137233 RMS(Int)= 0.00040031 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00040030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03449 -0.00033 0.00000 -0.00065 -0.00065 2.03384 R2 2.62746 0.01014 0.00000 -0.01573 -0.01583 2.61163 R3 2.57138 -0.00732 0.00000 0.01444 0.01444 2.58583 R4 2.02784 0.00000 0.00000 0.00142 0.00142 2.02926 R5 1.96546 0.00167 0.00000 0.00009 0.00000 1.96546 R6 3.81290 0.00179 0.00000 0.12107 0.12092 3.93382 R7 4.88465 0.02060 0.00000 0.11070 0.11075 4.99539 R8 2.02783 0.00004 0.00000 -0.00038 -0.00038 2.02745 R9 1.98958 0.00333 0.00000 -0.00427 -0.00418 1.98540 R10 4.01186 0.01328 0.00000 0.03582 0.03690 4.04876 R11 4.86921 0.01174 0.00000 0.19271 0.19164 5.06085 R12 2.03448 0.00023 0.00000 0.00055 0.00055 2.03503 R13 2.57625 -0.01016 0.00000 0.01729 0.01739 2.59364 R14 2.63662 0.00862 0.00000 -0.02078 -0.02078 2.61584 R15 2.02748 0.00032 0.00000 0.00019 0.00019 2.02767 R16 2.00527 -0.00170 0.00000 -0.00040 0.00038 2.00565 R17 2.02898 0.00016 0.00000 0.00182 0.00182 2.03080 R18 1.98163 0.00226 0.00000 0.00130 0.00123 1.98286 A1 2.05227 -0.00093 0.00000 0.01282 0.01277 2.06504 A2 2.05715 0.00065 0.00000 -0.00053 -0.00056 2.05659 A3 2.17096 0.00010 0.00000 -0.01515 -0.01582 2.15514 A4 2.09352 -0.00026 0.00000 0.00417 0.00384 2.09736 A5 2.15894 0.00050 0.00000 -0.00886 -0.00991 2.14904 A6 2.02626 -0.00092 0.00000 -0.00083 -0.00117 2.02509 A7 1.39489 -0.01271 0.00000 -0.03689 -0.03702 1.35787 A8 1.01865 -0.00978 0.00000 -0.02766 -0.02792 0.99072 A9 2.11906 -0.00005 0.00000 -0.00348 -0.00388 2.11517 A10 2.13013 -0.00127 0.00000 0.00815 0.00741 2.13754 A11 2.03382 0.00133 0.00000 -0.00570 -0.00610 2.02772 A12 1.51698 -0.00172 0.00000 -0.10765 -0.10795 1.40903 A13 1.11029 -0.00010 0.00000 -0.08216 -0.08150 1.02879 A14 2.05512 0.00120 0.00000 -0.00307 -0.00298 2.05214 A15 2.04618 0.00028 0.00000 0.00653 0.00662 2.05279 A16 2.17460 -0.00166 0.00000 -0.00541 -0.00573 2.16887 A17 1.56528 -0.00047 0.00000 -0.00667 -0.00735 1.55793 A18 1.53460 0.00023 0.00000 -0.02487 -0.02514 1.50946 A19 2.11515 -0.00034 0.00000 -0.00838 -0.00906 2.10609 A20 2.12365 0.00094 0.00000 0.00019 -0.00121 2.12244 A21 2.02541 -0.00063 0.00000 -0.00605 -0.00682 2.01858 A22 1.64279 -0.00073 0.00000 -0.02504 -0.02526 1.61753 A23 1.45854 -0.00386 0.00000 0.02125 0.02131 1.47985 A24 2.07748 -0.00131 0.00000 0.00049 0.00075 2.07823 A25 2.12242 -0.00157 0.00000 0.00253 0.00241 2.12484 A26 2.01872 -0.00015 0.00000 -0.00003 -0.00018 2.01854 D1 -0.02356 -0.00410 0.00000 -0.05371 -0.05376 -0.07731 D2 -3.05965 0.00398 0.00000 0.01118 0.01111 -3.04855 D3 -3.08279 -0.00143 0.00000 -0.01198 -0.01184 -3.09463 D4 0.16430 0.00664 0.00000 0.05292 0.05302 0.21733 D5 0.07049 -0.00019 0.00000 0.01606 0.01602 0.08650 D6 -3.09183 0.00008 0.00000 -0.04586 -0.04594 -3.13777 D7 3.12951 -0.00293 0.00000 -0.02521 -0.02513 3.10438 D8 -0.03281 -0.00266 0.00000 -0.08713 -0.08709 -0.11990 D9 -1.65865 -0.00553 0.00000 -0.02569 -0.02530 -1.68395 D10 -1.76386 -0.00463 0.00000 -0.02771 -0.02760 -1.79146 D11 1.58471 0.00223 0.00000 0.03661 0.03678 1.62149 D12 1.47950 0.00312 0.00000 0.03459 0.03447 1.51398 D13 1.96375 0.00393 0.00000 -0.01658 -0.01694 1.94681 D14 -2.24628 0.00259 0.00000 -0.01343 -0.01383 -2.26010 D15 1.50745 -0.00123 0.00000 0.06304 0.06272 1.57016 D16 1.58288 -0.00045 0.00000 0.05106 0.05142 1.63430 D17 -1.65391 -0.00098 0.00000 0.00399 0.00368 -1.65024 D18 -1.57848 -0.00021 0.00000 -0.00800 -0.00762 -1.58610 D19 -1.96924 0.00142 0.00000 -0.03562 -0.03582 -2.00506 D20 2.19815 0.00175 0.00000 -0.02825 -0.02820 2.16994 D21 -1.43549 -0.00049 0.00000 0.06568 0.06616 -1.36933 D22 0.08965 -0.00050 0.00000 0.03284 0.03283 0.12248 D23 3.01491 -0.00077 0.00000 -0.04802 -0.04855 2.96636 D24 1.57275 -0.00202 0.00000 0.04844 0.04896 1.62172 D25 3.09789 -0.00203 0.00000 0.01559 0.01564 3.11353 D26 -0.26003 -0.00230 0.00000 -0.06527 -0.06575 -0.32578 D27 1.37268 -0.00889 0.00000 -0.00483 -0.00489 1.36779 D28 -0.10957 -0.00404 0.00000 -0.01536 -0.01533 -0.12490 D29 -2.85649 0.00489 0.00000 -0.02408 -0.02412 -2.88061 D30 -1.63618 -0.00743 0.00000 0.01299 0.01297 -1.62321 D31 -3.11844 -0.00258 0.00000 0.00247 0.00254 -3.11590 D32 0.41783 0.00635 0.00000 -0.00625 -0.00625 0.41158 Item Value Threshold Converged? Maximum Force 0.020597 0.000450 NO RMS Force 0.004889 0.000300 NO Maximum Displacement 0.140444 0.001800 NO RMS Displacement 0.040520 0.001200 NO Predicted change in Energy=-6.713095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012040 0.347022 1.260305 2 1 0 -0.046090 -0.193036 2.190635 3 6 0 1.170618 0.347167 0.545264 4 1 0 2.047133 -0.121404 0.951828 5 1 0 1.312206 0.907994 -0.319137 6 6 0 -1.181241 0.876168 0.785557 7 1 0 -2.086870 0.826085 1.358621 8 1 0 -1.232234 1.413409 -0.115885 9 6 0 -0.420061 -0.494674 -1.564346 10 1 0 -0.412238 0.068466 -2.482226 11 6 0 -1.601108 -0.558520 -0.868071 12 1 0 -2.504997 -0.158667 -1.285715 13 1 0 -1.727112 -1.217623 -0.045783 14 6 0 0.793386 -0.956952 -1.084797 15 1 0 1.672526 -0.843175 -1.692289 16 1 0 0.848006 -1.694291 -0.340253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076260 0.000000 3 C 1.382015 2.116470 0.000000 4 H 2.134192 2.433384 1.073839 0.000000 5 H 2.136107 3.058789 1.040078 1.793078 0.000000 6 C 1.368361 2.099050 2.422566 3.383075 2.727386 7 H 2.131686 2.428093 3.391481 4.260657 3.791477 8 H 2.126019 3.050842 2.710662 3.774905 2.602101 9 C 2.975498 3.785594 2.772979 3.543657 2.553188 10 H 3.774161 4.694473 3.427653 4.228154 2.890929 11 C 2.806266 3.450702 3.240409 4.100337 3.307475 12 H 3.598997 4.258217 4.137451 5.072462 4.079593 13 H 2.663729 2.979460 3.345855 4.054855 3.718927 14 C 2.801529 3.466518 2.121352 2.533350 2.081690 15 H 3.601686 4.295744 2.583693 2.766340 2.254322 16 H 2.732842 3.075479 2.248504 2.362488 2.643447 6 7 8 9 10 6 C 0.000000 7 H 1.072882 0.000000 8 H 1.050631 1.802643 0.000000 9 C 2.825003 3.614746 2.529514 0.000000 10 H 3.452846 4.257990 2.842680 1.076890 0.000000 11 C 2.229148 2.666693 2.142511 1.372496 2.100481 12 H 2.667092 2.852557 2.336632 2.130139 2.421336 13 H 2.317986 2.505697 2.678086 2.130039 3.052731 14 C 3.279894 4.176768 3.265048 1.384241 2.111355 15 H 4.152089 5.121283 4.001856 2.125263 2.408596 16 H 3.463026 4.225159 3.746403 2.132013 3.046896 11 12 13 14 15 11 C 0.000000 12 H 1.072998 0.000000 13 H 1.061344 1.806633 0.000000 14 C 2.437072 3.399553 2.738687 0.000000 15 H 3.387779 4.252711 3.795883 1.074653 0.000000 16 H 2.750769 3.807187 2.635367 1.049284 1.797841 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 1.475497 -0.094789 0.224753 2 1 0 2.071729 -0.125186 1.120253 3 6 0 0.941618 -1.278662 -0.247880 4 1 0 1.181781 -2.208660 0.232284 5 1 0 0.423215 -1.349623 -1.146760 6 6 0 1.174064 1.132146 -0.300778 7 1 0 1.584057 2.031391 0.116763 8 1 0 0.594812 1.246712 -1.169781 9 6 0 -1.458489 0.110018 -0.226211 10 1 0 -2.035911 0.170241 -1.133211 11 6 0 -0.968943 1.281798 0.294388 12 1 0 -1.251352 2.227699 -0.126136 13 1 0 -0.529550 1.320870 1.259716 14 6 0 -1.119719 -1.149913 0.236318 15 1 0 -1.535304 -2.013729 -0.249468 16 1 0 -0.767646 -1.303300 1.212798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6335901 3.7101156 2.3082860 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 229.2444179282 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 -0.000630 0.002221 0.025940 Ang= -2.98 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=4724366. 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) = -231.587534472 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.005243464 0.013583514 0.007387217 2 1 0.000980160 -0.000212559 -0.000535931 3 6 0.001086886 -0.027383287 -0.012283899 4 1 0.000817706 0.003737018 0.001617664 5 1 0.009101952 0.038430820 -0.000805954 6 6 -0.000928066 -0.013703769 -0.002947058 7 1 0.000200268 0.000386350 0.000863044 8 1 0.005343709 0.028593905 0.002496427 9 6 -0.014001476 -0.006917243 -0.007546717 10 1 0.000924343 0.002891586 0.001814115 11 6 0.005594742 -0.008612016 -0.000284602 12 1 -0.000034633 0.000874196 -0.000266919 13 1 -0.002732415 -0.012588594 -0.002748126 14 6 0.001736041 0.005198750 0.011146056 15 1 0.000439673 -0.000530056 0.001230799 16 1 -0.003285427 -0.023748617 0.000863885 ------------------------------------------------------------------- Cartesian Forces: Max 0.038430820 RMS 0.010331146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017738213 RMS 0.003987989 Search for a saddle point. Step number 16 out of a maximum of 86 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 --- -0.12389 -0.00336 0.00392 0.00864 0.01229 Eigenvalues --- 0.01481 0.01632 0.02119 0.02398 0.02603 Eigenvalues --- 0.02829 0.03381 0.03604 0.04064 0.04429 Eigenvalues --- 0.07310 0.07425 0.08367 0.09081 0.10054 Eigenvalues --- 0.10480 0.11995 0.12574 0.14059 0.14885 Eigenvalues --- 0.15249 0.15817 0.20032 0.30365 0.32914 Eigenvalues --- 0.33136 0.35621 0.38646 0.38986 0.39109 Eigenvalues --- 0.40189 0.40261 0.40323 0.40409 0.44312 Eigenvalues --- 0.45945 0.55229 Eigenvectors required to have negative eigenvalues: A7 R10 R7 R6 A8 1 -0.27218 0.26951 0.26128 -0.24160 -0.22006 D27 D30 R2 R13 R14 1 -0.21345 -0.20846 0.19760 -0.19279 0.19127 RFO step: Lambda0=3.122411646D-03 Lambda=-2.80362221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04436556 RMS(Int)= 0.00115386 Iteration 2 RMS(Cart)= 0.00158757 RMS(Int)= 0.00041917 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00041917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 -0.00039 0.00000 -0.00042 -0.00042 2.03341 R2 2.61163 0.00604 0.00000 -0.00849 -0.00827 2.60336 R3 2.58583 -0.00241 0.00000 0.01298 0.01308 2.59891 R4 2.02926 -0.00035 0.00000 0.00008 0.00008 2.02934 R5 1.96546 0.00482 0.00000 0.01794 0.01809 1.98355 R6 3.93382 0.00358 0.00000 0.08406 0.08407 4.01789 R7 4.99539 0.01774 0.00000 0.12642 0.12634 5.12173 R8 2.02745 0.00027 0.00000 0.00011 0.00011 2.02756 R9 1.98540 0.00295 0.00000 -0.00295 -0.00307 1.98233 R10 4.04876 0.00996 0.00000 0.03343 0.03446 4.08322 R11 5.06085 0.01196 0.00000 0.19244 0.19138 5.25223 R12 2.03503 -0.00003 0.00000 -0.00023 -0.00023 2.03479 R13 2.59364 -0.00677 0.00000 0.00657 0.00634 2.59999 R14 2.61584 0.00700 0.00000 -0.00998 -0.01010 2.60574 R15 2.02767 0.00046 0.00000 0.00063 0.00063 2.02830 R16 2.00565 -0.00213 0.00000 -0.00142 -0.00061 2.00504 R17 2.03080 -0.00039 0.00000 -0.00029 -0.00029 2.03051 R18 1.98286 0.00402 0.00000 0.00954 0.00957 1.99243 A1 2.06504 -0.00181 0.00000 -0.00079 -0.00097 2.06406 A2 2.05659 0.00030 0.00000 -0.00418 -0.00437 2.05222 A3 2.15514 0.00124 0.00000 0.00072 0.00040 2.15554 A4 2.09736 0.00055 0.00000 0.00159 0.00162 2.09898 A5 2.14904 -0.00074 0.00000 -0.00128 -0.00144 2.14759 A6 2.02509 -0.00048 0.00000 -0.00183 -0.00176 2.02333 A7 1.35787 -0.00984 0.00000 -0.05628 -0.05619 1.30168 A8 0.99072 -0.00807 0.00000 -0.04161 -0.04159 0.94913 A9 2.11517 -0.00029 0.00000 -0.00250 -0.00303 2.11214 A10 2.13754 -0.00050 0.00000 0.00336 0.00209 2.13963 A11 2.02772 0.00066 0.00000 -0.00586 -0.00633 2.02139 A12 1.40903 -0.00407 0.00000 -0.11543 -0.11597 1.29306 A13 1.02879 -0.00231 0.00000 -0.08668 -0.08609 0.94270 A14 2.05214 0.00139 0.00000 0.00348 0.00364 2.05579 A15 2.05279 0.00029 0.00000 0.00554 0.00575 2.05854 A16 2.16887 -0.00193 0.00000 -0.01251 -0.01323 2.15565 A17 1.55793 -0.00090 0.00000 -0.01861 -0.01960 1.53833 A18 1.50946 -0.00006 0.00000 -0.01707 -0.01733 1.49214 A19 2.10609 -0.00030 0.00000 -0.00434 -0.00495 2.10114 A20 2.12244 -0.00024 0.00000 -0.01150 -0.01304 2.10940 A21 2.01858 0.00004 0.00000 -0.00439 -0.00536 2.01323 A22 1.61753 0.00102 0.00000 0.00229 0.00233 1.61985 A23 1.47985 -0.00441 0.00000 -0.02489 -0.02474 1.45511 A24 2.07823 -0.00012 0.00000 0.00804 0.00811 2.08634 A25 2.12484 -0.00100 0.00000 -0.00204 -0.00223 2.12261 A26 2.01854 -0.00073 0.00000 -0.00842 -0.00833 2.01021 D1 -0.07731 -0.00239 0.00000 -0.01521 -0.01523 -0.09254 D2 -3.04855 0.00247 0.00000 -0.00408 -0.00401 -3.05255 D3 -3.09463 0.00019 0.00000 0.02616 0.02600 -3.06863 D4 0.21733 0.00505 0.00000 0.03729 0.03722 0.25455 D5 0.08650 0.00117 0.00000 0.03432 0.03438 0.12088 D6 -3.13777 -0.00080 0.00000 -0.04099 -0.04102 3.10440 D7 3.10438 -0.00154 0.00000 -0.00664 -0.00637 3.09801 D8 -0.11990 -0.00351 0.00000 -0.08195 -0.08176 -0.20166 D9 -1.68395 -0.00199 0.00000 0.01183 0.01179 -1.67216 D10 -1.79146 -0.00191 0.00000 0.00274 0.00245 -1.78901 D11 1.62149 0.00259 0.00000 0.02222 0.02226 1.64375 D12 1.51398 0.00267 0.00000 0.01314 0.01292 1.52690 D13 1.94681 0.00237 0.00000 -0.01370 -0.01387 1.93294 D14 -2.26010 0.00216 0.00000 -0.00588 -0.00586 -2.26596 D15 1.57016 0.00105 0.00000 0.07241 0.07245 1.64262 D16 1.63430 0.00097 0.00000 0.06160 0.06189 1.69619 D17 -1.65024 -0.00087 0.00000 0.00075 0.00083 -1.64941 D18 -1.58610 -0.00094 0.00000 -0.01007 -0.00974 -1.59584 D19 -2.00506 0.00033 0.00000 -0.02386 -0.02351 -2.02857 D20 2.16994 0.00055 0.00000 -0.02185 -0.02158 2.14836 D21 -1.36933 0.00101 0.00000 0.06184 0.06251 -1.30682 D22 0.12248 0.00041 0.00000 0.03114 0.03108 0.15357 D23 2.96636 -0.00158 0.00000 -0.05110 -0.05150 2.91486 D24 1.62172 -0.00092 0.00000 0.03459 0.03527 1.65699 D25 3.11353 -0.00152 0.00000 0.00388 0.00384 3.11738 D26 -0.32578 -0.00351 0.00000 -0.07835 -0.07874 -0.40452 D27 1.36779 -0.00711 0.00000 -0.04157 -0.04146 1.32633 D28 -0.12490 -0.00263 0.00000 -0.01439 -0.01435 -0.13926 D29 -2.88061 0.00311 0.00000 -0.00535 -0.00531 -2.88592 D30 -1.62321 -0.00527 0.00000 -0.01414 -0.01400 -1.63721 D31 -3.11590 -0.00078 0.00000 0.01304 0.01310 -3.10280 D32 0.41158 0.00495 0.00000 0.02208 0.02214 0.43372 Item Value Threshold Converged? Maximum Force 0.017738 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.155885 0.001800 NO RMS Displacement 0.045463 0.001200 NO Predicted change in Energy=-8.796374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011175 0.340804 1.222481 2 1 0 -0.070670 -0.235777 2.129050 3 6 0 1.182829 0.354714 0.535425 4 1 0 2.049415 -0.128293 0.946465 5 1 0 1.348618 0.951286 -0.312149 6 6 0 -1.180641 0.864406 0.722886 7 1 0 -2.097450 0.796743 1.276130 8 1 0 -1.208997 1.465122 -0.136620 9 6 0 -0.427097 -0.486936 -1.531940 10 1 0 -0.426575 0.098460 -2.435674 11 6 0 -1.596541 -0.551126 -0.809961 12 1 0 -2.506753 -0.150829 -1.214078 13 1 0 -1.719061 -1.265134 -0.034751 14 6 0 0.782758 -0.955098 -1.064569 15 1 0 1.664191 -0.840143 -1.668230 16 1 0 0.837032 -1.710230 -0.330758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076036 0.000000 3 C 1.377638 2.111772 0.000000 4 H 2.131260 2.429983 1.073881 0.000000 5 H 2.139349 3.063160 1.049650 1.800199 0.000000 6 C 1.375283 2.102316 2.425060 3.386547 2.734227 7 H 2.136188 2.429281 3.391794 4.261556 3.797617 8 H 2.132140 3.053212 2.721301 3.785405 2.614619 9 C 2.906025 3.686864 2.752133 3.521964 2.590277 10 H 3.689632 4.590761 3.388699 4.197715 2.896201 11 C 2.727590 3.326486 3.217998 4.069007 3.343505 12 H 3.522277 4.137417 4.114529 5.042532 4.109990 13 H 2.660177 2.908402 3.371939 4.056674 3.794749 14 C 2.745959 3.383040 2.106097 2.516403 2.126178 15 H 3.543684 4.218333 2.552546 2.737108 2.268867 16 H 2.709012 3.008087 2.265798 2.367213 2.710301 6 7 8 9 10 6 C 0.000000 7 H 1.072938 0.000000 8 H 1.049006 1.797760 0.000000 9 C 2.734628 3.510437 2.523651 0.000000 10 H 3.336434 4.130002 2.786683 1.076766 0.000000 11 C 2.127516 2.533661 2.160748 1.375854 2.105641 12 H 2.557558 2.695655 2.335890 2.130487 2.425197 13 H 2.323543 2.472433 2.779360 2.125168 3.048662 14 C 3.218777 4.104073 3.268890 1.378899 2.110072 15 H 4.088519 5.049613 3.989396 2.125280 2.416867 16 H 3.436556 4.180692 3.782430 2.130095 3.049382 11 12 13 14 15 11 C 0.000000 12 H 1.073328 0.000000 13 H 1.061023 1.803594 0.000000 14 C 2.426744 3.389703 2.723187 0.000000 15 H 3.384159 4.251845 3.780908 1.074498 0.000000 16 H 2.737780 3.793796 2.611387 1.054347 1.797241 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 1.439035 0.001565 0.232646 2 1 0 1.983347 0.030139 1.160417 3 6 0 1.026095 -1.223279 -0.243930 4 1 0 1.319172 -2.126169 0.258182 5 1 0 0.559711 -1.347175 -1.176079 6 6 0 1.036767 1.200941 -0.306873 7 1 0 1.351903 2.133052 0.120975 8 1 0 0.530658 1.266855 -1.223346 9 6 0 -1.428936 0.020501 -0.235718 10 1 0 -1.976311 0.051535 -1.162455 11 6 0 -1.002926 1.214954 0.297923 12 1 0 -1.332699 2.145803 -0.122557 13 1 0 -0.644765 1.268546 1.295229 14 6 0 -1.024755 -1.210880 0.235133 15 1 0 -1.369722 -2.103885 -0.252805 16 1 0 -0.692970 -1.341513 1.227354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144951 3.8840426 2.3837753 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 230.9457171121 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.001153 0.002825 -0.033497 Ang= 3.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.595780329 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.002506849 0.013974751 0.010225751 2 1 0.000916896 -0.000127728 -0.000194033 3 6 -0.003161950 -0.018664558 -0.009954714 4 1 0.000783029 0.003540496 0.001763306 5 1 0.007177220 0.030207153 0.004367161 6 6 -0.006249308 -0.019936239 -0.008929336 7 1 0.000868214 0.002469892 0.002429306 8 1 0.005791828 0.029851667 0.002076634 9 6 -0.003266378 -0.009226373 -0.012258065 10 1 0.001053833 0.002931979 0.001952199 11 6 0.001064214 -0.002841628 0.007355199 12 1 -0.000380699 -0.000221969 -0.000787280 13 1 -0.003236799 -0.012794097 -0.001852506 14 6 -0.000856611 0.000083988 0.003898069 15 1 0.000107043 -0.000518794 0.000218927 16 1 -0.003117378 -0.018728541 -0.000310619 ------------------------------------------------------------------- Cartesian Forces: Max 0.030207153 RMS 0.009242020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014955477 RMS 0.003153314 Search for a saddle point. Step number 17 out of a maximum of 86 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 --- -0.12985 -0.00655 0.00395 0.00962 0.01429 Eigenvalues --- 0.01504 0.01668 0.02110 0.02419 0.02672 Eigenvalues --- 0.03268 0.03532 0.03949 0.04263 0.04526 Eigenvalues --- 0.07181 0.07489 0.08285 0.09036 0.10138 Eigenvalues --- 0.10479 0.11928 0.12527 0.14191 0.14810 Eigenvalues --- 0.15164 0.15716 0.19955 0.30220 0.32709 Eigenvalues --- 0.32962 0.35517 0.38641 0.38985 0.39105 Eigenvalues --- 0.40191 0.40261 0.40320 0.40409 0.44241 Eigenvalues --- 0.45759 0.55266 Eigenvectors required to have negative eigenvalues: R6 A7 R10 D30 A12 1 0.27012 0.24582 -0.23393 0.20657 -0.20450 A8 R7 D27 R2 R13 1 0.20066 -0.19660 0.19634 -0.19625 0.19473 RFO step: Lambda0=4.230586491D-05 Lambda=-2.81886572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03087163 RMS(Int)= 0.00100500 Iteration 2 RMS(Cart)= 0.00084098 RMS(Int)= 0.00052359 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00052359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00015 0.00000 -0.00034 -0.00034 2.03307 R2 2.60336 0.00166 0.00000 -0.00006 -0.00038 2.60297 R3 2.59891 0.00144 0.00000 0.00640 0.00617 2.60508 R4 2.02934 -0.00029 0.00000 -0.00055 -0.00055 2.02879 R5 1.98355 0.00222 0.00000 -0.00974 -0.00990 1.97365 R6 4.01789 0.00783 0.00000 0.10459 0.10489 4.12278 R7 5.12173 0.01496 0.00000 0.17278 0.17261 5.29434 R8 2.02756 0.00036 0.00000 -0.00004 -0.00004 2.02751 R9 1.98233 0.00487 0.00000 0.01151 0.01162 1.99396 R10 4.08322 0.00799 0.00000 0.10322 0.10328 4.18650 R11 5.25223 0.01146 0.00000 0.15936 0.15916 5.41139 R12 2.03479 -0.00004 0.00000 -0.00079 -0.00079 2.03401 R13 2.59999 0.00230 0.00000 0.01251 0.01283 2.61282 R14 2.60574 0.00223 0.00000 0.00048 0.00072 2.60646 R15 2.02830 0.00054 0.00000 0.00167 0.00167 2.02997 R16 2.00504 -0.00066 0.00000 -0.00195 -0.00179 2.00325 R17 2.03051 -0.00009 0.00000 0.00021 0.00021 2.03071 R18 1.99243 0.00261 0.00000 0.00675 0.00686 1.99928 A1 2.06406 -0.00099 0.00000 -0.00090 -0.00091 2.06316 A2 2.05222 0.00101 0.00000 0.00843 0.00849 2.06071 A3 2.15554 -0.00041 0.00000 -0.01342 -0.01432 2.14122 A4 2.09898 -0.00008 0.00000 0.00623 0.00532 2.10430 A5 2.14759 0.00031 0.00000 -0.01434 -0.01563 2.13197 A6 2.02333 -0.00092 0.00000 -0.00462 -0.00550 2.01783 A7 1.30168 -0.00242 0.00000 -0.03635 -0.03675 1.26493 A8 0.94913 -0.00133 0.00000 -0.02227 -0.02249 0.92664 A9 2.11214 -0.00047 0.00000 -0.01098 -0.01264 2.09950 A10 2.13963 -0.00103 0.00000 -0.01628 -0.01815 2.12148 A11 2.02139 0.00083 0.00000 0.01249 0.01043 2.03182 A12 1.29306 -0.00267 0.00000 -0.06291 -0.06259 1.23047 A13 0.94270 -0.00122 0.00000 -0.04431 -0.04418 0.89852 A14 2.05579 0.00137 0.00000 0.01251 0.01211 2.06790 A15 2.05854 0.00067 0.00000 0.00915 0.00875 2.06730 A16 2.15565 -0.00243 0.00000 -0.02789 -0.02788 2.12777 A17 1.53833 0.00036 0.00000 0.02144 0.02114 1.55947 A18 1.49214 -0.00073 0.00000 -0.01250 -0.01244 1.47970 A19 2.10114 -0.00099 0.00000 -0.01060 -0.01108 2.09006 A20 2.10940 0.00000 0.00000 -0.00565 -0.00637 2.10303 A21 2.01323 -0.00013 0.00000 -0.00486 -0.00560 2.00763 A22 1.61985 -0.00058 0.00000 -0.03279 -0.03255 1.58731 A23 1.45511 -0.00069 0.00000 0.01301 0.01290 1.46801 A24 2.08634 -0.00048 0.00000 0.00223 0.00224 2.08859 A25 2.12261 -0.00050 0.00000 -0.01329 -0.01347 2.10914 A26 2.01021 -0.00011 0.00000 0.00151 0.00126 2.01147 D1 -0.09254 -0.00262 0.00000 -0.04907 -0.04914 -0.14169 D2 -3.05255 0.00209 0.00000 0.03756 0.03737 -3.01519 D3 -3.06863 0.00014 0.00000 -0.00734 -0.00728 -3.07591 D4 0.25455 0.00485 0.00000 0.07928 0.07922 0.33377 D5 0.12088 0.00230 0.00000 0.04696 0.04638 0.16726 D6 3.10440 -0.00282 0.00000 -0.06762 -0.06730 3.03710 D7 3.09801 -0.00062 0.00000 0.00469 0.00375 3.10176 D8 -0.20166 -0.00574 0.00000 -0.10989 -0.10992 -0.31158 D9 -1.67216 -0.00248 0.00000 -0.06183 -0.06121 -1.73337 D10 -1.78901 -0.00172 0.00000 -0.03994 -0.03948 -1.82850 D11 1.64375 0.00196 0.00000 0.02022 0.02018 1.66393 D12 1.52690 0.00273 0.00000 0.04210 0.04191 1.56881 D13 1.93294 0.00171 0.00000 0.02605 0.02597 1.95891 D14 -2.26596 0.00129 0.00000 0.03165 0.03141 -2.23455 D15 1.64262 0.00277 0.00000 0.04334 0.04291 1.68553 D16 1.69619 0.00259 0.00000 0.03753 0.03773 1.73392 D17 -1.64941 -0.00221 0.00000 -0.06753 -0.06841 -1.71782 D18 -1.59584 -0.00239 0.00000 -0.07333 -0.07360 -1.66944 D19 -2.02857 -0.00107 0.00000 -0.02825 -0.02863 -2.05720 D20 2.14836 -0.00010 0.00000 -0.01626 -0.01606 2.13231 D21 -1.30682 0.00264 0.00000 0.04763 0.04778 -1.25904 D22 0.15357 0.00210 0.00000 0.04685 0.04669 0.20025 D23 2.91486 -0.00136 0.00000 -0.01911 -0.01908 2.89578 D24 1.65699 0.00009 0.00000 0.00725 0.00741 1.66439 D25 3.11738 -0.00045 0.00000 0.00647 0.00631 3.12369 D26 -0.40452 -0.00391 0.00000 -0.05949 -0.05945 -0.46397 D27 1.32633 -0.00296 0.00000 -0.02279 -0.02288 1.30345 D28 -0.13926 -0.00184 0.00000 -0.01921 -0.01917 -0.15843 D29 -2.88592 0.00143 0.00000 0.00857 0.00870 -2.87721 D30 -1.63721 -0.00047 0.00000 0.01733 0.01716 -1.62005 D31 -3.10280 0.00065 0.00000 0.02091 0.02087 -3.08194 D32 0.43372 0.00392 0.00000 0.04870 0.04874 0.48246 Item Value Threshold Converged? Maximum Force 0.014955 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.108909 0.001800 NO RMS Displacement 0.031049 0.001200 NO Predicted change in Energy=-1.040603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017568 0.355600 1.230727 2 1 0 -0.066701 -0.227407 2.133584 3 6 0 1.162995 0.358706 0.521090 4 1 0 2.045325 -0.098652 0.927180 5 1 0 1.316615 0.986328 -0.299453 6 6 0 -1.193922 0.862174 0.720853 7 1 0 -2.099842 0.807163 1.293066 8 1 0 -1.200367 1.516937 -0.106554 9 6 0 -0.415921 -0.497695 -1.547459 10 1 0 -0.405190 0.113381 -2.433461 11 6 0 -1.577119 -0.553472 -0.798984 12 1 0 -2.488756 -0.149409 -1.198465 13 1 0 -1.704580 -1.301504 -0.058738 14 6 0 0.783314 -0.983829 -1.070048 15 1 0 1.674870 -0.872488 -1.659549 16 1 0 0.806731 -1.767862 -0.360079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.377434 2.110881 0.000000 4 H 2.134014 2.435702 1.073588 0.000000 5 H 2.125868 3.050636 1.044413 1.792437 0.000000 6 C 1.378549 2.110361 2.418355 3.385038 2.712790 7 H 2.131586 2.431145 3.382775 4.258730 3.773644 8 H 2.129798 3.057148 2.705720 3.770047 2.579526 9 C 2.933448 3.707436 2.739579 3.512949 2.600293 10 H 3.692586 4.592233 3.353917 4.164600 2.877609 11 C 2.716310 3.314760 3.175357 4.038392 3.315752 12 H 3.501825 4.120071 4.068210 5.007877 4.071728 13 H 2.693459 2.939830 3.363849 4.059640 3.797332 14 C 2.780117 3.399699 2.116194 2.522921 2.181684 15 H 3.567386 4.223394 2.555981 2.725294 2.330966 16 H 2.778349 3.058470 2.329307 2.444875 2.801645 6 7 8 9 10 6 C 0.000000 7 H 1.072914 0.000000 8 H 1.055158 1.808803 0.000000 9 C 2.756768 3.550609 2.598135 0.000000 10 H 3.336538 4.152129 2.831391 1.076349 0.000000 11 C 2.112060 2.549752 2.215400 1.382645 2.118874 12 H 2.526594 2.697037 2.372536 2.130667 2.436292 13 H 2.355851 2.535760 2.863586 2.126745 3.054443 14 C 3.244151 4.135764 3.334238 1.379279 2.115492 15 H 4.111609 5.078150 4.048226 2.127073 2.428482 16 H 3.476796 4.220403 3.857800 2.125576 3.050695 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.060076 1.800342 0.000000 14 C 2.414607 3.379228 2.704308 0.000000 15 H 3.379020 4.251025 3.763952 1.074607 0.000000 16 H 2.711111 3.765968 2.571960 1.057975 1.801106 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 1.437400 -0.208974 0.237457 2 1 0 1.963695 -0.275576 1.173427 3 6 0 0.824408 -1.343368 -0.247018 4 1 0 0.980342 -2.293447 0.227986 5 1 0 0.392905 -1.379181 -1.197450 6 6 0 1.209293 1.043762 -0.290761 7 1 0 1.679614 1.906560 0.139963 8 1 0 0.782569 1.170253 -1.247456 9 6 0 -1.422483 0.224036 -0.251099 10 1 0 -1.921214 0.331224 -1.198888 11 6 0 -0.799474 1.330966 0.295046 12 1 0 -0.974739 2.303391 -0.126387 13 1 0 -0.494844 1.330482 1.310409 14 6 0 -1.213305 -1.047304 0.241192 15 1 0 -1.672819 -1.888245 -0.245064 16 1 0 -0.950543 -1.200169 1.254553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6373034 3.8407884 2.3817003 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 230.5725666032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997196 -0.001573 0.003408 0.074737 Ang= -8.58 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=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604252886 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.005763498 0.006732965 0.005329274 2 1 0.000025669 -0.000122098 -0.000209576 3 6 -0.001723914 -0.017933763 -0.001923737 4 1 0.000552668 0.002448483 0.002006863 5 1 0.006876925 0.028740981 -0.002324247 6 6 -0.004260101 -0.017224244 -0.012929747 7 1 -0.000465313 0.001839109 0.000340710 8 1 0.003573743 0.022934132 0.003911253 9 6 -0.002123665 -0.007239251 -0.003434902 10 1 0.000495570 0.002451358 0.002034631 11 6 -0.001677639 0.002840870 0.003480317 12 1 -0.000599061 -0.000868774 -0.000519261 13 1 -0.002420865 -0.011872256 0.000510104 14 6 -0.002458276 0.001235538 0.002267583 15 1 0.000350646 -0.000458190 0.000483186 16 1 -0.001909884 -0.013504861 0.000977550 ------------------------------------------------------------------- Cartesian Forces: Max 0.028740981 RMS 0.007657995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010629677 RMS 0.003016267 Search for a saddle point. Step number 18 out of a maximum of 86 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 --- -0.12987 0.00111 0.00466 0.00952 0.01412 Eigenvalues --- 0.01470 0.01654 0.02103 0.02471 0.02700 Eigenvalues --- 0.03252 0.03554 0.03983 0.04294 0.05345 Eigenvalues --- 0.07255 0.07480 0.08289 0.09104 0.10375 Eigenvalues --- 0.10875 0.11836 0.12337 0.14596 0.14834 Eigenvalues --- 0.15391 0.15683 0.20026 0.30178 0.32671 Eigenvalues --- 0.32832 0.35551 0.38621 0.38989 0.39105 Eigenvalues --- 0.40192 0.40262 0.40315 0.40411 0.44258 Eigenvalues --- 0.45887 0.55284 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 D30 1 0.28222 0.24365 -0.21668 -0.21225 0.20791 R2 R13 A8 D27 R14 1 -0.19725 0.19715 0.19497 0.19197 -0.19140 RFO step: Lambda0=5.118198556D-05 Lambda=-2.25963339D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.04511057 