Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5620. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.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 0.57686 1.44698 -0.24265 H 0.62778 2.44129 0.15537 H -0.17945 1.24613 -0.97824 C 1.45363 0.45444 0.17471 H 2.19068 0.7135 0.91408 C 1.44153 -0.85053 -0.2996 H 2.14153 -1.58091 0.05566 H 0.72841 -1.16616 -1.03804 C -1.48496 0.84617 0.23478 H -2.13121 1.55955 -0.23756 H -0.90562 1.18247 1.07424 C -1.39788 -0.46329 -0.21888 H -2.00168 -0.74351 -1.06382 C -0.58263 -1.4348 0.34645 H -0.55153 -2.43368 -0.04206 H 0.04179 -1.21244 1.1915 Add virtual bond connecting atoms C9 and H3 Dist= 3.45D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.64D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,9) 1.8264 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(8,14) 1.9256 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A4 A(1,3,9) 95.1304 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A11 A(6,8,14) 89.9264 calculate D2E/DX2 analytically ! ! A12 A(3,9,10) 89.5731 calculate D2E/DX2 analytically ! ! A13 A(3,9,11) 93.7253 calculate D2E/DX2 analytically ! ! A14 A(3,9,12) 86.8301 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(11,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A21 A(8,14,12) 90.5388 calculate D2E/DX2 analytically ! ! A22 A(8,14,15) 81.3558 calculate D2E/DX2 analytically ! ! A23 A(8,14,16) 98.1055 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,9) -86.708 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) 93.2919 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,3,9,10) 127.2179 calculate D2E/DX2 analytically ! ! D8 D(1,3,9,11) 9.7263 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,12) -111.2801 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,14) -82.7599 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,14) 97.24 calculate D2E/DX2 analytically ! ! D16 D(6,8,14,12) 117.6583 calculate D2E/DX2 analytically ! ! D17 D(6,8,14,15) -120.6138 calculate D2E/DX2 analytically ! ! D18 D(6,8,14,16) -3.9042 calculate D2E/DX2 analytically ! ! D19 D(3,9,12,13) -87.5599 calculate D2E/DX2 analytically ! ! D20 D(3,9,12,14) 92.4401 calculate D2E/DX2 analytically ! ! D21 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(9,12,14,8) -99.8102 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,8) 80.1897 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 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 0.576859 1.446982 -0.242649 2 1 0 0.627780 2.441294 0.155371 3 1 0 -0.179447 1.246134 -0.978244 4 6 0 1.453633 0.454437 0.174712 5 1 0 2.190680 0.713495 0.914077 6 6 0 1.441525 -0.850534 -0.299602 7 1 0 2.141529 -1.580909 0.055664 8 1 0 0.728414 -1.166158 -1.038042 9 6 0 -1.484956 0.846166 0.234779 10 1 0 -2.131215 1.559549 -0.237558 11 1 0 -0.905616 1.182473 1.074245 12 6 0 -1.397882 -0.463291 -0.218882 13 1 0 -2.001677 -0.743513 -1.063818 14 6 0 -0.582629 -1.434800 0.346452 15 1 0 -0.551534 -2.433681 -0.042056 16 1 0 0.041788 -1.212442 1.191496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116704 2.450220 3.079300 1.075644 0.000000 6 C 2.455498 3.421302 2.735712 1.388549 2.116704 7 H 3.421302 4.298778 3.801062 2.151745 2.450220 8 H 2.735712 3.801062 2.578167 2.150126 3.079300 9 C 2.200000 2.648470 1.826404 2.965192 3.740234 10 H 2.710417 2.922999 2.110981 3.773907 4.552016 11 H 2.000476 2.186381 2.178092 2.627784 3.135705 12 C 2.747601 3.560897 2.232341 3.021304 3.942867 13 H 3.481585 4.306212 2.699359 3.861115 4.859095 14 C 3.161664 4.065182 3.017413 2.782997 3.553676 15 H 4.046363 5.019475 3.815224 3.522627 4.282364 16 H 3.068486 3.842750 3.286535 2.409489 2.898953 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 3.424711 4.367398 3.250928 0.000000 10 H 4.310083 5.310819 4.030848 1.072226 0.000000 11 H 3.395533 4.237792 3.556386 1.073983 1.834422 12 C 2.866828 3.721811 2.384572 1.388549 2.151745 13 H 3.528615 4.372714 2.762733 2.116704 2.450220 14 C 2.203623 2.743528 1.925572 2.455498 3.421302 15 H 2.558314 2.826545 2.058366 3.421302 4.298778 16 H 2.076924 2.415531 2.333332 2.735712 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079300 1.075644 0.000000 14 C 2.735712 1.388549 2.116704 0.000000 15 H 3.801062 2.151745 2.450220 1.072226 0.000000 16 H 2.578167 2.150126 3.079300 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 0.576859 1.446982 -0.242649 2 1 0 0.627780 2.441293 0.155371 3 1 0 -0.179447 1.246134 -0.978244 4 6 0 1.453633 0.454437 0.174712 5 1 0 2.190680 0.713495 0.914077 6 6 0 1.441525 -0.850534 -0.299602 7 1 0 2.141529 -1.580909 0.055664 8 1 0 0.728414 -1.166158 -1.038042 9 6 0 -1.484956 0.846166 0.234779 10 1 0 -2.131215 1.559549 -0.237558 11 1 0 -0.905616 1.182473 1.074245 12 6 0 -1.397882 -0.463291 -0.218882 13 1 0 -2.001677 -0.743513 -1.063818 14 6 0 -0.582629 -1.434800 0.346452 15 1 0 -0.551534 -2.433681 -0.042056 16 1 0 0.041788 -1.212442 1.191496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7157153 3.6037177 2.2505989 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 228.5318779728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724320. 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) = -231.524291882 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0012 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=4700557. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-02 8.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 9.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-10 5.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.72D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18122 -11.17394 -11.17007 -11.16442 -11.16418 Alpha occ. eigenvalues -- -11.16349 -1.10308 -1.03874 -0.96649 -0.87580 Alpha occ. eigenvalues -- -0.78647 -0.73832 -0.66657 -0.64741 -0.61057 Alpha occ. eigenvalues -- -0.59816 -0.54858 -0.52978 -0.52614 -0.50897 Alpha occ. eigenvalues -- -0.43574 -0.32473 -0.25227 Alpha virt. eigenvalues -- 0.11205 0.17018 0.27665 0.28382 0.30867 Alpha virt. eigenvalues -- 0.31174 0.32035 0.35647 0.36448 0.37720 Alpha virt. eigenvalues -- 0.38331 0.39398 0.40616 0.53075 0.54131 Alpha virt. eigenvalues -- 0.56931 0.60297 0.83821 0.90184 0.92677 Alpha virt. eigenvalues -- 0.93536 0.99143 1.01625 1.05062 1.05780 Alpha virt. eigenvalues -- 1.06591 1.07509 1.15305 1.16728 1.19454 Alpha virt. eigenvalues -- 1.20669 1.26831 1.29651 1.33471 1.33738 Alpha virt. eigenvalues -- 1.36802 1.37517 1.39074 1.41085 1.43205 Alpha virt. eigenvalues -- 1.47203 1.56490 1.67308 1.67911 1.69059 Alpha virt. eigenvalues -- 1.74749 1.88017 1.92029 2.16061 2.22172 Alpha virt. eigenvalues -- 2.28864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439336 0.392062 0.411384 0.437201 -0.038213 -0.092263 2 H 0.392062 0.460086 -0.019967 -0.045751 -0.001428 0.002262 3 H 0.411384 -0.019967 0.445051 -0.048966 0.001721 0.002117 4 C 0.437201 -0.045751 -0.048966 5.275107 0.405884 0.422171 5 H -0.038213 -0.001428 0.001721 0.405884 0.448042 -0.038786 6 C -0.092263 0.002262 0.002117 0.422171 -0.038786 5.407371 7 H 0.002285 -0.000038 -0.000008 -0.046744 -0.001447 0.391852 8 H 0.001864 -0.000010 0.001273 -0.048855 0.001699 0.407492 9 C 0.007645 -0.004119 -0.036177 -0.020770 -0.000015 -0.006781 10 H -0.004481 0.000055 -0.001654 0.000701 -0.000004 0.000013 11 H -0.021250 -0.001306 -0.005400 -0.007206 0.000053 0.000122 12 C -0.049985 0.001394 -0.026525 -0.010505 -0.000166 -0.032455 13 H 0.000216 -0.000008 0.000162 -0.000050 0.000000 0.000119 14 C -0.014616 0.000128 0.000302 -0.035800 0.000119 0.025547 15 H 0.000138 -0.000001 -0.000016 0.001216 -0.000010 -0.008024 16 H 0.000621 -0.000002 0.000145 -0.013026 0.000185 -0.021675 7 8 9 10 11 12 1 C 0.002285 0.001864 0.007645 -0.004481 -0.021250 -0.049985 2 H -0.000038 -0.000010 -0.004119 0.000055 -0.001306 0.001394 3 H -0.000008 0.001273 -0.036177 -0.001654 -0.005400 -0.026525 4 C -0.046744 -0.048855 -0.020770 0.000701 -0.007206 -0.010505 5 H -0.001447 0.001699 -0.000015 -0.000004 0.000053 -0.000166 6 C 0.391852 0.407492 -0.006781 0.000013 0.000122 -0.032455 7 H 0.456801 -0.019953 0.000026 0.000000 0.000000 0.000829 8 H -0.019953 0.439545 0.000229 -0.000001 0.000040 -0.016656 9 C 0.000026 0.000229 5.448977 0.390743 0.399690 0.431747 10 H 0.000000 -0.000001 0.390743 0.448734 -0.017996 -0.046591 11 H 0.000000 0.000040 0.399690 -0.017996 0.423289 -0.046019 12 C 0.000829 -0.016656 0.431747 -0.046591 -0.046019 5.327156 13 H -0.000004 0.000311 -0.038936 -0.001187 0.001658 0.405872 14 C -0.001512 -0.029591 -0.095344 0.002241 0.002047 0.427602 15 H -0.000008 -0.002701 0.002367 -0.000040 -0.000010 -0.046941 16 H -0.000461 -0.001012 0.001656 -0.000002 0.001206 -0.048181 13 14 15 16 1 C 0.000216 -0.014616 0.000138 0.000621 2 H -0.000008 0.000128 -0.000001 -0.000002 3 H 0.000162 0.000302 -0.000016 0.000145 4 C -0.000050 -0.035800 0.001216 -0.013026 5 H 0.000000 0.000119 -0.000010 0.000185 6 C 0.000119 0.025547 -0.008024 -0.021675 7 H -0.000004 -0.001512 -0.000008 -0.000461 8 H 0.000311 -0.029591 -0.002701 -0.001012 9 C -0.038936 -0.095344 0.002367 0.001656 10 H -0.001187 0.002241 -0.000040 -0.000002 11 H 0.001658 0.002047 -0.000010 0.001206 12 C 0.405872 0.427602 -0.046941 -0.048181 13 H 0.445405 -0.038205 -0.001247 0.001684 14 C -0.038205 5.432179 0.392600 0.402515 15 H -0.001247 0.392600 0.454901 -0.018283 16 H 0.001684 0.402515 -0.018283 0.428359 Mulliken charges: 1 1 C -0.471945 2 H 0.216643 3 H 0.276557 4 C -0.264607 5 H 0.222365 6 C -0.459084 7 H 0.218381 8 H 0.266327 9 C -0.480937 10 H 0.229469 11 H 0.271080 12 C -0.270577 13 H 0.224209 14 C -0.470212 15 H 0.226059 16 H 0.266271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021256 4 C -0.042242 6 C 0.025624 9 C 0.019613 12 C -0.046369 14 C 0.022118 APT charges: 1 1 C -0.844056 2 H 0.548697 3 H 0.293627 4 C -0.567421 5 H 0.553574 6 C -0.846815 7 H 0.581903 8 H 0.283954 9 C -0.868256 10 H 0.577129 11 H 0.313851 12 C -0.551362 13 H 0.530602 14 C -0.846103 15 H 0.532529 16 H 0.308147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001732 4 C -0.013847 6 C 0.019042 9 C 0.022725 12 C -0.020760 14 C -0.005427 Electronic spatial extent (au): = 598.7551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1554 Y= -0.0354 Z= 0.1518 Tot= 0.2201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9633 YY= -36.1504 ZZ= -40.5631 XY= -2.9963 XZ= 5.4419 YZ= 2.1377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4044 YY= 3.4085 ZZ= -1.0041 XY= -2.9963 XZ= 5.4419 YZ= 2.1377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4861 YYY= -0.5924 ZZZ= 0.8304 XYY= -0.3876 XXY= 0.9805 XXZ= -0.0579 XZZ= -1.1740 YZZ= -0.2849 YYZ= 0.3207 XYZ= 0.2357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.0092 YYYY= -310.2858 ZZZZ= -82.4306 XXXY= -14.6896 XXXZ= 28.0703 YYYX= -9.1094 YYYZ= 10.5073 ZZZX= 10.0810 ZZZY= 3.9815 XXYY= -121.2482 XXZZ= -86.7462 YYZZ= -71.7792 XXYZ= 2.5695 YYXZ= 9.1050 ZZXY= -1.1643 N-N= 2.285318779728D+02 E-N=-9.950081047592D+02 KE= 2.312460184659D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.958 -3.198 77.664 2.612 1.835 37.187 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 0.008934985 -0.007870681 -0.012316606 2 1 0.001590064 0.000280751 -0.000845485 3 1 0.038234305 0.018953988 -0.023139270 4 6 0.004761034 0.010843979 -0.020224696 5 1 -0.001726387 -0.000635605 0.002301760 6 6 -0.018727377 0.008302961 -0.007264125 7 1 -0.001591221 -0.000661420 0.002103594 8 1 0.034860932 0.009683674 -0.021503242 9 6 0.009659286 -0.022522885 0.014470361 10 1 0.001447202 0.000405134 -0.001324005 11 1 -0.027992859 -0.008355582 0.015129639 12 6 -0.025145724 -0.008775663 0.028054156 13 1 0.001344036 0.000678993 -0.001644447 14 6 0.007290749 0.013425779 0.008170467 15 1 -0.005777396 -0.001377813 0.004436728 16 1 -0.027161630 -0.012375612 0.013595172 ------------------------------------------------------------------- Cartesian Forces: Max 0.038234305 RMS 0.014642322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060614901 RMS 0.013560903 Search for a saddle point. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09692 0.00099 0.00999 0.01555 0.01649 Eigenvalues --- 0.02166 0.02196 0.02532 0.03137 0.03537 Eigenvalues --- 0.03861 0.04023 0.04815 0.05637 0.06141 Eigenvalues --- 0.08038 0.08956 0.09165 0.10131 0.10686 Eigenvalues --- 0.12422 0.12469 0.14854 0.15359 0.16607 Eigenvalues --- 0.18069 0.20293 0.34229 0.36276 0.37835 Eigenvalues --- 0.38930 0.39105 0.39854 0.40006 0.40302 Eigenvalues --- 0.40308 0.40379 0.40422 0.44833 0.48210 Eigenvalues --- 0.48822 0.54502 Eigenvectors required to have negative eigenvalues: A11 A4 A23 A13 D14 1 -0.31682 0.27943 0.26384 -0.25698 -0.21584 D19 D20 D11 R14 D25 1 -0.19483 -0.18413 0.18311 0.18166 -0.17604 RFO step: Lambda0=4.803335722D-04 Lambda=-6.46232580D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.04926230 RMS(Int)= 0.00149900 Iteration 2 RMS(Cart)= 0.00158544 RMS(Int)= 0.00051414 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00051414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 0.00002 0.00000 0.00004 0.00004 2.02625 R2 2.02953 -0.01290 0.00000 -0.02994 -0.02952 2.00001 R3 2.62398 -0.01797 0.00000 -0.00785 -0.00747 2.61651 R4 3.45140 0.06061 0.00000 0.17761 0.17771 3.62912 R5 2.03267 0.00025 0.00000 0.00042 0.00042 2.03309 R6 2.62398 -0.00607 0.00000 -0.01165 -0.01166 2.61232 R7 2.02621 0.00011 0.00000 0.00040 0.00040 2.02661 R8 2.02953 -0.01401 0.00000 -0.02149 -0.02188 2.00765 R9 3.63880 0.04898 0.00000 0.15162 0.15152 3.79033 R10 2.02621 -0.00002 0.00000 -0.00044 -0.00044 2.02577 R11 2.02953 -0.00589 0.00000 -0.00483 -0.00483 2.02471 R12 2.62398 -0.01215 0.00000 -0.00743 -0.00745 2.61652 R13 2.03267 0.00036 0.00000 0.00079 0.00079 2.03346 R14 2.62398 -0.01328 0.00000 -0.01520 -0.01558 2.60840 R15 2.02621 -0.00049 0.00000 -0.00029 -0.00029 2.02593 R16 2.02953 -0.00766 0.00000 -0.00403 -0.00403 2.02550 A1 2.05005 0.00251 0.00000 -0.00482 -0.00526 2.04479 A2 2.11917 0.00118 0.00000 -0.00268 -0.00312 2.11605 A3 2.11396 -0.00370 0.00000 0.00750 0.00797 2.12194 A4 1.66034 0.03388 0.00000 -0.09060 -0.09020 1.57014 A5 2.05682 0.00098 0.00000 0.00136 0.00118 2.05801 A6 2.16954 -0.00210 0.00000 -0.00289 -0.00282 2.16672 A7 2.05682 0.00112 0.00000 0.00152 0.00134 2.05816 A8 2.11917 -0.00305 0.00000 -0.00299 -0.00281 2.11636 A9 2.11396 0.00576 0.00000 0.00583 0.00505 2.11902 A10 2.05005 -0.00271 0.00000 -0.00283 -0.00265 2.04740 A11 1.56951 0.02947 0.00000 -0.06007 -0.06055 1.50896 A12 1.56335 -0.01077 0.00000 -0.03736 -0.03729 1.52605 A13 1.63581 0.02213 0.00000 0.11197 0.11166 1.74747 A14 1.51547 0.00675 0.00000 0.00832 0.00857 1.52404 A15 2.05005 -0.00103 0.00000 -0.00174 -0.00241 2.04763 A16 2.11917 -0.00217 0.00000 0.00117 0.00006 2.11923 A17 2.11396 0.00320 0.00000 0.00056 -0.00151 2.11245 A18 2.05682 0.00169 0.00000 0.00316 0.00326 2.06008 A19 2.16954 -0.00382 0.00000 -0.00840 -0.00893 2.16061 A20 2.05682 0.00213 0.00000 0.00524 0.00532 2.06215 A21 1.58020 -0.01356 0.00000 -0.02270 -0.02330 1.55690 A22 1.41993 0.00550 0.00000 0.01111 0.01116 1.43109 A23 1.71226 0.02588 0.00000 0.08038 0.08084 1.79310 A24 2.11917 -0.00042 0.00000 0.00210 0.00179 2.12097 A25 2.11396 0.00150 0.00000 -0.00220 -0.00313 2.11084 A26 2.05005 -0.00107 0.00000 0.00010 -0.00122 2.04883 D1 -1.51334 -0.01029 0.00000 -0.03598 -0.03565 -1.54899 D2 1.62825 -0.01166 0.00000 -0.00586 -0.00538 1.62288 D3 0.00000 -0.00038 0.00000 0.01738 0.01746 0.01746 D4 3.14159 -0.00658 0.00000 -0.00948 -0.00926 3.13233 D5 -3.14159 0.00104 0.00000 -0.01393 -0.01404 3.12755 D6 0.00000 -0.00516 0.00000 -0.04080 -0.04076 -0.04076 D7 2.22037 -0.00159 0.00000 -0.00839 -0.00883 2.21154 D8 0.16976 -0.00037 0.00000 -0.00691 -0.00554 0.16421 D9 -1.94220 -0.00330 0.00000 -0.00498 -0.00647 -1.94867 D10 -3.14159 0.00135 0.00000 0.00430 0.00414 -3.13745 D11 0.00000 0.00642 0.00000 0.03578 0.03563 0.03563 D12 0.00000 -0.00484 0.00000 -0.02256 -0.02258 -0.02258 D13 3.14159 0.00023 0.00000 0.00891 0.00891 -3.13269 D14 -1.44443 -0.01338 0.00000 -0.04383 -0.04403 -1.48846 D15 1.69716 -0.00851 0.00000 -0.01356 -0.01374 1.68342 D16 2.05352 -0.00341 0.00000 -0.00844 -0.00913 2.04440 D17 -2.10511 -0.00195 0.00000 -0.00330 -0.00430 -2.10941 D18 -0.06814 -0.00514 0.00000 -0.01019 -0.00986 -0.07800 D19 -1.52821 0.01373 0.00000 0.07197 0.07162 -1.45659 D20 1.61338 0.00875 0.00000 0.04312 0.04275 1.65614 D21 0.00000 0.00539 0.00000 0.03309 0.03306 0.03306 D22 3.14159 0.00042 0.00000 0.00424 0.00419 -3.13740 D23 -3.14159 -0.01609 0.00000 -0.06386 -0.06392 3.07767 D24 0.00000 -0.02107 0.00000 -0.09270 -0.09279 -0.09279 D25 -1.74202 -0.00335 0.00000 0.00022 0.00000 -1.74202 D26 -3.14159 -0.00149 0.00000 0.00140 0.00153 -3.14006 D27 0.00000 0.01886 0.00000 0.08036 0.08017 0.08017 D28 1.39957 -0.00833 0.00000 -0.02862 -0.02890 1.37067 D29 0.00000 -0.00646 0.00000 -0.02745 -0.02737 -0.02737 D30 3.14159 0.01389 0.00000 0.05152 0.05127 -3.09032 Item Value Threshold Converged? Maximum Force 0.060615 0.000450 NO RMS Force 0.013561 0.000300 NO Maximum Displacement 0.150886 0.001800 NO RMS Displacement 0.049704 0.001200 NO Predicted change in Energy=-2.661744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578064 1.455395 -0.288726 2 1 0 0.619155 2.447341 0.116324 3 1 0 -0.126365 1.276547 -1.058089 4 6 0 1.436872 0.463212 0.153004 5 1 0 2.138537 0.713280 0.929291 6 6 0 1.429394 -0.836110 -0.318884 7 1 0 2.114297 -1.569518 0.059457 8 1 0 0.765230 -1.141371 -1.089859 9 6 0 -1.451444 0.834222 0.259721 10 1 0 -2.088043 1.559688 -0.206762 11 1 0 -0.937185 1.132086 1.151221 12 6 0 -1.382356 -0.469094 -0.202583 13 1 0 -1.965417 -0.730138 -1.068496 14 6 0 -0.584334 -1.443024 0.362978 15 1 0 -0.557975 -2.441696 -0.025996 16 1 0 -0.021179 -1.245618 1.253344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072245 0.000000 3 H 1.058361 1.818188 0.000000 4 C 1.384595 2.146339 2.138216 0.000000 5 H 2.114090 2.444669 3.065409 1.075867 0.000000 6 C 2.444723 3.409830 2.725827 1.382379 2.112210 7 H 3.410475 4.286471 3.790720 2.144679 2.443023 8 H 2.723975 3.788808 2.577261 2.137873 3.066377 9 C 2.192158 2.628706 1.920445 2.914002 3.653891 10 H 2.669404 2.867269 2.157106 3.709004 4.457690 11 H 2.115173 2.285410 2.357828 2.660822 3.112028 12 C 2.748514 3.551526 2.314447 2.990599 3.882761 13 H 3.442949 4.263823 2.721949 3.806799 4.787176 14 C 3.190097 4.079725 3.102456 2.786234 3.519145 15 H 4.067793 5.030763 3.882890 3.528449 4.258829 16 H 3.167419 3.916731 3.422733 2.501352 2.933712 6 7 8 9 10 6 C 0.000000 7 H 1.072437 0.000000 8 H 1.062404 1.823245 0.000000 9 C 3.379944 4.304948 3.261591 0.000000 10 H 4.257321 5.246185 4.027001 1.071991 0.000000 11 H 3.411114 4.219259 3.617908 1.071428 1.830693 12 C 2.837986 3.675075 2.418954 1.384605 2.148015 13 H 3.478203 4.315195 2.761522 2.115550 2.449679 14 C 2.210968 2.718590 2.005754 2.438932 3.406174 15 H 2.571639 2.812301 2.138579 3.407574 4.287757 16 H 2.178017 2.467901 2.473845 2.712688 3.778038 11 12 13 14 15 11 H 0.000000 12 C 2.143535 0.000000 13 H 3.074457 1.076062 0.000000 14 C 2.716067 1.380303 2.112988 0.000000 15 H 3.781740 2.145214 2.448904 1.072074 0.000000 16 H 2.550092 2.139045 3.071925 1.071851 1.831793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670123 1.420318 -0.251499 2 1 0 0.762828 2.402289 0.169034 3 1 0 -0.026622 1.295567 -1.038335 4 6 0 1.456529 0.371293 0.193716 5 1 0 2.154722 0.567198 0.988472 6 6 0 1.380037 -0.918609 -0.297481 7 1 0 2.010161 -1.697815 0.084491 8 1 0 0.715768 -1.171976 -1.086945 9 6 0 -1.405317 0.917834 0.244096 10 1 0 -1.985762 1.687333 -0.225072 11 1 0 -0.893772 1.171412 1.150726 12 6 0 -1.405863 -0.380895 -0.235941 13 1 0 -1.984380 -0.593839 -1.117918 14 6 0 -0.681755 -1.409636 0.332033 15 1 0 -0.707924 -2.402688 -0.071086 16 1 0 -0.127543 -1.259308 1.237083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6801118 3.6489832 2.2790861 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 228.8664425254 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.005050 0.006050 0.029925 Ang= -3.