RMS(Int)= 0.00127749 Iteration 2 RMS(Cart)= 0.00152604 RMS(Int)= 0.00047419 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00047419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00011 0.00000 -0.00032 -0.00032 2.03275 R2 2.60297 -0.00045 0.00000 0.00412 0.00423 2.60720 R3 2.60508 0.00491 0.00000 0.00660 0.00629 2.61137 R4 2.02879 0.00017 0.00000 -0.00012 -0.00012 2.02867 R5 1.97365 0.00799 0.00000 0.02157 0.02189 1.99554 R6 4.12278 0.00515 0.00000 0.07110 0.07175 4.19454 R7 5.29434 0.01063 0.00000 0.16857 0.16810 5.46244 R8 2.02751 0.00048 0.00000 0.00063 0.00063 2.02815 R9 1.99396 0.00112 0.00000 0.00100 0.00067 1.99463 R10 4.18650 0.00227 0.00000 0.05441 0.05439 4.24089 R11 5.41139 0.00938 0.00000 0.13568 0.13551 5.54690 R12 2.03401 -0.00028 0.00000 -0.00022 -0.00022 2.03379 R13 2.61282 0.00037 0.00000 -0.00027 -0.00040 2.61242 R14 2.60646 0.00134 0.00000 0.00655 0.00685 2.61331 R15 2.02997 0.00037 0.00000 0.00109 0.00109 2.03106 R16 2.00325 0.00124 0.00000 0.00523 0.00530 2.00855 R17 2.03071 -0.00002 0.00000 0.00005 0.00005 2.03076 R18 1.99928 0.00231 0.00000 0.01045 0.01087 2.01016 A1 2.06316 -0.00033 0.00000 -0.00068 -0.00060 2.06256 A2 2.06071 -0.00023 0.00000 0.00039 0.00043 2.06114 A3 2.14122 0.00036 0.00000 -0.00520 -0.00579 2.13543 A4 2.10430 0.00045 0.00000 -0.00321 -0.00382 2.10048 A5 2.13197 -0.00149 0.00000 -0.00141 -0.00170 2.13027 A6 2.01783 0.00057 0.00000 -0.00854 -0.00918 2.00865 A7 1.26493 -0.00772 0.00000 -0.10099 -0.10025 1.16468 A8 0.92664 -0.00673 0.00000 -0.08037 -0.07954 0.84710 A9 2.09950 0.00054 0.00000 0.00354 0.00262 2.10212 A10 2.12148 -0.00044 0.00000 -0.02402 -0.02582 2.09566 A11 2.03182 -0.00100 0.00000 -0.00056 -0.00159 2.03024 A12 1.23047 -0.00815 0.00000 -0.09496 -0.09591 1.13456 A13 0.89852 -0.00702 0.00000 -0.07720 -0.07787 0.82065 A14 2.06790 -0.00088 0.00000 -0.00084 -0.00089 2.06700 A15 2.06730 -0.00081 0.00000 -0.00179 -0.00183 2.06547 A16 2.12777 0.00145 0.00000 -0.00286 -0.00315 2.12462 A17 1.55947 -0.00244 0.00000 -0.02222 -0.02309 1.53638 A18 1.47970 0.00090 0.00000 0.01091 0.01098 1.49068 A19 2.09006 0.00025 0.00000 0.00140 0.00153 2.09159 A20 2.10303 -0.00185 0.00000 -0.01684 -0.01722 2.08580 A21 2.00763 0.00043 0.00000 -0.00356 -0.00438 2.00324 A22 1.58731 0.00115 0.00000 0.00058 0.00059 1.58790 A23 1.46801 -0.00218 0.00000 -0.02448 -0.02452 1.44349 A24 2.08859 0.00039 0.00000 -0.00098 -0.00144 2.08714 A25 2.10914 -0.00008 0.00000 -0.00787 -0.00851 2.10063 A26 2.01147 -0.00114 0.00000 -0.00931 -0.00944 2.00202 D1 -0.14169 -0.00102 0.00000 -0.03470 -0.03470 -0.17639 D2 -3.01519 0.00103 0.00000 0.02608 0.02625 -2.98894 D3 -3.07591 0.00018 0.00000 -0.00369 -0.00354 -3.07945 D4 0.33377 0.00223 0.00000 0.05708 0.05741 0.39118 D5 0.16726 0.00221 0.00000 0.04718 0.04707 0.21432 D6 3.03710 -0.00187 0.00000 -0.04500 -0.04470 2.99240 D7 3.10176 0.00100 0.00000 0.01610 0.01581 3.11757 D8 -0.31158 -0.00308 0.00000 -0.07608 -0.07595 -0.38754 D9 -1.73337 0.00112 0.00000 -0.01060 -0.01032 -1.74369 D10 -1.82850 0.00009 0.00000 -0.00971 -0.01002 -1.83851 D11 1.66393 0.00307 0.00000 0.04667 0.04696 1.71089 D12 1.56881 0.00205 0.00000 0.04756 0.04726 1.61607 D13 1.95891 -0.00020 0.00000 0.01738 0.01804 1.97694 D14 -2.23455 0.00016 0.00000 0.01731 0.01765 -2.21690 D15 1.68553 0.00432 0.00000 0.06932 0.06860 1.75413 D16 1.73392 0.00363 0.00000 0.06451 0.06369 1.79761 D17 -1.71782 0.00061 0.00000 -0.01868 -0.01869 -1.73652 D18 -1.66944 -0.00008 0.00000 -0.02349 -0.02360 -1.69304 D19 -2.05720 0.00022 0.00000 0.00107 0.00207 -2.05513 D20 2.13231 -0.00025 0.00000 -0.00210 -0.00123 2.13108 D21 -1.25904 0.00174 0.00000 0.02379 0.02407 -1.23498 D22 0.20025 0.00136 0.00000 0.02346 0.02326 0.22352 D23 2.89578 -0.00151 0.00000 -0.02600 -0.02603 2.86975 D24 1.66439 0.00037 0.00000 -0.00557 -0.00535 1.65905 D25 3.12369 -0.00001 0.00000 -0.00590 -0.00615 3.11754 D26 -0.46397 -0.00289 0.00000 -0.05537 -0.05544 -0.51941 D27 1.30345 -0.00342 0.00000 -0.06216 -0.06218 1.24127 D28 -0.15843 -0.00156 0.00000 -0.03435 -0.03436 -0.19279 D29 -2.87721 0.00096 0.00000 0.01721 0.01730 -2.85991 D30 -1.62005 -0.00204 0.00000 -0.03292 -0.03291 -1.65296 D31 -3.08194 -0.00018 0.00000 -0.00511 -0.00509 -3.08703 D32 0.48246 0.00234 0.00000 0.04645 0.04658 0.52904 Item Value Threshold Converged? Maximum Force 0.010630 0.000450 NO RMS Force 0.003016 0.000300 NO Maximum Displacement 0.131762 0.001800 NO RMS Displacement 0.045890 0.001200 NO Predicted change in Energy=-8.536996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011718 0.335074 1.187207 2 1 0 -0.064593 -0.286040 2.063858 3 6 0 1.173162 0.365798 0.481081 4 1 0 2.058847 -0.084227 0.887888 5 1 0 1.339706 1.051335 -0.304687 6 6 0 -1.192130 0.836973 0.673092 7 1 0 -2.101185 0.777373 1.240481 8 1 0 -1.169201 1.555127 -0.100105 9 6 0 -0.423822 -0.492681 -1.508956 10 1 0 -0.399998 0.133153 -2.384195 11 6 0 -1.590357 -0.545249 -0.768983 12 1 0 -2.499930 -0.141625 -1.175113 13 1 0 -1.726654 -1.326488 -0.061309 14 6 0 0.774034 -0.974566 -1.013631 15 1 0 1.669932 -0.870756 -1.597947 16 1 0 0.783792 -1.785231 -0.324972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.379673 2.112372 0.000000 4 H 2.133693 2.435700 1.073524 0.000000 5 H 2.136615 3.061149 1.055997 1.796914 0.000000 6 C 1.381879 2.113464 2.419397 3.385794 2.722535 7 H 2.136431 2.440595 3.386359 4.262927 3.781842 8 H 2.117893 3.048408 2.690529 3.752854 2.567153 9 C 2.850317 3.596769 2.692136 3.474960 2.635201 10 H 3.598117 4.480334 3.277005 4.098744 2.862513 11 C 2.663410 3.228024 3.166971 4.034161 3.368964 12 H 3.463956 4.054954 4.061042 5.004170 4.113830 13 H 2.694547 2.891594 3.401022 4.095633 3.887909 14 C 2.678852 3.263173 2.046960 2.461549 2.219654 15 H 3.469735 4.093811 2.469455 2.636145 2.340087 16 H 2.723089 2.945138 2.329862 2.447491 2.890598 6 7 8 9 10 6 C 0.000000 7 H 1.073248 0.000000 8 H 1.055511 1.808498 0.000000 9 C 2.668260 3.462078 2.594989 0.000000 10 H 3.235713 4.055530 2.798347 1.076234 0.000000 11 C 2.036837 2.459313 2.244181 1.382435 2.118040 12 H 2.466547 2.615080 2.409449 2.131881 2.438666 13 H 2.346406 2.502231 2.935295 2.118557 3.047354 14 C 3.161093 4.051813 3.318138 1.382903 2.117508 15 H 4.033034 4.999433 4.023570 2.129476 2.431179 16 H 3.431669 4.164213 3.875917 2.128575 3.053187 11 12 13 14 15 11 C 0.000000 12 H 1.074791 0.000000 13 H 1.062880 1.800670 0.000000 14 C 2.415473 3.382115 2.698926 0.000000 15 H 3.379737 4.254194 3.755762 1.074633 0.000000 16 H 2.715011 3.769218 2.565599 1.063730 1.800548 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 1.402941 0.053569 0.253833 2 1 0 1.877608 0.085853 1.218583 3 6 0 1.040494 -1.177381 -0.253012 4 1 0 1.371750 -2.079702 0.225046 5 1 0 0.696760 -1.296133 -1.244413 6 6 0 0.942048 1.239804 -0.284697 7 1 0 1.226315 2.180042 0.147746 8 1 0 0.594928 1.268738 -1.281078 9 6 0 -1.399362 -0.039547 -0.258743 10 1 0 -1.876540 -0.042471 -1.223404 11 6 0 -1.013521 1.173268 0.281012 12 1 0 -1.369789 2.089525 -0.153408 13 1 0 -0.774586 1.233852 1.314914 14 6 0 -0.942352 -1.240974 0.251291 15 1 0 -1.224210 -2.161556 -0.226120 16 1 0 -0.703723 -1.330582 1.284029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6035947 4.0622683 2.4690986 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 232.5634233389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995479 0.002701 0.003810 -0.094871 Ang= 10.90 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=4724595. 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) = -231.611040852 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 0.005202629 0.010570829 0.011950803 2 1 0.000253519 -0.000227371 -0.000090626 3 6 -0.003890028 -0.013477524 -0.005717492 4 1 0.000715806 0.002181161 0.002434014 5 1 0.003976804 0.020585198 0.003218844 6 6 -0.002259804 -0.015723634 -0.008483342 7 1 0.000286969 0.002704934 0.001504392 8 1 0.001241536 0.020309522 0.002034173 9 6 0.001635321 -0.009346939 -0.010854290 10 1 0.000596200 0.002322689 0.001827436 11 6 -0.000292163 0.001991761 0.003984138 12 1 -0.000203406 -0.000942074 -0.000911868 13 1 -0.002978668 -0.009356493 0.000874191 14 6 -0.002538886 -0.000761030 -0.000158054 15 1 -0.000148647 -0.001423511 -0.001041293 16 1 -0.001597183 -0.009407517 -0.000571025 ------------------------------------------------------------------- Cartesian Forces: Max 0.020585198 RMS 0.006711060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008275082 RMS 0.002530875 Search for a saddle point. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12874 0.00117 0.00656 0.00946 0.01358 Eigenvalues --- 0.01450 0.01646 0.02103 0.02471 0.02682 Eigenvalues --- 0.03205 0.03523 0.03938 0.04283 0.06409 Eigenvalues --- 0.07242 0.07417 0.08192 0.09073 0.10227 Eigenvalues --- 0.11045 0.11737 0.12099 0.14545 0.14832 Eigenvalues --- 0.15534 0.16683 0.20969 0.29942 0.32442 Eigenvalues --- 0.32661 0.35425 0.38684 0.39075 0.39174 Eigenvalues --- 0.40198 0.40261 0.40332 0.40410 0.44171 Eigenvalues --- 0.45624 0.55296 Eigenvectors required to have negative eigenvalues: R6 A7 A12 D30 R10 1 0.28510 0.22890 -0.22845 0.20482 -0.20441 D15 R11 R2 R13 R14 1 0.20314 0.19873 -0.19559 0.19521 -0.18998 RFO step: Lambda0=2.266683602D-04 Lambda=-1.55065112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.03764013 RMS(Int)= 0.00133169 Iteration 2 RMS(Cart)= 0.00120821 RMS(Int)= 0.00070842 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00070842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00004 0.00000 -0.00051 -0.00051 2.03224 R2 2.60720 0.00037 0.00000 0.00629 0.00631 2.61351 R3 2.61137 0.00349 0.00000 0.00806 0.00796 2.61933 R4 2.02867 0.00060 0.00000 0.00136 0.00136 2.03003 R5 1.99554 0.00510 0.00000 0.00717 0.00732 2.00287 R6 4.19454 0.00828 0.00000 0.11592 0.11602 4.31056 R7 5.46244 0.00778 0.00000 0.18388 0.18365 5.64608 R8 2.02815 0.00040 0.00000 0.00142 0.00142 2.02956 R9 1.99463 0.00552 0.00000 0.01244 0.01228 2.00691 R10 4.24089 0.00557 0.00000 0.11793 0.11797 4.35885 R11 5.54690 0.00717 0.00000 0.11633 0.11639 5.66330 R12 2.03379 -0.00012 0.00000 -0.00055 -0.00055 2.03324 R13 2.61242 0.00397 0.00000 0.00674 0.00673 2.61915 R14 2.61331 -0.00100 0.00000 0.00300 0.00311 2.61642 R15 2.03106 0.00016 0.00000 0.00140 0.00140 2.03246 R16 2.00855 0.00253 0.00000 0.01253 0.01249 2.02104 R17 2.03076 0.00030 0.00000 0.00098 0.00098 2.03174 R18 2.01016 0.00137 0.00000 0.00709 0.00730 2.01746 A1 2.06256 0.00046 0.00000 0.00102 0.00066 2.06322 A2 2.06114 0.00110 0.00000 0.00204 0.00167 2.06281 A3 2.13543 -0.00217 0.00000 -0.01606 -0.01720 2.11823 A4 2.10048 -0.00068 0.00000 -0.00457 -0.00687 2.09361 A5 2.13027 -0.00041 0.00000 -0.01604 -0.01838 2.11189 A6 2.00865 -0.00002 0.00000 -0.01340 -0.01563 1.99302 A7 1.16468 0.00267 0.00000 -0.06059 -0.06095 1.10373 A8 0.84710 0.00263 0.00000 -0.04636 -0.04619 0.80091 A9 2.10212 -0.00036 0.00000 -0.00981 -0.01169 2.09042 A10 2.09566 0.00064 0.00000 -0.01095 -0.01362 2.08204 A11 2.03024 -0.00166 0.00000 -0.01607 -0.01791 2.01233 A12 1.13456 0.00108 0.00000 -0.03928 -0.03935 1.09521 A13 0.82065 0.00112 0.00000 -0.03369 -0.03350 0.78714 A14 2.06700 0.00052 0.00000 0.00211 0.00172 2.06872 A15 2.06547 0.00090 0.00000 0.00357 0.00327 2.06874 A16 2.12462 -0.00197 0.00000 -0.01812 -0.01901 2.10561 A17 1.53638 0.00172 0.00000 0.04317 0.04309 1.57947 A18 1.49068 -0.00027 0.00000 -0.00655 -0.00651 1.48417 A19 2.09159 -0.00103 0.00000 -0.00478 -0.00477 2.08682 A20 2.08580 0.00057 0.00000 -0.00773 -0.00812 2.07768 A21 2.00324 -0.00043 0.00000 -0.00436 -0.00464 1.99860 A22 1.58790 0.00027 0.00000 -0.01445 -0.01437 1.57353 A23 1.44349 0.00196 0.00000 0.03189 0.03183 1.47532 A24 2.08714 -0.00086 0.00000 -0.00339 -0.00382 2.08332 A25 2.10063 0.00013 0.00000 -0.02152 -0.02239 2.07824 A26 2.00202 0.00000 0.00000 -0.00478 -0.00594 1.99609 D1 -0.17639 -0.00222 0.00000 -0.07775 -0.07759 -0.25398 D2 -2.98894 0.00184 0.00000 0.04878 0.04871 -2.94023 D3 -3.07945 0.00060 0.00000 -0.01470 -0.01457 -3.09402 D4 0.39118 0.00466 0.00000 0.11183 0.11173 0.50292 D5 0.21432 0.00241 0.00000 0.05277 0.05263 0.26695 D6 2.99240 -0.00231 0.00000 -0.06743 -0.06729 2.92512 D7 3.11757 -0.00049 0.00000 -0.01036 -0.01051 3.10706 D8 -0.38754 -0.00521 0.00000 -0.13056 -0.13042 -0.51795 D9 -1.74369 -0.00228 0.00000 -0.07251 -0.07208 -1.81577 D10 -1.83851 -0.00144 0.00000 -0.04577 -0.04511 -1.88363 D11 1.71089 0.00170 0.00000 0.04626 0.04585 1.75674 D12 1.61607 0.00254 0.00000 0.07300 0.07282 1.68889 D13 1.97694 0.00140 0.00000 0.04497 0.04502 2.02196 D14 -2.21690 0.00039 0.00000 0.04184 0.04128 -2.17562 D15 1.75413 0.00249 0.00000 0.05166 0.05095 1.80508 D16 1.79761 0.00281 0.00000 0.06910 0.06895 1.86656 D17 -1.73652 -0.00180 0.00000 -0.06254 -0.06258 -1.79910 D18 -1.69304 -0.00149 0.00000 -0.04510 -0.04458 -1.73762 D19 -2.05513 -0.00102 0.00000 0.02008 0.02059 -2.03454 D20 2.13108 0.00018 0.00000 0.02919 0.02945 2.16053 D21 -1.23498 0.00153 0.00000 0.02062 0.02089 -1.21409 D22 0.22352 0.00232 0.00000 0.03861 0.03849 0.26201 D23 2.86975 0.00021 0.00000 -0.00062 -0.00052 2.86923 D24 1.65905 -0.00086 0.00000 -0.03672 -0.03639 1.62266 D25 3.11754 -0.00007 0.00000 -0.01874 -0.01879 3.09875 D26 -0.51941 -0.00218 0.00000 -0.05797 -0.05780 -0.57721 D27 1.24127 0.00056 0.00000 -0.03792 -0.03770 1.20357 D28 -0.19279 -0.00191 0.00000 -0.06661 -0.06637 -0.25916 D29 -2.85991 -0.00017 0.00000 0.00543 0.00530 -2.85461 D30 -1.65296 0.00300 0.00000 0.01957 0.01979 -1.63317 D31 -3.08703 0.00053 0.00000 -0.00911 -0.00888 -3.09591 D32 0.52904 0.00226 0.00000 0.06292 0.06280 0.59184 Item Value Threshold Converged? Maximum Force 0.008275 0.000450 NO RMS Force 0.002531 0.000300 NO Maximum Displacement 0.116441 0.001800 NO RMS Displacement 0.038069 0.001200 NO Predicted change in Energy=-7.019014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002025 0.353686 1.203446 2 1 0 -0.036799 -0.277894 2.073166 3 6 0 1.161113 0.372959 0.455479 4 1 0 2.066963 -0.037385 0.861753 5 1 0 1.314439 1.103790 -0.296655 6 6 0 -1.199438 0.824045 0.687491 7 1 0 -2.093908 0.767678 1.279283 8 1 0 -1.183676 1.599010 -0.038487 9 6 0 -0.413914 -0.515763 -1.532497 10 1 0 -0.367056 0.127873 -2.393419 11 6 0 -1.584148 -0.544511 -0.790400 12 1 0 -2.485921 -0.130387 -1.205219 13 1 0 -1.740759 -1.345030 -0.098702 14 6 0 0.770714 -0.996552 -1.001013 15 1 0 1.674815 -0.925613 -1.578523 16 1 0 0.739485 -1.827934 -0.331995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075415 0.000000 3 C 1.383010 2.115541 0.000000 4 H 2.133167 2.439504 1.074246 0.000000 5 H 2.132143 3.057932 1.059871 1.791781 0.000000 6 C 1.386089 2.118041 2.414438 3.382573 2.714107 7 H 2.133803 2.440322 3.380772 4.258557 3.770064 8 H 2.118850 3.049127 2.691698 3.748983 2.559780 9 C 2.900168 3.633126 2.687487 3.480808 2.671603 10 H 3.622386 4.497122 3.242158 4.067911 2.859416 11 C 2.699128 3.265790 3.151258 4.039479 3.370829 12 H 3.493670 4.094846 4.038828 5.000977 4.097734 13 H 2.757611 2.959606 3.417524 4.138980 3.920477 14 C 2.698131 3.258700 2.036994 2.463769 2.281051 15 H 3.491096 4.084605 2.467255 2.626343 2.427248 16 H 2.768913 2.964800 2.375251 2.528496 2.987779 6 7 8 9 10 6 C 0.000000 7 H 1.073998 0.000000 8 H 1.062009 1.804482 0.000000 9 C 2.709332 3.517913 2.701271 0.000000 10 H 3.266423 4.108542 2.894273 1.075942 0.000000 11 C 2.050636 2.503056 2.306606 1.385994 2.122047 12 H 2.479582 2.670757 2.459252 2.132801 2.442971 13 H 2.369813 2.546978 2.996888 2.122256 3.053233 14 C 3.169719 4.064274 3.388663 1.384549 2.120766 15 H 4.056778 5.023701 4.112955 2.129057 2.437852 16 H 3.439733 4.166718 3.940639 2.119747 3.049440 11 12 13 14 15 11 C 0.000000 12 H 1.075531 0.000000 13 H 1.069488 1.804163 0.000000 14 C 2.407088 3.376036 2.691301 0.000000 15 H 3.374494 4.252465 3.745921 1.075150 0.000000 16 H 2.693804 3.747990 2.537565 1.067593 1.800793 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 1.426049 -0.107187 0.255701 2 1 0 1.883175 -0.147501 1.228289 3 6 0 0.890500 -1.271665 -0.263813 4 1 0 1.136019 -2.219150 0.178903 5 1 0 0.594578 -1.330647 -1.279824 6 6 0 1.085682 1.134861 -0.256854 7 1 0 1.492287 2.024471 0.186697 8 1 0 0.820672 1.219127 -1.281809 9 6 0 -1.419183 0.102361 -0.265567 10 1 0 -1.861743 0.132770 -1.245805 11 6 0 -0.893942 1.272275 0.260174 12 1 0 -1.144754 2.216098 -0.190447 13 1 0 -0.684326 1.322499 1.307715 14 6 0 -1.071397 -1.128258 0.265091 15 1 0 -1.457674 -2.024835 -0.185339 16 1 0 -0.884489 -1.207153 1.313231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6198062 3.9823650 2.4467645 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 231.6804273621 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998499 -0.000546 0.002941 0.054682 Ang= -6.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616375137 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.002308130 0.002685766 0.002712375 2 1 0.000224360 -0.000138079 0.000205795 3 6 0.001365308 -0.010195581 -0.005455830 4 1 0.000370745 0.000694944 0.001822183 5 1 0.002052622 0.014497378 0.000874589 6 6 0.002978246 -0.006402845 -0.004448366 7 1 -0.000678512 -0.000001705 -0.000198362 8 1 0.000238758 0.011889216 0.000825108 9 6 -0.003323260 -0.000838635 -0.001562933 10 1 0.000291948 0.001387816 0.001093922 11 6 -0.000713006 -0.001653935 0.002278184 12 1 0.000007549 -0.000627829 -0.000153936 13 1 -0.001791322 -0.004118771 -0.000523821 14 6 0.001144285 -0.001462962 0.001854388 15 1 0.000185248 -0.000623771 -0.000331707 16 1 -0.000044838 -0.005091006 0.001008410 ------------------------------------------------------------------- Cartesian Forces: Max 0.014497378 RMS 0.003730461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005265212 RMS 0.001704776 Search for a saddle point. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12904 0.00475 0.00835 0.01119 0.01422 Eigenvalues --- 0.01435 0.01659 0.02104 0.02468 0.02663 Eigenvalues --- 0.03175 0.03581 0.03906 0.04279 0.06384 Eigenvalues --- 0.07263 0.07386 0.08233 0.09057 0.09995 Eigenvalues --- 0.11087 0.11493 0.11826 0.14316 0.14693 Eigenvalues --- 0.15443 0.17203 0.21843 0.29984 0.32310 Eigenvalues --- 0.32667 0.35410 0.38678 0.39079 0.39228 Eigenvalues --- 0.40197 0.40264 0.40324 0.40413 0.44165 Eigenvalues --- 0.45717 0.55310 Eigenvectors required to have negative eigenvalues: R6 A7 A12 R10 D30 1 -0.27489 -0.23651 0.21885 0.21437 -0.20115 D15 R2 R13 R14 R11 1 -0.20048 0.19645 -0.19532 0.19101 -0.18952 RFO step: Lambda0=8.779860884D-07 Lambda=-6.97598903D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03535897 RMS(Int)= 0.00148955 Iteration 2 RMS(Cart)= 0.00140387 RMS(Int)= 0.00058707 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00058706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03224 0.00024 0.00000 0.00034 0.00034 2.03258 R2 2.61351 0.00223 0.00000 0.00741 0.00701 2.62052 R3 2.61933 0.00016 0.00000 -0.00043 -0.00075 2.61858 R4 2.03003 0.00074 0.00000 0.00130 0.00130 2.03133 R5 2.00287 0.00377 0.00000 0.01039 0.01052 2.01338 R6 4.31056 0.00245 0.00000 0.10519 0.10493 4.41549 R7 5.64608 0.00399 0.00000 0.15446 0.15430 5.80039 R8 2.02956 0.00046 0.00000 0.00234 0.00234 2.03190 R9 2.00691 0.00192 0.00000 0.01444 0.01428 2.02118 R10 4.35885 0.00164 0.00000 0.07820 0.07872 4.43757 R11 5.66330 0.00459 0.00000 0.13929 0.13919 5.80249 R12 2.03324 -0.00003 0.00000 -0.00020 -0.00020 2.03303 R13 2.61915 -0.00016 0.00000 0.00691 0.00731 2.62646 R14 2.61642 0.00329 0.00000 0.01192 0.01223 2.62865 R15 2.03246 -0.00019 0.00000 0.00082 0.00082 2.03328 R16 2.02104 -0.00099 0.00000 0.00120 0.00135 2.02239 R17 2.03174 0.00029 0.00000 0.00190 0.00190 2.03364 R18 2.01746 0.00099 0.00000 0.01083 0.01091 2.02836 A1 2.06322 -0.00023 0.00000 0.00196 0.00236 2.06558 A2 2.06281 0.00010 0.00000 0.00952 0.00986 2.07267 A3 2.11823 0.00013 0.00000 -0.01893 -0.02024 2.09798 A4 2.09361 0.00020 0.00000 -0.00368 -0.00544 2.08817 A5 2.11189 -0.00267 0.00000 -0.04513 -0.04678 2.06510 A6 1.99302 0.00171 0.00000 0.00579 0.00329 1.99632 A7 1.10373 -0.00527 0.00000 -0.09280 -0.09349 1.01023 A8 0.80091 -0.00496 0.00000 -0.07981 -0.08059 0.72032 A9 2.09042 -0.00058 0.00000 -0.00416 -0.00433 2.08609 A10 2.08204 0.00109 0.00000 -0.00667 -0.00746 2.07457 A11 2.01233 -0.00072 0.00000 -0.01161 -0.01198 2.00035 A12 1.09521 -0.00513 0.00000 -0.07673 -0.07612 1.01909 A13 0.78714 -0.00418 0.00000 -0.06018 -0.05964 0.72751 A14 2.06872 -0.00079 0.00000 -0.00316 -0.00341 2.06531 A15 2.06874 -0.00064 0.00000 -0.00637 -0.00640 2.06234 A16 2.10561 0.00136 0.00000 0.00165 0.00153 2.10714 A17 1.57947 -0.00203 0.00000 -0.02027 -0.02022 1.55925 A18 1.48417 0.00020 0.00000 -0.00105 -0.00150 1.48266 A19 2.08682 -0.00016 0.00000 -0.01262 -0.01269 2.07413 A20 2.07768 0.00004 0.00000 0.00186 0.00173 2.07941 A21 1.99860 -0.00037 0.00000 -0.00455 -0.00489 1.99371 A22 1.57353 0.00007 0.00000 -0.02146 -0.02207 1.55146 A23 1.47532 -0.00025 0.00000 0.00747 0.00774 1.48306 A24 2.08332 -0.00003 0.00000 -0.00635 -0.00618 2.07714 A25 2.07824 0.00056 0.00000 0.00169 0.00182 2.08007 A26 1.99609 -0.00085 0.00000 -0.00703 -0.00749 1.98860 D1 -0.25398 -0.00052 0.00000 -0.05296 -0.05234 -0.30632 D2 -2.94023 0.00098 0.00000 0.05474 0.05423 -2.88600 D3 -3.09402 -0.00054 0.00000 -0.02664 -0.02559 -3.11961 D4 0.50292 0.00095 0.00000 0.08105 0.08098 0.58389 D5 0.26695 0.00052 0.00000 0.02933 0.02942 0.29637 D6 2.92512 -0.00018 0.00000 -0.02538 -0.02526 2.89985 D7 3.10706 0.00049 0.00000 0.00176 0.00129 3.10835 D8 -0.51795 -0.00020 0.00000 -0.05295 -0.05340 -0.57135 D9 -1.81577 -0.00007 0.00000 -0.05725 -0.05588 -1.87165 D10 -1.88363 -0.00098 0.00000 -0.05312 -0.05209 -1.93571 D11 1.75674 0.00163 0.00000 0.04603 0.04653 1.80328 D12 1.68889 0.00072 0.00000 0.05016 0.05033 1.73922 D13 2.02196 -0.00043 0.00000 0.01660 0.01585 2.03782 D14 -2.17562 -0.00045 0.00000 0.01216 0.01159 -2.16404 D15 1.80508 0.00160 0.00000 0.03252 0.03197 1.83705 D16 1.86656 0.00163 0.00000 0.03134 0.03099 1.89755 D17 -1.79910 0.00094 0.00000 -0.01791 -0.01814 -1.81724 D18 -1.73762 0.00098 0.00000 -0.01909 -0.01912 -1.75674 D19 -2.03454 0.00016 0.00000 -0.01154 -0.01128 -2.04582 D20 2.16053 0.00013 0.00000 -0.00083 -0.00064 2.15988 D21 -1.21409 0.00150 0.00000 0.04787 0.04820 -1.16589 D22 0.26201 0.00058 0.00000 0.03570 0.03585 0.29785 D23 2.86923 -0.00054 0.00000 0.00297 0.00307 2.87231 D24 1.62266 0.00109 0.00000 0.01761 0.01788 1.64053 D25 3.09875 0.00017 0.00000 0.00544 0.00553 3.10428 D26 -0.57721 -0.00095 0.00000 -0.02729 -0.02725 -0.60446 D27 1.20357 -0.00097 0.00000 -0.02944 -0.02915 1.17442 D28 -0.25916 -0.00071 0.00000 -0.02626 -0.02604 -0.28521 D29 -2.85461 0.00017 0.00000 -0.00078 -0.00067 -2.85527 D30 -1.63317 -0.00054 0.00000 0.00027 0.00061 -1.63256 D31 -3.09591 -0.00028 0.00000 0.00346 0.00372 -3.09219 D32 0.59184 0.00060 0.00000 0.02894 0.02910 0.62093 Item Value Threshold Converged? Maximum Force 0.005265 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.109617 0.001800 NO RMS Displacement 0.035934 0.001200 NO Predicted change in Energy=-3.355597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008914 0.339800 1.176851 2 1 0 -0.052603 -0.317371 2.027218 3 6 0 1.152016 0.359249 0.418657 4 1 0 2.061736 -0.040193 0.828952 5 1 0 1.294200 1.161797 -0.267532 6 6 0 -1.193968 0.827782 0.649911 7 1 0 -2.094134 0.779221 1.235978 8 1 0 -1.154816 1.644571 -0.039502 9 6 0 -0.414028 -0.518476 -1.503457 10 1 0 -0.363617 0.151001 -2.344098 11 6 0 -1.584641 -0.550380 -0.754885 12 1 0 -2.482676 -0.135324 -1.177927 13 1 0 -1.751977 -1.367024 -0.083748 14 6 0 0.779080 -1.003693 -0.978097 15 1 0 1.678167 -0.923555 -1.564037 16 1 0 0.756057 -1.859435 -0.330574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075596 0.000000 3 C 1.386720 2.120469 0.000000 4 H 2.133780 2.446037 1.074935 0.000000 5 H 2.111877 3.044289 1.065437 1.798935 0.000000 6 C 1.385693 2.123926 2.403464 3.374172 2.672873 7 H 2.131837 2.448760 3.373704 4.255392 3.726623 8 H 2.120149 3.055392 2.680193 3.733476 2.506541 9 C 2.843379 3.554819 2.630099 3.434864 2.696084 10 H 3.543803 4.407324 3.158058 3.998392 2.842920 11 C 2.647063 3.184577 3.113506 4.008103 3.384788 12 H 3.448221 4.026333 4.000585 4.968732 4.095868 13 H 2.746020 2.906169 3.415495 4.139795 3.963320 14 C 2.658892 3.192906 1.986861 2.416395 2.336578 15 H 3.457568 4.032386 2.419400 2.579505 2.485366 16 H 2.773833 2.931054 2.375014 2.521693 3.069432 6 7 8 9 10 6 C 0.000000 7 H 1.075236 0.000000 8 H 1.069564 1.804992 0.000000 9 C 2.656635 3.465729 2.714903 0.000000 10 H 3.179875 4.025705 2.857956 1.075833 0.000000 11 C 2.006342 2.447644 2.348261 1.389860 2.123308 12 H 2.435023 2.610421 2.495446 2.128868 2.435642 13 H 2.380504 2.542659 3.070547 2.127373 3.056326 14 C 3.146049 4.041815 3.410896 1.391024 2.122506 15 H 4.027146 4.996978 4.116463 2.131911 2.435580 16 H 3.461948 4.188100 4.001777 2.131415 3.057745 11 12 13 14 15 11 C 0.000000 12 H 1.075967 0.000000 13 H 1.070202 1.802286 0.000000 14 C 2.417125 3.381279 2.708896 0.000000 15 H 3.382293 4.252412 3.762155 1.076154 0.000000 16 H 2.715241 3.765629 2.567806 1.073364 1.802107 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 1.353320 -0.350580 0.277322 2 1 0 1.749626 -0.460541 1.271182 3 6 0 0.619186 -1.397957 -0.258439 4 1 0 0.692260 -2.377007 0.179289 5 1 0 0.429559 -1.397977 -1.306866 6 6 0 1.248070 0.921770 -0.261371 7 1 0 1.798663 1.732035 0.181857 8 1 0 1.071376 1.024997 -1.311176 9 6 0 -1.346197 0.349714 -0.276752 10 1 0 -1.728448 0.452513 -1.277119 11 6 0 -0.625863 1.407159 0.266057 12 1 0 -0.702841 2.377307 -0.192846 13 1 0 -0.454259 1.433163 1.322091 14 6 0 -1.241548 -0.930223 0.257809 15 1 0 -1.775832 -1.737462 -0.212312 16 1 0 -1.121912 -1.046323 1.318147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003970 4.1261467 2.5095292 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 232.9392512228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995910 -0.000106 0.005431 0.090188 Ang= -10.37 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=4724677. 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) = -231.618525140 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -0.000345311 0.003122286 0.007064251 2 1 -0.000693495 -0.000012359 -0.000055897 3 6 0.001851046 -0.005474432 -0.000341116 4 1 0.000499866 0.001136173 0.001437241 5 1 0.003208645 0.006716141 -0.001788922 6 6 0.001051808 -0.003156421 0.001202361 7 1 -0.000120168 0.000515125 0.000164821 8 1 -0.000427353 0.004622117 0.000757452 9 6 -0.004316922 -0.005764920 -0.003741594 10 1 -0.000053892 0.000595505 0.000559753 11 6 0.002446404 0.000750611 -0.006209398 12 1 -0.000312489 -0.000879368 -0.000169315 13 1 -0.000755583 -0.002495116 0.001159918 14 6 -0.001067158 0.002443601 0.001012601 15 1 -0.000570257 -0.001137713 -0.000833144 16 1 -0.000395141 -0.000981232 -0.000219012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007064251 RMS 0.002594954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005897891 RMS 0.002017246 Search for a saddle point. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12870 0.00276 0.00537 0.01172 0.01370 Eigenvalues --- 0.01488 0.01638 0.02093 0.02511 0.02774 Eigenvalues --- 0.03228 0.03790 0.04023 0.04581 0.06320 Eigenvalues --- 0.07256 0.07369 0.08211 0.09051 0.09855 Eigenvalues --- 0.11023 0.11096 0.11580 0.14178 0.14599 Eigenvalues --- 0.15289 0.17459 0.23435 0.29759 0.32175 Eigenvalues --- 0.32582 0.35330 0.38683 0.39080 0.39548 Eigenvalues --- 0.40196 0.40260 0.40367 0.40422 0.44113 Eigenvalues --- 0.45684 0.55301 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 D30 1 0.25848 0.24906 -0.21839 -0.21258 0.20010 D15 R2 R13 R14 D27 1 0.19833 -0.19655 0.19363 -0.19242 0.18772 RFO step: Lambda0=3.838660039D-05 Lambda=-5.08509146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.05354495 RMS(Int)= 0.00277824 Iteration 2 RMS(Cart)= 0.00278032 RMS(Int)= 0.00083349 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00083345 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 -0.00001 0.00000 -0.00058 -0.00058 2.03200 R2 2.62052 0.00440 0.00000 0.02178 0.02267 2.64319 R3 2.61858 0.00166 0.00000 0.01737 0.01776 2.63634 R4 2.03133 0.00055 0.00000 0.00465 0.00465 2.03598 R5 2.01338 0.00590 0.00000 0.02681 0.02705 2.04044 R6 4.41549 0.00417 0.00000 0.17464 0.17567 4.59116 R7 5.80039 0.00051 0.00000 0.10408 0.10346 5.90384 R8 2.03190 0.00017 0.00000 0.00152 0.00152 2.03342 R9 2.02118 0.00306 0.00000 -0.00757 -0.00763 2.01355 R10 4.43757 0.00461 0.00000 0.09973 0.09888 4.53645 R11 5.80249 0.00088 0.00000 0.07619 0.07653 5.87902 R12 2.03303 -0.00007 0.00000 0.00066 0.00066 2.03369 R13 2.62646 -0.00303 0.00000 -0.01447 -0.01536 2.61110 R14 2.62865 0.00082 0.00000 -0.01338 -0.01375 2.61490 R15 2.03328 -0.00001 0.00000 0.00024 0.00024 2.03353 R16 2.02239 0.00257 0.00000 0.01176 0.01146 2.03385 R17 2.03364 -0.00011 0.00000 0.00138 0.00138 2.03502 R18 2.02836 0.00072 0.00000 0.00397 0.00447 2.03284 A1 2.06558 0.00084 0.00000 -0.01614 -0.01743 2.04814 A2 2.07267 -0.00060 0.00000 -0.02894 -0.02998 2.04269 A3 2.09798 -0.00079 0.00000 0.02887 0.03034 2.12833 A4 2.08817 -0.00065 0.00000 -0.04486 -0.04772 2.04045 A5 2.06510 0.00150 0.00000 0.05621 0.05458 2.11968 A6 1.99632 -0.00136 0.00000 -0.07586 -0.07739 1.91893 A7 1.01023 0.00440 0.00000 -0.04177 -0.04117 0.96906 A8 0.72032 0.00377 0.00000 -0.04439 -0.04298 0.67733 A9 2.08609 -0.00040 0.00000 -0.01931 -0.02076 2.06533 A10 2.07457 0.00119 0.00000 0.00328 0.00163 2.07620 A11 2.00035 -0.00122 0.00000 -0.02830 -0.02938 1.97097 A12 1.01909 0.00588 0.00000 -0.03061 -0.03140 0.98769 A13 0.72751 0.00470 0.00000 -0.03030 -0.03027 0.69723 A14 2.06531 0.00086 0.00000 0.00326 0.00310 2.06841 A15 2.06234 0.00068 0.00000 0.00179 0.00175 2.06409 A16 2.10714 -0.00195 0.00000 -0.01702 -0.01765 2.08949 A17 1.55925 0.00228 0.00000 0.05903 0.05747 1.61672 A18 1.48266 0.00168 0.00000 0.00555 0.00553 1.48819 A19 2.07413 0.00020 0.00000 0.01379 0.01343 2.08756 A20 2.07941 0.00020 0.00000 -0.02855 -0.02894 2.05048 A21 1.99371 -0.00018 0.00000 -0.00568 -0.00564 1.98807 A22 1.55146 0.00436 0.00000 0.07028 0.07111 1.62257 A23 1.48306 -0.00034 0.00000 0.00701 0.00720 1.49026 A24 2.07714 -0.00058 0.00000 -0.00108 -0.00216 2.07498 A25 2.08007 0.00012 0.00000 -0.01694 -0.01775 2.06232 A26 1.98860 -0.00022 0.00000 0.00347 0.00441 1.99301 D1 -0.30632 -0.00072 0.00000 -0.09151 -0.09175 -0.39807 D2 -2.88600 0.00068 0.00000 0.05576 0.05561 -2.83039 D3 -3.11961 0.00124 0.00000 -0.03098 -0.03192 3.13165 D4 0.58389 0.00265 0.00000 0.11628 0.11544 0.69933 D5 0.29637 0.00079 0.00000 0.04113 0.04074 0.33712 D6 2.89985 -0.00045 0.00000 -0.05717 -0.05756 2.84229 D7 3.10835 -0.00092 0.00000 -0.01720 -0.01663 3.09172 D8 -0.57135 -0.00216 0.00000 -0.11550 -0.11493 -0.68628 D9 -1.87165 0.00087 0.00000 -0.01686 -0.01789 -1.88955 D10 -1.93571 0.00028 0.00000 -0.04489 -0.04599 -1.98170 D11 1.80328 0.00204 0.00000 0.11601 0.11474 1.91802 D12 1.73922 0.00145 0.00000 0.08798 0.08665 1.82587 D13 2.03782 0.00064 0.00000 -0.04222 -0.04118 1.99664 D14 -2.16404 -0.00041 0.00000 -0.05165 -0.04978 -2.21381 D15 1.83705 0.00072 0.00000 0.05684 0.05687 1.89392 D16 1.89755 0.00065 0.00000 0.07948 0.07995 1.97750 D17 -1.81724 -0.00026 0.00000 -0.03473 -0.03449 -1.85173 D18 -1.75674 -0.00034 0.00000 -0.01208 -0.01141 -1.76815 D19 -2.04582 -0.00015 0.00000 0.04568 0.04636 -1.99946 D20 2.15988 0.00000 0.00000 0.03850 0.03811 2.19799 D21 -1.16589 -0.00251 0.00000 -0.00277 -0.00274 -1.16863 D22 0.29785 0.00066 0.00000 0.03536 0.03537 0.33322 D23 2.87231 0.00101 0.00000 -0.00525 -0.00503 2.86728 D24 1.64053 -0.00374 0.00000 -0.04244 -0.04239 1.59814 D25 3.10428 -0.00057 0.00000 -0.00431 -0.00428 3.10000 D26 -0.60446 -0.00021 0.00000 -0.04493 -0.04468 -0.64913 D27 1.17442 0.00011 0.00000 -0.03136 -0.03126 1.14316 D28 -0.28521 -0.00198 0.00000 -0.07886 -0.07897 -0.36418 D29 -2.85527 -0.00063 0.00000 -0.05241 -0.05210 -2.90738 D30 -1.63256 0.00130 0.00000 0.00796 0.00803 -1.62453 D31 -3.09219 -0.00079 0.00000 -0.03953 -0.03968 -3.13187 D32 0.62093 0.00055 0.00000 -0.01309 -0.01282 0.60812 Item Value Threshold Converged? Maximum Force 0.005898 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.250179 0.001800 NO RMS Displacement 0.054821 0.001200 NO Predicted change in Energy=-2.706039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009164 0.366706 1.172619 2 1 0 -0.036302 -0.309240 2.007646 3 6 0 1.186465 0.376881 0.417460 4 1 0 2.080227 0.021468 0.902901 5 1 0 1.426589 1.198603 -0.240550 6 6 0 -1.205358 0.814542 0.652375 7 1 0 -2.084281 0.737429 1.268335 8 1 0 -1.211794 1.676437 0.025929 9 6 0 -0.431360 -0.540855 -1.539666 10 1 0 -0.371021 0.128525 -2.380176 11 6 0 -1.589564 -0.550779 -0.786237 12 1 0 -2.497537 -0.149575 -1.201689 13 1 0 -1.744227 -1.385032 -0.124084 14 6 0 0.748500 -1.010678 -0.990164 15 1 0 1.645117 -0.988363 -1.586205 16 1 0 0.695266 -1.838096 -0.304785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075287 0.000000 3 C 1.398716 2.120050 0.000000 4 H 2.116893 2.410295 1.077396 0.000000 5 H 2.167531 3.077016 1.079752 1.766457 0.000000 6 C 1.395090 2.113371 2.442857 3.389218 2.805702 7 H 2.128170 2.415847 3.398788 4.241376 3.849107 8 H 2.126272 3.041694 2.755683 3.787533 2.694513 9 C 2.893824 3.576750 2.699988 3.548296 2.857515 10 H 3.581009 4.422291 3.211574 4.098618 2.992402 11 C 2.689764 3.205737 3.164771 4.080198 3.529205 12 H 3.491051 4.047593 4.058407 5.041278 4.259125 13 H 2.797215 2.935747 3.462162 4.202308 4.091798 14 C 2.668602 3.177231 2.024484 2.534268 2.429537 15 H 3.481905 4.025437 2.467574 2.721163 2.577084 16 H 2.741279 2.867042 2.380973 2.614306 3.124180 6 7 8 9 10 6 C 0.000000 7 H 1.076038 0.000000 8 H 1.065524 1.785089 0.000000 9 C 2.690951 3.500147 2.824279 0.000000 10 H 3.219178 4.076476 2.981992 1.076182 0.000000 11 C 2.020228 2.474973 2.400587 1.381734 2.118240 12 H 2.456991 2.656798 2.548431 2.129887 2.447089 13 H 2.394033 2.561114 3.111042 2.107161 3.044093 14 C 3.137981 4.022604 3.477900 1.383747 2.117367 15 H 4.048075 5.003515 4.226355 2.124661 2.437753 16 H 3.400737 4.102915 4.012255 2.115904 3.051526 11 12 13 14 15 11 C 0.000000 12 H 1.076095 0.000000 13 H 1.076265 1.804179 0.000000 14 C 2.391576 3.364966 2.665319 0.000000 15 H 3.360742 4.244173 3.712519 1.076886 0.000000 16 H 2.666351 3.721496 2.487780 1.075731 1.807290 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 1.402553 0.195552 0.265767 2 1 0 1.779568 0.248786 1.271385 3 6 0 1.142579 -1.075650 -0.256596 4 1 0 1.665024 -1.903744 0.192952 5 1 0 1.040061 -1.237913 -1.319152 6 6 0 0.793146 1.342056 -0.244554 7 1 0 0.999319 2.284888 0.231280 8 1 0 0.658503 1.429364 -1.297925 9 6 0 -1.411520 -0.200468 -0.280474 10 1 0 -1.791465 -0.270566 -1.284912 11 6 0 -1.146938 1.052402 0.238663 12 1 0 -1.594584 1.920467 -0.213065 13 1 0 -1.020053 1.131759 1.304472 14 6 0 -0.798421 -1.313470 0.267330 15 1 0 -1.007288 -2.282454 -0.153536 16 1 0 -0.617484 -1.323123 1.327692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5856999 4.0015611 2.4525698 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 231.3025482210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980235 0.003605 0.002486 -0.197788 Ang= 22.82 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=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) = -231.617330301 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0018 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 -0.001975518 0.000637273 -0.007557684 2 1 0.001332480 0.000103676 0.001195393 3 6 -0.000982914 0.007394049 0.005348116 4 1 -0.000787186 -0.007716218 -0.002395439 5 1 -0.008806343 -0.002155694 -0.000619874 6 6 0.006477377 -0.002580507 0.005641684 7 1 -0.000505302 -0.002000441 -0.000256502 8 1 0.000863959 0.004171858 -0.006371694 9 6 0.002310430 0.008833659 -0.002907258 10 1 -0.000205550 -0.000847312 -0.000527610 11 6 -0.007285748 -0.003666988 0.005069486 12 1 0.000298255 0.000130712 0.000085812 13 1 -0.001608909 0.002053030 0.000523557 14 6 0.009289355 -0.004089236 0.003138736 15 1 0.000142759 -0.000041467 0.001496144 16 1 0.001442854 -0.000226395 -0.001862864 ------------------------------------------------------------------- Cartesian Forces: Max 0.009289355 RMS 0.003963089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007410003 RMS 0.002778500 Search for a saddle point. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12827 0.00323 0.00716 0.01247 0.01468 Eigenvalues --- 0.01587 0.01888 0.02104 0.02530 0.02890 Eigenvalues --- 0.03237 0.03788 0.04007 0.05614 0.06609 Eigenvalues --- 0.07182 0.07772 0.08294 0.09164 0.09876 Eigenvalues --- 0.10645 0.11196 0.11595 0.13980 0.14510 Eigenvalues --- 0.15270 0.17054 0.24529 0.29748 0.32332 Eigenvalues --- 0.32721 0.35659 0.38721 0.39076 0.39599 Eigenvalues --- 0.40198 0.40265 0.40386 0.40424 0.44102 Eigenvalues --- 0.46707 0.55314 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 D30 1 -0.26906 -0.23170 0.21997 0.20210 -0.20204 D15 R2 R13 R14 D27 1 -0.20181 0.19653 -0.19415 0.19214 -0.18835 RFO step: Lambda0=5.969875536D-07 Lambda=-4.67992502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05449530 RMS(Int)= 0.00347407 Iteration 2 RMS(Cart)= 0.00267040 RMS(Int)= 0.00045637 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00045633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00081 0.00000 0.00198 0.00198 2.03397 R2 2.64319 -0.00626 0.00000 -0.02153 -0.02111 2.62208 R3 2.63634 -0.00543 0.00000 -0.01939 -0.01922 2.61712 R4 2.03598 0.00081 0.00000 -0.00016 -0.00016 2.03582 R5 2.04044 -0.00137 0.00000 0.00593 0.00601 2.04645 R6 4.59116 -0.00463 0.00000 -0.03208 -0.03119 4.55996 R7 5.90384 0.00028 0.00000 0.03469 0.03398 5.93782 R8 2.03342 0.00041 0.00000 0.00075 0.00075 2.03417 R9 2.01355 0.00524 0.00000 0.01084 0.01079 2.02434 R10 4.53645 -0.00121 0.00000 0.05581 0.05511 4.59156 R11 5.87902 0.00092 0.00000 0.04424 0.04469 5.92371 R12 2.03369 -0.00013 0.00000 -0.00018 -0.00018 2.03351 R13 2.61110 0.00738 0.00000 0.02458 0.02416 2.63526 R14 2.61490 0.00667 0.00000 0.02993 0.02976 2.64466 R15 2.03353 -0.00024 0.00000 0.00004 0.00004 2.03357 R16 2.03385 -0.00203 0.00000 0.00263 0.00232 2.03616 R17 2.03502 -0.00071 0.00000 -0.00235 -0.00235 2.03267 R18 2.03284 -0.00168 0.00000 -0.00141 -0.00080 2.03203 A1 2.04814 -0.00023 0.00000 0.02969 0.02923 2.07738 A2 2.04269 0.00137 0.00000 0.02991 0.02973 2.07242 A3 2.12833 -0.00065 0.00000 -0.06965 -0.06923 2.05910 A4 2.04045 0.00066 0.00000 0.03701 0.03724 2.07769 A5 2.11968 -0.00671 0.00000 -0.09373 -0.09340 2.02629 A6 1.91893 0.00668 0.00000 0.08631 0.08701 2.00594 A7 0.96906 -0.00251 0.00000 -0.00106 -0.00211 0.96695 A8 0.67733 -0.00182 0.00000 0.00274 0.00349 0.68082 A9 2.06533 -0.00070 0.00000 -0.00096 -0.00082 2.06451 A10 2.07620 -0.00118 0.00000 -0.03936 -0.04047 2.03573 A11 1.97097 0.00257 0.00000 0.02054 0.02053 1.99150 A12 0.98769 -0.00254 0.00000 -0.02189 -0.02181 0.96588 A13 0.69723 -0.00159 0.00000 -0.02244 -0.02202 0.67522 A14 2.06841 -0.00202 0.00000 -0.02031 -0.02031 2.04810 A15 2.06409 -0.00054 0.00000 -0.01920 -0.01898 2.04511 A16 2.08949 0.00281 0.00000 0.02757 0.02689 2.11638 A17 1.61672 -0.00499 0.00000 -0.03766 -0.03841 1.57831 A18 1.48819 -0.00003 0.00000 0.00122 0.00100 1.48919 A19 2.08756 -0.00056 0.00000 -0.01034 -0.01044 2.07712 A20 2.05048 0.00279 0.00000 0.03396 0.03369 2.08416 A21 1.98807 -0.00105 0.00000 -0.00036 -0.00073 1.98734 A22 1.62257 -0.00741 0.00000 -0.06547 -0.06471 1.55787 A23 1.49026 0.00296 0.00000 0.05152 0.05127 1.54153 A24 2.07498 0.00006 0.00000 -0.00707 -0.00672 2.06826 A25 2.06232 0.00032 0.00000 0.00881 0.00797 2.07029 A26 1.99301 -0.00012 0.00000 -0.02073 -0.02090 1.97211 D1 -0.39807 0.00328 0.00000 0.04886 0.04871 -0.34936 D2 -2.83039 -0.00040 0.00000 -0.03171 -0.03208 -2.86247 D3 3.13165 0.00153 0.00000 0.07039 0.06977 -3.08177 D4 0.69933 -0.00215 0.00000 -0.01017 -0.01102 0.68831 D5 0.33712 -0.00050 0.00000 0.00502 0.00472 0.34183 D6 2.84229 0.00157 0.00000 -0.02044 -0.02078 2.82151 D7 3.09172 0.00091 0.00000 -0.01641 -0.01630 3.07543 D8 -0.68628 0.00297 0.00000 -0.04187 -0.04179 -0.72808 D9 -1.88955 -0.00361 0.00000 -0.02845 -0.02942 -1.91896 D10 -1.98170 -0.00119 0.00000 0.01786 0.01719 -1.96451 D11 1.91802 -0.00534 0.00000 -0.09235 -0.09276 1.82526 D12 1.82587 -0.00292 0.00000 -0.04604 -0.04615 1.77971 D13 1.99664 0.00178 0.00000 0.07656 0.07768 2.07431 D14 -2.21381 0.00236 0.00000 0.07439 0.07391 -2.13990 D15 1.89392 0.00058 0.00000 0.05051 0.05087 1.94480 D16 1.97750 0.00105 0.00000 0.04688 0.04731 2.02481 D17 -1.85173 0.00150 0.00000 0.02038 0.02024 -1.83149 D18 -1.76815 0.00197 0.00000 0.01675 0.01667 -1.75147 D19 -1.99946 0.00030 0.00000 -0.02204 -0.02150 -2.02096 D20 2.19799 0.00052 0.00000 -0.01427 -0.01406 2.18394 D21 -1.16863 0.00214 0.00000 0.00778 0.00796 -1.16067 D22 0.33322 -0.00073 0.00000 -0.01222 -0.01226 0.32097 D23 2.86728 0.00099 0.00000 0.02837 0.02872 2.89600 D24 1.59814 0.00274 0.00000 -0.03157 -0.03131 1.56683 D25 3.10000 -0.00013 0.00000 -0.05157 -0.05153 3.04847 D26 -0.64913 0.00159 0.00000 -0.01098 -0.01055 -0.65968 D27 1.14316 0.00124 0.00000 -0.00407 -0.00376 1.13941 D28 -0.36418 0.00193 0.00000 -0.02682 -0.02687 -0.39106 D29 -2.90738 0.00150 0.00000 0.01358 0.01379 -2.89359 D30 -1.62453 0.00097 0.00000 0.03545 0.03575 -1.58878 D31 -3.13187 0.00165 0.00000 0.01270 0.01264 -3.11924 D32 0.60812 0.00122 0.00000 0.05310 0.05330 0.66141 Item Value Threshold Converged? Maximum Force 0.007410 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.305222 0.001800 NO RMS Displacement 0.055171 0.001200 NO Predicted change in Energy=-2.566598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008708 0.367148 1.208478 2 1 0 -0.035952 -0.299260 2.052513 3 6 0 1.149240 0.377266 0.418306 4 1 0 2.068649 -0.013012 0.821994 5 1 0 1.265073 1.229201 -0.240126 6 6 0 -1.176904 0.806842 0.643685 7 1 0 -2.076429 0.743089 1.231479 8 1 0 -1.119575 1.679374 0.024863 9 6 0 -0.421739 -0.557850 -1.526636 10 1 0 -0.354770 0.134282 -2.347872 11 6 0 -1.602808 -0.559822 -0.785180 12 1 0 -2.487365 -0.119531 -1.211478 13 1 0 -1.803557 -1.376731 -0.111870 14 6 0 0.781065 -1.016757 -0.977771 15 1 0 1.669774 -0.975887 -1.582361 16 1 0 0.756474 -1.870383 -0.324316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076332 0.000000 3 C 1.387547 2.129085 0.000000 4 H 2.130082 2.454682 1.077309 0.000000 5 H 2.102389 3.047139 1.082933 1.821243 0.000000 6 C 1.384918 2.123683 2.376189 3.352248 2.631114 7 H 2.118882 2.433955 3.346643 4.233325 3.683417 8 H 2.096641 3.033249 2.645336 3.696534 2.441193 9 C 2.919204 3.609156 2.669309 3.466258 2.773805 10 H 3.582452 4.433170 3.157978 3.992832 2.874949 11 C 2.725973 3.251989 3.146471 4.044948 3.423803 12 H 3.510473 4.085996 4.015955 4.990352 4.104070 13 H 2.840552 2.994983 3.475140 4.210203 4.027881 14 C 2.700261 3.219463 2.006958 2.429923 2.413029 15 H 3.514494 4.071810 2.470758 2.620525 2.613004 16 H 2.813389 2.957311 2.399516 2.546695 3.142161 6 7 8 9 10 6 C 0.000000 7 H 1.076435 0.000000 8 H 1.071233 1.802255 0.000000 9 C 2.672630 3.469530 2.810568 0.000000 10 H 3.174533 4.018272 2.932935 1.076086 0.000000 11 C 2.022577 2.447204 2.429749 1.394519 2.116928 12 H 2.452979 2.623170 2.575936 2.135008 2.429769 13 H 2.394065 2.524417 3.134694 2.140455 3.062981 14 C 3.128622 4.017850 3.447728 1.399496 2.119479 15 H 4.029514 4.990653 4.173015 2.133610 2.432542 16 H 3.441295 4.156450 4.030169 2.134596 3.057502 11 12 13 14 15 11 C 0.000000 12 H 1.076116 0.000000 13 H 1.077491 1.804794 0.000000 14 C 2.434899 3.397392 2.749480 0.000000 15 H 3.393877 4.260599 3.793027 1.075641 0.000000 16 H 2.737915 3.791442 2.615834 1.075306 1.793576 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 1.442611 0.038790 0.279578 2 1 0 1.834150 0.045744 1.282144 3 6 0 1.001819 -1.159918 -0.262720 4 1 0 1.343596 -2.086090 0.168545 5 1 0 0.872155 -1.177337 -1.337721 6 6 0 0.933579 1.215223 -0.244722 7 1 0 1.224206 2.145322 0.212622 8 1 0 0.835880 1.263434 -1.310400 9 6 0 -1.423335 -0.044662 -0.269186 10 1 0 -1.778573 -0.065507 -1.284731 11 6 0 -1.028362 1.189486 0.246139 12 1 0 -1.358421 2.089203 -0.243350 13 1 0 -0.886218 1.298269 1.308659 14 6 0 -0.933679 -1.243523 0.261433 15 1 0 -1.251810 -2.169644 -0.183646 16 1 0 -0.790758 -1.315773 1.324747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167153 3.9919957 2.4621543 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 231.4837431904 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998424 -0.002312 -0.000330 0.056080 Ang= -6.44 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) = -231.617411477 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0018 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 -0.004099455 -0.013283437 -0.004160292 2 1 0.000451329 -0.000062671 -0.000469115 3 6 0.009235859 0.004850063 -0.003500461 4 1 0.000412369 0.002690943 -0.000843340 5 1 0.003510973 -0.007083279 0.000774981 6 6 -0.005807945 0.006761591 0.010356782 7 1 -0.001113035 0.001255977 -0.001077822 8 1 -0.003856458 -0.000383723 -0.006067386 9 6 0.000203955 0.002994734 0.006753919 10 1 -0.000491613 -0.001280244 -0.001542229 11 6 0.007619550 -0.001207904 0.000160357 12 1 0.000361571 -0.000596911 -0.000571813 13 1 0.001374347 0.001735012 -0.001397940 14 6 -0.007874938 0.000267371 0.000164287 15 1 0.000800829 0.002430475 0.000481791 16 1 -0.000727338 0.000912003 0.000938280 ------------------------------------------------------------------- Cartesian Forces: Max 0.013283437 RMS 0.004190876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008026333 RMS 0.002873742 Search for a saddle point. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12814 -0.00502 0.00697 0.01341 0.01488 Eigenvalues --- 0.01666 0.02035 0.02518 0.02752 0.02972 Eigenvalues --- 0.03393 0.03777 0.04704 0.05539 0.06811 Eigenvalues --- 0.07286 0.08222 0.08805 0.09281 0.10446 Eigenvalues --- 0.10990 0.11172 0.11895 0.13883 0.14410 Eigenvalues --- 0.16210 0.17653 0.24883 0.29763 0.32269 Eigenvalues --- 0.32691 0.35714 0.38853 0.39079 0.39691 Eigenvalues --- 0.40201 0.40282 0.40399 0.40439 0.44092 Eigenvalues --- 0.48272 0.55374 Eigenvectors required to have negative eigenvalues: A7 R6 R10 A12 R14 1 0.25353 0.25151 -0.24451 -0.20101 -0.20070 D13 R2 A8 R13 R7 1 -0.19869 -0.19224 0.19068 0.18896 -0.18741 RFO step: Lambda0=9.212360259D-05 Lambda=-5.04813903D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.07229795 RMS(Int)= 0.00505511 Iteration 2 RMS(Cart)= 0.00568998 RMS(Int)= 0.00170085 Iteration 3 RMS(Cart)= 0.00003170 RMS(Int)= 0.00170053 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00170053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03397 -0.00035 0.00000 -0.00029 -0.00029 2.03369 R2 2.62208 0.00803 0.00000 0.00756 0.00827 2.63035 R3 2.61712 0.00607 0.00000 0.03074 0.03251 2.64963 R4 2.03582 -0.00094 0.00000 -0.00020 -0.00020 2.03562 R5 2.04645 -0.00470 0.00000 -0.00564 -0.00595 2.04050 R6 4.55996 -0.00252 0.00000 0.04943 0.04794 4.60791 R7 5.93782 -0.00201 0.00000 0.08910 0.08967 6.02750 R8 2.03417 0.00027 0.00000 0.00482 0.00482 2.03899 R9 2.02434 0.00306 0.00000 0.02398 0.02448 2.04881 R10 4.59156 -0.00045 0.00000 0.08318 0.08608 4.67764 R11 5.92371 -0.00157 0.00000 0.10507 0.10290 6.02661 R12 2.03351 0.00032 0.00000 0.00055 0.00055 2.03405 R13 2.63526 -0.00566 0.00000 -0.00219 -0.00293 2.63233 R14 2.64466 -0.00433 0.00000 -0.02272 -0.02452 2.62014 R15 2.03357 -0.00031 0.00000 0.00088 0.00088 2.03445 R16 2.03616 -0.00144 0.00000 0.01254 0.01424 2.05041 R17 2.03267 0.00048 0.00000 -0.00020 -0.00020 2.03247 R18 2.03203 0.00095 0.00000 -0.00319 -0.00361 2.02843 A1 2.07738 -0.00196 0.00000 -0.01773 -0.01876 2.05862 A2 2.07242 -0.00138 0.00000 -0.02995 -0.03161 2.04081 A3 2.05910 0.00432 0.00000 0.04629 0.04995 2.10905 A4 2.07769 0.00083 0.00000 0.00801 0.00687 2.08456 A5 2.02629 0.00498 0.00000 0.01596 0.01300 2.03929 A6 2.00594 -0.00428 0.00000 0.02550 0.02523 2.03117 A7 0.96695 -0.00478 0.00000 -0.04807 -0.04915 0.91780 A8 0.68082 -0.00492 0.00000 -0.03906 -0.03867 0.64215 A9 2.06451 0.00166 0.00000 -0.03218 -0.03267 2.03184 A10 2.03573 0.00463 0.00000 0.10603 0.10578 2.14152 A11 1.99150 -0.00303 0.00000 -0.07479 -0.07314 1.91836 A12 0.96588 -0.00333 0.00000 -0.05878 -0.05995 0.90594 A13 0.67522 -0.00292 0.00000 -0.03914 -0.03369 0.64153 A14 2.04810 0.00116 0.00000 -0.00117 -0.00083 2.04728 A15 2.04511 0.00173 0.00000 0.01597 0.01550 2.06061 A16 2.11638 -0.00217 0.00000 -0.03220 -0.03324 2.08314 A17 1.57831 0.00455 0.00000 0.11773 0.11995 1.69826 A18 1.48919 -0.00252 0.00000 -0.09396 -0.09337 1.39582 A19 2.07712 0.00046 0.00000 -0.00841 -0.00778 2.06935 A20 2.08416 -0.00108 0.00000 -0.01512 -0.01875 2.06542 A21 1.98734 -0.00052 0.00000 -0.00250 -0.00158 1.98575 A22 1.55787 0.00468 0.00000 -0.00105 -0.00377 1.55410 A23 1.54153 -0.00430 0.00000 0.03363 0.03354 1.57506 A24 2.06826 0.00053 0.00000 0.01669 0.01664 2.08490 A25 2.07029 -0.00081 0.00000 -0.03501 -0.03560 2.03469 A26 1.97211 0.00012 0.00000 -0.01644 -0.01705 1.95506 D1 -0.34936 0.00101 0.00000 0.04003 0.04035 -0.30901 D2 -2.86247 0.00002 0.00000 -0.04870 -0.04739 -2.90986 D3 -3.08177 -0.00125 0.00000 0.05062 0.04910 -3.03267 D4 0.68831 -0.00224 0.00000 -0.03811 -0.03864 0.64967 D5 0.34183 -0.00148 0.00000 -0.03116 -0.03048 0.31135 D6 2.82151 0.00234 0.00000 -0.05967 -0.05919 2.76233 D7 3.07543 0.00064 0.00000 -0.03887 -0.03633 3.03910 D8 -0.72808 0.00446 0.00000 -0.06738 -0.06504 -0.79311 D9 -1.91896 0.00463 0.00000 0.03072 0.02898 -1.88998 D10 -1.96451 0.00262 0.00000 0.06186 0.06133 -1.90319 D11 1.82526 0.00201 0.00000 -0.04818 -0.04957 1.77569 D12 1.77971 0.00000 0.00000 -0.01704 -0.01723 1.76248 D13 2.07431 -0.00111 0.00000 0.03960 0.03895 2.11326 D14 -2.13990 -0.00064 0.00000 0.05531 0.05488 -2.08502 D15 1.94480 -0.00652 0.00000 0.00383 0.00767 1.95247 D16 2.02481 -0.00435 0.00000 0.10313 0.10683 2.13164 D17 -1.83149 -0.00126 0.00000 -0.01124 -0.00964 -1.84113 D18 -1.75147 0.00091 0.00000 0.08807 0.08951 -1.66196 D19 -2.02096 0.00202 0.00000 0.13293 0.12656 -1.89441 D20 2.18394 0.00187 0.00000 0.14844 0.14829 2.33222 D21 -1.16067 0.00073 0.00000 0.05032 0.04966 -1.11101 D22 0.32097 0.00036 0.00000 0.00862 0.00839 0.32935 D23 2.89600 -0.00201 0.00000 -0.04216 -0.04285 2.85315 D24 1.56683 0.00310 0.00000 0.00779 0.00753 1.57436 D25 3.04847 0.00273 0.00000 -0.03390 -0.03374 3.01473 D26 -0.65968 0.00036 0.00000 -0.08468 -0.08498 -0.74466 D27 1.13941 -0.00088 0.00000 -0.04451 -0.04568 1.09372 D28 -0.39106 0.00149 0.00000 -0.08165 -0.08149 -0.47254 D29 -2.89359 0.00171 0.00000 -0.01864 -0.01918 -2.91277 D30 -1.58878 -0.00312 0.00000 0.00179 0.00057 -1.58821 D31 -3.11924 -0.00075 0.00000 -0.03534 -0.03523 3.12871 D32 0.66141 -0.00053 0.00000 0.02767 0.02707 0.68849 Item Value Threshold Converged? Maximum Force 0.008026 0.000450 NO RMS Force 0.002874 0.000300 NO Maximum Displacement 0.348608 0.001800 NO RMS Displacement 0.075468 0.001200 NO Predicted change in Energy=-2.116689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016260 0.368092 1.150513 2 1 0 -0.026170 -0.349739 1.951190 3 6 0 1.170339 0.411324 0.373544 4 1 0 2.075350 -0.040210 0.744273 5 1 0 1.291400 1.268063 -0.272429 6 6 0 -1.207796 0.829387 0.645696 7 1 0 -2.073931 0.673230 1.269904 8 1 0 -1.304051 1.765974 0.108109 9 6 0 -0.388445 -0.568971 -1.520935 10 1 0 -0.305963 0.121718 -2.342352 11 6 0 -1.562146 -0.533291 -0.771595 12 1 0 -2.433369 -0.069294 -1.201376 13 1 0 -1.788418 -1.377292 -0.128362 14 6 0 0.781059 -1.023582 -0.930996 15 1 0 1.685599 -1.063069 -1.511535 16 1 0 0.690167 -1.864371 -0.269941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076180 0.000000 3 C 1.391922 2.121277 0.000000 4 H 2.138128 2.443122 1.077204 0.000000 5 H 2.112035 3.049222 1.079786 1.832986 0.000000 6 C 1.402122 2.119172 2.429890 3.397788 2.698401 7 H 2.115718 2.388293 3.375995 4.242855 3.749409 8 H 2.187213 3.083206 2.833396 3.884244 2.670035 9 C 2.859809 3.497850 2.641938 3.388368 2.784840 10 H 3.516338 4.328401 3.104744 3.901811 2.854865 11 C 2.645441 3.131528 3.109681 3.971443 3.411270 12 H 3.423941 3.976421 3.962080 4.910697 4.065140 13 H 2.817578 2.913059 3.493608 4.180668 4.062503 14 C 2.618082 3.068009 1.977959 2.334253 2.438400 15 H 3.452740 3.928034 2.448030 2.507352 2.669261 16 H 2.730519 2.782207 2.413178 2.504981 3.189613 6 7 8 9 10 6 C 0.000000 7 H 1.078986 0.000000 8 H 1.084186 1.771037 0.000000 9 C 2.705741 3.488941 2.990666 0.000000 10 H 3.200396 4.059344 3.115207 1.076374 0.000000 11 C 1.997792 2.425971 2.475300 1.392967 2.115256 12 H 2.391931 2.605333 2.521571 2.129204 2.421604 13 H 2.409506 2.498260 3.189145 2.133675 3.057198 14 C 3.142451 3.984232 3.634425 1.386520 2.117843 15 H 4.075140 4.988507 4.423204 2.132107 2.461767 16 H 3.420087 4.055957 4.159235 2.099155 3.038374 11 12 13 14 15 11 C 0.000000 12 H 1.076584 0.000000 13 H 1.085028 1.810574 0.000000 14 C 2.399251 3.363974 2.715059 0.000000 15 H 3.372836 4.248492 3.752426 1.075536 0.000000 16 H 2.663897 3.721068 2.529956 1.073397 1.781720 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 1.227573 -0.646684 0.288751 2 1 0 1.487249 -0.812058 1.319956 3 6 0 0.298237 -1.502611 -0.295346 4 1 0 0.083421 -2.449141 0.171884 5 1 0 0.212504 -1.468251 -1.371175 6 6 0 1.435120 0.643567 -0.219306 7 1 0 2.098582 1.280611 0.344790 8 1 0 1.541696 0.845592 -1.279158 9 6 0 -1.269775 0.623663 -0.283939 10 1 0 -1.572177 0.759122 -1.308041 11 6 0 -0.314117 1.502044 0.221555 12 1 0 -0.149196 2.434121 -0.291345 13 1 0 -0.192868 1.567571 1.297794 14 6 0 -1.390436 -0.641692 0.269916 15 1 0 -2.135786 -1.316969 -0.111175 16 1 0 -1.293047 -0.710316 1.336681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711161 4.1110564 2.5035807 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 232.2817426661 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968412 -0.001797 0.007307 0.249241 Ang= -28.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724664. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613996172 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0018 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 -0.004019247 0.004860358 -0.002392963 2 1 0.000277754 0.000186823 0.000023425 3 6 -0.004032656 -0.003324249 0.003132131 4 1 0.000778839 0.007759705 0.003189519 5 1 0.003683994 -0.006656060 -0.001441380 6 6 0.001052668 -0.001767641 0.012036620 7 1 0.000388079 -0.001412546 0.000228595 8 1 0.008691594 -0.009587639 -0.005353802 9 6 -0.004978036 0.012421659 0.000527653 10 1 0.000258168 -0.002056315 -0.001947925 11 6 -0.005635965 -0.001654557 -0.000957413 12 1 -0.001051726 -0.003798658 -0.002038725 13 1 0.001831359 0.007728318 -0.001531170 14 6 -0.000500929 -0.008437913 -0.009039022 15 1 0.001308157 0.004378417 -0.000315214 16 1 0.001947947 0.001360299 0.005879672 ------------------------------------------------------------------- Cartesian Forces: Max 0.012421659 RMS 0.004751003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012743131 RMS 0.003971184 Search for a saddle point. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12699 -0.00561 0.01285 0.01413 0.01504 Eigenvalues --- 0.01658 0.02094 0.02537 0.02720 0.02960 Eigenvalues --- 0.03583 0.03762 0.05020 0.05840 0.07073 Eigenvalues --- 0.07382 0.08414 0.09308 0.09739 0.10644 Eigenvalues --- 0.11064 0.11186 0.11967 0.13615 0.14441 Eigenvalues --- 0.16229 0.17844 0.26677 0.29820 0.32171 Eigenvalues --- 0.32802 0.35656 0.38900 0.39080 0.39895 Eigenvalues --- 0.40199 0.40297 0.40414 0.40615 0.44068 Eigenvalues --- 0.48486 0.55385 Eigenvectors required to have negative eigenvalues: R6 A7 R10 R14 D15 1 -0.25129 -0.24669 0.23608 0.20059 -0.19352 D13 D24 D27 R2 D30 1 0.19253 -0.19035 -0.18976 0.18882 -0.18873 RFO step: Lambda0=1.139740534D-07 Lambda=-9.48472588D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.09388493 RMS(Int)= 0.00588281 Iteration 2 RMS(Cart)= 0.00741642 RMS(Int)= 0.00139635 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00139627 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00139627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03369 -0.00012 0.00000 -0.00070 -0.00070 2.03299 R2 2.63035 -0.00196 0.00000 -0.00180 -0.00136 2.62899 R3 2.64963 -0.00795 0.00000 -0.00464 -0.00433 2.64529 R4 2.03562 -0.00150 0.00000 0.00154 0.00154 2.03716 R5 2.04050 0.00041 0.00000 -0.00168 -0.00118 2.03932 R6 4.60791 0.00222 0.00000 -0.07584 -0.07613 4.53178 R7 6.02750 -0.00292 0.00000 -0.10377 -0.10428 5.92322 R8 2.03899 0.00003 0.00000 -0.00425 -0.00425 2.03474 R9 2.04881 0.00283 0.00000 -0.01051 -0.01089 2.03792 R10 4.67764 -0.00130 0.00000 -0.14562 -0.14419 4.53345 R11 6.02661 -0.00465 0.00000 -0.09839 -0.09949 5.92712 R12 2.03405 0.00019 0.00000 -0.00095 -0.00095 2.03310 R13 2.63233 0.00057 0.00000 -0.00292 -0.00337 2.62896 R14 2.62014 0.00700 0.00000 -0.00616 -0.00649 2.61365 R15 2.03445 0.00003 0.00000 -0.00104 -0.00104 2.03341 R16 2.05041 -0.00252 0.00000 -0.01211 -0.01074 2.03967 R17 2.03247 0.00111 0.00000 -0.00035 -0.00035 2.03212 R18 2.02843 0.00575 0.00000 -0.00914 -0.00846 2.01997 A1 2.05862 0.00025 0.00000 -0.00302 -0.00278 2.05584 A2 2.04081 0.00098 0.00000 0.00821 0.00842 2.04922 A3 2.10905 -0.00114 0.00000 0.00445 0.00338 2.11243 A4 2.08456 0.00036 0.00000 -0.02102 -0.02154 2.06302 A5 2.03929 0.00239 0.00000 0.03187 0.03234 2.07163 A6 2.03117 -0.00458 0.00000 -0.04563 -0.04692 1.98425 A7 0.91780 0.01274 0.00000 0.04385 0.04058 0.95838 A8 0.64215 0.01032 0.00000 0.03807 0.03921 0.68136 A9 2.03184 0.00140 0.00000 0.02974 0.02947 2.06132 A10 2.14152 -0.00752 0.00000 -0.01982 -0.02143 2.12009 A11 1.91836 0.00442 0.00000 0.03832 0.03761 1.95596 A12 0.90594 0.01097 0.00000 0.06413 0.06018 0.96612 A13 0.64153 0.00970 0.00000 0.03569 0.04079 0.68232 A14 2.04728 0.00105 0.00000 0.01742 0.01703 2.06431 A15 2.06061 -0.00126 0.00000 0.01151 0.01146 2.07207 A16 2.08314 0.00072 0.00000 0.00604 0.00270 2.08584 A17 1.69826 -0.00683 0.00000 -0.10264 -0.10549 1.59277 A18 1.39582 0.00780 0.00000 0.07527 0.07711 1.47293 A19 2.06935 -0.00210 0.00000 0.01512 0.01720 2.08655 A20 2.06542 0.00202 0.00000 -0.00310 -0.00412 2.06130 A21 1.98575 0.00047 0.00000 -0.00584 -0.00627 1.97948 A22 1.55410 0.00269 0.00000 0.05277 0.05034 1.60444 A23 1.57506 -0.00298 0.00000 -0.05978 -0.05820 1.51686 A24 2.08490 -0.00043 0.00000 -0.01012 -0.00887 2.07603 A25 2.03469 0.00574 0.00000 -0.00420 -0.00328 2.03142 A26 1.95506 -0.00048 0.00000 0.02686 0.02562 1.98068 D1 -0.30901 -0.00269 0.00000 -0.01331 -0.01304 -0.32205 D2 -2.90986 0.00224 0.00000 0.06751 0.06728 -2.84258 D3 -3.03267 -0.00317 0.00000 -0.04082 -0.03974 -3.07240 D4 0.64967 0.00176 0.00000 0.03999 0.04058 0.69025 D5 0.31135 0.00010 0.00000 0.04034 0.04025 0.35160 D6 2.76233 -0.00072 0.00000 0.13239 0.13260 2.89493 D7 3.03910 0.00041 0.00000 0.06502 0.06428 3.10338 D8 -0.79311 -0.00041 0.00000 0.15706 0.15664 -0.63648 D9 -1.88998 0.00261 0.00000 -0.03118 -0.03043 -1.92042 D10 -1.90319 -0.00110 0.00000 -0.10384 -0.10117 -2.00435 D11 1.77569 0.00592 0.00000 0.04039 0.03988 1.81557 D12 1.76248 0.00222 0.00000 -0.03227 -0.03085 1.73163 D13 2.11326 -0.00186 0.00000 -0.12950 -0.13124 1.98202 D14 -2.08502 -0.00226 0.00000 -0.13886 -0.14107 -2.22609 D15 1.95247 0.00442 0.00000 -0.09824 -0.09993 1.85254 D16 2.13164 -0.00122 0.00000 -0.20912 -0.20910 1.92254 D17 -1.84113 0.00298 0.00000 -0.01254 -0.01370 -1.85483 D18 -1.66196 -0.00267 0.00000 -0.12341 -0.12287 -1.78484 D19 -1.89441 -0.00295 0.00000 -0.14589 -0.14586 -2.04026 D20 2.33222 -0.00212 0.00000 -0.17872 -0.17623 2.15599 D21 -1.11101 -0.00496 0.00000 -0.00736 -0.00634 -1.11735 D22 0.32935 0.00017 0.00000 0.02470 0.02404 0.35339 D23 2.85315 0.00099 0.00000 0.03316 0.03359 2.88674 D24 1.57436 -0.00411 0.00000 0.07696 0.07744 1.65180 D25 3.01473 0.00102 0.00000 0.10902 0.10781 3.12254 D26 -0.74466 0.00184 0.00000 0.11748 0.11737 -0.62729 D27 1.09372 0.00147 0.00000 0.07230 0.07303 1.16675 D28 -0.47254 0.00337 0.00000 0.11096 0.11153 -0.36102 D29 -2.91277 -0.00355 0.00000 0.08217 0.08172 -2.83105 D30 -1.58821 0.00002 0.00000 -0.01416 -0.01255 -1.60075 D31 3.12871 0.00191 0.00000 0.02450 0.02595 -3.12852 D32 0.68849 -0.00501 0.00000 -0.00430 -0.00385 0.68463 Item Value Threshold Converged? Maximum Force 0.012743 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.273898 0.001800 NO RMS Displacement 0.094536 0.001200 NO Predicted change in Energy=-6.213406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014783 0.361890 1.165569 2 1 0 -0.092252 -0.327297 1.987999 3 6 0 1.160897 0.354715 0.421817 4 1 0 2.037212 -0.096457 0.858447 5 1 0 1.378716 1.201084 -0.211274 6 6 0 -1.207371 0.857463 0.625509 7 1 0 -2.097157 0.807496 1.229785 8 1 0 -1.214661 1.708488 -0.036831 9 6 0 -0.409191 -0.528802 -1.514321 10 1 0 -0.381923 0.148689 -2.349643 11 6 0 -1.557855 -0.562337 -0.730201 12 1 0 -2.484479 -0.189116 -1.130109 13 1 0 -1.686620 -1.392256 -0.052235 14 6 0 0.786197 -0.987774 -0.991520 15 1 0 1.670976 -0.946407 -1.601305 16 1 0 0.732178 -1.861409 -0.377977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075812 0.000000 3 C 1.391202 2.118595 0.000000 4 H 2.124875 2.421527 1.078021 0.000000 5 H 2.131146 3.055568 1.079162 1.805972 0.000000 6 C 1.399829 2.122151 2.429596 3.389918 2.739731 7 H 2.130485 2.425343 3.387143 4.248297 3.783286 8 H 2.167671 3.082882 2.772424 3.825445 2.648300 9 C 2.851438 3.522400 2.644695 3.435380 2.808389 10 H 3.540757 4.373283 3.178637 4.025438 2.963107 11 C 2.613276 3.097071 3.091883 3.957948 3.464446 12 H 3.416598 3.932486 3.999124 4.940509 4.207278 13 H 2.712031 2.799768 3.374164 4.046648 4.018331 14 C 2.667620 3.175758 1.984993 2.404550 2.398116 15 H 3.494141 4.046650 2.458887 2.628103 2.574747 16 H 2.807766 2.937862 2.394719 2.519309 3.134433 6 7 8 9 10 6 C 0.000000 7 H 1.076738 0.000000 8 H 1.078421 1.787429 0.000000 9 C 2.671646 3.487841 2.799505 0.000000 10 H 3.167846 4.023475 2.911275 1.075872 0.000000 11 C 1.994146 2.451292 2.398998 1.391185 2.123903 12 H 2.410088 2.590821 2.531521 2.137714 2.453999 13 H 2.397968 2.578958 3.136495 2.124870 3.058566 14 C 3.161328 4.058438 3.490658 1.383086 2.121450 15 H 4.061715 5.028924 4.221724 2.123454 2.444103 16 H 3.487277 4.208692 4.080531 2.090416 3.028066 11 12 13 14 15 11 C 0.000000 12 H 1.076035 0.000000 13 H 1.079345 1.801649 0.000000 14 C 2.396636 3.369626 2.675945 0.000000 15 H 3.366256 4.250096 3.724493 1.075353 0.000000 16 H 2.656294 3.702586 2.485315 1.068921 1.793071 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 1.244437 -0.629630 0.278082 2 1 0 1.564859 -0.777500 1.294367 3 6 0 0.297276 -1.508387 -0.237784 4 1 0 0.150616 -2.451290 0.263767 5 1 0 0.168680 -1.561903 -1.307920 6 6 0 1.425451 0.643054 -0.276020 7 1 0 2.146431 1.298134 0.182699 8 1 0 1.342700 0.811758 -1.337945 9 6 0 -1.246170 0.638654 -0.286748 10 1 0 -1.568112 0.838794 -1.293623 11 6 0 -0.296022 1.481338 0.281143 12 1 0 -0.145801 2.464634 -0.129241 13 1 0 -0.149384 1.435425 1.349494 14 6 0 -1.422693 -0.633266 0.227048 15 1 0 -2.151085 -1.281389 -0.226567 16 1 0 -1.372571 -0.727246 1.290649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935871 4.1086182 2.5053046 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 232.5262166430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001380 -0.005092 0.001426 Ang= -0.63 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=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) = -231.617535390 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.004873027 0.006201257 -0.002125781 2 1 -0.000372003 0.000897344 0.000722712 3 6 0.003630915 0.001403481 0.001723476 4 1 -0.000298857 0.002343070 0.000363434 5 1 -0.001138106 -0.003921093 0.000011740 6 6 0.006390921 -0.004192152 0.004817561 7 1 -0.000310144 -0.002164858 -0.000099219 8 1 0.005248388 -0.003139996 0.000959848 9 6 -0.009336059 0.005938304 -0.004365455 10 1 -0.000237621 -0.000137325 -0.000200179 11 6 -0.004652181 -0.002420184 -0.002616313 12 1 0.000122355 -0.000859936 -0.001751969 13 1 -0.000047134 0.003439044 -0.001208529 14 6 0.000935846 -0.003341257 -0.003590857 15 1 0.001511848 0.002160209 0.001054744 16 1 0.003424858 -0.002205908 0.006304787 ------------------------------------------------------------------- Cartesian Forces: Max 0.009336059 RMS 0.003278211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010384078 RMS 0.003064883 Search for a saddle point. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12516 0.00350 0.01186 0.01511 0.01647 Eigenvalues --- 0.01866 0.02181 0.02528 0.02878 0.03273 Eigenvalues --- 0.03656 0.03857 0.05145 0.05801 0.07108 Eigenvalues --- 0.07598 0.08277 0.09417 0.10539 0.10633 Eigenvalues --- 0.11177 0.11316 0.12554 0.14024 0.14576 Eigenvalues --- 0.16404 0.18445 0.27436 0.30476 0.32173 Eigenvalues --- 0.33543 0.35838 0.38941 0.39080 0.40001 Eigenvalues --- 0.40202 0.40295 0.40413 0.40826 0.44386 Eigenvalues --- 0.49375 0.55367 Eigenvectors required to have negative eigenvalues: R6 A7 R10 R7 D15 1 -0.25302 -0.24244 0.24129 0.20674 -0.19394 A12 R14 D9 R2 D29 1 0.19184 0.19056 -0.19010 0.18950 0.18616 RFO step: Lambda0=8.703794301D-05 Lambda=-3.62612817D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04969508 RMS(Int)= 0.00150054 Iteration 2 RMS(Cart)= 0.00162414 RMS(Int)= 0.00030671 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00030671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00000 0.00000 0.00013 0.00013 2.03312 R2 2.62899 -0.00022 0.00000 -0.00171 -0.00146 2.62753 R3 2.64529 -0.00753 0.00000 -0.01848 -0.01835 2.62694 R4 2.03716 -0.00108 0.00000 -0.00299 -0.00299 2.03417 R5 2.03932 -0.00268 0.00000 -0.00810 -0.00780 2.03152 R6 4.53178 0.00159 0.00000 -0.02353 -0.02392 4.50787 R7 5.92322 -0.00056 0.00000 -0.05912 -0.05910 5.86412 R8 2.03474 0.00030 0.00000 -0.00086 -0.00086 2.03388 R9 2.03792 0.00172 0.00000 -0.00813 -0.00840 2.02952 R10 4.53345 0.00154 0.00000 -0.02247 -0.02226 4.51119 R11 5.92712 -0.00226 0.00000 -0.06329 -0.06316 5.86396 R12 2.03310 0.00006 0.00000 0.00018 0.00018 2.03328 R13 2.62896 -0.00170 0.00000 -0.00221 -0.00246 2.62650 R14 2.61365 0.01038 0.00000 0.01194 0.01181 2.62546 R15 2.03341 0.00025 0.00000 -0.00019 -0.00019 2.03323 R16 2.03967 -0.00104 0.00000 -0.00866 -0.00876 2.03090 R17 2.03212 0.00073 0.00000 0.00119 0.00119 2.03331 R18 2.01997 0.00615 0.00000 0.00884 0.00887 2.02883 A1 2.05584 0.00072 0.00000 0.00702 0.00690 2.06274 A2 2.04922 -0.00023 0.00000 0.01290 0.01263 2.06186 A3 2.11243 -0.00045 0.00000 -0.01002 -0.00995 2.10248 A4 2.06302 0.00072 0.00000 0.01271 0.01263 2.07565 A5 2.07163 0.00010 0.00000 -0.00164 -0.00142 2.07021 A6 1.98425 -0.00126 0.00000 -0.00038 -0.00069 1.98356 A7 0.95838 0.00625 0.00000 0.03732 0.03701 0.99539 A8 0.68136 0.00460 0.00000 0.02275 0.02302 0.70439 A9 2.06132 0.00068 0.00000 0.01383 0.01398 2.07530 A10 2.12009 -0.00642 0.00000 -0.03686 -0.03719 2.08290 A11 1.95596 0.00409 0.00000 0.02660 0.02694 1.98291 A12 0.96612 0.00726 0.00000 0.03507 0.03496 1.00107 A13 0.68232 0.00656 0.00000 0.02921 0.02937 0.71169 A14 2.06431 0.00034 0.00000 -0.00247 -0.00234 2.06196 A15 2.07207 -0.00107 0.00000 -0.01025 -0.00999 2.06208 A16 2.08584 0.00046 0.00000 0.01637 0.01587 2.10171 A17 1.59277 -0.00434 0.00000 0.00040 0.00027 1.59304 A18 1.47293 0.00579 0.00000 0.01016 0.01017 1.48310 A19 2.08655 -0.00157 0.00000 -0.00998 -0.00983 2.07672 A20 2.06130 0.00089 0.00000 0.01011 0.00998 2.07128 A21 1.97948 0.00117 0.00000 0.00751 0.00749 1.98698 A22 1.60444 0.00047 0.00000 -0.03014 -0.03077 1.57367 A23 1.51686 -0.00245 0.00000 -0.01079 -0.01038 1.50649 A24 2.07603 -0.00087 0.00000 0.00415 0.00331 2.07934 A25 2.03142 0.00680 0.00000 0.03758 0.03678 2.06820 A26 1.98068 -0.00183 0.00000 0.00544 0.00416 1.98484 D1 -0.32205 -0.00049 0.00000 -0.01322 -0.01303 -0.33507 D2 -2.84258 0.00069 0.00000 -0.03116 -0.03097 -2.87355 D3 -3.07240 -0.00056 0.00000 -0.04442 -0.04423 -3.11663 D4 0.69025 0.00061 0.00000 -0.06237 -0.06218 0.62807 D5 0.35160 -0.00001 0.00000 -0.04798 -0.04786 0.30374 D6 2.89493 -0.00163 0.00000 -0.03198 -0.03177 2.86316 D7 3.10338 0.00026 0.00000 -0.01812 -0.01789 3.08548 D8 -0.63648 -0.00135 0.00000 -0.00212 -0.00181 -0.63829 D9 -1.92042 0.00198 0.00000 0.04228 0.04224 -1.87818 D10 -2.00435 -0.00024 0.00000 0.06465 0.06488 -1.93947 D11 1.81557 0.00246 0.00000 0.02060 0.02062 1.83619 D12 1.73163 0.00024 0.00000 0.04298 0.04326 1.77489 D13 1.98202 0.00178 0.00000 0.05893 0.05883 2.04085 D14 -2.22609 0.00087 0.00000 0.06429 0.06404 -2.16205 D15 1.85254 0.00487 0.00000 0.02308 0.02323 1.87577 D16 1.92254 0.00233 0.00000 0.03374 0.03395 1.95649 D17 -1.85483 0.00254 0.00000 0.03583 0.03592 -1.81892 D18 -1.78484 0.00000 0.00000 0.04648 0.04663 -1.73820 D19 -2.04026 -0.00092 0.00000 0.02605 0.02642 -2.01384 D20 2.15599 0.00040 0.00000 0.03643 0.03659 2.19258 D21 -1.11735 -0.00476 0.00000 -0.04832 -0.04814 -1.16549 D22 0.35339 -0.00052 0.00000 -0.03606 -0.03602 0.31737 D23 2.88674 0.00074 0.00000 -0.02000 -0.01985 2.86689 D24 1.65180 -0.00578 0.00000 -0.03986 -0.03977 1.61204 D25 3.12254 -0.00154 0.00000 -0.02760 -0.02765 3.09490 D26 -0.62729 -0.00028 0.00000 -0.01154 -0.01147 -0.63876 D27 1.16675 -0.00114 0.00000 -0.00417 -0.00385 1.16290 D28 -0.36102 0.00141 0.00000 0.02476 0.02515 -0.33586 D29 -2.83105 -0.00416 0.00000 -0.04854 -0.04895 -2.88000 D30 -1.60075 -0.00041 0.00000 -0.01435 -0.01385 -1.61461 D31 -3.12852 0.00213 0.00000 0.01458 0.01515 -3.11337 D32 0.68463 -0.00344 0.00000 -0.05872 -0.05895 0.62569 Item Value Threshold Converged? Maximum Force 0.010384 0.000450 NO RMS Force 0.003065 0.000300 NO Maximum Displacement 0.148352 0.001800 NO RMS Displacement 0.049862 0.001200 NO Predicted change in Energy=-1.889781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004186 0.355186 1.186394 2 1 0 -0.040259 -0.310932 2.030092 3 6 0 1.166603 0.372294 0.423640 4 1 0 2.074782 -0.017953 0.849827 5 1 0 1.325547 1.191348 -0.254287 6 6 0 -1.192894 0.823699 0.657315 7 1 0 -2.087867 0.750665 1.250674 8 1 0 -1.181040 1.672469 -0.000618 9 6 0 -0.419143 -0.535385 -1.524788 10 1 0 -0.363892 0.135732 -2.363988 11 6 0 -1.587797 -0.549568 -0.772578 12 1 0 -2.486076 -0.136468 -1.196940 13 1 0 -1.761705 -1.373990 -0.105431 14 6 0 0.770124 -1.010186 -0.985842 15 1 0 1.667998 -0.965326 -1.577069 16 1 0 0.731318 -1.853615 -0.322693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.390431 2.122263 0.000000 4 H 2.130699 2.439725 1.076437 0.000000 5 H 2.126200 3.056249 1.075034 1.800786 0.000000 6 C 1.390118 2.121432 2.413627 3.379815 2.703467 7 H 2.130075 2.434581 3.379161 4.251953 3.756396 8 H 2.132836 3.059255 2.716961 3.765788 2.564918 9 C 2.884932 3.582053 2.671113 3.482269 2.764005 10 H 3.576150 4.428565 3.188926 4.037246 2.901615 11 C 2.681522 3.210418 3.141256 4.040953 3.433218 12 H 3.481868 4.052924 4.028297 5.000473 4.144895 13 H 2.788768 2.941756 3.450276 4.179711 4.016744 14 C 2.677595 3.200240 2.013725 2.460963 2.385460 15 H 3.485506 4.044501 2.458346 2.636819 2.553089 16 H 2.772159 2.917328 2.387709 2.559171 3.103157 6 7 8 9 10 6 C 0.000000 7 H 1.076283 0.000000 8 H 1.073977 1.799386 0.000000 9 C 2.684655 3.484502 2.788942 0.000000 10 H 3.207618 4.051668 2.935099 1.075968 0.000000 11 C 2.021486 2.456466 2.387220 1.389882 2.121359 12 H 2.456115 2.633702 2.531117 2.130453 2.437162 13 H 2.394820 2.541567 3.103073 2.126100 3.055195 14 C 3.149054 4.033698 3.460396 1.389336 2.120945 15 H 4.046948 5.004726 4.190486 2.131605 2.441341 16 H 3.439625 4.147959 4.024190 2.122810 3.053501 11 12 13 14 15 11 C 0.000000 12 H 1.075937 0.000000 13 H 1.074709 1.802100 0.000000 14 C 2.411938 3.377985 2.705112 0.000000 15 H 3.379388 4.252980 3.754409 1.075983 0.000000 16 H 2.698375 3.750270 2.548020 1.073613 1.799969 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 1.415896 -0.049225 0.274609 2 1 0 1.812633 -0.067455 1.274500 3 6 0 0.929642 -1.236752 -0.260775 4 1 0 1.234351 -2.170091 0.180530 5 1 0 0.766343 -1.294367 -1.321771 6 6 0 1.020093 1.175161 -0.251363 7 1 0 1.370576 2.079538 0.215166 8 1 0 0.867878 1.268515 -1.310391 9 6 0 -1.414428 0.043850 -0.276239 10 1 0 -1.803338 0.052598 -1.279423 11 6 0 -0.936713 1.237352 0.252074 12 1 0 -1.227331 2.165008 -0.209050 13 1 0 -0.787420 1.308077 1.314010 14 6 0 -1.014275 -1.173322 0.261001 15 1 0 -1.376234 -2.085270 -0.180674 16 1 0 -0.858743 -1.238934 1.321260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920228 4.0309333 2.4694839 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 231.7171865901 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975484 0.001413 -0.003201 -0.220043 Ang= 25.43 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) = -231.619270460 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.001664232 -0.000223889 -0.001415865 2 1 0.000015599 0.000071373 0.000005820 3 6 0.000758299 0.001453948 -0.000672313 4 1 -0.000319274 -0.000567057 -0.000452083 5 1 0.000158687 -0.000224146 0.000470371 6 6 0.000381661 -0.000450648 0.000909386 7 1 0.000198400 0.000103869 0.000121484 8 1 0.000880188 0.000068578 -0.000053759 9 6 -0.001639032 0.002023308 0.000578640 10 1 -0.000057695 -0.000213036 -0.000188167 11 6 0.000608658 -0.001666257 -0.001113968 12 1 -0.000056927 -0.000057878 -0.000010466 13 1 -0.000061974 0.000571970 0.000208062 14 6 0.000398334 -0.000819720 0.001208990 15 1 0.000047373 0.000594751 0.000131961 16 1 0.000351938 -0.000665167 0.000271907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023308 RMS 0.000738695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551894 RMS 0.000478097 Search for a saddle point. Step number 26 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.12114 0.00902 0.01312 0.01631 0.01802 Eigenvalues --- 0.01843 0.02250 0.02526 0.02954 0.03272 Eigenvalues --- 0.03687 0.03777 0.05162 0.05933 0.07185 Eigenvalues --- 0.07726 0.08336 0.09434 0.10669 0.10771 Eigenvalues --- 0.11161 0.11410 0.12712 0.14122 0.14717 Eigenvalues --- 0.16424 0.18711 0.27739 0.30600 0.32337 Eigenvalues --- 0.33530 0.35992 0.38945 0.39082 0.40087 Eigenvalues --- 0.40208 0.40299 0.40414 0.41102 0.44369 Eigenvalues --- 0.49567 0.55498 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 D15 1 -0.28162 -0.22912 0.22794 0.21244 -0.20673 D29 R14 R2 D32 R7 1 0.19255 0.18740 0.18738 0.18664 0.18484 RFO step: Lambda0=3.333943049D-05 Lambda=-1.63017857D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01199082 RMS(Int)= 0.00014106 Iteration 2 RMS(Cart)= 0.00014557 RMS(Int)= 0.00006888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00004 0.00000 -0.00013 -0.00013 2.03298 R2 2.62753 0.00024 0.00000 0.00047 0.00047 2.62800 R3 2.62694 -0.00155 0.00000 -0.00213 -0.00216 2.62478 R4 2.03417 -0.00024 0.00000 -0.00009 -0.00009 2.03408 R5 2.03152 -0.00109 0.00000 -0.00103 -0.00102 2.03050 R6 4.50787 -0.00056 0.00000 0.00152 0.00159 4.50946 R7 5.86412 0.00035 0.00000 -0.00870 -0.00878 5.85534 R8 2.03388 -0.00011 0.00000 -0.00079 -0.00079 2.03309 R9 2.02952 -0.00014 0.00000 -0.00426 -0.00427 2.02525 R10 4.51119 0.00037 0.00000 0.00325 0.00323 4.51442 R11 5.86396 -0.00009 0.00000 0.00460 0.00461 5.86857 R12 2.03328 0.00001 0.00000 -0.00002 -0.00002 2.03326 R13 2.62650 -0.00121 0.00000 -0.00234 -0.00233 2.62417 R14 2.62546 0.00129 0.00000 0.00078 0.00081 2.62628 R15 2.03323 0.00003 0.00000 0.00020 0.00020 2.03342 R16 2.03090 -0.00029 0.00000 -0.00017 -0.00018 2.03073 R17 2.03331 -0.00001 0.00000 0.00064 0.00064 2.03396 R18 2.02883 0.00026 0.00000 0.00027 0.00034 2.02918 A1 2.06274 -0.00001 0.00000 0.00020 0.00019 2.06293 A2 2.06186 -0.00022 0.00000 -0.00046 -0.00046 2.06140 A3 2.10248 0.00036 0.00000 0.00206 0.00204 2.10452 A4 2.07565 0.00004 0.00000 -0.00016 -0.00048 2.07517 A5 2.07021 -0.00007 0.00000 0.01323 0.01307 2.08328 A6 1.98356 0.00023 0.00000 0.00779 0.00751 1.99107 A7 0.99539 -0.00135 0.00000 0.00597 0.00585 1.00124 A8 0.70439 -0.00124 0.00000 0.00576 0.00584 0.71022 A9 2.07530 0.00004 0.00000 -0.00104 -0.00106 2.07424 A10 2.08290 -0.00048 0.00000 -0.00849 -0.00849 2.07441 A11 1.98291 0.00047 0.00000 0.00315 0.00308 1.98599 A12 1.00107 -0.00060 0.00000 -0.00761 -0.00764 0.99343 A13 0.71169 -0.00060 0.00000 -0.00835 -0.00831 0.70338 A14 2.06196 0.00004 0.00000 0.00106 0.00102 2.06298 A15 2.06208 -0.00006 0.00000 -0.00036 -0.00038 2.06170 A16 2.10171 0.00010 0.00000 0.00212 0.00214 2.10385 A17 1.59304 -0.00076 0.00000 -0.01278 -0.01286 1.58018 A18 1.48310 0.00045 0.00000 0.00563 0.00565 1.48875 A19 2.07672 -0.00004 0.00000 0.00064 0.00064 2.07737 A20 2.07128 0.00048 0.00000 0.00415 0.00419 2.07547 A21 1.98698 -0.00016 0.00000 -0.00105 -0.00109 1.98588 A22 1.57367 -0.00008 0.00000 0.00703 0.00701 1.58068 A23 1.50649 -0.00075 0.00000 -0.01998 -0.01999 1.48650 A24 2.07934 -0.00027 0.00000 -0.00538 -0.00541 2.07392 A25 2.06820 0.00045 0.00000 0.01257 0.01255 2.08075 A26 1.98484 -0.00010 0.00000 0.00244 0.00235 1.98719 D1 -0.33507 0.00052 0.00000 0.03427 0.03426 -0.30081 D2 -2.87355 0.00008 0.00000 -0.00518 -0.00520 -2.87875 D3 -3.11663 0.00020 0.00000 0.02880 0.02883 -3.08781 D4 0.62807 -0.00024 0.00000 -0.01065 -0.01063 0.61744 D5 0.30374 0.00013 0.00000 0.01565 0.01562 0.31937 D6 2.86316 0.00033 0.00000 0.00480 0.00480 2.86796 D7 3.08548 0.00049 0.00000 0.02125 0.02118 3.10667 D8 -0.63829 0.00069 0.00000 0.01040 0.01036 -0.62792 D9 -1.87818 0.00021 0.00000 0.01065 0.01071 -1.86747 D10 -1.93947 -0.00011 0.00000 -0.00510 -0.00492 -1.94440 D11 1.83619 -0.00015 0.00000 -0.02403 -0.02416 1.81203 D12 1.77489 -0.00047 0.00000 -0.03979 -0.03979 1.73510 D13 2.04085 0.00019 0.00000 -0.01741 -0.01736 2.02349 D14 -2.16205 -0.00004 0.00000 -0.02265 -0.02269 -2.18474 D15 1.87577 -0.00004 0.00000 0.00129 0.00127 1.87704 D16 1.95649 -0.00001 0.00000 -0.00620 -0.00627 1.95022 D17 -1.81892 0.00003 0.00000 -0.01008 -0.01010 -1.82901 D18 -1.73820 0.00007 0.00000 -0.01757 -0.01763 -1.75583 D19 -2.01384 0.00005 0.00000 -0.01410 -0.01407 -2.02791 D20 2.19258 0.00004 0.00000 -0.01573 -0.01569 2.17689 D21 -1.16549 -0.00037 0.00000 -0.00372 -0.00369 -1.16918 D22 0.31737 -0.00028 0.00000 -0.00438 -0.00439 0.31297 D23 2.86689 0.00017 0.00000 0.00204 0.00205 2.86895 D24 1.61204 -0.00015 0.00000 0.00481 0.00483 1.61686 D25 3.09490 -0.00006 0.00000 0.00414 0.00412 3.09902 D26 -0.63876 0.00039 0.00000 0.01056 0.01057 -0.62819 D27 1.16290 -0.00054 0.00000 0.00271 0.00272 1.16562 D28 -0.33586 0.00035 0.00000 0.02147 0.02148 -0.31438 D29 -2.88000 0.00024 0.00000 0.00340 0.00341 -2.87658 D30 -1.61461 -0.00078 0.00000 -0.00610 -0.00607 -1.62068 D31 -3.11337 0.00011 0.00000 0.01266 0.01269 -3.10068 D32 0.62569 -0.00001 0.00000 -0.00541 -0.00538 0.62030 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.043126 0.001800 NO RMS Displacement 0.012022 0.001200 NO Predicted change in Energy=-6.551613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001137 0.353786 1.181817 2 1 0 -0.051305 -0.314536 2.023358 3 6 0 1.168522 0.376972 0.429923 4 1 0 2.066536 -0.040280 0.851928 5 1 0 1.340869 1.189767 -0.251400 6 6 0 -1.193891 0.824362 0.647821 7 1 0 -2.088544 0.763315 1.242258 8 1 0 -1.168175 1.670867 -0.008947 9 6 0 -0.423307 -0.533675 -1.519822 10 1 0 -0.373168 0.135756 -2.360672 11 6 0 -1.589824 -0.555101 -0.766745 12 1 0 -2.491223 -0.146067 -1.188688 13 1 0 -1.759673 -1.376580 -0.095089 14 6 0 0.769864 -1.007228 -0.987338 15 1 0 1.665109 -0.942504 -1.581323 16 1 0 0.749233 -1.850885 -0.323371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075808 0.000000 3 C 1.390678 2.122545 0.000000 4 H 2.130584 2.435717 1.076390 0.000000 5 H 2.133999 3.061960 1.074495 1.804699 0.000000 6 C 1.388975 2.120069 2.414256 3.379297 2.714244 7 H 2.128059 2.433562 3.378998 4.250037 3.764803 8 H 2.124758 3.052784 2.706829 3.759320 2.566231 9 C 2.874833 3.569388 2.676696 3.473896 2.773349 10 H 3.568637 4.418832 3.197251 4.037814 2.915114 11 C 2.673368 3.195244 3.147896 4.031639 3.449508 12 H 3.474143 4.037180 4.035741 4.994844 4.165079 13 H 2.777967 2.921348 3.453246 4.162021 4.027894 14 C 2.674329 3.196628 2.020784 2.449336 2.386302 15 H 3.477311 4.041553 2.456161 2.625998 2.533853 16 H 2.772945 2.916910 2.388850 2.528815 3.098512 6 7 8 9 10 6 C 0.000000 7 H 1.075865 0.000000 8 H 1.071716 1.798956 0.000000 9 C 2.671468 3.476245 2.774450 0.000000 10 H 3.193556 4.039486 2.918769 1.075956 0.000000 11 C 2.015113 2.454187 2.388929 1.388649 2.120882 12 H 2.448994 2.626523 2.538404 2.129827 2.437032 13 H 2.390852 2.544760 3.105515 2.127493 3.056537 14 C 3.144010 4.034404 3.447526 1.389765 2.121080 15 H 4.032962 4.997233 4.162880 2.128945 2.434050 16 H 3.446142 4.163918 4.022195 2.131053 3.058941 11 12 13 14 15 11 C 0.000000 12 H 1.076041 0.000000 13 H 1.074615 1.801467 0.000000 14 C 2.412718 3.378879 2.707598 0.000000 15 H 3.377604 4.250125 3.758516 1.076323 0.000000 16 H 2.710502 3.762410 2.563530 1.073795 1.801785 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 1.410624 0.010322 0.276569 2 1 0 1.802143 0.014221 1.278597 3 6 0 0.986024 -1.201126 -0.258309 4 1 0 1.308149 -2.116663 0.207140 5 1 0 0.823393 -1.281346 -1.317391 6 6 0 0.965284 1.213040 -0.256717 7 1 0 1.285793 2.133307 0.199209 8 1 0 0.813689 1.284866 -1.315224 9 6 0 -1.410340 -0.008737 -0.277023 10 1 0 -1.800738 -0.012330 -1.279648 11 6 0 -0.983315 1.200091 0.256580 12 1 0 -1.309949 2.117379 -0.201412 13 1 0 -0.832711 1.275280 1.317929 14 6 0 -0.967655 -1.212576 0.258000 15 1 0 -1.285901 -2.132678 -0.200914 16 1 0 -0.807603 -1.288127 1.317108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5865376 4.0449015 2.4746653 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 231.8414247343 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.000490 0.000461 -0.020013 Ang= 2.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619281066 A.U. after 11 cycles NFock= 11 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 0.002645621 0.000538902 -0.000602642 2 1 0.000288098 -0.000032160 -0.000019883 3 6 -0.001521705 -0.001396578 0.000991026 4 1 0.000013460 0.001002181 0.000077022 5 1 -0.000241791 0.000281917 0.001036567 6 6 -0.000564085 -0.001128986 0.000906138 7 1 -0.000250229 -0.000047396 -0.000053209 8 1 0.000013294 0.001489994 -0.001270222 9 6 0.001787158 -0.000944767 -0.000290232 10 1 0.000004117 -0.000114997 0.000023791 11 6 -0.001053903 0.000496096 0.001165604 12 1 -0.000018391 -0.000302543 -0.000252738 13 1 0.000102206 0.000170943 -0.000161274 14 6 -0.000672009 0.000551210 -0.001613978 15 1 -0.000046102 -0.000186194 0.000259162 16 1 -0.000485739 -0.000377620 -0.000195134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645621 RMS 0.000823180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283066 RMS 0.000519191 Search for a saddle point. Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 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 --- -0.12570 0.00776 0.01255 0.01678 0.01858 Eigenvalues --- 0.02042 0.02381 0.02593 0.02971 0.03504 Eigenvalues --- 0.03698 0.03733 0.05134 0.05938 0.07169 Eigenvalues --- 0.07871 0.08370 0.09412 0.10763 0.10860 Eigenvalues --- 0.11134 0.11458 0.12875 0.14178 0.14818 Eigenvalues --- 0.16423 0.18748 0.28133 0.30771 0.32387 Eigenvalues --- 0.33478 0.36536 0.38946 0.39082 0.40145 Eigenvalues --- 0.40217 0.40325 0.40437 0.41379 0.44390 Eigenvalues --- 0.49551 0.55510 Eigenvectors required to have negative eigenvalues: R6 A7 R10 R7 A12 1 0.25422 0.24250 -0.23586 -0.20788 -0.20309 R2 D15 R14 D13 D9 1 -0.19778 0.19035 -0.19035 -0.18759 0.18732 RFO step: Lambda0=1.593630391D-05 Lambda=-9.58021423D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411223 RMS(Int)= 0.00002390 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 -0.00001 0.00000 0.00004 0.00004 2.03302 R2 2.62800 -0.00228 0.00000 -0.00326 -0.00326 2.62475 R3 2.62478 0.00107 0.00000 0.00131 0.00131 2.62609 R4 2.03408 -0.00035 0.00000 -0.00078 -0.00078 2.03330 R5 2.03050 -0.00028 0.00000 -0.00235 -0.00236 2.02814 R6 4.50946 0.00058 0.00000 0.00297 0.00298 4.51244 R7 5.85534 0.00016 0.00000 0.00840 0.00839 5.86373 R8 2.03309 0.00018 0.00000 0.00033 0.00033 2.03343 R9 2.02525 0.00185 0.00000 0.00537 0.00538 2.03063 R10 4.51442 0.00014 0.00000 -0.00047 -0.00048 4.51394 R11 5.86857 0.00012 0.00000 0.00024 0.00024 5.86881 R12 2.03326 -0.00009 0.00000 -0.00019 -0.00019 2.03307 R13 2.62417 0.00113 0.00000 0.00185 0.00185 2.62601 R14 2.62628 -0.00125 0.00000 -0.00126 -0.00126 2.62501 R15 2.03342 0.00000 0.00000 -0.00003 -0.00003 2.03339 R16 2.03073 -0.00029 0.00000 -0.00053 -0.00052 2.03020 R17 2.03396 -0.00019 0.00000 -0.00057 -0.00057 2.03339 R18 2.02918 0.00020 0.00000 0.00059 0.00059 2.02977 A1 2.06293 -0.00028 0.00000 0.00026 0.00026 2.06319 A2 2.06140 0.00026 0.00000 0.00157 0.00157 2.06297 A3 2.10452 -0.00002 0.00000 -0.00168 -0.00168 2.10284 A4 2.07517 0.00039 0.00000 0.00324 0.00318 2.07835 A5 2.08328 -0.00016 0.00000 -0.00692 -0.00696 2.07632 A6 1.99107 -0.00057 0.00000 -0.00457 -0.00461 1.98646 A7 1.00124 0.00108 0.00000 -0.00262 -0.00264 0.99860 A8 0.71022 0.00093 0.00000 -0.00226 -0.00225 0.70797 A9 2.07424 0.00019 0.00000 0.00332 0.00331 2.07756 A10 2.07441 -0.00025 0.00000 0.00127 0.00126 2.07567 A11 1.98599 0.00003 0.00000 0.00007 0.00005 1.98604 A12 0.99343 0.00041 0.00000 0.00416 0.00416 0.99759 A13 0.70338 0.00048 0.00000 0.00415 0.00416 0.70754 A14 2.06298 -0.00014 0.00000 -0.00015 -0.00015 2.06284 A15 2.06170 0.00014 0.00000 0.00165 0.00165 2.06335 A16 2.10385 -0.00003 0.00000 -0.00129 -0.00130 2.10255 A17 1.58018 -0.00008 0.00000 -0.00025 -0.00027 1.57991 A18 1.48875 0.00010 0.00000 0.00469 0.00469 1.49344 A19 2.07737 -0.00012 0.00000 -0.00081 -0.00081 2.07655 A20 2.07547 -0.00006 0.00000 -0.00212 -0.00212 2.07335 A21 1.98588 0.00007 0.00000 0.00011 0.00010 1.98599 A22 1.58068 0.00012 0.00000 -0.00054 -0.00052 1.58017 A23 1.48650 0.00053 0.00000 0.00304 0.00303 1.48953 A24 2.07392 0.00025 0.00000 0.00393 0.00393 2.07786 A25 2.08075 -0.00042 0.00000 -0.00595 -0.00596 2.07479 A26 1.98719 0.00013 0.00000 -0.00044 -0.00044 1.98675 D1 -0.30081 -0.00034 0.00000 -0.00936 -0.00938 -0.31020 D2 -2.87875 0.00050 0.00000 0.00793 0.00793 -2.87082 D3 -3.08781 -0.00028 0.00000 -0.01019 -0.01021 -3.09802 D4 0.61744 0.00056 0.00000 0.00711 0.00711 0.62455 D5 0.31937 0.00009 0.00000 -0.00561 -0.00562 0.31375 D6 2.86796 0.00004 0.00000 0.00282 0.00282 2.87078 D7 3.10667 -0.00008 0.00000 -0.00504 -0.00505 3.10161 D8 -0.62792 -0.00012 0.00000 0.00339 0.00338 -0.62454 D9 -1.86747 -0.00023 0.00000 -0.00614 -0.00613 -1.87360 D10 -1.94440 0.00016 0.00000 -0.00114 -0.00112 -1.94552 D11 1.81203 0.00028 0.00000 0.00789 0.00786 1.81988 D12 1.73510 0.00067 0.00000 0.01289 0.01286 1.74796 D13 2.02349 0.00012 0.00000 0.00493 0.00493 2.02842 D14 -2.18474 0.00034 0.00000 0.00882 0.00882 -2.17592 D15 1.87704 0.00015 0.00000 -0.00386 -0.00386 1.87318 D16 1.95022 0.00005 0.00000 -0.00607 -0.00606 1.94416 D17 -1.82901 0.00017 0.00000 0.00520 0.00519 -1.82382 D18 -1.75583 0.00007 0.00000 0.00299 0.00299 -1.75285 D19 -2.02791 -0.00002 0.00000 -0.00150 -0.00150 -2.02941 D20 2.17689 0.00009 0.00000 -0.00055 -0.00055 2.17634 D21 -1.16918 0.00026 0.00000 -0.00134 -0.00134 -1.17052 D22 0.31297 0.00034 0.00000 0.00391 0.00391 0.31688 D23 2.86895 0.00016 0.00000 -0.00122 -0.00122 2.86773 D24 1.61686 0.00019 0.00000 -0.00034 -0.00034 1.61652 D25 3.09902 0.00026 0.00000 0.00491 0.00491 3.10392 D26 -0.62819 0.00009 0.00000 -0.00022 -0.00022 -0.62841 D27 1.16562 0.00072 0.00000 0.00559 0.00559 1.17121 D28 -0.31438 0.00006 0.00000 0.00257 0.00257 -0.31181 D29 -2.87658 0.00011 0.00000 0.00727 0.00728 -2.86931 D30 -1.62068 0.00085 0.00000 0.00495 0.00495 -1.61573 D31 -3.10068 0.00019 0.00000 0.00193 0.00193 -3.09875 D32 0.62030 0.00024 0.00000 0.00663 0.00664 0.62694 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.012855 0.001800 NO RMS Displacement 0.004118 0.001200 NO Predicted change in Energy=-3.997730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000846 0.353513 1.184753 2 1 0 -0.048046 -0.312791 2.027996 3 6 0 1.166917 0.373432 0.430380 4 1 0 2.068987 -0.035237 0.851075 5 1 0 1.335086 1.190362 -0.245047 6 6 0 -1.192113 0.826141 0.651226 7 1 0 -2.089006 0.765503 1.242641 8 1 0 -1.166225 1.671573 -0.011541 9 6 0 -0.422929 -0.533681 -1.522067 10 1 0 -0.374081 0.134373 -2.363960 11 6 0 -1.589549 -0.554487 -0.767330 12 1 0 -2.491947 -0.149733 -1.191213 13 1 0 -1.756839 -1.376226 -0.095795 14 6 0 0.769323 -1.006987 -0.989050 15 1 0 1.667028 -0.943487 -1.578895 16 1 0 0.742430 -1.854298 -0.329466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.388955 2.121183 0.000000 4 H 2.130651 2.438035 1.075976 0.000000 5 H 2.127168 3.056019 1.073246 1.800607 0.000000 6 C 1.389669 2.121685 2.412207 3.378858 2.706048 7 H 2.130862 2.438241 3.378539 4.252460 3.757410 8 H 2.128487 3.057406 2.706292 3.758178 2.557859 9 C 2.879856 3.576629 2.676287 3.477052 2.773756 10 H 3.575187 4.426685 3.200026 4.041509 2.919959 11 C 2.676649 3.201327 3.145417 4.034072 3.445398 12 H 3.480300 4.045065 4.036156 4.998617 4.163805 13 H 2.778715 2.925979 3.447682 4.163143 4.021150 14 C 2.677114 3.201964 2.019510 2.453464 2.387881 15 H 3.477948 4.043380 2.453889 2.625118 2.538237 16 H 2.777991 2.925530 2.391723 2.542128 3.102954 6 7 8 9 10 6 C 0.000000 7 H 1.076042 0.000000 8 H 1.074563 1.801516 0.000000 9 C 2.676558 3.479555 2.774405 0.000000 10 H 3.199854 4.043126 2.919650 1.075856 0.000000 11 C 2.019007 2.455975 2.388674 1.389627 2.121584 12 H 2.456925 2.631286 2.542896 2.130192 2.437501 13 H 2.393193 2.547302 3.105640 2.126840 3.055896 14 C 3.146124 4.036361 3.446238 1.389096 2.121427 15 H 4.034812 4.998950 4.162025 2.130513 2.438080 16 H 3.448038 4.165563 4.021916 2.127061 3.056236 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074337 1.801280 0.000000 14 C 2.412092 3.378111 2.704761 0.000000 15 H 3.378646 4.251754 3.756289 1.076022 0.000000 16 H 2.705432 3.756241 2.555289 1.074109 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 1.413434 -0.002640 0.276658 2 1 0 1.808467 -0.003288 1.277337 3 6 0 0.974386 -1.207603 -0.256726 4 1 0 1.293272 -2.128495 0.199337 5 1 0 0.816573 -1.280392 -1.315808 6 6 0 0.978639 1.204600 -0.256919 7 1 0 1.304101 2.123952 0.197761 8 1 0 0.821093 1.277463 -1.317370 9 6 0 -1.412655 0.002409 -0.277210 10 1 0 -1.805693 0.003550 -1.278703 11 6 0 -0.973816 1.207776 0.257181 12 1 0 -1.297386 2.127971 -0.197099 13 1 0 -0.821515 1.278457 1.318316 14 6 0 -0.978747 -1.204311 0.256773 15 1 0 -1.301341 -2.123780 -0.199661 16 1 0 -0.825013 -1.276829 1.317347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915835 4.0353373 2.4720971 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 231.7837800650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000217 -0.000134 0.004212 Ang= -0.48 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) = -231.619317087 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000060736 0.000105692 -0.000074822 2 1 -0.000027919 -0.000054105 -0.000057981 3 6 0.000103265 -0.000540014 0.000320906 4 1 -0.000021867 0.000183604 0.000241191 5 1 0.000060252 0.000691948 -0.000260083 6 6 -0.000185040 -0.000068554 -0.000531449 7 1 0.000092278 0.000041015 0.000072684 8 1 0.000128892 -0.000042036 0.000359225 9 6 0.000090150 0.000040812 0.000047256 10 1 0.000051065 0.000067567 0.000058104 11 6 -0.000029399 -0.000289555 -0.000010019 12 1 0.000004904 0.000057678 0.000042641 13 1 -0.000019356 0.000125542 0.000114979 14 6 -0.000096625 -0.000134167 -0.000290402 15 1 -0.000104883 -0.000143790 -0.000127987 16 1 0.000015021 -0.000041637 0.000095757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691948 RMS 0.000197498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508792 RMS 0.000118351 Search for a saddle point. Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 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 --- -0.12219 0.00836 0.01449 0.01687 0.01775 Eigenvalues --- 0.02011 0.02341 0.02498 0.02934 0.03561 Eigenvalues --- 0.03664 0.03958 0.05174 0.06292 0.07131 Eigenvalues --- 0.07941 0.08311 0.09460 0.10721 0.10918 Eigenvalues --- 0.11132 0.11478 0.13057 0.14210 0.14866 Eigenvalues --- 0.16331 0.18712 0.28370 0.30878 0.32391 Eigenvalues --- 0.33641 0.37210 0.38945 0.39082 0.40153 Eigenvalues --- 0.40232 0.40339 0.40461 0.41480 0.44401 Eigenvalues --- 0.49565 0.55573 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 R2 1 -0.28329 -0.23102 0.22653 0.20612 0.20138 D27 R14 D15 R13 D32 1 -0.19692 0.19188 -0.19058 -0.18523 0.18386 RFO step: Lambda0=1.435405732D-06 Lambda=-1.49844987D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333860 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00001 0.00000 -0.00002 -0.00002 2.03301 R2 2.62475 -0.00006 0.00000 0.00095 0.00095 2.62569 R3 2.62609 -0.00007 0.00000 -0.00051 -0.00051 2.62558 R4 2.03330 0.00001 0.00000 0.00015 0.00015 2.03345 R5 2.02814 0.00051 0.00000 0.00136 0.00136 2.02950 R6 4.51244 0.00032 0.00000 0.00756 0.00757 4.52001 R7 5.86373 0.00009 0.00000 0.00588 0.00588 5.86961 R8 2.03343 -0.00004 0.00000 -0.00009 -0.00009 2.03333 R9 2.03063 -0.00028 0.00000 -0.00113 -0.00114 2.02949 R10 4.51394 0.00000 0.00000 0.00670 0.00671 4.52064 R11 5.86881 -0.00007 0.00000 0.00002 0.00002 5.86882 R12 2.03307 0.00000 0.00000 0.00005 0.00005 2.03312 R13 2.62601 0.00010 0.00000 -0.00007 -0.00007 2.62595 R14 2.62501 -0.00013 0.00000 0.00027 0.00027 2.62528 R15 2.03339 0.00000 0.00000 0.00010 0.00010 2.03349 R16 2.03020 0.00001 0.00000 -0.00012 -0.00012 2.03008 R17 2.03339 -0.00003 0.00000 -0.00009 -0.00009 2.03330 R18 2.02977 0.00003 0.00000 -0.00016 -0.00015 2.02962 A1 2.06319 -0.00006 0.00000 0.00021 0.00021 2.06340 A2 2.06297 -0.00003 0.00000 0.00056 0.00056 2.06354 A3 2.10284 0.00010 0.00000 -0.00039 -0.00039 2.10245 A4 2.07835 -0.00006 0.00000 -0.00189 -0.00190 2.07645 A5 2.07632 -0.00009 0.00000 -0.00237 -0.00238 2.07395 A6 1.98646 0.00013 0.00000 -0.00002 -0.00004 1.98642 A7 0.99860 0.00004 0.00000 -0.00318 -0.00318 0.99542 A8 0.70797 0.00002 0.00000 -0.00345 -0.00345 0.70452 A9 2.07756 -0.00007 0.00000 -0.00048 -0.00048 2.07708 A10 2.07567 -0.00005 0.00000 -0.00125 -0.00125 2.07441 A11 1.98604 0.00004 0.00000 0.00096 0.00096 1.98700 A12 0.99759 -0.00020 0.00000 -0.00245 -0.00246 0.99514 A13 0.70754 -0.00022 0.00000 -0.00317 -0.00316 0.70437 A14 2.06284 -0.00001 0.00000 0.00012 0.00011 2.06295 A15 2.06335 -0.00009 0.00000 0.00003 0.00002 2.06337 A16 2.10255 0.00010 0.00000 0.00102 0.00102 2.10357 A17 1.57991 -0.00003 0.00000 0.00041 0.00041 1.58032 A18 1.49344 -0.00004 0.00000 -0.00177 -0.00177 1.49166 A19 2.07655 -0.00005 0.00000 -0.00002 -0.00003 2.07653 A20 2.07335 0.00012 0.00000 0.00321 0.00321 2.07656 A21 1.98599 -0.00001 0.00000 0.00007 0.00007 1.98605 A22 1.58017 0.00001 0.00000 -0.00332 -0.00332 1.57684 A23 1.48953 0.00014 0.00000 0.00683 0.00684 1.49637 A24 2.07786 -0.00002 0.00000 -0.00041 -0.00041 2.07745 A25 2.07479 0.00010 0.00000 -0.00078 -0.00077 2.07401 A26 1.98675 -0.00007 0.00000 0.00003 0.00002 1.98677 D1 -0.31020 -0.00011 0.00000 -0.00820 -0.00820 -0.31839 D2 -2.87082 -0.00010 0.00000 -0.00024 -0.00025 -2.87106 D3 -3.09802 -0.00014 0.00000 -0.00952 -0.00952 -3.10753 D4 0.62455 -0.00013 0.00000 -0.00157 -0.00157 0.62298 D5 0.31375 0.00003 0.00000 -0.00115 -0.00115 0.31260 D6 2.87078 -0.00010 0.00000 -0.00225 -0.00225 2.86853 D7 3.10161 0.00005 0.00000 0.00010 0.00010 3.10171 D8 -0.62454 -0.00008 0.00000 -0.00100 -0.00100 -0.62554 D9 -1.87360 0.00015 0.00000 -0.00005 -0.00004 -1.87364 D10 -1.94552 0.00003 0.00000 0.00284 0.00285 -1.94267 D11 1.81988 0.00021 0.00000 0.00806 0.00806 1.82794 D12 1.74796 0.00010 0.00000 0.01095 0.01095 1.75891 D13 2.02842 -0.00019 0.00000 0.00302 0.00302 2.03144 D14 -2.17592 -0.00022 0.00000 0.00266 0.00266 -2.17326 D15 1.87318 0.00010 0.00000 0.00036 0.00035 1.87353 D16 1.94416 0.00011 0.00000 0.00219 0.00219 1.94635 D17 -1.82382 -0.00006 0.00000 -0.00110 -0.00111 -1.82493 D18 -1.75285 -0.00005 0.00000 0.00073 0.00073 -1.75211 D19 -2.02941 -0.00014 0.00000 0.00088 0.00088 -2.02853 D20 2.17634 -0.00009 0.00000 0.00088 0.00088 2.17723 D21 -1.17052 0.00002 0.00000 -0.00382 -0.00382 -1.17434 D22 0.31688 -0.00004 0.00000 -0.00561 -0.00562 0.31127 D23 2.86773 0.00007 0.00000 0.00033 0.00033 2.86807 D24 1.61652 0.00002 0.00000 -0.00016 -0.00016 1.61636 D25 3.10392 -0.00005 0.00000 -0.00196 -0.00196 3.10196 D26 -0.62841 0.00006 0.00000 0.00399 0.00399 -0.62442 D27 1.17121 0.00008 0.00000 0.00283 0.00283 1.17404 D28 -0.31181 -0.00009 0.00000 -0.00316 -0.00316 -0.31497 D29 -2.86931 -0.00010 0.00000 -0.00104 -0.00103 -2.87034 D30 -1.61573 0.00007 0.00000 -0.00084 -0.00084 -1.61657 D31 -3.09875 -0.00010 0.00000 -0.00683 -0.00683 -3.10558 D32 0.62694 -0.00011 0.00000 -0.00471 -0.00471 0.62223 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.013592 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-6.782575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000564 0.351499 1.183534 2 1 0 -0.047663 -0.316600 2.025382 3 6 0 1.166840 0.374214 0.428633 4 1 0 2.070225 -0.028044 0.852867 5 1 0 1.331803 1.194230 -0.244988 6 6 0 -1.192184 0.825575 0.651523 7 1 0 -2.088794 0.762796 1.243055 8 1 0 -1.165131 1.673286 -0.007300 9 6 0 -0.421844 -0.533799 -1.521668 10 1 0 -0.372544 0.132785 -2.364734 11 6 0 -1.589394 -0.554584 -0.768434 12 1 0 -2.490529 -0.146838 -1.192271 13 1 0 -1.759479 -1.373712 -0.094520 14 6 0 0.770129 -1.008538 -0.988930 15 1 0 1.666565 -0.950225 -1.581150 16 1 0 0.741320 -1.854078 -0.327290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389458 2.121756 0.000000 4 H 2.129998 2.437930 1.076053 0.000000 5 H 2.126751 3.056160 1.073967 1.801252 0.000000 6 C 1.389399 2.121786 2.412136 3.378241 2.703729 7 H 2.130287 2.437898 3.378377 4.251483 3.755115 8 H 2.126982 3.056171 2.704758 3.755255 2.553560 9 C 2.877551 3.573339 2.674337 3.479169 2.773315 10 H 3.574528 4.424998 3.198576 4.043012 2.919724 11 C 2.675655 3.199840 3.145228 4.037161 3.444668 12 H 3.478265 4.043476 4.034250 4.999717 4.160051 13 H 2.776243 2.922632 3.448518 4.168332 4.021565 14 C 2.676104 3.199006 2.019621 2.458421 2.391885 15 H 3.480449 4.043159 2.458270 2.633970 2.548741 16 H 2.774145 2.919143 2.391187 2.548167 3.106063 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.073962 1.801536 0.000000 9 C 2.676580 3.479019 2.777950 0.000000 10 H 3.201496 4.044573 2.925548 1.075883 0.000000 11 C 2.019626 2.455805 2.392222 1.389592 2.121644 12 H 2.455782 2.630521 2.544344 2.130187 2.436949 13 H 2.390662 2.542090 3.105648 2.128725 3.057285 14 C 3.147336 4.036437 3.449784 1.389240 2.121592 15 H 4.038656 5.001330 4.168731 2.130353 2.438212 16 H 3.446310 4.162158 4.022344 2.126648 3.056059 11 12 13 14 15 11 C 0.000000 12 H 1.076075 0.000000 13 H 1.074272 1.801308 0.000000 14 C 2.412891 3.378722 2.707810 0.000000 15 H 3.379099 4.251833 3.758615 1.075976 0.000000 16 H 2.704722 3.756023 2.557133 1.074029 1.801443 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 1.411667 -0.013869 0.278149 2 1 0 1.804383 -0.018653 1.279718 3 6 0 0.964075 -1.215073 -0.257914 4 1 0 1.281765 -2.138257 0.194520 5 1 0 0.808564 -1.282877 -1.318396 6 6 0 0.988796 1.196936 -0.256230 7 1 0 1.320584 2.113045 0.200300 8 1 0 0.836883 1.270526 -1.316844 9 6 0 -1.411570 0.012933 -0.277649 10 1 0 -1.805892 0.016287 -1.278660 11 6 0 -0.964685 1.215598 0.256071 12 1 0 -1.279011 2.137614 -0.201122 13 1 0 -0.809329 1.288606 1.316539 14 6 0 -0.988522 -1.197174 0.257755 15 1 0 -1.323090 -2.113987 -0.195280 16 1 0 -0.833422 -1.268413 1.318135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901706 4.0365656 2.4727104 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 231.7829316308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000044 0.000186 0.003977 Ang= 0.46 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) = -231.619319103 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023904 0.000339737 0.000004683 2 1 -0.000012654 -0.000047313 -0.000047245 3 6 -0.000013274 -0.000029140 0.000435313 4 1 -0.000021326 -0.000130426 -0.000143779 5 1 0.000086483 0.000144917 -0.000134240 6 6 0.000174761 -0.000329898 0.000253475 7 1 0.000013679 0.000079419 0.000027982 8 1 -0.000046660 0.000123323 -0.000156947 9 6 -0.000458590 -0.000402693 -0.000180960 10 1 0.000022641 0.000063581 0.000115934 11 6 0.000127592 0.000257142 -0.000196762 12 1 0.000029275 -0.000086662 -0.000040178 13 1 0.000150336 -0.000055199 -0.000122346 14 6 -0.000165969 0.000143554 0.000098069 15 1 0.000018751 0.000095110 0.000043165 16 1 0.000071050 -0.000165453 0.000043835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458590 RMS 0.000167520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428153 RMS 0.000110145 Search for a saddle point. Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 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 0 Eigenvalues --- -0.12691 0.01130 0.01436 0.01486 0.01764 Eigenvalues --- 0.02101 0.02393 0.02572 0.03077 0.03611 Eigenvalues --- 0.03740 0.04250 0.05242 0.06336 0.07112 Eigenvalues --- 0.07931 0.08330 0.09507 0.10702 0.10958 Eigenvalues --- 0.11148 0.11652 0.13046 0.14218 0.14903 Eigenvalues --- 0.16340 0.18696 0.28474 0.31025 0.32400 Eigenvalues --- 0.33717 0.37425 0.38945 0.39082 0.40156 Eigenvalues --- 0.40235 0.40338 0.40468 0.41625 0.44572 Eigenvalues --- 0.49554 0.55621 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 R2 1 0.27480 0.23133 -0.22616 -0.20771 -0.20089 D15 R14 D13 R7 R13 1 0.19453 -0.19144 -0.19119 -0.18680 0.18457 RFO step: Lambda0=2.221243614D-07 Lambda=-6.72298345D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171053 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00001 0.00000 0.00005 0.00005 2.03306 R2 2.62569 -0.00011 0.00000 -0.00029 -0.00029 2.62540 R3 2.62558 -0.00010 0.00000 -0.00002 -0.00002 2.62556 R4 2.03345 -0.00003 0.00000 -0.00005 -0.00005 2.03340 R5 2.02950 0.00019 0.00000 0.00032 0.00032 2.02982 R6 4.52001 0.00006 0.00000 0.00100 0.00101 4.52101 R7 5.86961 0.00003 0.00000 0.00119 0.00119 5.87080 R8 2.03333 0.00000 0.00000 0.00004 0.00004 2.03337 R9 2.02949 0.00022 0.00000 0.00085 0.00085 2.03034 R10 4.52064 0.00010 0.00000 -0.00011 -0.00011 4.52054 R11 5.86882 0.00005 0.00000 0.00245 0.00245 5.87127 R12 2.03312 -0.00005 0.00000 -0.00009 -0.00009 2.03304 R13 2.62595 -0.00043 0.00000 -0.00040 -0.00040 2.62554 R14 2.62528 0.00009 0.00000 0.00010 0.00010 2.62538 R15 2.03349 -0.00004 0.00000 -0.00012 -0.00012 2.03336 R16 2.03008 -0.00006 0.00000 0.00002 0.00002 2.03010 R17 2.03330 0.00000 0.00000 0.00005 0.00005 2.03335 R18 2.02962 0.00015 0.00000 0.00043 0.00043 2.03005 A1 2.06340 -0.00001 0.00000 -0.00056 -0.00056 2.06285 A2 2.06354 -0.00006 0.00000 -0.00074 -0.00074 2.06280 A3 2.10245 0.00002 0.00000 0.00067 0.00067 2.10312 A4 2.07645 0.00009 0.00000 0.00038 0.00038 2.07682 A5 2.07395 -0.00002 0.00000 0.00084 0.00084 2.07478 A6 1.98642 -0.00003 0.00000 -0.00011 -0.00011 1.98631 A7 0.99542 0.00016 0.00000 0.00015 0.00015 0.99556 A8 0.70452 0.00013 0.00000 0.00041 0.00041 0.70493 A9 2.07708 -0.00003 0.00000 -0.00017 -0.00017 2.07691 A10 2.07441 0.00009 0.00000 0.00015 0.00015 2.07456 A11 1.98700 -0.00007 0.00000 -0.00063 -0.00063 1.98637 A12 0.99514 0.00028 0.00000 0.00057 0.00057 0.99571 A13 0.70437 0.00028 0.00000 0.00091 0.00091 0.70528 A14 2.06295 0.00004 0.00000 -0.00002 -0.00002 2.06293 A15 2.06337 0.00004 0.00000 -0.00046 -0.00046 2.06291 A16 2.10357 -0.00012 0.00000 -0.00041 -0.00041 2.10317 A17 1.58032 0.00002 0.00000 -0.00019 -0.00019 1.58013 A18 1.49166 0.00011 0.00000 0.00192 0.00192 1.49359 A19 2.07653 0.00004 0.00000 0.00022 0.00022 2.07675 A20 2.07656 -0.00020 0.00000 -0.00229 -0.00229 2.07427 A21 1.98605 0.00010 0.00000 0.00024 0.00024 1.98629 A22 1.57684 0.00021 0.00000 0.00229 0.00229 1.57913 A23 1.49637 -0.00016 0.00000 -0.00287 -0.00287 1.49350 A24 2.07745 -0.00005 0.00000 -0.00043 -0.00042 2.07702 A25 2.07401 0.00010 0.00000 0.00102 0.00102 2.07504 A26 1.98677 -0.00004 0.00000 -0.00050 -0.00050 1.98627 D1 -0.31839 0.00006 0.00000 0.00243 0.00243 -0.31596 D2 -2.87106 0.00001 0.00000 0.00045 0.00045 -2.87061 D3 -3.10753 0.00020 0.00000 0.00457 0.00458 -3.10296 D4 0.62298 0.00014 0.00000 0.00260 0.00260 0.62558 D5 0.31260 0.00011 0.00000 0.00309 0.00309 0.31569 D6 2.86853 0.00007 0.00000 0.00170 0.00170 2.87022 D7 3.10171 -0.00002 0.00000 0.00099 0.00099 3.10270 D8 -0.62554 -0.00006 0.00000 -0.00041 -0.00041 -0.62595 D9 -1.87364 0.00009 0.00000 -0.00041 -0.00041 -1.87406 D10 -1.94267 0.00002 0.00000 -0.00252 -0.00252 -1.94519 D11 1.82794 -0.00001 0.00000 -0.00243 -0.00243 1.82551 D12 1.75891 -0.00007 0.00000 -0.00453 -0.00453 1.75438 D13 2.03144 0.00010 0.00000 -0.00171 -0.00171 2.02973 D14 -2.17326 0.00003 0.00000 -0.00223 -0.00223 -2.17549 D15 1.87353 0.00007 0.00000 0.00037 0.00037 1.87390 D16 1.94635 -0.00004 0.00000 -0.00093 -0.00093 1.94541 D17 -1.82493 0.00004 0.00000 -0.00082 -0.00083 -1.82576 D18 -1.75211 -0.00007 0.00000 -0.00213 -0.00213 -1.75424 D19 -2.02853 0.00005 0.00000 -0.00032 -0.00032 -2.02885 D20 2.17723 0.00001 0.00000 -0.00049 -0.00049 2.17673 D21 -1.17434 -0.00003 0.00000 0.00247 0.00247 -1.17187 D22 0.31127 0.00010 0.00000 0.00456 0.00456 0.31582 D23 2.86807 0.00004 0.00000 0.00127 0.00127 2.86934 D24 1.61636 -0.00014 0.00000 -0.00044 -0.00044 1.61592 D25 3.10196 0.00000 0.00000 0.00165 0.00165 3.10361 D26 -0.62442 -0.00006 0.00000 -0.00164 -0.00164 -0.62606 D27 1.17404 -0.00008 0.00000 -0.00227 -0.00227 1.17178 D28 -0.31497 -0.00002 0.00000 -0.00027 -0.00027 -0.31524 D29 -2.87034 -0.00002 0.00000 -0.00029 -0.00029 -2.87062 D30 -1.61657 0.00002 0.00000 0.00056 0.00056 -1.61601 D31 -3.10558 0.00008 0.00000 0.00255 0.00255 -3.10303 D32 0.62223 0.00008 0.00000 0.00254 0.00254 0.62477 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.006237 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-3.250634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000707 0.352928 1.183904 2 1 0 -0.048238 -0.315389 2.025575 3 6 0 1.167215 0.374131 0.429604 4 1 0 2.069527 -0.031345 0.852990 5 1 0 1.334592 1.193964 -0.243912 6 6 0 -1.192123 0.826111 0.651320 7 1 0 -2.088396 0.764984 1.243576 8 1 0 -1.165389 1.673371 -0.008825 9 6 0 -0.422885 -0.534253 -1.522088 10 1 0 -0.373364 0.133574 -2.364098 11 6 0 -1.589848 -0.554953 -0.768338 12 1 0 -2.491823 -0.149499 -1.192418 13 1 0 -1.757737 -1.375354 -0.095402 14 6 0 0.769384 -1.008072 -0.989056 15 1 0 1.665950 -0.947644 -1.580914 16 1 0 0.742314 -1.854584 -0.328211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389302 2.121294 0.000000 4 H 2.130067 2.437327 1.076027 0.000000 5 H 2.127263 3.056294 1.074134 1.801307 0.000000 6 C 1.389386 2.121337 2.412451 3.378500 2.705743 7 H 2.130188 2.437410 3.378508 4.251472 3.756792 8 H 2.127429 3.056464 2.705787 3.756789 2.556364 9 C 2.879048 3.574098 2.676318 3.479372 2.776543 10 H 3.574404 4.424534 3.199378 4.042842 2.921768 11 C 2.676819 3.199984 3.146372 4.036569 3.447619 12 H 3.480237 4.044020 4.036546 5.000357 4.164854 13 H 2.777716 2.923089 3.448430 4.165784 4.023176 14 C 2.676741 3.199424 2.020235 2.457133 2.392418 15 H 3.479761 4.042888 2.457235 2.631800 2.546342 16 H 2.776614 2.921370 2.392069 2.545768 3.106694 6 7 8 9 10 6 C 0.000000 7 H 1.076014 0.000000 8 H 1.074410 1.801560 0.000000 9 C 2.676943 3.480063 2.777568 0.000000 10 H 3.200425 4.044171 2.923284 1.075837 0.000000 11 C 2.020137 2.457352 2.392166 1.389378 2.121403 12 H 2.457723 2.633077 2.546208 2.130076 2.437382 13 H 2.392480 2.546221 3.106944 2.127138 3.056196 14 C 3.146836 4.036741 3.448817 1.389292 2.121313 15 H 4.037036 5.000594 4.166253 2.130160 2.437460 16 H 3.447849 4.164801 4.023408 2.127512 3.056525 11 12 13 14 15 11 C 0.000000 12 H 1.076010 0.000000 13 H 1.074284 1.801402 0.000000 14 C 2.412469 3.378457 2.705523 0.000000 15 H 3.378565 4.251475 3.756502 1.076001 0.000000 16 H 2.705870 3.756836 2.556192 1.074259 1.801362 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 1.412573 -0.002321 0.277582 2 1 0 1.804649 -0.003302 1.279444 3 6 0 0.974865 -1.207583 -0.257127 4 1 0 1.297551 -2.127782 0.197780 5 1 0 0.820637 -1.278970 -1.317732 6 6 0 0.978963 1.204865 -0.256344 7 1 0 1.304542 2.123684 0.199261 8 1 0 0.825344 1.277390 -1.317239 9 6 0 -1.412421 0.002012 -0.277671 10 1 0 -1.804926 0.002308 -1.279352 11 6 0 -0.975021 1.207764 0.256385 12 1 0 -1.298256 2.127568 -0.198893 13 1 0 -0.821653 1.279494 1.317243 14 6 0 -0.978829 -1.204702 0.257092 15 1 0 -1.304354 -2.123903 -0.197749 16 1 0 -0.824306 -1.276697 1.317738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904778 4.0338681 2.4715993 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 231.7560623906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000020 0.000070 -0.004089 Ang= -0.47 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) = -231.619322202 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000014869 -0.000012973 -0.000057596 2 1 0.000002276 -0.000007750 -0.000007503 3 6 0.000022116 -0.000005617 0.000185007 4 1 -0.000012716 -0.000014274 -0.000021997 5 1 -0.000008858 0.000040504 -0.000079621 6 6 0.000030259 0.000089079 -0.000093024 7 1 0.000001436 -0.000014885 -0.000022375 8 1 -0.000008089 -0.000102472 0.000060362 9 6 0.000005586 -0.000063083 0.000014391 10 1 0.000013832 0.000027706 0.000016708 11 6 0.000026532 -0.000101185 -0.000033051 12 1 0.000006771 0.000050487 0.000044438 13 1 0.000000911 0.000056356 0.000039711 14 6 -0.000031781 0.000014624 -0.000042912 15 1 0.000001531 0.000025386 0.000003875 16 1 -0.000034936 0.000018096 -0.000006415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185007 RMS 0.000048316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118651 RMS 0.000029554 Search for a saddle point. Step number 30 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 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 0 0 Eigenvalues --- -0.12597 0.01003 0.01349 0.01710 0.01833 Eigenvalues --- 0.02040 0.02431 0.02850 0.02951 0.03544 Eigenvalues --- 0.03741 0.04638 0.05365 0.06308 0.07108 Eigenvalues --- 0.07986 0.08316 0.09497 0.10643 0.10987 Eigenvalues --- 0.11166 0.11817 0.13066 0.14201 0.14917 Eigenvalues --- 0.16348 0.18690 0.28679 0.31082 0.32401 Eigenvalues --- 0.34025 0.37434 0.38946 0.39084 0.40168 Eigenvalues --- 0.40242 0.40339 0.40481 0.41769 0.44822 Eigenvalues --- 0.49556 0.55685 Eigenvectors required to have negative eigenvalues: R6 A7 R10 A12 R2 1 0.28976 0.22417 -0.22408 -0.20750 -0.20166 D15 D13 R14 R13 D30 1 0.20017 -0.19217 -0.19073 0.18268 0.17613 RFO step: Lambda0=5.435348584D-08 Lambda=-7.23811100D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090537 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R2 2.62540 -0.00006 0.00000 0.00003 0.00003 2.62543 R3 2.62556 -0.00002 0.00000 -0.00003 -0.00003 2.62553 R4 2.03340 -0.00001 0.00000 -0.00004 -0.00004 2.03336 R5 2.02982 0.00008 0.00000 0.00025 0.00025 2.03007 R6 4.52101 0.00001 0.00000 -0.00072 -0.00072 4.52030 R7 5.87080 0.00000 0.00000 0.00008 0.00008 5.87088 R8 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R9 2.03034 -0.00012 0.00000 -0.00035 -0.00035 2.02999 R10 4.52054 -0.00002 0.00000 0.00081 0.00081 4.52135 R11 5.87127 -0.00003 0.00000 -0.00054 -0.00054 5.87073 R12 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R13 2.62554 -0.00002 0.00000 -0.00019 -0.00019 2.62535 R14 2.62538 -0.00007 0.00000 0.00000 0.00000 2.62538 R15 2.03336 0.00000 0.00000 0.00001 0.00001 2.03337 R16 2.03010 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R17 2.03335 0.00000 0.00000 0.00000 0.00000 2.03334 R18 2.03005 -0.00001 