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724350. 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) = -231.550915344 A.U. after 12 cycles NFock= 12 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 -0.000406941 -0.005815434 0.000133026 2 1 0.001905449 0.000573788 -0.001317092 3 1 0.027201909 0.013758895 -0.028827407 4 6 0.008866876 0.008315896 -0.016809637 5 1 -0.001444029 -0.000511314 0.001661364 6 6 -0.017444486 0.004799556 0.002109270 7 1 -0.000771538 -0.000398049 0.000874668 8 1 0.026289756 0.006525690 -0.024255581 9 6 0.015332393 -0.012999855 0.013360577 10 1 0.000571072 0.000319647 -0.000462771 11 1 -0.023325084 -0.006566134 0.011828492 12 6 -0.024376813 -0.008091897 0.021993570 13 1 0.001991615 0.000798165 -0.001851735 14 6 0.011434766 0.010460136 0.007679790 15 1 -0.004422206 -0.001223102 0.003448968 16 1 -0.021402740 -0.009945989 0.010434499 ------------------------------------------------------------------- Cartesian Forces: Max 0.028827407 RMS 0.012374824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045333310 RMS 0.009594565 Search for a saddle point. Step number 2 out of a maximum of 82 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 --- -0.09718 0.00230 0.00995 0.01555 0.01648 Eigenvalues --- 0.02173 0.02195 0.02533 0.03135 0.03537 Eigenvalues --- 0.03860 0.04019 0.04849 0.05558 0.06128 Eigenvalues --- 0.08038 0.08954 0.09160 0.10123 0.10685 Eigenvalues --- 0.12418 0.12466 0.14846 0.15353 0.16587 Eigenvalues --- 0.18048 0.20282 0.34232 0.36274 0.37883 Eigenvalues --- 0.38931 0.39106 0.39883 0.40047 0.40302 Eigenvalues --- 0.40310 0.40378 0.40422 0.44745 0.48152 Eigenvalues --- 0.48751 0.54517 Eigenvectors required to have negative eigenvalues: A11 A4 A13 A23 D14 1 0.30821 -0.27986 0.25997 -0.25948 0.21653 D19 D20 R14 D11 D25 1 0.19729 0.18567 -0.18204 -0.18063 0.17646 RFO step: Lambda0=5.742406148D-05 Lambda=-5.29685171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04974212 RMS(Int)= 0.00156587 Iteration 2 RMS(Cart)= 0.00195789 RMS(Int)= 0.00050549 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00050549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 0.00011 0.00000 0.00023 0.00023 2.02648 R2 2.00001 -0.00656 0.00000 -0.01583 -0.01540 1.98461 R3 2.61651 -0.01051 0.00000 -0.00621 -0.00586 2.61064 R4 3.62912 0.04533 0.00000 0.16818 0.16826 3.79738 R5 2.03309 0.00014 0.00000 0.00007 0.00007 2.03316 R6 2.61232 -0.00351 0.00000 -0.00406 -0.00412 2.60820 R7 2.02661 0.00009 0.00000 0.00012 0.00012 2.02673 R8 2.00765 -0.00742 0.00000 -0.01404 -0.01445 1.99321 R9 3.79033 0.03701 0.00000 0.13868 0.13861 3.92893 R10 2.02577 0.00008 0.00000 -0.00005 -0.00005 2.02572 R11 2.02471 -0.00318 0.00000 -0.00224 -0.00224 2.02247 R12 2.61652 -0.00691 0.00000 -0.00587 -0.00583 2.61069 R13 2.03346 0.00022 0.00000 0.00053 0.00053 2.03399 R14 2.60840 -0.00739 0.00000 -0.00458 -0.00492 2.60347 R15 2.02593 -0.00022 0.00000 -0.00004 -0.00004 2.02589 R16 2.02550 -0.00441 0.00000 -0.00161 -0.00161 2.02389 A1 2.04479 0.00131 0.00000 -0.00585 -0.00633 2.03846 A2 2.11605 0.00062 0.00000 -0.00180 -0.00231 2.11375 A3 2.12194 -0.00196 0.00000 0.00644 0.00654 2.12848 A4 1.57014 0.01389 0.00000 -0.10737 -0.10688 1.46325 A5 2.05801 0.00068 0.00000 0.00318 0.00308 2.06108 A6 2.16672 -0.00152 0.00000 -0.00596 -0.00619 2.16053 A7 2.05816 0.00073 0.00000 0.00205 0.00194 2.06010 A8 2.11636 -0.00198 0.00000 -0.00181 -0.00176 2.11460 A9 2.11902 0.00371 0.00000 0.00291 0.00165 2.12067 A10 2.04740 -0.00186 0.00000 -0.00247 -0.00241 2.04499 A11 1.50896 0.01279 0.00000 -0.09150 -0.09204 1.41692 A12 1.52605 -0.00794 0.00000 -0.02996 -0.02989 1.49616 A13 1.74747 0.01891 0.00000 0.10727 0.10695 1.85443 A14 1.52404 0.00394 0.00000 0.00178 0.00203 1.52607 A15 2.04763 -0.00099 0.00000 -0.00370 -0.00444 2.04319 A16 2.11923 -0.00156 0.00000 -0.00050 -0.00151 2.11772 A17 2.11245 0.00113 0.00000 -0.00315 -0.00492 2.10753 A18 2.06008 0.00117 0.00000 0.00320 0.00333 2.06341 A19 2.16061 -0.00273 0.00000 -0.00699 -0.00765 2.15297 A20 2.06215 0.00145 0.00000 0.00303 0.00312 2.06527 A21 1.55690 -0.00915 0.00000 -0.02307 -0.02364 1.53325 A22 1.43109 0.00384 0.00000 0.00833 0.00827 1.43936 A23 1.79310 0.01983 0.00000 0.09113 0.09160 1.88469 A24 2.12097 -0.00045 0.00000 -0.00070 -0.00111 2.11986 A25 2.11084 0.00067 0.00000 -0.00384 -0.00501 2.10583 A26 2.04883 -0.00130 0.00000 -0.00115 -0.00271 