0.00000 0.00003 0.00003 2.03008 A1 2.06285 0.00000 0.00000 0.00002 0.00002 2.06287 A2 2.06280 0.00001 0.00000 0.00014 0.00014 2.06294 A3 2.10312 0.00000 0.00000 -0.00025 -0.00025 2.10287 A4 2.07682 0.00003 0.00000 0.00027 0.00027 2.07709 A5 2.07478 -0.00002 0.00000 0.00021 0.00021 2.07499 A6 1.98631 0.00002 0.00000 -0.00021 -0.00021 1.98611 A7 0.99556 0.00000 0.00000 0.00016 0.00016 0.99572 A8 0.70493 0.00000 0.00000 0.00033 0.00033 0.70526 A9 2.07691 -0.00002 0.00000 0.00026 0.00026 2.07717 A10 2.07456 0.00003 0.00000 -0.00005 -0.00005 2.07451 A11 1.98637 -0.00001 0.00000 0.00020 0.00020 1.98657 A12 0.99571 -0.00005 0.00000 -0.00026 -0.00026 0.99545 A13 0.70528 -0.00005 0.00000 -0.00055 -0.00055 0.70473 A14 2.06293 0.00001 0.00000 0.00008 0.00008 2.06301 A15 2.06291 0.00000 0.00000 -0.00002 -0.00002 2.06289 A16 2.10317 -0.00001 0.00000 -0.00037 -0.00037 2.10280 A17 1.58013 -0.00003 0.00000 -0.00080 -0.00080 1.57933 A18 1.49359 -0.00004 0.00000 -0.00049 -0.00049 1.49310 A19 2.07675 0.00000 0.00000 0.00025 0.00025 2.07700 A20 2.07427 0.00004 0.00000 0.00078 0.00077 2.07504 A21 1.98629 0.00000 0.00000 0.00026 0.00026 1.98655 A22 1.57913 0.00003 0.00000 0.00093 0.00093 1.58006 A23 1.49350 -0.00002 0.00000 -0.00104 -0.00104 1.49245 A24 2.07702 0.00002 0.00000 0.00018 0.00018 2.07720 A25 2.07504 -0.00004 0.00000 -0.00052 -0.00052 2.07452 A26 1.98627 0.00002 0.00000 0.00008 0.00008 1.98635 D1 -0.31596 0.00001 0.00000 0.00034 0.00034 -0.31562 D2 -2.87061 -0.00003 0.00000 -0.00010 -0.00010 -2.87071 D3 -3.10296 0.00001 0.00000 0.00059 0.00059 -3.10237 D4 0.62558 -0.00003 0.00000 0.00015 0.00015 0.62573 D5 0.31569 0.00000 0.00000 -0.00011 -0.00011 0.31558 D6 2.87022 0.00001 0.00000 0.00071 0.00071 2.87094 D7 3.10270 0.00000 0.00000 -0.00039 -0.00039 3.10231 D8 -0.62595 0.00001 0.00000 0.00044 0.00044 -0.62551 D9 -1.87406 0.00004 0.00000 0.00001 0.00001 -1.87405 D10 -1.94519 0.00004 0.00000 -0.00041 -0.00041 -1.94560 D11 1.82551 -0.00001 0.00000 -0.00056 -0.00056 1.82495 D12 1.75438 -0.00001 0.00000 -0.00098 -0.00098 1.75340 D13 2.02973 -0.00003 0.00000 -0.00071 -0.00071 2.02902 D14 -2.17549 -0.00001 0.00000 -0.00058 -0.00058 -2.17607 D15 1.87390 0.00002 0.00000 -0.00008 -0.00008 1.87382 D16 1.94541 0.00002 0.00000 -0.00058 -0.00058 1.94483 D17 -1.82576 0.00003 0.00000 0.00073 0.00073 -1.82502 D18 -1.75424 0.00002 0.00000 0.00023 0.00023 -1.75401 D19 -2.02885 -0.00004 0.00000 -0.00125 -0.00125 -2.03010 D20 2.17673 -0.00005 0.00000 -0.00159 -0.00159 2.17514 D21 -1.17187 0.00003 0.00000 0.00087 0.00087 -1.17100 D22 0.31582 -0.00003 0.00000 -0.00014 -0.00015 0.31568 D23 2.86934 0.00004 0.00000 0.00229 0.00229 2.87163 D24 1.61592 0.00001 0.00000 -0.00009 -0.00009 1.61583 D25 3.10361 -0.00005 0.00000 -0.00111 -0.00111 3.10250 D26 -0.62606 0.00002 0.00000 0.00133 0.00133 -0.62473 D27 1.17178 -0.00001 0.00000 -0.00080 -0.00080 1.17098 D28 -0.31524 0.00000 0.00000 -0.00012 -0.00012 -0.31536 D29 -2.87062 -0.00001 0.00000 0.00033 0.00033 -2.87029 D30 -1.61601 0.00001 0.00000 0.00014 0.00014 -1.61587 D31 -3.10303 0.00002 0.00000 0.00082 0.00082 -3.10221 D32 0.62477 0.00001 0.00000 0.00127 0.00127 0.62604 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-3.346707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000426 0.352898 1.183915 2 1 0 -0.049047 -0.315583 2.025417 3 6 0 1.167183 0.373829 0.429965 4 1 0 2.069269 -0.032302 0.853157 5 1 0 1.335251 1.193718 -0.243526 6 6 0 -1.191949 0.826456 0.650684 7 1 0 -2.088759 0.765436 1.242105 8 1 0 -1.164486 1.673290 -0.009679 9 6 0 -0.423171 -0.534404 -1.522245 10 1 0 -0.374008 0.133996 -2.363833 11 6 0 -1.589710 -0.555741 -0.768041 12 1 0 -2.492021 -0.150011 -1.191157 13 1 0 -1.756947 -1.375188 -0.093820 14 6 0 0.769381 -1.007542 -0.989245 15 1 0 1.666103 -0.946163 -1.580764 16 1 0 0.742368 -1.854719 -0.329225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.389317 2.121314 0.000000 4 H 2.130233 2.437562 1.076008 0.000000 5 H 2.127516 3.056530 1.074269 1.801283 0.000000 6 C 1.389370 2.121407 2.412279 3.378461 2.705778 7 H 2.130321 2.437746 3.378474 4.251689 3.756909 8 H 2.127233 3.056377 2.705284 3.756421 2.556043 9 C 2.879243 3.574040 2.676796 3.479497 2.777332 10 H 3.574162 4.424165 3.199702 4.043053 2.922375 11 C 2.676620 3.199176 3.146392 4.036137 3.448350 12 H 3.479393 4.042510 4.036362 4.999844 4.165528 13 H 2.776192 2.920761 3.447310 4.164137 4.022856 14 C 2.676698 3.199503 2.020047 2.456674 2.392039 15 H 3.479295 4.042761 2.456488 2.630904 2.544947 16 H 2.777345 2.922262 2.392335 2.545565 3.106738 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074227 1.801511 0.000000 9 C 2.676673 3.479281 2.776926 0.000000 10 H 3.199351 4.042508 2.921699 1.075847 0.000000 11 C 2.020264 2.456674 2.392595 1.389278 2.121373 12 H 2.456838 2.630860 2.546108 2.130145 2.437583 13 H 2.391808 2.545007 3.106655 2.127504 3.056651 14 C 3.146384 4.036253 3.447644 1.389291 2.121306 15 H 4.036087 4.999715 4.164382 2.130267 2.437620 16 H 3.448261 4.165281 4.023065 2.127207 3.056291 11 12 13 14 15 11 C 0.000000 12 H 1.076015 0.000000 13 H 1.074260 1.801538 0.000000 14 C 2.412129 3.378294 2.705417 0.000000 15 H 3.378353 4.251546 3.756639 1.075998 0.000000 16 H 2.705271 3.756358 2.555766 1.074274 1.801419 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 1.412564 0.000135 0.277684 2 1 0 1.804283 0.000316 1.279681 3 6 0 0.976954 -1.206111 -0.256561 4 1 0 1.300519 -2.125691 0.198929 5 1 0 0.823049 -1.278490 -1.317281 6 6 0 0.976818 1.206168 -0.257066 7 1 0 1.300199 2.125998 0.198025 8 1 0 0.822866 1.277553 -1.317804 9 6 0 -1.412612 0.000025 -0.277671 10 1 0 -1.804497 0.000124 -1.279606 11 6 0 -0.976943 1.206004 0.257023 12 1 0 -1.300674 2.125736 -0.198059 13 1 0 -0.822053 1.277721 1.317637 14 6 0 -0.976830 -1.206125 0.256582 15 1 0 -1.300139 -2.125810 -0.198855 16 1 0 -0.823261 -1.278044 1.317388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909506 4.0340416 2.4719023 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 231.7644128359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000003 -0.000791 Ang= 0.09 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) = -231.619322313 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000086427 0.000035144 -0.000087317 2 1 -0.000003711 -0.000002576 -0.000002609 3 6 0.000062909 -0.000019717 -0.000003830 4 1 -0.000013280 -0.000001579 0.000023379 5 1 -0.000048763 -0.000003344 0.000008011 6 6 0.000090780 -0.000018695 0.000101367 7 1 0.000013251 0.000016180 0.000015331 8 1 -0.000022081 -0.000010767 -0.000032550 9 6 -0.000007613 0.000001370 0.000070333 10 1 -0.000018521 0.000003489 0.000007100 11 6 -0.000039556 0.000054445 -0.000055289 12 1 0.000002501 -0.000020573 0.000006313 13 1 0.000014834 -0.000010560 -0.000047747 14 6 0.000061012 -0.000044325 0.000006386 15 1 -0.000016339 -0.000013713 -0.000027036 16 1 0.000011002 0.000035223 0.000018159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101367 RMS 0.000038128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095723 RMS 0.000023875 Search for a saddle point. Step number 31 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 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 0 0 0 Eigenvalues --- -0.12545 0.00148 0.01320 0.01689 0.01866 Eigenvalues --- 0.02062 0.02401 0.02822 0.03310 0.03526 Eigenvalues --- 0.03837 0.04807 0.05739 0.06503 0.07149 Eigenvalues --- 0.08015 0.08470 0.09574 0.10655 0.10966 Eigenvalues --- 0.11254 0.11851 0.13148 0.14250 0.14923 Eigenvalues --- 0.16303 0.18846 0.28791 0.31135 0.32418 Eigenvalues --- 0.34215 0.37297 0.38948 0.39087 0.40175 Eigenvalues --- 0.40242 0.40339 0.40481 0.41851 0.44924 Eigenvalues --- 0.49603 0.55626 Eigenvectors required to have negative eigenvalues: R6 R10 A7 A12 D15 1 0.28956 -0.23579 0.22118 -0.20675 0.20627 R2 R14 R13 D32 D27 1 -0.20106 -0.19200 0.18437 -0.17954 0.17826 RFO step: Lambda0=1.154081637D-08 Lambda=-4.62730333D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158978 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00004 0.00004 2.03309 R2 2.62543 0.00000 0.00000 -0.00017 -0.00017 2.62526 R3 2.62553 -0.00010 0.00000 -0.00039 -0.00039 2.62514 R4 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03335 R5 2.03007 0.00000 0.00000 -0.00014 -0.00014 2.02993 R6 4.52030 0.00000 0.00000 0.00088 0.00088 4.52117 R7 5.87088 -0.00002 0.00000 -0.00058 -0.00058 5.87030 R8 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03331 R9 2.02999 0.00002 0.00000 0.00001 0.00001 2.03000 R10 4.52135 0.00000 0.00000 -0.00041 -0.00041 4.52094 R11 5.87073 0.00001 0.00000 0.00035 0.00035 5.87108 R12 2.03306 0.00000 0.00000 0.00003 0.00003 2.03308 R13 2.62535 -0.00003 0.00000 0.00001 0.00001 2.62537 R14 2.62538 0.00005 0.00000 0.00009 0.00009 2.62547 R15 2.03337 -0.00001 0.00000 -0.00009 -0.00009 2.03328 R16 2.03006 -0.00003 0.00000 0.00003 0.00003 2.03009 R17 2.03334 0.00000 0.00000 0.00002 0.00002 2.03337 R18 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 A1 2.06287 -0.00001 0.00000 -0.00032 -0.00032 2.06255 A2 2.06294 -0.00002 0.00000 -0.00020 -0.00020 2.06274 A3 2.10287 0.00004 0.00000 0.00066 0.00066 2.10353 A4 2.07709 0.00000 0.00000 -0.00035 -0.00035 2.07674 A5 2.07499 -0.00005 0.00000 -0.00020 -0.00020 2.07479 A6 1.98611 0.00005 0.00000 0.00037 0.00037 1.98648 A7 0.99572 0.00000 0.00000 0.00014 0.00013 0.99585 A8 0.70526 0.00000 0.00000 0.00012 0.00012 0.70537 A9 2.07717 -0.00001 0.00000 -0.00005 -0.00005 2.07713 A10 2.07451 0.00001 0.00000 0.00020 0.00020 2.07471 A11 1.98657 0.00000 0.00000 0.00009 0.00009 1.98666 A12 0.99545 0.00004 0.00000 0.00094 0.00094 0.99639 A13 0.70473 0.00005 0.00000 0.00092 0.00092 0.70566 A14 2.06301 -0.00004 0.00000 -0.00070 -0.00070 2.06231 A15 2.06289 -0.00001 0.00000 -0.00061 -0.00061 2.06227 A16 2.10280 0.00005 0.00000 0.00106 0.00106 2.10386 A17 1.57933 0.00000 0.00000 -0.00102 -0.00102 1.57831 A18 1.49310 0.00001 0.00000 0.00046 0.00046 1.49356 A19 2.07700 0.00003 0.00000 0.00054 0.00054 2.07754 A20 2.07504 -0.00004 0.00000 -0.00059 -0.00059 2.07446 A21 1.98655 0.00000 0.00000 0.00021 0.00021 1.98676 A22 1.58006 -0.00003 0.00000 0.00072 0.00072 1.58078 A23 1.49245 0.00003 0.00000 -0.00062 -0.00062 1.49184 A24 2.07720 -0.00002 0.00000 -0.00084 -0.00084 2.07636 A25 2.07452 0.00003 0.00000 0.00082 0.00082 2.07534 A26 1.98635 0.00000 0.00000 0.00033 0.00033 1.98668 D1 -0.31562 0.00000 0.00000 0.00106 0.00106 -0.31456 D2 -2.87071 0.00000 0.00000 0.00127 0.00127 -2.86944 D3 -3.10237 -0.00001 0.00000 0.00064 0.00064 -3.10172 D4 0.62573 -0.00001 0.00000 0.00085 0.00085 0.62658 D5 0.31558 0.00000 0.00000 0.00139 0.00139 0.31697 D6 2.87094 0.00000 0.00000 0.00185 0.00185 2.87279 D7 3.10231 0.00002 0.00000 0.00179 0.00179 3.10410 D8 -0.62551 0.00002 0.00000 0.00224 0.00225 -0.62327 D9 -1.87405 0.00000 0.00000 -0.00077 -0.00077 -1.87482 D10 -1.94560 -0.00001 0.00000 -0.00233 -0.00233 -1.94793 D11 1.82495 0.00001 0.00000 -0.00035 -0.00035 1.82460 D12 1.75340 0.00001 0.00000 -0.00191 -0.00191 1.75149 D13 2.02902 0.00000 0.00000 -0.00229 -0.00229 2.02673 D14 -2.17607 -0.00002 0.00000 -0.00317 -0.00317 -2.17924 D15 1.87382 -0.00001 0.00000 -0.00146 -0.00146 1.87236 D16 1.94483 -0.00001 0.00000 -0.00254 -0.00254 1.94229 D17 -1.82502 -0.00001 0.00000 -0.00108 -0.00108 -1.82610 D18 -1.75401 -0.00001 0.00000 -0.00215 -0.00215 -1.75617 D19 -2.03010 0.00005 0.00000 -0.00088 -0.00088 -2.03099 D20 2.17514 0.00002 0.00000 -0.00150 -0.00150 2.17365 D21 -1.17100 -0.00001 0.00000 0.00171 0.00171 -1.16928 D22 0.31568 0.00000 0.00000 0.00165 0.00165 0.31733 D23 2.87163 -0.00002 0.00000 0.00203 0.00203 2.87366 D24 1.61583 0.00000 0.00000 0.00077 0.00077 1.61660 D25 3.10250 0.00001 0.00000 0.00071 0.00071 3.10321 D26 -0.62473 -0.00001 0.00000 0.00109 0.00109 -0.62364 D27 1.17098 0.00000 0.00000 -0.00048 -0.00048 1.17051 D28 -0.31536 -0.00001 0.00000 -0.00020 -0.00020 -0.31556 D29 -2.87029 -0.00002 0.00000 -0.00089 -0.00089 -2.87118 D30 -1.61587 0.00000 0.00000 0.00048 0.00048 -1.61539 D31 -3.10221 -0.00001 0.00000 0.00076 0.00076 -3.10145 D32 0.62604 -0.00002 0.00000 0.00007 0.00007 0.62611 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005557 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-2.257407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000189 0.353237 1.183695 2 1 0 -0.050315 -0.314928 2.025436 3 6 0 1.167034 0.373143 0.430604 4 1 0 2.068172 -0.034269 0.854562 5 1 0 1.336386 1.193241 -0.242190 6 6 0 -1.192072 0.827393 0.650438 7 1 0 -2.088608 0.768376 1.242445 8 1 0 -1.164062 1.672908 -0.011595 9 6 0 -0.423426 -0.534795 -1.521898 10 1 0 -0.374723 0.134721 -2.362644 11 6 0 -1.589984 -0.556515 -0.767723 12 1 0 -2.492750 -0.151567 -1.190495 13 1 0 -1.756084 -1.375913 -0.093137 14 6 0 0.769919 -1.007578 -0.990236 15 1 0 1.665726 -0.944415 -1.582975 16 1 0 0.744861 -1.855067 -0.330580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.389227 2.121054 0.000000 4 H 2.129932 2.436740 1.076000 0.000000 5 H 2.127249 3.056082 1.074194 1.801432 0.000000 6 C 1.389162 2.121114 2.412478 3.378360 2.706239 7 H 2.130090 2.437470 3.378535 4.251295 3.757025 8 H 2.127169 3.056373 2.705353 3.756597 2.556461 9 C 2.878883 3.573672 2.676971 3.479389 2.778615 10 H 3.572751 4.422971 3.199389 4.043107 2.923129 11 C 2.676402 3.198544 3.146649 4.035673 3.449851 12 H 3.479147 4.041582 4.036991 4.999802 4.167742 13 H 2.775504 2.919535 3.446464 4.162100 4.023200 14 C 2.677847 3.201067 2.020613 2.456842 2.392502 15 H 3.480465 4.044957 2.457468 2.632853 2.544748 16 H 2.779341 2.924918 2.392185 2.543820 3.106428 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074229 1.801549 0.000000 9 C 2.676829 3.480328 2.775520 0.000000 10 H 3.197892 4.041731 2.918305 1.075861 0.000000 11 C 2.021068 2.458605 2.392377 1.389284 2.120952 12 H 2.457470 2.632266 2.546355 2.130444 2.437607 13 H 2.392816 2.548004 3.106839 2.127162 3.056278 14 C 3.147751 4.038571 3.447177 1.389338 2.120980 15 H 4.036638 5.001167 4.162609 2.129806 2.436360 16 H 3.451042 4.169581 4.023971 2.127734 3.056470 11 12 13 14 15 11 C 0.000000 12 H 1.075967 0.000000 13 H 1.074276 1.801637 0.000000 14 C 2.412905 3.379033 2.705763 0.000000 15 H 3.378572 4.251537 3.756940 1.076011 0.000000 16 H 2.707181 3.758123 2.557478 1.074250 1.801604 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 1.412411 -0.007512 0.277626 2 1 0 1.804137 -0.009027 1.279640 3 6 0 0.970275 -1.211710 -0.255643 4 1 0 1.288287 -2.132457 0.201379 5 1 0 0.817118 -1.284201 -1.316389 6 6 0 0.984123 1.200727 -0.257629 7 1 0 1.314233 2.118757 0.196223 8 1 0 0.828856 1.272233 -1.318170 9 6 0 -1.412394 0.008366 -0.277522 10 1 0 -1.802851 0.011610 -1.280025 11 6 0 -0.970093 1.211672 0.257768 12 1 0 -1.288550 2.133659 -0.196358 13 1 0 -0.814514 1.281263 1.318438 14 6 0 -0.984569 -1.201189 0.255583 15 1 0 -1.313425 -2.117802 -0.202101 16 1 0 -0.831804 -1.276155 1.316269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898497 4.0332688 2.4711612 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 231.7472069224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000058 0.000080 0.002880 Ang= -0.33 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) = -231.619321596 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 -0.000026696 -0.000083173 0.000079981 2 1 -0.000021436 0.000015534 0.000010533 3 6 0.000102004 -0.000036823 -0.000065371 4 1 0.000013938 0.000040695 0.000007369 5 1 -0.000010676 0.000008439 -0.000059360 6 6 0.000098622 0.000035643 -0.000007573 7 1 -0.000031805 -0.000067466 -0.000053463 8 1 -0.000013085 0.000027611 0.000025632 9 6 -0.000104330 0.000125073 0.000020252 10 1 -0.000012624 -0.000048671 -0.000055737 11 6 0.000131596 -0.000119163 0.000032811 12 1 0.000016737 0.000013861 -0.000019348 13 1 -0.000043292 0.000018384 -0.000029773 14 6 -0.000070838 0.000099207 0.000086539 15 1 0.000015830 -0.000029643 0.000045366 16 1 -0.000043944 0.000000492 -0.000017858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131596 RMS 0.000056725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129317 RMS 0.000040015 Search for a saddle point. Step number 32 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 32 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 0 0 0 0 Eigenvalues --- -0.12686 0.00277 0.01478 0.01603 0.01845 Eigenvalues --- 0.02015 0.02549 0.02798 0.03278 0.03497 Eigenvalues --- 0.03938 0.04782 0.05728 0.06618 0.07167 Eigenvalues --- 0.08091 0.08517 0.09667 0.10747 0.11046 Eigenvalues --- 0.11276 0.11905 0.13147 0.14290 0.15040 Eigenvalues --- 0.16280 0.19017 0.28901 0.31125 0.32508 Eigenvalues --- 0.34257 0.37235 0.38948 0.39094 0.40186 Eigenvalues --- 0.40244 0.40343 0.40480 0.41905 0.44933 Eigenvalues --- 0.49650 0.55663 Eigenvectors required to have negative eigenvalues: R6 R10 A7 D15 A12 1 0.26632 -0.24584 0.22312 0.21471 -0.20816 R2 R14 R13 D27 R7 1 -0.20029 -0.19122 0.18734 0.18564 -0.18371 RFO step: Lambda0=5.730539998D-08 Lambda=-2.13587334D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325813 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R2 2.62526 0.00006 0.00000 -0.00003 -0.00003 2.62523 R3 2.62514 0.00000 0.00000 0.00031 0.00031 2.62545 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03332 R5 2.02993 0.00003 0.00000 -0.00044 -0.00044 2.02949 R6 4.52117 -0.00005 0.00000 -0.00220 -0.00220 4.51898 R7 5.87030 0.00001 0.00000 -0.00147 -0.00147 5.86883 R8 2.03331 0.00000 0.00000 0.00006 0.00006 2.03337 R9 2.03000 0.00002 0.00000 -0.00018 -0.00018 2.02982 R10 4.52094 0.00001 0.00000 -0.00052 -0.00052 4.52042 R11 5.87108 -0.00002 0.00000 -0.00186 -0.00186 5.86921 R12 2.03308 0.00001 0.00000 -0.00002 -0.00002 2.03306 R13 2.62537 -0.00013 0.00000 0.00024 0.00024 2.62561 R14 2.62547 -0.00001 0.00000 -0.00006 -0.00006 2.62541 R15 2.03328 0.00000 0.00000 0.00010 0.00010 2.03338 R16 2.03009 -0.00002 0.00000 0.00020 0.00020 2.03029 R17 2.03337 -0.00001 0.00000 0.00002 0.00002 2.03339 R18 2.03004 -0.00002 0.00000 -0.00006 -0.00006 2.02998 A1 2.06255 0.00005 0.00000 -0.00001 -0.00001 2.06254 A2 2.06274 0.00001 0.00000 -0.00018 -0.00018 2.06256 A3 2.10353 -0.00006 0.00000 0.00013 0.00013 2.10366 A4 2.07674 -0.00001 0.00000 0.00042 0.00042 2.07717 A5 2.07479 0.00009 0.00000 -0.00081 -0.00081 2.07398 A6 1.98648 -0.00007 0.00000 0.00020 0.00020 1.98668 A7 0.99585 -0.00006 0.00000 0.00017 0.00017 0.99602 A8 0.70537 -0.00005 0.00000 -0.00017 -0.00017 0.70521 A9 2.07713 0.00000 0.00000 -0.00072 -0.00072 2.07640 A10 2.07471 0.00001 0.00000 0.00089 0.00089 2.07560 A11 1.98666 0.00000 0.00000 -0.00077 -0.00077 1.98589 A12 0.99639 -0.00004 0.00000 -0.00002 -0.00002 0.99637 A13 0.70566 -0.00004 0.00000 0.00009 0.00010 0.70575 A14 2.06231 0.00007 0.00000 0.00009 0.00009 2.06240 A15 2.06227 0.00004 0.00000 0.00025 0.00026 2.06253 A16 2.10386 -0.00010 0.00000 -0.00005 -0.00005 2.10381 A17 1.57831 0.00000 0.00000 0.00300 0.00300 1.58131 A18 1.49356 0.00002 0.00000 -0.00256 -0.00255 1.49100 A19 2.07754 -0.00004 0.00000 -0.00088 -0.00088 2.07666 A20 2.07446 0.00003 0.00000 0.00087 0.00087 2.07533 A21 1.98676 0.00000 0.00000 0.00006 0.00006 1.98682 A22 1.58078 0.00004 0.00000 -0.00237 -0.00237 1.57841 A23 1.49184 -0.00004 0.00000 0.00166 0.00166 1.49350 A24 2.07636 0.00003 0.00000 0.00053 0.00054 2.07690 A25 2.07534 -0.00005 0.00000 -0.00019 -0.00019 2.07515 A26 1.98668 0.00000 0.00000 -0.00002 -0.00002 1.98666 D1 -0.31456 -0.00001 0.00000 -0.00225 -0.00225 -0.31681 D2 -2.86944 -0.00002 0.00000 -0.00198 -0.00198 -2.87143 D3 -3.10172 0.00000 0.00000 -0.00202 -0.00202 -3.10375 D4 0.62658 -0.00001 0.00000 -0.00176 -0.00176 0.62482 D5 0.31697 -0.00004 0.00000 -0.00236 -0.00236 0.31461 D6 2.87279 -0.00001 0.00000 -0.00373 -0.00373 2.86906 D7 3.10410 -0.00004 0.00000 -0.00255 -0.00255 3.10155 D8 -0.62327 -0.00001 0.00000 -0.00392 -0.00392 -0.62719 D9 -1.87482 0.00003 0.00000 0.00107 0.00107 -1.87374 D10 -1.94793 0.00006 0.00000 0.00378 0.00378 -1.94415 D11 1.82460 0.00001 0.00000 0.00123 0.00123 1.82583 D12 1.75149 0.00003 0.00000 0.00393 0.00394 1.75542 D13 2.02673 0.00006 0.00000 0.00421 0.00421 2.03093 D14 -2.17924 0.00008 0.00000 0.00489 0.00489 -2.17435 D15 1.87236 0.00002 0.00000 0.00191 0.00191 1.87427 D16 1.94229 0.00002 0.00000 0.00541 0.00540 1.94769 D17 -1.82610 0.00005 0.00000 0.00059 0.00059 -1.82551 D18 -1.75617 0.00005 0.00000 0.00409 0.00409 -1.75208 D19 -2.03099 -0.00003 0.00000 0.00475 0.00475 -2.02624 D20 2.17365 0.00001 0.00000 0.00580 0.00580 2.17945 D21 -1.16928 -0.00005 0.00000 -0.00207 -0.00207 -1.17135 D22 0.31733 -0.00003 0.00000 -0.00329 -0.00329 0.31404 D23 2.87366 -0.00005 0.00000 -0.00317 -0.00317 2.87049 D24 1.61660 -0.00002 0.00000 -0.00109 -0.00109 1.61551 D25 3.10321 0.00000 0.00000 -0.00231 -0.00231 3.10090 D26 -0.62364 -0.00003 0.00000 -0.00219 -0.00219 -0.62583 D27 1.17051 -0.00004 0.00000 0.00013 0.00013 1.17064 D28 -0.31556 -0.00001 0.00000 -0.00043 -0.00043 -0.31599 D29 -2.87118 0.00003 0.00000 -0.00102 -0.00102 -2.87220 D30 -1.61539 -0.00007 0.00000 -0.00082 -0.00082 -1.61620 D31 -3.10145 -0.00004 0.00000 -0.00138 -0.00138 -3.10283 D32 0.62611 0.00000 0.00000 -0.00197 -0.00197 0.62415 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009426 0.001800 NO RMS Displacement 0.003257 0.001200 NO Predicted change in Energy=-1.039664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001074 0.353122 1.183631 2 1 0 -0.047295 -0.314815 2.025653 3 6 0 1.167297 0.373954 0.429047 4 1 0 2.070084 -0.030402 0.852394 5 1 0 1.333306 1.193229 -0.245209 6 6 0 -1.192252 0.825670 0.651742 7 1 0 -2.087967 0.763388 1.244713 8 1 0 -1.167499 1.673032 -0.007899 9 6 0 -0.422445 -0.534820 -1.522093 10 1 0 -0.372243 0.133531 -2.363661 11 6 0 -1.590068 -0.554945 -0.769288 12 1 0 -2.490958 -0.147064 -1.193373 13 1 0 -1.759659 -1.374584 -0.095694 14 6 0 0.769677 -1.008610 -0.988672 15 1 0 1.666377 -0.948119 -1.580358 16 1 0 0.742456 -1.854595 -0.327223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389211 2.121034 0.000000 4 H 2.130168 2.437359 1.075989 0.000000 5 H 2.126548 3.055662 1.073961 1.801346 0.000000 6 C 1.389328 2.121147 2.412698 3.378751 2.705192 7 H 2.129822 2.436542 3.378419 4.251284 3.756293 8 H 2.127784 3.056424 2.707360 3.758156 2.557450 9 C 2.879019 3.574303 2.675836 3.479271 2.774751 10 H 3.573634 4.424102 3.198000 4.041639 2.918851 11 C 2.677725 3.201486 3.146732 4.037538 3.446285 12 H 3.480022 4.044967 4.035658 5.000188 4.161778 13 H 2.778816 2.924964 3.449610 4.168049 4.022741 14 C 2.676558 3.199211 2.019780 2.457127 2.391340 15 H 3.479381 4.042407 2.456556 2.631248 2.545374 16 H 2.776030 2.920728 2.391415 2.545933 3.105649 6 7 8 9 10 6 C 0.000000 7 H 1.076011 0.000000 8 H 1.074132 1.801041 0.000000 9 C 2.677516 3.480592 2.778938 0.000000 10 H 3.200644 4.044847 2.924399 1.075849 0.000000 11 C 2.020812 2.458069 2.392103 1.389411 2.121113 12 H 2.457091 2.633550 2.543549 2.130061 2.436650 13 H 2.392014 2.544682 3.105853 2.127900 3.056633 14 C 3.147174 4.036597 3.450473 1.389305 2.121099 15 H 4.037370 5.000538 4.168202 2.130114 2.437110 16 H 3.447504 4.163666 4.024182 2.127560 3.056514 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074383 1.801806 0.000000 14 C 2.412952 3.378743 2.707192 0.000000 15 H 3.378884 4.251457 3.758167 1.076021 0.000000 16 H 2.706507 3.757771 2.558240 1.074219 1.801575 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 1.412651 -0.004104 0.277133 2 1 0 1.805327 -0.006067 1.278774 3 6 0 0.973150 -1.208656 -0.257471 4 1 0 1.295428 -2.129508 0.196312 5 1 0 0.817687 -1.278609 -1.317815 6 6 0 0.980553 1.204030 -0.255723 7 1 0 1.307294 2.121756 0.201245 8 1 0 0.827141 1.278824 -1.316209 9 6 0 -1.412470 0.003170 -0.277291 10 1 0 -1.804243 0.003456 -1.279272 11 6 0 -0.974394 1.209064 0.255975 12 1 0 -1.295281 2.128651 -0.201418 13 1 0 -0.820286 1.282394 1.316716 14 6 0 -0.979861 -1.203882 0.257540 15 1 0 -1.306194 -2.122790 -0.197362 16 1 0 -0.824651 -1.275842 1.318048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897600 4.0340121 2.4711779 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 231.7518564747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.000116 -0.001560 Ang= -0.18 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) = -231.619321515 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000200623 -0.000107147 0.000057893 2 1 -0.000016383 -0.000004263 0.000001412 3 6 0.000007053 0.000026453 -0.000006688 4 1 -0.000007572 -0.000029120 -0.000015471 5 1 0.000115803 0.000165903 -0.000125444 6 6 0.000079644 0.000031331 0.000151120 7 1 -0.000024190 -0.000037902 -0.000028750 8 1 0.000100144 0.000032586 -0.000088328 9 6 -0.000229814 0.000015796 0.000065280 10 1 0.000008653 -0.000005809 -0.000016113 11 6 0.000167396 -0.000070545 0.000018460 12 1 -0.000004708 -0.000067367 0.000013560 13 1 0.000039754 0.000065930 -0.000103999 14 6 0.000012823 0.000062679 0.000122679 15 1 -0.000018792 -0.000020119 0.000013797 16 1 -0.000029189 -0.000058406 -0.000059408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229814 RMS 0.000079881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220468 RMS 0.000055394 Search for a saddle point. Step number 33 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 32 33 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 0 0 0 0 0 Eigenvalues --- -0.12567 0.00818 0.01311 0.01634 0.01880 Eigenvalues --- 0.02183 0.02801 0.03004 0.03196 0.03592 Eigenvalues --- 0.04271 0.04816 0.05713 0.06679 0.07113 Eigenvalues --- 0.08122 0.08519 0.09662 0.10797 0.11149 Eigenvalues --- 0.11339 0.11869 0.13304 0.14306 0.15004 Eigenvalues --- 0.16447 0.19349 0.29032 0.31406 0.32725 Eigenvalues --- 0.34485 0.37207 0.38951 0.39100 0.40195 Eigenvalues --- 0.40245 0.40350 0.40479 0.41936 0.44932 Eigenvalues --- 0.49795 0.55730 Eigenvectors required to have negative eigenvalues: R6 R10 A7 A12 D15 1 -0.27710 0.23659 -0.21545 0.21305 -0.21061 R2 R14 D27 R13 D32 1 0.20236 0.19135 -0.18939 -0.18759 0.17171 RFO step: Lambda0=1.459708387D-07 Lambda=-2.21846630D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165253 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62523 0.00012 0.00000 0.00011 0.00011 2.62534 R3 2.62545 -0.00014 0.00000 -0.00018 -0.00018 2.62527 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.02949 0.00014 0.00000 0.00059 0.00059 2.03009 R6 4.51898 -0.00001 0.00000 0.00144 0.00144 4.52041 R7 5.86883 0.00006 0.00000 0.00145 0.00145 5.87028 R8 2.03337 0.00001 0.00000 -0.00002 -0.00002 2.03334 R9 2.02982 0.00006 0.00000 0.00029 0.00029 2.03010 R10 4.52042 0.00002 0.00000 0.00014 0.00014 4.52056 R11 5.86921 0.00000 0.00000 0.00163 0.00163 5.87084 R12 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R13 2.62561 -0.00022 0.00000 -0.00027 -0.00027 2.62534 R14 2.62541 0.00000 0.00000 -0.00010 -0.00010 2.62530 R15 2.03338 -0.00003 0.00000 -0.00007 -0.00007 2.03331 R16 2.03029 -0.00012 0.00000 -0.00038 -0.00038 2.02991 R17 2.03339 -0.00002 0.00000 -0.00007 -0.00007 2.03332 R18 2.02998 -0.00004 0.00000 -0.00003 -0.00003 2.02995 A1 2.06254 0.00006 0.00000 0.00037 0.00037 2.06291 A2 2.06256 0.00003 0.00000 0.00029 0.00029 2.06285 A3 2.10366 -0.00009 0.00000 -0.00069 -0.00069 2.10298 A4 2.07717 -0.00003 0.00000 -0.00010 -0.00010 2.07707 A5 2.07398 0.00009 0.00000 0.00100 0.00100 2.07498 A6 1.98668 -0.00002 0.00000 -0.00020 -0.00020 1.98648 A7 0.99602 -0.00008 0.00000 -0.00008 -0.00008 0.99594 A8 0.70521 -0.00006 0.00000 0.00012 0.00012 0.70533 A9 2.07640 0.00000 0.00000 0.00074 0.00074 2.07714 A10 2.07560 0.00003 0.00000 -0.00082 -0.00082 2.07478 A11 1.98589 0.00000 0.00000 0.00061 0.00061 1.98650 A12 0.99637 -0.00005 0.00000 -0.00075 -0.00076 0.99561 A13 0.70575 -0.00003 0.00000 -0.00065 -0.00065 0.70511 A14 2.06240 0.00005 0.00000 0.00030 0.00030 2.06270 A15 2.06253 0.00002 0.00000 0.00012 0.00012 2.06265 A16 2.10381 -0.00006 0.00000 -0.00068 -0.00068 2.10313 A17 1.58131 -0.00004 0.00000 -0.00167 -0.00167 1.57964 A18 1.49100 0.00006 0.00000 0.00211 0.00212 1.49312 A19 2.07666 -0.00001 0.00000 0.00038 0.00038 2.07704 A20 2.07533 -0.00004 0.00000 -0.00079 -0.00079 2.07453 A21 1.98682 0.00001 0.00000 -0.00038 -0.00038 1.98644 A22 1.57841 0.00006 0.00000 0.00128 0.00128 1.57969 A23 1.49350 -0.00005 0.00000 -0.00056 -0.00056 1.49294 A24 2.07690 0.00002 0.00000 0.00017 0.00017 2.07707 A25 2.07515 -0.00006 0.00000 -0.00049 -0.00049 2.07466 A26 1.98666 0.00000 0.00000 -0.00012 -0.00012 1.98654 D1 -0.31681 0.00002 0.00000 0.00117 0.00117 -0.31564 D2 -2.87143 -0.00002 0.00000 -0.00005 -0.00005 -2.87148 D3 -3.10375 0.00002 0.00000 0.00119 0.00119 -3.10256 D4 0.62482 -0.00002 0.00000 -0.00003 -0.00003 0.62479 D5 0.31461 -0.00002 0.00000 0.00072 0.00072 0.31533 D6 2.86906 0.00004 0.00000 0.00190 0.00190 2.87096 D7 3.10155 -0.00001 0.00000 0.00072 0.00072 3.10226 D8 -0.62719 0.00005 0.00000 0.00189 0.00189 -0.62529 D9 -1.87374 0.00003 0.00000 0.00037 0.00037 -1.87338 D10 -1.94415 0.00002 0.00000 -0.00045 -0.00045 -1.94460 D11 1.82583 -0.00001 0.00000 -0.00080 -0.00080 1.82503 D12 1.75542 -0.00002 0.00000 -0.00161 -0.00161 1.75381 D13 2.03093 -0.00002 0.00000 -0.00148 -0.00148 2.02945 D14 -2.17435 0.00000 0.00000 -0.00140 -0.00140 -2.17575 D15 1.87427 0.00002 0.00000 -0.00021 -0.00021 1.87406 D16 1.94769 -0.00005 0.00000 -0.00234 -0.00235 1.94535 D17 -1.82551 0.00007 0.00000 0.00098 0.00098 -1.82453 D18 -1.75208 0.00000 0.00000 -0.00115 -0.00115 -1.75324 D19 -2.02624 -0.00008 0.00000 -0.00301 -0.00301 -2.02924 D20 2.17945 -0.00008 0.00000 -0.00346 -0.00346 2.17599 D21 -1.17135 -0.00002 0.00000 0.00100 0.00100 -1.17035 D22 0.31404 0.00002 0.00000 0.00248 0.00248 0.31652 D23 2.87049 -0.00004 0.00000 0.00089 0.00089 2.87138 D24 1.61551 -0.00001 0.00000 0.00022 0.00022 1.61574 D25 3.10090 0.00003 0.00000 0.00170 0.00170 3.10260 D26 -0.62583 -0.00003 0.00000 0.00012 0.00012 -0.62572 D27 1.17064 -0.00005 0.00000 -0.00045 -0.00045 1.17018 D28 -0.31599 -0.00003 0.00000 -0.00053 -0.00053 -0.31651 D29 -2.87220 0.00005 0.00000 0.00033 0.00033 -2.87187 D30 -1.61620 -0.00007 0.00000 0.00029 0.00029 -1.61592 D31 -3.10283 -0.00004 0.00000 0.00021 0.00022 -3.10261 D32 0.62415 0.00004 0.00000 0.00107 0.00107 0.62522 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005130 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-1.036222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000620 0.352840 1.183776 2 1 0 -0.048757 -0.315734 2.025217 3 6 0 1.167372 0.374174 0.429912 4 1 0 2.069528 -0.031739 0.853130 5 1 0 1.334906 1.193825 -0.244010 6 6 0 -1.191767 0.826234 0.650786 7 1 0 -2.088528 0.764800 1.242243 8 1 0 -1.164784 1.673158 -0.009576 9 6 0 -0.423156 -0.534525 -1.522017 10 1 0 -0.373648 0.134332 -2.363239 11 6 0 -1.589876 -0.555399 -0.768095 12 1 0 -2.491985 -0.149591 -1.191485 13 1 0 -1.757450 -1.375313 -0.094651 14 6 0 0.769309 -1.007801 -0.989050 15 1 0 1.665851 -0.946923 -1.580867 16 1 0 0.742248 -1.854367 -0.328366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389272 2.121306 0.000000 4 H 2.130166 2.437534 1.075994 0.000000 5 H 2.127475 3.056581 1.074275 1.801497 0.000000 6 C 1.389233 2.121232 2.412194 3.378328 2.705524 7 H 2.130180 2.437471 3.378365 4.251506 3.756715 8 H 2.127322 3.056402 2.705450 3.756555 2.556007 9 C 2.878944 3.573641 2.676852 3.479595 2.776918 10 H 3.573393 4.423422 3.199056 4.042488 2.921098 11 C 2.676636 3.199231 3.146703 4.036561 3.448014 12 H 3.479567 4.042789 4.036601 5.000174 4.165042 13 H 2.776995 2.921674 3.448253 4.165242 4.023114 14 C 2.676453 3.199061 2.020336 2.457008 2.392100 15 H 3.479315 4.042539 2.457033 2.631512 2.545489 16 H 2.776392 2.921033 2.392093 2.545501 3.106419 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074284 1.801518 0.000000 9 C 2.676471 3.478913 2.776933 0.000000 10 H 3.198811 4.042005 2.921235 1.075860 0.000000 11 C 2.020055 2.456224 2.392180 1.389270 2.121185 12 H 2.456983 2.630954 2.545739 2.130136 2.437411 13 H 2.392171 2.544991 3.106714 2.127120 3.056212 14 C 3.146198 4.035841 3.447844 1.389250 2.121135 15 H 4.036129 4.999530 4.164886 2.130137 2.437370 16 H 3.447430 4.164149 4.022666 2.127194 3.056282 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074182 1.801384 0.000000 14 C 2.412311 3.378394 2.705462 0.000000 15 H 3.378409 4.251465 3.756508 1.075984 0.000000 16 H 2.705455 3.756528 2.555896 1.074202 1.801460 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 1.412390 0.003594 0.277745 2 1 0 1.803946 0.004667 1.279811 3 6 0 0.980199 -1.203680 -0.256835 4 1 0 1.306236 -2.122449 0.198498 5 1 0 0.825989 -1.276020 -1.317520 6 6 0 0.973704 1.208505 -0.256776 7 1 0 1.294519 2.129041 0.198708 8 1 0 0.819615 1.279979 -1.317546 9 6 0 -1.412479 -0.003598 -0.277576 10 1 0 -1.803688 -0.004725 -1.279788 11 6 0 -0.980012 1.203738 0.256636 12 1 0 -1.306239 2.122424 -0.198700 13 1 0 -0.826345 1.276021 1.317310 14 6 0 -0.973743 -1.208565 0.256823 15 1 0 -1.295174 -2.129027 -0.198341 16 1 0 -0.819218 -1.279866 1.317459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909132 4.0343842 2.4719959 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 231.7696269368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000069 0.000062 -0.002593 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) = -231.619322361 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 0.000067986 0.000015797 -0.000015693 2 1 0.000011428 0.000004289 -0.000000690 3 6 -0.000004053 -0.000002257 0.000023955 4 1 0.000000925 0.000000991 -0.000001573 5 1 -0.000020997 -0.000005379 0.000035714 6 6 -0.000124693 0.000002892 -0.000041178 7 1 0.000019320 0.000037081 0.000027294 8 1 0.000002035 -0.000025977 0.000017497 9 6 0.000075125 0.000094594 -0.000005550 10 1 -0.000010953 -0.000030515 -0.000026503 11 6 0.000002966 -0.000007285 -0.000019653 12 1 -0.000005179 0.000017066 0.000002732 13 1 -0.000014567 -0.000028206 0.000046400 14 6 -0.000015663 -0.000046184 -0.000054937 15 1 0.000008313 0.000003936 0.000001248 16 1 0.000008007 -0.000030845 0.000010940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124693 RMS 0.000033934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067713 RMS 0.000021446 Search for a saddle point. Step number 34 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 32 33 34 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 0 0 0 0 0 0 Eigenvalues --- -0.12493 0.00606 0.01189 0.01632 0.01786 Eigenvalues --- 0.02438 0.02777 0.02991 0.03121 0.03627 Eigenvalues --- 0.04441 0.04895 0.05838 0.06787 0.07074 Eigenvalues --- 0.08148 0.08731 0.09697 0.10826 0.11215 Eigenvalues --- 0.11436 0.12524 0.13311 0.14320 0.15166 Eigenvalues --- 0.16474 0.19635 0.29128 0.31739 0.33222 Eigenvalues --- 0.34714 0.37307 0.38958 0.39106 0.40208 Eigenvalues --- 0.40248 0.40363 0.40486 0.42020 0.44967 Eigenvalues --- 0.49864 0.55987 Eigenvectors required to have negative eigenvalues: R6 R10 A12 A7 D15 1 -0.28529 0.23058 0.21600 -0.21475 -0.21265 R2 R14 R13 D27 D9 1 0.20177 0.19049 -0.18689 -0.18149 -0.17312 RFO step: Lambda0=1.289741591D-08 Lambda=-2.39626745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027660 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 -0.00002 0.00000 -0.00001 -0.00001 2.62533 R3 2.62527 0.00006 0.00000 0.00009 0.00009 2.62536 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03009 -0.00003 0.00000 -0.00011 -0.00011 2.02997 R6 4.52041 0.00002 0.00000 0.00007 0.00007 4.52048 R7 5.87028 0.00001 0.00000 0.00007 0.00007 5.87035 R8 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R9 2.03010 -0.00003 0.00000 -0.00008 -0.00008 2.03003 R10 4.52056 0.00000 0.00000 0.00022 0.00022 4.52079 R11 5.87084 0.00000 0.00000 -0.00012 -0.00012 5.87071 R12 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R13 2.62534 0.00007 0.00000 0.00001 0.00001 2.62534 R14 2.62530 0.00000 0.00000 0.00003 0.00003 2.62534 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R16 2.02991 0.00006 0.00000 0.00012 0.00012 2.03003 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R18 2.02995 0.00003 0.00000 0.00005 0.00005 2.03000 A1 2.06291 -0.00002 0.00000 -0.00007 -0.00007 2.06284 A2 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A3 2.10298 0.00003 0.00000 0.00014 0.00014 2.10311 A4 2.07707 0.00001 0.00000 0.00004 0.00004 2.07711 A5 2.07498 -0.00002 0.00000 -0.00024 -0.00024 2.07475 A6 1.98648 0.00001 0.00000 0.00000 0.00000 1.98649 A7 0.99594 0.00005 0.00000 0.00001 0.00001 0.99594 A8 0.70533 0.00004 0.00000 0.00000 0.00000 0.70533 A9 2.07714 0.00000 0.00000 -0.00009 -0.00009 2.07705 A10 2.07478 -0.00001 0.00000 -0.00005 -0.00005 2.07473 A11 1.98650 -0.00001 0.00000 -0.00003 -0.00003 1.98647 A12 0.99561 0.00003 0.00000 0.00022 0.00022 0.99583 A13 0.70511 0.00002 0.00000 0.00012 0.00012 0.70523 A14 2.06270 0.00000 0.00000 0.00014 0.00014 2.06284 A15 2.06265 0.00001 0.00000 0.00018 0.00018 2.06284 A16 2.10313 -0.00001 0.00000 -0.00003 -0.00003 2.10310 A17 1.57964 0.00002 0.00000 -0.00018 -0.00018 1.57946 A18 1.49312 -0.00003 0.00000 -0.00006 -0.00006 1.49306 A19 2.07704 -0.00001 0.00000 0.00004 0.00004 2.07708 A20 2.07453 0.00003 0.00000 0.00020 0.00020 2.07474 A21 1.98644 -0.00001 0.00000 0.00008 0.00007 1.98651 A22 1.57969 -0.00002 0.00000 -0.00011 -0.00011 1.57958 A23 1.49294 0.00002 0.00000 0.00005 0.00005 1.49300 A24 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A25 2.07466 0.00002 0.00000 0.00007 0.00007 2.07473 A26 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -0.31564 0.00000 0.00000 0.00002 0.00002 -0.31562 D2 -2.87148 0.00001 0.00000 0.00038 0.00038 -2.87109 D3 -3.10256 0.00000 0.00000 -0.00008 -0.00008 -3.10263 D4 0.62479 0.00001 0.00000 0.00028 0.00028 0.62507 D5 0.31533 0.00001 0.00000 0.00039 0.00039 0.31572 D6 2.87096 -0.00001 0.00000 0.00006 0.00006 2.87102 D7 3.10226 0.00001 0.00000 0.00048 0.00048 3.10274 D8 -0.62529 -0.00002 0.00000 0.00015 0.00015 -0.62514 D9 -1.87338 -0.00001 0.00000 -0.00025 -0.00025 -1.87363 D10 -1.94460 -0.00001 0.00000 -0.00028 -0.00028 -1.94488 D11 1.82503 0.00000 0.00000 0.00008 0.00008 1.82511 D12 1.75381 0.00000 0.00000 0.00005 0.00005 1.75386 D13 2.02945 0.00000 0.00000 -0.00007 -0.00007 2.02939 D14 -2.17575 0.00000 0.00000 -0.00005 -0.00005 -2.17581 D15 1.87406 -0.00003 0.00000 -0.00036 -0.00036 1.87369 D16 1.94535 -0.00001 0.00000 -0.00047 -0.00047 1.94488 D17 -1.82453 -0.00005 0.00000 -0.00069 -0.00069 -1.82522 D18 -1.75324 -0.00003 0.00000 -0.00080 -0.00080 -1.75404 D19 -2.02924 0.00000 0.00000 -0.00023 -0.00023 -2.02948 D20 2.17599 0.00000 0.00000 -0.00029 -0.00029 2.17570 D21 -1.17035 0.00000 0.00000 -0.00063 -0.00063 -1.17098 D22 0.31652 -0.00002 0.00000 -0.00080 -0.00080 0.31572 D23 2.87138 0.00001 0.00000 -0.00019 -0.00019 2.87119 D24 1.61574 0.00002 0.00000 0.00034 0.00034 1.61607 D25 3.10260 0.00000 0.00000 0.00016 0.00016 3.10277 D26 -0.62572 0.00003 0.00000 0.00077 0.00077 -0.62495 D27 1.17018 0.00004 0.00000 0.00079 0.00079 1.17097 D28 -0.31651 0.00002 0.00000 0.00079 0.00079 -0.31572 D29 -2.87187 0.00001 0.00000 0.00071 0.00071 -2.87116 D30 -1.61592 0.00002 0.00000 -0.00016 -0.00016 -1.61608 D31 -3.10261 0.00001 0.00000 -0.00016 -0.00016 -3.10277 D32 0.62522 -0.00001 0.00000 -0.00024 -0.00024 0.62498 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.133646D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R7 R(5,16) 3.1064 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(8,11) 2.3922 -DE/DX = 0.0 ! ! R11 R(8,13) 3.1067 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1961 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4916 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8879 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8171 -DE/DX = 0.0 ! ! A7 A(3,5,14) 57.0631 -DE/DX = 0.0 ! ! A8 A(3,5,16) 40.4124 -DE/DX = 0.0 ! ! A9 A(1,6,7) 119.0115 -DE/DX = 0.0 ! ! A10 A(1,6,8) 118.8761 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.818 -DE/DX = 0.0 ! ! A12 A(6,8,11) 57.0442 -DE/DX = 0.0 ! ! A13 A(6,8,13) 40.3998 -DE/DX = 0.0 ! ! A14 A(10,9,11) 118.1842 -DE/DX = 0.0 ! ! A15 A(10,9,14) 118.1812 -DE/DX = 0.0 ! ! A16 A(11,9,14) 120.5003 -DE/DX = 0.0 ! ! A17 A(8,11,9) 90.5065 -DE/DX = 0.0 ! ! A18 A(8,11,12) 85.5494 -DE/DX = 0.0 ! ! A19 A(9,11,12) 119.0056 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8621 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.8146 -DE/DX = 0.0 ! ! A22 A(5,14,9) 90.5096 -DE/DX = 0.0 ! ! A23 A(5,14,15) 85.5393 -DE/DX = 0.0 ! ! A24 A(9,14,15) 119.0072 -DE/DX = 0.0 ! ! A25 A(9,14,16) 118.869 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0848 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5236 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7634 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.7978 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0672 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.4941 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.7465 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.8266 -DE/DX = 0.0 ! ! D9 D(1,3,5,14) -107.3365 -DE/DX = 0.0 ! ! D10 D(1,3,5,16) -111.4173 -DE/DX = 0.0 ! ! D11 D(4,3,5,14) 104.5667 -DE/DX = 0.0 ! ! D12 D(4,3,5,16) 100.4859 -DE/DX = 0.0 ! ! D13 D(3,5,14,9) 116.279 -DE/DX = 0.0 ! ! D14 D(3,5,14,15) -124.6615 -DE/DX = 0.0 ! ! D15 D(1,6,8,11) 107.3755 -DE/DX = 0.0 ! ! D16 D(1,6,8,13) 111.4602 -DE/DX = 0.0 ! ! D17 D(7,6,8,11) -104.5377 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -100.453 -DE/DX = 0.0 ! ! D19 D(6,8,11,9) -116.2671 -DE/DX = 0.0 ! ! D20 D(6,8,11,12) 124.6751 -DE/DX = 0.0 ! ! D21 D(10,9,11,8) -67.0561 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 18.1351 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 164.5179 -DE/DX = 0.0 ! ! D24 D(14,9,11,8) 92.5749 -DE/DX = 0.0 ! ! D25 D(14,9,11,12) 177.7661 -DE/DX = 0.0 ! ! D26 D(14,9,11,13) -35.8511 -DE/DX = 0.0 ! ! D27 D(10,9,14,5) 67.0465 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -18.1348 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -164.5458 -DE/DX = 0.0 ! ! D30 D(11,9,14,5) -92.5852 -DE/DX = 0.0 ! ! D31 D(11,9,14,15) -177.7665 -DE/DX = 0.0 ! ! D32 D(11,9,14,16) 35.8225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000620 0.352840 1.183776 2 1 0 -0.048757 -0.315734 2.025217 3 6 0 1.167372 0.374174 0.429912 4 1 0 2.069528 -0.031739 0.853130 5 1 0 1.334906 1.193825 -0.244010 6 6 0 -1.191767 0.826234 0.650786 7 1 0 -2.088528 0.764800 1.242243 8 1 0 -1.164784 1.673158 -0.009576 9 6 0 -0.423156 -0.534525 -1.522017 10 1 0 -0.373648 0.134332 -2.363239 11 6 0 -1.589876 -0.555399 -0.768095 12 1 0 -2.491985 -0.149591 -1.191485 13 1 0 -1.757450 -1.375313 -0.094651 14 6 0 0.769309 -1.007801 -0.989050 15 1 0 1.665851 -0.946923 -1.580867 16 1 0 0.742248 -1.854367 -0.328366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389272 2.121306 0.000000 4 H 2.130166 2.437534 1.075994 0.000000 5 H 2.127475 3.056581 1.074275 1.801497 0.000000 6 C 1.389233 2.121232 2.412194 3.378328 2.705524 7 H 2.130180 2.437471 3.378365 4.251506 3.756715 8 H 2.127322 3.056402 2.705450 3.756555 2.556007 9 C 2.878944 3.573641 2.676852 3.479595 2.776918 10 H 3.573393 4.423422 3.199056 4.042488 2.921098 11 C 2.676636 3.199231 3.146703 4.036561 3.448014 12 H 3.479567 4.042789 4.036601 5.000174 4.165042 13 H 2.776995 2.921674 3.448253 4.165242 4.023114 14 C 2.676453 3.199061 2.020336 2.457008 2.392100 15 H 3.479315 4.042539 2.457033 2.631512 2.545489 16 H 2.776392 2.921033 2.392093 2.545501 3.106419 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074284 1.801518 0.000000 9 C 2.676471 3.478913 2.776933 0.000000 10 H 3.198811 4.042005 2.921235 1.075860 0.000000 11 C 2.020055 2.456224 2.392180 1.389270 2.121185 12 H 2.456983 2.630954 2.545739 2.130136 2.437411 13 H 2.392171 2.544991 3.106714 2.127120 3.056212 14 C 3.146198 4.035841 3.447844 1.389250 2.121135 15 H 4.036129 4.999530 4.164886 2.130137 2.437370 16 H 3.447430 4.164149 4.022666 2.127194 3.056282 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074182 1.801384 0.000000 14 C 2.412311 3.378394 2.705462 0.000000 15 H 3.378409 4.251465 3.756508 1.075984 0.000000 16 H 2.705455 3.756528 2.555896 1.074202 1.801460 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 1.412390 0.003594 0.277745 2 1 0 1.803946 0.004667 1.279811 3 6 0 0.980199 -1.203680 -0.256835 4 1 0 1.306236 -2.122449 0.198498 5 1 0 0.825989 -1.276020 -1.317520 6 6 0 0.973704 1.208505 -0.256776 7 1 0 1.294519 2.129041 0.198708 8 1 0 0.819615 1.279979 -1.317546 9 6 0 -1.412479 -0.003598 -0.277576 10 1 0 -1.803688 -0.004725 -1.279788 11 6 0 -0.980012 1.203738 0.256636 12 1 0 -1.306239 2.122424 -0.198700 13 1 0 -0.826345 1.276021 1.317310 14 6 0 -0.973743 -1.208565 0.256823 15 1 0 -1.295174 -2.129027 -0.198341 16 1 0 -0.819218 -1.279866 1.317459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909132 4.0343842 2.4719959 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03225 -0.95526 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74767 -0.65471 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33716 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20685 0.28002 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34109 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41870 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88001 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98262 1.06959 1.07134 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12120 1.14701 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28950 1.29570 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40633 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48852 1.61259 1.62745 1.67691 Alpha virt. eigenvalues -- 1.77713 1.95857 2.00073 2.28246 2.30821 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303808 0.407698 0.438524 -0.044483 -0.049700 0.438380 2 H 0.407698 0.468693 -0.042364 -0.002377 0.002272 -0.042375 3 C 0.438524 -0.042364 5.373200 0.387639 0.397080 -0.112909 4 H -0.044483 -0.002377 0.387639 0.471749 -0.024075 0.003387 5 H -0.049700 0.002272 0.397080 -0.024075 0.474363 0.000557 6 C 0.438380 -0.042375 -0.112909 0.003387 0.000557 5.373330 7 H -0.044475 -0.002378 0.003387 -0.000062 -0.000042 0.387636 8 H -0.049722 0.002274 0.000553 -0.000042 0.001855 0.397089 9 C -0.052688 0.000010 -0.055797 0.001083 -0.006388 -0.055870 10 H 0.000010 0.000004 0.000216 -0.000016 0.000400 0.000218 11 C -0.055844 0.000218 -0.018449 0.000187 0.000461 0.093381 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.021014 14 C -0.055869 0.000215 0.093229 -0.010553 -0.021016 -0.018474 15 H 0.001084 -0.000016 -0.010553 -0.000292 -0.000564 0.000187 16 H -0.006393 0.000399 -0.021013 -0.000564 0.000960 0.000462 7 8 9 10 11 12 1 C -0.044475 -0.049722 -0.052688 0.000010 -0.055844 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003387 0.000553 -0.055797 0.000216 -0.018449 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006388 0.000400 0.000461 -0.000011 6 C 0.387636 0.397089 -0.055870 0.000218 0.093381 -0.010561 7 H 0.471754 -0.024069 0.001086 -0.000016 -0.010590 -0.000293 8 H -0.024069 0.474389 -0.006389 0.000399 -0.021013 -0.000563 9 C 0.001086 -0.006389 5.303715 0.407690 0.438376 -0.044473 10 H -0.000016 0.000399 0.407690 0.468845 -0.042406 -0.002381 11 C -0.010590 -0.021013 0.438376 -0.042406 5.373352 0.387646 12 H -0.000293 -0.000563 -0.044473 -0.002381 0.387646 0.471754 13 H -0.000565 0.000960 -0.049744 0.002277 0.397071 -0.024081 14 C 0.000188 0.000460 0.438541 -0.042410 -0.112868 0.003387 15 H 0.000000 -0.000011 -0.044477 -0.002380 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049739 0.002277 0.000553 -0.000042 13 14 15 16 1 C -0.006381 -0.055869 0.001084 -0.006393 2 H 0.000398 0.000215 -0.000016 0.000399 3 C 0.000460 0.093229 -0.010553 -0.021013 4 H -0.000011 -0.010553 -0.000292 -0.000564 5 H -0.000005 -0.021016 -0.000564 0.000960 6 C -0.021014 -0.018474 0.000187 0.000462 7 H -0.000565 0.000188 0.000000 -0.000011 8 H 0.000960 0.000460 -0.000011 -0.000005 9 C -0.049744 0.438541 -0.044477 -0.049739 10 H 0.002277 -0.042410 -0.002380 0.002277 11 C 0.397071 -0.112868 0.003387 0.000553 12 H -0.024081 0.003387 -0.000062 -0.000042 13 H 0.474433 0.000550 -0.000042 0.001857 14 C 0.000550 5.373346 0.387650 0.397078 15 H -0.000042 0.387650 0.471741 -0.024075 16 H 0.001857 0.397078 -0.024075 0.474424 Mulliken charges: 1 1 C -0.225034 2 H 0.207345 3 C -0.433390 4 H 0.218430 5 H 0.223853 6 C -0.433425 7 H 0.218451 8 H 0.223835 9 C -0.224938 10 H 0.207273 11 C -0.433462 12 H 0.218425 13 H 0.223836 14 C -0.433453 15 H 0.218424 16 H 0.223831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 3 C 0.008893 6 C 0.008861 9 C -0.017665 11 C 0.008799 14 C 0.008801 Electronic spatial extent (au): = 569.8299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3795 YY= -35.6415 ZZ= -36.8758 XY= -0.0244 XZ= 2.0244 YZ= 0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4139 YY= 3.3241 ZZ= 2.0898 XY= -0.0244 XZ= 2.0244 YZ= 0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0007 ZZZ= -0.0008 XYY= -0.0023 XXY= -0.0008 XXZ= 0.0025 XZZ= 0.0022 YZZ= 0.0006 YYZ= -0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5998 YYYY= -308.1976 ZZZZ= -86.4993 XXXY= -0.1673 XXXZ= 13.2229 YYYX= -0.0556 YYYZ= 0.0350 ZZZX= 2.6541 ZZZY= 0.0090 XXYY= -111.4742 XXZZ= -73.4560 YYZZ= -68.8230 XXYZ= 0.0140 YYXZ= 4.0253 ZZXY= -0.0057 N-N= 2.317696269368D+02 E-N=-1.001880319990D+03 KE= 2.312273215683D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RHF|3-21G|C6H10|XJ1213|29-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.0006202614,0.3528402444,1.1837764445|H,-0.0487569 407,-0.3157343683,2.0252172205|C,1.1673716361,0.3741737767,0.429912009 4|H,2.0695277884,-0.0317386279,0.8531296219|H,1.3349062044,1.193825206 5,-0.2440101069|C,-1.1917669797,0.8262337246,0.6507857268|H,-2.0885275 963,0.7647996583,1.2422428077|H,-1.1647841503,1.6731583879,-0.00957597 2|C,-0.4231556745,-0.5345247676,-1.5220166175|H,-0.37364767,0.13433175 57,-2.3632389048|C,-1.5898761435,-0.555399069,-0.768095198|H,-2.491985 0437,-0.1495911611,-1.1914854123|H,-1.7574499112,-1.3753132293,-0.0946 505468|C,0.7693092529,-1.0078008204,-0.9890495328|H,1.665851207,-0.946 9229096,-1.5808672817|H,0.7422482798,-1.8543674409,-0.3283655179||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.415e-009|RMSF=3. 393e-005|Dipole=0.0000139,0.0000849,0.0001733|Quadrupole=2.2044783,-0. 9548757,-1.2496026,-0.9399267,-0.9297337,-3.0352819|PG=C01 [X(C6H10)]| |@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 19:41:10 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0006202614,0.3528402444,1.1837764445 H,0,-0.0487569407,-0.3157343683,2.0252172205 C,0,1.1673716361,0.3741737767,0.4299120094 H,0,2.0695277884,-0.0317386279,0.8531296219 H,0,1.3349062044,1.1938252065,-0.2440101069 C,0,-1.1917669797,0.8262337246,0.6507857268 H,0,-2.0885275963,0.7647996583,1.2422428077 H,0,-1.1647841503,1.6731583879,-0.009575972 C,0,-0.4231556745,-0.5345247676,-1.5220166175 H,0,-0.37364767,0.1343317557,-2.3632389048 C,0,-1.5898761435,-0.555399069,-0.768095198 H,0,-2.4919850437,-0.1495911611,-1.1914854123 H,0,-1.7574499112,-1.3753132293,-0.0946505468 C,0,0.7693092529,-1.0078008204,-0.9890495328 H,0,1.665851207,-0.9469229096,-1.5808672817 H,0,0.7422482798,-1.8543674409,-0.3283655179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(5,14) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(5,16) 3.1064 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(8,11) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(8,13) 3.1067 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1961 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1924 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4916 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0073 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8879 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8171 calculate D2E/DX2 analytically ! ! A7 A(3,5,14) 57.0631 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 40.4124 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 119.0115 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 118.8761 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.818 calculate D2E/DX2 analytically ! ! A12 A(6,8,11) 57.0442 calculate D2E/DX2 analytically ! ! A13 A(6,8,13) 40.3998 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 118.1842 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 118.1812 calculate D2E/DX2 analytically ! ! A16 A(11,9,14) 120.5003 calculate D2E/DX2 analytically ! ! A17 A(8,11,9) 90.5065 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 85.5494 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 119.0056 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 118.8621 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.8146 calculate D2E/DX2 analytically ! ! A22 A(5,14,9) 90.5096 calculate D2E/DX2 analytically ! ! A23 A(5,14,15) 85.5393 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 119.0072 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 118.869 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.8203 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0848 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5236 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7634 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.7978 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.0672 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.4941 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 177.7465 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -35.8266 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,14) -107.3365 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) -111.4173 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,14) 104.5667 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) 100.4859 calculate D2E/DX2 analytically ! ! D13 D(3,5,14,9) 116.279 calculate D2E/DX2 analytically ! ! D14 D(3,5,14,15) -124.6615 calculate D2E/DX2 analytically ! ! D15 D(1,6,8,11) 107.3755 calculate D2E/DX2 analytically ! ! D16 D(1,6,8,13) 111.4602 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -104.5377 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -100.453 calculate D2E/DX2 analytically ! ! D19 D(6,8,11,9) -116.2671 calculate D2E/DX2 analytically ! ! D20 D(6,8,11,12) 124.6751 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,8) -67.0561 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 18.1351 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 164.5179 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,8) 92.5749 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,12) 177.7661 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,13) -35.8511 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,5) 67.0465 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -18.1348 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -164.5458 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,5) -92.5852 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,15) -177.7665 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,16) 35.8225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000620 0.352840 1.183776 2 1 0 -0.048757 -0.315734 2.025217 3 6 0 1.167372 0.374174 0.429912 4 1 0 2.069528 -0.031739 0.853130 5 1 0 1.334906 1.193825 -0.244010 6 6 0 -1.191767 0.826234 0.650786 7 1 0 -2.088528 0.764800 1.242243 8 1 0 -1.164784 1.673158 -0.009576 9 6 0 -0.423156 -0.534525 -1.522017 10 1 0 -0.373648 0.134332 -2.363239 11 6 0 -1.589876 -0.555399 -0.768095 12 1 0 -2.491985 -0.149591 -1.191485 13 1 0 -1.757450 -1.375313 -0.094651 14 6 0 0.769309 -1.007801 -0.989050 15 1 0 1.665851 -0.946923 -1.580867 16 1 0 0.742248 -1.854367 -0.328366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389272 2.121306 0.000000 4 H 2.130166 2.437534 1.075994 0.000000 5 H 2.127475 3.056581 1.074275 1.801497 0.000000 6 C 1.389233 2.121232 2.412194 3.378328 2.705524 7 H 2.130180 2.437471 3.378365 4.251506 3.756715 8 H 2.127322 3.056402 2.705450 3.756555 2.556007 9 C 2.878944 3.573641 2.676852 3.479595 2.776918 10 H 3.573393 4.423422 3.199056 4.042488 2.921098 11 C 2.676636 3.199231 3.146703 4.036561 3.448014 12 H 3.479567 4.042789 4.036601 5.000174 4.165042 13 H 2.776995 2.921674 3.448253 4.165242 4.023114 14 C 2.676453 3.199061 2.020336 2.457008 2.392100 15 H 3.479315 4.042539 2.457033 2.631512 2.545489 16 H 2.776392 2.921033 2.392093 2.545501 3.106419 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074284 1.801518 0.000000 9 C 2.676471 3.478913 2.776933 0.000000 10 H 3.198811 4.042005 2.921235 1.075860 0.000000 11 C 2.020055 2.456224 2.392180 1.389270 2.121185 12 H 2.456983 2.630954 2.545739 2.130136 2.437411 13 H 2.392171 2.544991 3.106714 2.127120 3.056212 14 C 3.146198 4.035841 3.447844 1.389250 2.121135 15 H 4.036129 4.999530 4.164886 2.130137 2.437370 16 H 3.447430 4.164149 4.022666 2.127194 3.056282 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074182 1.801384 0.000000 14 C 2.412311 3.378394 2.705462 0.000000 15 H 3.378409 4.251465 3.756508 1.075984 0.000000 16 H 2.705455 3.756528 2.555896 1.074202 1.801460 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 1.412390 0.003594 0.277745 2 1 0 1.803946 0.004667 1.279811 3 6 0 0.980199 -1.203680 -0.256835 4 1 0 1.306236 -2.122449 0.198498 5 1 0 0.825989 -1.276020 -1.317520 6 6 0 0.973704 1.208505 -0.256776 7 1 0 1.294519 2.129041 0.198708 8 1 0 0.819615 1.279979 -1.317546 9 6 0 -1.412479 -0.003598 -0.277576 10 1 0 -1.803688 -0.004725 -1.279788 11 6 0 -0.980012 1.203738 0.256636 12 1 0 -1.306239 2.122424 -0.198700 13 1 0 -0.826345 1.276021 1.317310 14 6 0 -0.973743 -1.208565 0.256823 15 1 0 -1.295174 -2.129027 -0.198341 16 1 0 -0.819218 -1.279866 1.317459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909132 4.0343842 2.4719959 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 231.7696269368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_min.