2.04612 D1 -1.54899 -0.00786 0.00000 -0.03803 -0.03773 -1.58672 D2 1.62288 -0.00678 0.00000 0.00676 0.00716 1.63004 D3 0.01746 0.00088 0.00000 0.02690 0.02698 0.04444 D4 3.13233 -0.00435 0.00000 -0.00600 -0.00582 3.12652 D5 3.12755 -0.00023 0.00000 -0.01977 -0.01988 3.10767 D6 -0.04076 -0.00546 0.00000 -0.05267 -0.05268 -0.09344 D7 2.21154 -0.00141 0.00000 -0.00767 -0.00795 2.20359 D8 0.16421 0.00022 0.00000 -0.00306 -0.00209 0.16213 D9 -1.94867 -0.00264 0.00000 -0.00585 -0.00697 -1.95564 D10 -3.13745 0.00096 0.00000 0.00292 0.00280 -3.13465 D11 0.03563 0.00608 0.00000 0.05591 0.05576 0.09139 D12 -0.02258 -0.00427 0.00000 -0.02997 -0.02997 -0.05255 D13 -3.13269 0.00085 0.00000 0.02302 0.02299 -3.10969 D14 -1.48846 -0.01065 0.00000 -0.05608 -0.05615 -1.54461 D15 1.68342 -0.00571 0.00000 -0.00511 -0.00522 1.67820 D16 2.04440 -0.00236 0.00000 -0.00170 -0.00248 2.04191 D17 -2.10941 -0.00162 0.00000 0.00074 -0.00038 -2.10979 D18 -0.07800 -0.00314 0.00000 -0.00300 -0.00271 -0.08072 D19 -1.45659 0.01177 0.00000 0.06860 0.06821 -1.38838 D20 1.65614 0.00715 0.00000 0.03673 0.03631 1.69245 D21 0.03306 0.00501 0.00000 0.03452 0.03446 0.06752 D22 -3.13740 0.00039 0.00000 0.00266 0.00256 -3.13484 D23 3.07767 -0.01277 0.00000 -0.05764 -0.05765 3.02002 D24 -0.09279 -0.01739 0.00000 -0.08951 -0.08955 -0.18234 D25 -1.74202 -0.00203 0.00000 -0.00530 -0.00554 -1.74756 D26 -3.14006 -0.00089 0.00000 -0.00079 -0.00063 -3.14069 D27 0.08017 0.01572 0.00000 0.08698 0.08671 0.16688 D28 1.37067 -0.00666 0.00000 -0.03719 -0.03747 1.33320 D29 -0.02737 -0.00552 0.00000 -0.03268 -0.03256 -0.05992 D30 -3.09032 0.01109 0.00000 0.05508 0.05478 -3.03554 Item Value Threshold Converged? Maximum Force 0.045333 0.000450 NO RMS Force 0.009595 0.000300 NO Maximum Displacement 0.160648 0.001800 NO RMS Displacement 0.050568 0.001200 NO Predicted change in Energy=-2.129655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568092 1.458981 -0.329480 2 1 0 0.599355 2.449395 0.080493 3 1 0 -0.077506 1.303535 -1.143101 4 6 0 1.407218 0.466121 0.138084 5 1 0 2.065858 0.702689 0.955270 6 6 0 1.402140 -0.829818 -0.336754 7 1 0 2.068781 -1.569432 0.061760 8 1 0 0.799204 -1.115112 -1.153817 9 6 0 -1.410709 0.829524 0.283754 10 1 0 -2.043413 1.562247 -0.176583 11 1 0 -0.957832 1.094217 1.216633 12 6 0 -1.356846 -0.469161 -0.184336 13 1 0 -1.920801 -0.715797 -1.067307 14 6 0 -0.565225 -1.445473 0.379759 15 1 0 -0.546333 -2.444340 -0.009094 16 1 0 -0.064733 -1.272376 1.310663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072369 0.000000 3 H 1.050209 1.807849 0.000000 4 C 1.381492 2.142273 2.132393 0.000000 5 H 2.113259 2.442713 3.059115 1.075901 0.000000 6 C 2.436040 3.401734 2.718592 1.380201 2.111498 7 H 3.402414 4.279081 3.783144 2.141721 2.441496 8 H 2.712729 3.777455 2.572661 2.130490 3.058931 9 C 2.165162 2.589528 2.009486 2.844995 3.543098 10 H 2.618015 2.799526 2.205874 3.634193 4.348108 11 H 2.202717 2.356301 2.527278 2.674179 3.060116 12 C 2.728403 3.523468 2.387130 2.935772 3.792998 13 H 3.386537 4.205600 2.735174 3.731702 4.690028 14 C 3.197387 4.076249 3.180254 2.757378 3.445057 15 H 4.071917 5.026855 3.943645 3.508391 4.202063 16 H 3.248207 3.975665 3.557589 2.562021 2.926876 6 7 8 9 10 6 C 0.000000 7 H 1.072498 0.000000 8 H 1.054759 1.815450 0.000000 9 C 3.324239 4.232154 3.275964 0.000000 10 H 4.197555 5.174395 4.025383 1.071964 0.000000 11 H 3.418244 4.193942 3.686102 1.070245 1.827181 12 C 2.786630 3.606394 2.450652 1.381518 2.144307 13 H 3.404210 4.233231 2.750521 2.115083 2.449062 14 C 2.182419 2.656027 2.079102 2.428924 3.397195 15 H 2.551586 2.758497 2.210816 3.398689 4.280425 16 H 2.249791 2.489956 2.616253 2.698922 3.763265 11 12 13 14 15 11 H 0.000000 12 C 2.136839 0.000000 13 H 3.069176 1.076342 0.000000 14 C 2.702689 1.377698 2.112821 0.000000 15 H 3.767377 2.142189 2.448844 1.072053 0.000000 16 H 2.531251 2.133010 3.067492 1.070999 1.829535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716313 1.403032 -0.258747 2 1 0 0.824801 2.375351 0.180344 3 1 0 0.095872 1.331386 -1.103057 4 6 0 1.433634 0.321711 0.215295 5 1 0 2.074729 0.472701 1.066037 6 6 0 1.324540 -0.955558 -0.296209 7 1 0 1.897954 -1.766359 0.108823 8 1 0 0.734113 -1.160482 -1.145867 9 6 0 -1.339613 0.955549 0.251993 10 1 0 -1.877176 1.757677 -0.213543 11 1 0 -0.905579 1.151846 1.210380 12 6 0 -1.390670 -0.330386 -0.250358 13 1 0 -1.935641 -0.499059 -1.163083 14 6 0 -0.723315 -1.392944 0.318554 15 1 0 -0.783699 -2.379096 -0.097566 16 1 0 -0.250709 -1.292389 1.274362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6456281 3.7558330 2.3323481 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 229.8216878270 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.004324 0.005930 0.017363 Ang= -2.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724392. 