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) = -231.619322361 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-10 6.65D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-10 2.83D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.33D-12 4.98D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.24D-14 7.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03225 -0.95526 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74767 -0.65471 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33716 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20685 0.28002 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34109 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41870 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88001 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98262 1.06959 1.07134 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12120 1.14701 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28950 1.29570 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40633 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48852 1.61259 1.62745 1.67691 Alpha virt. eigenvalues -- 1.77713 1.95857 2.00073 2.28246 2.30821 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303808 0.407698 0.438524 -0.044483 -0.049700 0.438380 2 H 0.407698 0.468693 -0.042364 -0.002377 0.002272 -0.042375 3 C 0.438524 -0.042364 5.373200 0.387639 0.397080 -0.112909 4 H -0.044483 -0.002377 0.387639 0.471749 -0.024075 0.003387 5 H -0.049700 0.002272 0.397080 -0.024075 0.474363 0.000557 6 C 0.438380 -0.042375 -0.112909 0.003387 0.000557 5.373330 7 H -0.044475 -0.002378 0.003387 -0.000062 -0.000042 0.387636 8 H -0.049722 0.002274 0.000553 -0.000042 0.001855 0.397089 9 C -0.052688 0.000010 -0.055797 0.001083 -0.006388 -0.055870 10 H 0.000010 0.000004 0.000216 -0.000016 0.000400 0.000218 11 C -0.055844 0.000218 -0.018449 0.000187 0.000461 0.093381 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.021014 14 C -0.055869 0.000215 0.093229 -0.010553 -0.021016 -0.018474 15 H 0.001084 -0.000016 -0.010553 -0.000292 -0.000564 0.000187 16 H -0.006393 0.000399 -0.021013 -0.000564 0.000960 0.000462 7 8 9 10 11 12 1 C -0.044475 -0.049722 -0.052688 0.000010 -0.055844 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003387 0.000553 -0.055797 0.000216 -0.018449 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006388 0.000400 0.000461 -0.000011 6 C 0.387636 0.397089 -0.055870 0.000218 0.093381 -0.010561 7 H 0.471754 -0.024069 0.001086 -0.000016 -0.010590 -0.000293 8 H -0.024069 0.474389 -0.006389 0.000399 -0.021013 -0.000563 9 C 0.001086 -0.006389 5.303715 0.407690 0.438376 -0.044473 10 H -0.000016 0.000399 0.407690 0.468845 -0.042406 -0.002381 11 C -0.010590 -0.021013 0.438376 -0.042406 5.373352 0.387646 12 H -0.000293 -0.000563 -0.044473 -0.002381 0.387646 0.471754 13 H -0.000565 0.000960 -0.049744 0.002277 0.397071 -0.024081 14 C 0.000188 0.000460 0.438541 -0.042410 -0.112868 0.003387 15 H 0.000000 -0.000011 -0.044477 -0.002380 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049739 0.002277 0.000553 -0.000042 13 14 15 16 1 C -0.006381 -0.055869 0.001084 -0.006393 2 H 0.000398 0.000215 -0.000016 0.000399 3 C 0.000460 0.093229 -0.010553 -0.021013 4 H -0.000011 -0.010553 -0.000292 -0.000564 5 H -0.000005 -0.021016 -0.000564 0.000960 6 C -0.021014 -0.018474 0.000187 0.000462 7 H -0.000565 0.000188 0.000000 -0.000011 8 H 0.000960 0.000460 -0.000011 -0.000005 9 C -0.049744 0.438541 -0.044477 -0.049739 10 H 0.002277 -0.042410 -0.002380 0.002277 11 C 0.397071 -0.112868 0.003387 0.000553 12 H -0.024081 0.003387 -0.000062 -0.000042 13 H 0.474433 0.000550 -0.000042 0.001857 14 C 0.000550 5.373346 0.387650 0.397078 15 H -0.000042 0.387650 0.471741 -0.024075 16 H 0.001857 0.397078 -0.024075 0.474424 Mulliken charges: 1 1 C -0.225034 2 H 0.207345 3 C -0.433390 4 H 0.218430 5 H 0.223853 6 C -0.433425 7 H 0.218451 8 H 0.223835 9 C -0.224939 10 H 0.207273 11 C -0.433462 12 H 0.218425 13 H 0.223836 14 C -0.433453 15 H 0.218424 16 H 0.223831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 3 C 0.008893 6 C 0.008861 9 C -0.017665 11 C 0.008799 14 C 0.008801 APT charges: 1 1 C -0.212564 2 H 0.027492 3 C 0.084321 4 H 0.018039 5 H -0.009690 6 C 0.084146 7 H 0.018045 8 H -0.009707 9 C -0.212570 10 H 0.027438 11 C 0.084349 12 H 0.018013 13 H -0.009754 14 C 0.084095 15 H 0.018076 16 H -0.009729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185072 3 C 0.092670 6 C 0.092484 9 C -0.185133 11 C 0.092608 14 C 0.092443 Electronic spatial extent (au): = 569.8299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3795 YY= -35.6415 ZZ= -36.8758 XY= -0.0244 XZ= 2.0244 YZ= 0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4139 YY= 3.3241 ZZ= 2.0898 XY= -0.0244 XZ= 2.0244 YZ= 0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0007 ZZZ= -0.0008 XYY= -0.0023 XXY= -0.0008 XXZ= 0.0025 XZZ= 0.0022 YZZ= 0.0006 YYZ= -0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5998 YYYY= -308.1976 ZZZZ= -86.4993 XXXY= -0.1672 XXXZ= 13.2229 YYYX= -0.0556 YYYZ= 0.0350 ZZZX= 2.6541 ZZZY= 0.0090 XXYY= -111.4742 XXZZ= -73.4560 YYZZ= -68.8230 XXYZ= 0.0140 YYXZ= 4.0253 ZZXY= -0.0057 N-N= 2.317696269368D+02 E-N=-1.001880320302D+03 KE= 2.312273216623D+02 Exact polarizability: 64.157 -0.025 70.932 5.805 0.017 49.766 Approx polarizability: 63.871 -0.021 69.180 7.399 0.021 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8438 -5.6118 -4.0005 -2.2990 0.0007 0.0009 Low frequencies --- 0.0010 209.4970 396.1738 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0565550 2.5581918 0.4529959 Diagonal vibrational hyperpolarizability: 0.0528847 0.0379338 0.0136277 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8438 209.4970 396.1738 Red. masses -- 9.8882 2.2188 6.7656 Frc consts -- 3.8968 0.0574 0.6256 IR Inten -- 5.8756 1.5765 0.0000 Raman Activ -- 0.0001 0.0000 16.8890 Depolar (P) -- 0.2928 0.7460 0.3850 Depolar (U) -- 0.4530 0.8545 0.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.01 0.01 14 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.15 0.02 0.01 4 5 6 A A A Frequencies -- 419.2607 422.0291 497.0866 Red. masses -- 4.3757 1.9982 1.8037 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0005 6.3629 0.0000 Raman Activ -- 17.2053 0.0017 3.8734 Depolar (P) -- 0.7500 0.7442 0.5421 Depolar (U) -- 0.8571 0.8534 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.35 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.03 0.28 8 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 0.02 0.35 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.03 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0897 574.8441 876.2117 Red. masses -- 1.5775 2.6374 1.5981 Frc consts -- 0.2592 0.5135 0.7229 IR Inten -- 1.2910 0.0000 168.4445 Raman Activ -- 0.0001 36.2377 0.2072 Depolar (P) -- 0.6917 0.7495 0.7202 Depolar (U) -- 0.8177 0.8568 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.13 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.26 0.00 0.15 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 0.00 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.31 -0.03 0.09 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.12 -0.02 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.31 0.03 0.09 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.12 0.02 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.39 0.00 0.20 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.40 -0.03 0.14 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.16 -0.04 -0.04 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.41 0.02 0.14 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.16 0.04 -0.04 10 11 12 A A A Frequencies -- 876.7487 905.3597 909.6827 Red. masses -- 1.3953 1.1815 1.1448 Frc consts -- 0.6319 0.5706 0.5582 IR Inten -- 3.6506 30.1998 0.0029 Raman Activ -- 9.5413 0.0002 0.7409 Depolar (P) -- 0.7219 0.6014 0.7500 Depolar (U) -- 0.8385 0.7511 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.46 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.35 -0.01 -0.17 -0.42 -0.02 0.16 -0.21 0.11 0.26 5 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.28 -0.19 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.35 0.02 -0.17 0.42 -0.02 -0.16 0.21 0.11 -0.26 8 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 -0.28 -0.20 0.07 9 6 0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.37 0.00 0.13 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.26 0.02 0.14 -0.42 -0.02 0.17 0.20 -0.11 -0.25 13 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.19 0.07 14 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.26 -0.02 0.14 0.42 -0.02 -0.17 -0.20 -0.11 0.25 16 1 0.11 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1943 1087.1731 1097.1483 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7940 1.3557 0.9030 IR Inten -- 3.4682 0.0006 38.3800 Raman Activ -- 0.0000 36.5038 0.0005 Depolar (P) -- 0.1974 0.1282 0.1802 Depolar (U) -- 0.3296 0.2273 0.3054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.24 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 1 0.23 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4640 1135.3865 1137.4198 Red. masses -- 1.0523 1.7023 1.0262 Frc consts -- 0.7604 1.2929 0.7822 IR Inten -- 0.0001 4.2948 2.7757 Raman Activ -- 3.5597 0.0000 0.0000 Depolar (P) -- 0.7500 0.1882 0.6577 Depolar (U) -- 0.8571 0.3168 0.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.25 0.16 0.10 0.32 0.27 0.10 0.23 0.12 0.05 5 1 -0.23 -0.25 0.02 -0.05 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.36 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 0.23 0.12 0.05 13 1 0.23 0.25 -0.02 -0.05 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0137 1222.0820 1247.4621 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0053 1.0304 1.1305 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9934 12.6307 7.7116 Depolar (P) -- 0.6654 0.0864 0.7500 Depolar (U) -- 0.7991 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2477 1367.8967 1391.5516 Red. masses -- 1.3422 1.4594 1.8720 Frc consts -- 1.2699 1.6089 2.1357 IR Inten -- 6.2102 2.9388 0.0000 Raman Activ -- 0.0001 0.0001 23.9021 Depolar (P) -- 0.6307 0.3387 0.2108 Depolar (U) -- 0.7736 0.5061 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9129 1414.4334 1575.2335 Red. masses -- 1.3655 1.9618 1.4005 Frc consts -- 1.6039 2.3124 2.0476 IR Inten -- 0.0004 1.1723 4.9031 Raman Activ -- 26.1010 0.0078 0.0000 Depolar (P) -- 0.7500 0.7497 0.6246 Depolar (U) -- 0.8571 0.8570 0.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.08 -0.20 0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9661 1677.7345 1679.4562 Red. masses -- 1.2440 1.4325 1.2232 Frc consts -- 1.8903 2.3756 2.0327 IR Inten -- 0.0000 0.1995 11.5162 Raman Activ -- 18.2947 0.0001 0.0167 Depolar (P) -- 0.7500 0.7020 0.7474 Depolar (U) -- 0.8571 0.8249 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.16 0.33 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.08 0.34 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.16 0.33 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.34 -0.05 31 32 33 A A A Frequencies -- 1680.7055 1732.0244 3299.2080 Red. masses -- 1.2186 2.5173 1.0605 Frc consts -- 2.0281 4.4493 6.8008 IR Inten -- 0.0101 0.0000 18.9954 Raman Activ -- 18.7418 3.3129 0.1375 Depolar (P) -- 0.7470 0.7500 0.1342 Depolar (U) -- 0.8552 0.8571 0.2367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.27 3 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 0.11 -0.32 0.17 5 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 6 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.34 0.03 -0.02 0.22 0.11 0.33 0.17 8 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 12 1 0.05 0.15 0.32 0.03 0.02 0.22 0.11 -0.31 0.16 13 1 -0.07 0.31 -0.04 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.31 0.16 16 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7031 3304.0036 3306.0884 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8400 6.8076 IR Inten -- 0.0469 0.0107 42.1165 Raman Activ -- 48.6428 148.3804 0.0667 Depolar (P) -- 0.7498 0.2708 0.7497 Depolar (U) -- 0.8570 0.4262 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.35 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.33 0.17 -0.10 0.29 -0.15 -0.11 0.30 -0.16 5 1 -0.06 -0.01 -0.33 0.04 0.01 0.23 0.05 0.01 0.32 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.33 -0.17 -0.10 -0.28 -0.15 0.10 0.30 0.16 8 1 0.06 -0.01 0.33 0.04 -0.01 0.22 -0.05 0.01 -0.32 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.10 0.31 -0.16 0.11 -0.30 0.16 -0.11 0.32 -0.17 13 1 0.05 0.01 0.30 -0.04 -0.01 -0.23 0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.30 0.15 0.11 0.32 0.17 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8536 3319.4527 3372.5066 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0344 7.4693 IR Inten -- 26.5810 0.0133 6.2264 Raman Activ -- 0.0975 320.4791 0.2072 Depolar (P) -- 0.3365 0.1408 0.7499 Depolar (U) -- 0.5035 0.2469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.24 0.00 0.59 0.20 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.15 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.37 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.31 -0.15 8 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.38 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.22 0.00 0.56 -0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.13 -0.07 0.09 -0.28 0.13 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 0.06 0.03 0.34 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.13 -0.06 -0.09 -0.28 -0.13 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.34 40 41 42 A A A Frequencies -- 3378.1274 3378.5306 3383.0429 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4891 7.4997 IR Inten -- 0.1153 0.0117 43.1747 Raman Activ -- 124.0799 93.3690 0.3297 Depolar (P) -- 0.6446 0.7481 0.6941 Depolar (U) -- 0.7839 0.8559 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.17 -0.01 0.00 -0.02 -0.06 0.00 -0.15 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 4 1 0.09 -0.27 0.13 -0.10 0.30 -0.14 -0.09 0.25 -0.12 5 1 0.05 0.03 0.32 -0.06 -0.03 -0.40 -0.05 -0.03 -0.34 6 6 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.11 0.33 0.16 0.08 0.23 0.11 -0.08 -0.25 -0.12 8 1 0.07 -0.03 0.40 0.05 -0.02 0.31 -0.05 0.03 -0.34 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.01 0.00 0.02 -0.07 0.00 -0.17 11 6 0.01 -0.02 0.03 -0.01 0.02 -0.05 0.01 -0.02 0.04 12 1 -0.08 0.23 -0.11 0.11 -0.32 0.15 -0.10 0.28 -0.14 13 1 -0.05 -0.02 -0.28 0.06 0.03 0.43 -0.06 -0.03 -0.38 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.30 -0.14 -0.09 -0.26 -0.12 -0.09 -0.28 -0.14 16 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11160 447.33995 730.07452 X 0.99990 -0.00165 0.01382 Y 0.00165 1.00000 0.00004 Z -0.01382 -0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19362 0.11864 Rotational constants (GHZ): 4.59091 4.03438 2.47200 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.1 (Joules/Mol) 95.77417 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.01 603.22 607.20 715.20 (Kelvin) 759.80 827.07 1260.67 1261.44 1302.61 1308.83 1466.39 1564.20 1578.55 1593.39 1633.57 1636.49 1676.19 1758.30 1794.82 1823.28 1968.10 2002.13 2031.43 2035.05 2266.41 2310.62 2413.88 2416.36 2418.16 2491.99 4746.82 4747.53 4753.72 4756.72 4772.21 4775.95 4852.28 4860.37 4860.95 4867.44 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810547D-57 -57.091222 -131.457396 Total V=0 0.129315D+14 13.111649 30.190687 Vib (Bot) 0.216209D-69 -69.665126 -160.409880 Vib (Bot) 1 0.948254D+00 -0.023075 -0.053133 Vib (Bot) 2 0.451151D+00 -0.345678 -0.795954 Vib (Bot) 3 0.419044D+00 -0.377741 -0.869780 Vib (Bot) 4 0.415414D+00 -0.381519 -0.878480 Vib (Bot) 5 0.331487D+00 -0.479534 -1.104167 Vib (Bot) 6 0.303383D+00 -0.518009 -1.192760 Vib (Bot) 7 0.266452D+00 -0.574381 -1.322562 Vib (V=0) 0.344941D+01 0.537745 1.238203 Vib (V=0) 1 0.157200D+01 0.196453 0.452349 Vib (V=0) 2 0.117345D+01 0.069465 0.159949 Vib (V=0) 3 0.115238D+01 0.061595 0.141828 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109990D+01 0.041354 0.095222 Vib (V=0) 6 0.108484D+01 0.035367 0.081435 Vib (V=0) 7 0.106657D+01 0.027988 0.064444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128265D+06 5.108107 11.761851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067992 0.000015792 -0.000015697 2 1 0.000011430 0.000004293 -0.000000690 3 6 -0.000004064 -0.000002251 0.000023962 4 1 0.000000928 0.000000989 -0.000001572 5 1 -0.000020996 -0.000005381 0.000035710 6 6 -0.000124695 0.000002891 -0.000041182 7 1 0.000019320 0.000037084 0.000027293 8 1 0.000002035 -0.000025980 0.000017496 9 6 0.000075128 0.000094591 -0.000005552 10 1 -0.000010952 -0.000030515 -0.000026505 11 6 0.000002960 -0.000007273 -0.000019645 12 1 -0.000005176 0.000017064 0.000002732 13 1 -0.000014565 -0.000028210 0.000046401 14 6 -0.000015663 -0.000046179 -0.000054941 15 1 0.000008313 0.000003937 0.000001246 16 1 0.000008006 -0.000030850 0.000010944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124695 RMS 0.000033934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067717 RMS 0.000021447 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 --- -0.11984 0.01181 0.01483 0.01702 0.01810 Eigenvalues --- 0.01888 0.02217 0.02857 0.03263 0.03295 Eigenvalues --- 0.04257 0.04709 0.05916 0.06108 0.06268 Eigenvalues --- 0.08679 0.09823 0.10135 0.11150 0.11506 Eigenvalues --- 0.12758 0.13101 0.14604 0.15100 0.15892 Eigenvalues --- 0.17998 0.20674 0.32390 0.33991 0.35255 Eigenvalues --- 0.36393 0.38830 0.39057 0.39293 0.39379 Eigenvalues --- 0.39505 0.39537 0.40962 0.46199 0.47350 Eigenvalues --- 0.51706 0.54920 Eigenvectors required to have negative eigenvalues: R6 R10 A7 A12 D9 1 0.30846 -0.30844 0.21831 -0.21816 0.19203 D15 R14 R13 R2 R3 1 0.19194 -0.18476 0.18474 -0.18295 0.18295 Angle between quadratic step and forces= 62.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027272 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R3 2.62527 0.00006 0.00000 0.00007 0.00007 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R6 4.52041 0.00002 0.00000 0.00029 0.00029 4.52070 R7 5.87028 0.00001 0.00000 0.00033 0.00033 5.87061 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03010 -0.00003 0.00000 -0.00008 -0.00008 2.03002 R10 4.52056 0.00000 0.00000 0.00014 0.00014 4.52070 R11 5.87084 0.00000 0.00000 -0.00022 -0.00022 5.87061 R12 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R13 2.62534 0.00007 0.00000 0.00000 0.00000 2.62534 R14 2.62530 0.00000 0.00000 0.00003 0.00003 2.62534 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R16 2.02991 0.00006 0.00000 0.00011 0.00011 2.03002 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R18 2.02995 0.00003 0.00000 0.00007 0.00007 2.03002 A1 2.06291 -0.00002 0.00000 -0.00008 -0.00008 2.06283 A2 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A3 2.10298 0.00003 0.00000 0.00017 0.00017 2.10314 A4 2.07707 0.00001 0.00000 0.00001 0.00001 2.07707 A5 2.07498 -0.00002 0.00000 -0.00024 -0.00024 2.07474 A6 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A7 0.99594 0.00005 0.00000 -0.00004 -0.00004 0.99590 A8 0.70533 0.00004 0.00000 -0.00003 -0.00003 0.70530 A9 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07708 A10 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A11 1.98650 -0.00001 0.00000 0.00001 0.00001 1.98651 A12 0.99561 0.00003 0.00000 0.00029 0.00029 0.99590 A13 0.70511 0.00002 0.00000 0.00019 0.00019 0.70530 A14 2.06270 0.00000 0.00000 0.00012 0.00012 2.06283 A15 2.06265 0.00001 0.00000 0.00018 0.00018 2.06283 A16 2.10313 -0.00001 0.00000 0.00002 0.00002 2.10314 A17 1.57964 0.00002 0.00000 -0.00010 -0.00010 1.57954 A18 1.49312 -0.00003 0.00000 -0.00014 -0.00014 1.49297 A19 2.07704 -0.00001 0.00000 0.00004 0.00004 2.07707 A20 2.07453 0.00003 0.00000 0.00021 0.00021 2.07474 A21 1.98644 -0.00001 0.00000 0.00007 0.00007 1.98651 A22 1.57969 -0.00002 0.00000 -0.00016 -0.00016 1.57954 A23 1.49294 0.00002 0.00000 0.00003 0.00003 1.49297 A24 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A25 2.07466 0.00002 0.00000 0.00009 0.00009 2.07474 A26 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -0.31564 0.00000 0.00000 0.00007 0.00007 -0.31556 D2 -2.87148 0.00001 0.00000 0.00044 0.00044 -2.87103 D3 -3.10256 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D4 0.62479 0.00001 0.00000 0.00024 0.00024 0.62503 D5 0.31533 0.00001 0.00000 0.00023 0.00023 0.31556 D6 2.87096 -0.00001 0.00000 0.00007 0.00007 2.87103 D7 3.10226 0.00001 0.00000 0.00042 0.00042 3.10268 D8 -0.62529 -0.00002 0.00000 0.00026 0.00026 -0.62503 D9 -1.87338 -0.00001 0.00000 -0.00025 -0.00025 -1.87362 D10 -1.94460 -0.00001 0.00000 -0.00027 -0.00027 -1.94486 D11 1.82503 0.00000 0.00000 0.00010 0.00010 1.82514 D12 1.75381 0.00000 0.00000 0.00009 0.00009 1.75390 D13 2.02945 0.00000 0.00000 -0.00005 -0.00005 2.02941 D14 -2.17575 0.00000 0.00000 -0.00003 -0.00003 -2.17578 D15 1.87406 -0.00003 0.00000 -0.00043 -0.00043 1.87362 D16 1.94535 -0.00001 0.00000 -0.00048 -0.00048 1.94486 D17 -1.82453 -0.00005 0.00000 -0.00061 -0.00061 -1.82514 D18 -1.75324 -0.00003 0.00000 -0.00066 -0.00066 -1.75390 D19 -2.02924 0.00000 0.00000 -0.00016 -0.00016 -2.02941 D20 2.17599 0.00000 0.00000 -0.00021 -0.00021 2.17578 D21 -1.17035 0.00000 0.00000 -0.00073 -0.00073 -1.17108 D22 0.31652 -0.00002 0.00000 -0.00095 -0.00095 0.31556 D23 2.87138 0.00001 0.00000 -0.00034 -0.00034 2.87103 D24 1.61574 0.00002 0.00000 0.00030 0.00030 1.61604 D25 3.10260 0.00000 0.00000 0.00008 0.00008 3.10268 D26 -0.62572 0.00003 0.00000 0.00069 0.00069 -0.62503 D27 1.17018 0.00004 0.00000 0.00090 0.00090 1.17108 D28 -0.31651 0.00002 0.00000 0.00095 0.00095 -0.31556 D29 -2.87187 0.00001 0.00000 0.00083 0.00083 -2.87103 D30 -1.61592 0.00002 0.00000 -0.00012 -0.00012 -1.61604 D31 -3.10261 0.00001 0.00000 -0.00007 -0.00007 -3.10268 D32 0.62522 -0.00001 0.00000 -0.00019 -0.00019 0.62503 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.167013D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R7 R(5,16) 3.1064 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(8,11) 2.3922 -DE/DX = 0.0 ! ! R11 R(8,13) 3.1067 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1961 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4916 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8879 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8171 -DE/DX = 0.0 ! ! A7 A(3,5,14) 57.0631 -DE/DX = 0.0 ! ! A8 A(3,5,16) 40.4124 -DE/DX = 0.0 ! ! A9 A(1,6,7) 119.0115 -DE/DX = 0.0 ! ! A10 A(1,6,8) 118.8761 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.818 -DE/DX = 0.0 ! ! A12 A(6,8,11) 57.0442 -DE/DX = 0.0 ! ! A13 A(6,8,13) 40.3998 -DE/DX = 0.0 ! ! A14 A(10,9,11) 118.1842 -DE/DX = 0.0 ! ! A15 A(10,9,14) 118.1812 -DE/DX = 0.0 ! ! A16 A(11,9,14) 120.5003 -DE/DX = 0.0 ! ! A17 A(8,11,9) 90.5065 -DE/DX = 0.0 ! ! A18 A(8,11,12) 85.5494 -DE/DX = 0.0 ! ! A19 A(9,11,12) 119.0056 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8621 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.8146 -DE/DX = 0.0 ! ! A22 A(5,14,9) 90.5096 -DE/DX = 0.0 ! ! A23 A(5,14,15) 85.5393 -DE/DX = 0.0 ! ! A24 A(9,14,15) 119.0072 -DE/DX = 0.0 ! ! A25 A(9,14,16) 118.869 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0848 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5236 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7634 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.7978 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0672 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.4941 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.7465 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.8266 -DE/DX = 0.0 ! ! D9 D(1,3,5,14) -107.3365 -DE/DX = 0.0 ! ! D10 D(1,3,5,16) -111.4173 -DE/DX = 0.0 ! ! D11 D(4,3,5,14) 104.5667 -DE/DX = 0.0 ! ! D12 D(4,3,5,16) 100.4859 -DE/DX = 0.0 ! ! D13 D(3,5,14,9) 116.279 -DE/DX = 0.0 ! ! D14 D(3,5,14,15) -124.6615 -DE/DX = 0.0 ! ! D15 D(1,6,8,11) 107.3755 -DE/DX = 0.0 ! ! D16 D(1,6,8,13) 111.4602 -DE/DX = 0.0 ! ! D17 D(7,6,8,11) -104.5377 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -100.453 -DE/DX = 0.0 ! ! D19 D(6,8,11,9) -116.2671 -DE/DX = 0.0 ! ! D20 D(6,8,11,12) 124.6751 -DE/DX = 0.0 ! ! D21 D(10,9,11,8) -67.0561 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 18.1351 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 164.5179 -DE/DX = 0.0 ! ! D24 D(14,9,11,8) 92.5749 -DE/DX = 0.0 ! ! D25 D(14,9,11,12) 177.7661 -DE/DX = 0.0 ! ! D26 D(14,9,11,13) -35.8511 -DE/DX = 0.0 ! ! D27 D(10,9,14,5) 67.0465 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -18.1348 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -164.5458 -DE/DX = 0.0 ! ! D30 D(11,9,14,5) -92.5852 -DE/DX = 0.0 ! ! D31 D(11,9,14,15) -177.7665 -DE/DX = 0.0 ! ! D32 D(11,9,14,16) 35.8225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C6H10|XJ1213|29-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.0006202614,0.3528402444,1.1837764445|H,-0.0 487569407,-0.3157343683,2.0252172205|C,1.1673716361,0.3741737767,0.429 9120094|H,2.0695277884,-0.0317386279,0.8531296219|H,1.3349062044,1.193 8252065,-0.2440101069|C,-1.1917669797,0.8262337246,0.6507857268|H,-2.0 885275963,0.7647996583,1.2422428077|H,-1.1647841503,1.6731583879,-0.00 9575972|C,-0.4231556745,-0.5345247676,-1.5220166175|H,-0.37364767,0.13 43317557,-2.3632389048|C,-1.5898761435,-0.555399069,-0.768095198|H,-2. 4919850437,-0.1495911611,-1.1914854123|H,-1.7574499112,-1.3753132293,- 0.0946505468|C,0.7693092529,-1.0078008204,-0.9890495328|H,1.665851207, 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 19:41:22 2016.