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) = -231.571947294 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.006771477 -0.005164965 0.009283174 2 1 0.002370642 0.000856335 -0.001639229 3 1 0.020546945 0.010122005 -0.031248095 4 6 0.013196115 0.007382111 -0.015465464 5 1 -0.001257101 -0.000361869 0.001164212 6 6 -0.017438455 0.002592808 0.009695664 7 1 0.000200800 -0.000127538 -0.000240666 8 1 0.020416077 0.004246535 -0.026139183 9 6 0.017353966 -0.007272101 0.011708670 10 1 -0.000186936 0.000254420 0.000104573 11 1 -0.019342818 -0.004969468 0.009268880 12 6 -0.024578166 -0.008057423 0.017793489 13 1 0.002576317 0.000914510 -0.002005994 14 6 0.013793026 0.009233589 0.006776612 15 1 -0.003625611 -0.001223827 0.002857472 16 1 -0.017253326 -0.008425122 0.008085884 ------------------------------------------------------------------- Cartesian Forces: Max 0.031248095 RMS 0.011559758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035155261 RMS 0.007299220 Search for a saddle point. Step number 3 out of a maximum of 82 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 --- -0.09712 0.00567 0.00991 0.01560 0.01648 Eigenvalues --- 0.02182 0.02190 0.02537 0.03133 0.03544 Eigenvalues --- 0.03857 0.04016 0.05113 0.05479 0.06102 Eigenvalues --- 0.08043 0.08949 0.09151 0.10079 0.10642 Eigenvalues --- 0.12392 0.12445 0.14825 0.15331 0.16532 Eigenvalues --- 0.18006 0.20249 0.34215 0.36243 0.37932 Eigenvalues --- 0.38935 0.39111 0.39918 0.40243 0.40302 Eigenvalues --- 0.40362 0.40385 0.40441 0.44713 0.48131 Eigenvalues --- 0.48711 0.54558 Eigenvectors required to have negative eigenvalues: A11 A4 A13 A23 D14 1 -0.29964 0.27980 -0.26276 0.25559 -0.21729 D19 D20 R14 D2 D11 1 -0.19989 -0.18751 0.18238 -0.17964 0.17730 RFO step: Lambda0=4.532327766D-07 Lambda=-4.34887154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04858526 RMS(Int)= 0.00163995 Iteration 2 RMS(Cart)= 0.00208167 RMS(Int)= 0.00052300 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00052300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02648 0.00023 0.00000 0.00051 0.00051 2.02700 R2 1.98461 -0.00077 0.00000 -0.00137 -0.00100 1.98361 R3 2.61064 -0.00600 0.00000 -0.00502 -0.00478 2.60586 R4 3.79738 0.03516 0.00000 0.16749 0.16748 3.96486 R5 2.03316 0.00004 0.00000 -0.00029 -0.00029 2.03287 R6 2.60820 -0.00194 0.00000 -0.00002 -0.00013 2.60807 R7 2.02673 0.00012 0.00000 0.00012 0.00012 2.02685 R8 1.99321 -0.00158 0.00000 -0.00317 -0.00353 1.98968 R9 3.92893 0.02896 0.00000 0.13595 0.13597 4.06490 R10 2.02572 0.00024 0.00000 0.00065 0.00065 2.02637 R11 2.02247 -0.00133 0.00000 0.00044 0.00044 2.02291 R12 2.61069 -0.00354 0.00000 -0.00369 -0.00359 2.60710 R13 2.03399 0.00009 0.00000 0.00003 0.00003 2.03402 R14 2.60347 -0.00385 0.00000 0.00150 0.00124 2.60471 R15 2.02589 0.00004 0.00000 0.00055 0.00055 2.02644 R16 2.02389 -0.00240 0.00000 0.00009 0.00009 2.02399 A1 2.03846 0.00057 0.00000 -0.00613 -0.00678 2.03168 A2 2.11375 0.00017 0.00000 -0.00022 -0.00089 2.11285 A3 2.12848 -0.00097 0.00000 0.00207 0.00156 2.13004 A4 1.46325 0.00436 0.00000 -0.11253 -0.11208 1.35117 A5 2.06108 0.00054 0.00000 0.00453 0.00445 2.06554 A6 2.16053 -0.00146 0.00000 -0.01010 -0.01072 2.14981 A7 2.06010 0.00067 0.00000 0.00341 0.00332 2.06342 A8 2.11460 -0.00131 0.00000 -0.00108 -0.00135 2.11325 A9 2.12067 0.00224 0.00000 -0.00072 -0.00247 2.11820 A10 2.04499 -0.00134 0.00000 -0.00338 -0.00365 2.04134 A11 1.41692 0.00451 0.00000 -0.10549 -0.10600 1.31092 A12 1.49616 -0.00553 0.00000 -0.02004 -0.01998 1.47617 A13 1.85443 0.01558 0.00000 0.09790 0.09765 1.95207 A14 1.52607 0.00231 0.00000 -0.00102 -0.00092 1.52515 A15 2.04319 -0.00106 0.00000 -0.00591 -0.00679 2.03640 A16 2.11772 -0.00146 0.00000 -0.00303 -0.00390 2.11382 A17 2.10753 0.00021 0.00000 -0.00507 -0.00667 2.10086 A18 2.06341 0.00101 0.00000 0.00400 0.00408 2.06748 A19 2.15297 -0.00241 0.00000 -0.00900 -0.00980 2.14317 A20 2.06527 0.00117 0.00000 0.00295 0.00298 2.06825 A21 1.53325 -0.00606 0.00000 -0.01761 -0.01803 1.51522 A22 1.43936 0.00270 0.00000 0.00847 0.00826 1.44762 A23 1.88469 0.01550 0.00000 0.09096 0.09135 1.97604 A24 2.11986 -0.00062 0.00000 -0.00360 -0.00411 2.11575 A25 2.10583 0.00020 0.00000 -0.00517 -0.00661 2.09923 A26 2.04612 -0.00149 0.00000 -0.00425 -0.00596 2.04016 D1 -1.58672 -0.00637 0.00000 -0.04005 -0.03989 -1.62660 D2 1.63004 -0.00302 0.00000 0.02419 0.02429 1.65432 D3 0.04444 0.00204 0.00000 0.03857 0.03858 0.08302 D4 3.12652 -0.00296 0.00000 -0.00478 -0.00472 3.12179 D5 3.10767 -0.00143 0.00000 -0.02865 -0.02878 3.07889 D6 -0.09344 -0.00643 0.00000 -0.07200 -0.07208 -0.16552 D7 2.20359 -0.00133 0.00000 -0.01031 -0.01033 2.19327 D8 0.16213 0.00037 0.00000 -0.00466 -0.00399 0.15814 D9 -1.95564 -0.00253 0.00000 -0.01126 -0.01204 -1.96768 D10 -3.13465 0.00076 0.00000 0.00351 0.00345 -3.13120 D11 0.09139 0.00669 0.00000 0.07832 0.07815 0.16953 D12 -0.05255 -0.00424 0.00000 -0.03978 -0.03977 -0.09232 D13 -3.10969 0.00169 0.00000 0.03504 0.03493 -3.07476 D14 -1.54461 -0.00896 0.00000 -0.06531 -0.06519 -1.60980 D15 1.67820 -0.00325 0.00000 0.00654 0.00646 1.68466 D16 2.04191 -0.00146 0.00000 0.00375 0.00310 2.04501 D17 -2.10979 -0.00135 0.00000 0.00217 0.00105 -2.10874 D18 -0.08072 -0.00191 0.00000 0.00138 0.00152 -0.07920 D19 -1.38838 0.00963 0.00000 0.06201 0.06163 -1.32675 D20 1.69245 0.00506 0.00000 0.02188 0.02146 1.71391 D21 0.06752 0.00473 0.00000 0.03815 0.03805 0.10557 D22 -3.13484 0.00016 0.00000 -0.00198 -0.00212 -3.13696 D23 3.02002 -0.01006 0.00000 -0.05139 -0.05133 2.96869 D24 -0.18234 -0.01464 0.00000 -0.09153 -0.09150 -0.27384 D25 -1.74756 -0.00104 0.00000 -0.00110 -0.00131 -1.74887 D26 -3.14069 -0.00052 0.00000 -0.00058 -0.00041 -3.14110 D27 0.16688 0.01348 0.00000 0.09405 0.09372 0.26060 D28 1.33320 -0.00562 0.00000 -0.04124 -0.04146 1.29174 D29 -0.05992 -0.00510 0.00000 -0.04071 -0.04056 -0.10048 D30 -3.03554 0.00889 0.00000 0.05391 0.05357 -2.98197 Item Value Threshold Converged? Maximum Force 0.035155 0.000450 NO RMS Force 0.007299 0.000300 NO Maximum Displacement 0.158363 0.001800 NO RMS Displacement 0.049558 0.001200 NO Predicted change in Energy=-1.810595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553269 1.458131 -0.362409 2 1 0 0.575590 2.448995 0.047773 3 1 0 -0.026735 1.323703 -1.226903 4 6 0 1.377245 0.466750 0.127252 5 1 0 1.989621 0.688191 0.983519 6 6 0 1.368742 -0.827475 -0.351991 7 1 0 2.018129 -1.574889 0.060387 8 1 0 0.834768 -1.086277 -1.221745 9 6 0 -1.370343 0.828493 0.306579 10 1 0 -2.002732 1.565497 -0.148123 11 1 0 -0.975818 1.064230 1.273377 12 6 0 -1.332730 -0.467447 -0.165093 13 1 0 -1.877714 -0.702467 -1.063035 14 6 0 -0.537289 -1.443326 0.395974 15 1 0 -0.527392 -2.443172 0.008498 16 1 0 -0.099357 -1.293737 1.361884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072641 0.000000 3 H 1.049679 1.803850 0.000000 4 C 1.378964 2.139688 2.130555 0.000000 5 H 2.113631 2.444490 3.058681 1.075748 0.000000 6 C 2.426747 3.394724 2.709316 1.380132 2.113367 7 H 3.394670 4.274660 3.773649 2.140910 2.444283 8 H 2.700317 3.765235 2.559339 2.127432 3.057059 9 C 2.131730 2.545518 2.098114 2.777095 3.430349 10 H 2.567214 2.732524 2.264243 3.564733 4.241363 11 H 2.273557 2.413824 2.686910 2.684677 3.003207 12 C 2.702550 3.491795 2.457902 2.881346 3.700382 13 H 3.326971 4.145396 2.749243 3.657678 4.591143 14 C 3.191067 4.063238 3.248206 2.717727 3.357655 15 H 4.065165 5.015118 3.995775 3.479855 4.134181 16 H 3.312383 4.023740 3.682130 2.608444 2.904312 6 7 8 9 10 6 C 0.000000 7 H 1.072561 0.000000 8 H 1.052891 1.811891 0.000000 9 C 3.267802 4.161562 3.296153 0.000000 10 H 4.139410 5.106156 4.029389 1.072309 0.000000 11 H 3.423058 4.171332 3.758794 1.070477 1.823865 12 C 2.731759 3.536316 2.489480 1.379619 2.140573 13 H 3.325761 4.147384 2.744094 2.115917 2.448746 14 C 2.138149 2.580715 2.151055 2.421390 3.390661 15 H 2.517093 2.690035 2.282573 3.391637 4.274410 16 H 2.304362 2.501338 2.755134 2.689411 3.752089 11 12 13 14 15 11 H 0.000000 12 C 2.131341 0.000000 13 H 3.064874 1.076355 0.000000 14 C 2.692578 1.378355 2.115259 0.000000 15 H 3.755378 2.140605 2.449817 1.072347 0.000000 16 H 2.517145 2.129700 3.064699 1.071047 1.826491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750381 1.384523 -0.262200 2 1 0 0.869763 2.350405 0.188776 3 1 0 0.218333 1.354090 -1.166537 4 6 0 1.407111 0.279869 0.237786 5 1 0 1.982756 0.392640 1.139534 6 6 0 1.267764 -0.986221 -0.293592 7 1 0 1.787824 -1.824068 0.128235 8 1 0 0.765905 -1.145685 -1.205342 9 6 0 -1.278489 0.986579 0.257030 10 1 0 -1.780157 1.813294 -0.206347 11 1 0 -0.924165 1.137998 1.255753 12 6 0 -1.372931 -0.287397 -0.263942 13 1 0 -1.880757 -0.420956 -1.203525 14 6 0 -0.747348 -1.375329 0.306070 15 1 0 -0.837530 -2.355002 -0.120589 16 1 0 -0.360898 -1.314859 1.303136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6196955 3.8789219 2.3927826 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 230.9331419675 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.003599 0.006269 0.014747 Ang= -1.88 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=4724505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589516195 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.011175381 -0.004776477 0.013331605 2 1 0.002743295 0.000984159 -0.001720691 3 1 0.016794678 0.007576726 -0.028332405 4 6 0.016657906 0.007247040 -0.014326099 5 1 -0.001060520 -0.000236519 0.000770410 6 6 -0.018278181 0.000077037 0.014067053 7 1 0.001338451 0.000190426 -0.001174146 8 1 0.016635743 0.002989136 -0.024507667 9 6 0.015767392 -0.004180653 0.009205339 10 1 -0.000706788 0.000178597 0.000488782 11 1 -0.015034334 -0.003399491 0.006464511 12 6 -0.024467866 -0.007710435 0.014781750 13 1 0.002912611 0.000978573 -0.002004069 14 6 0.014286260 0.008271492 0.004646833 15 1 -0.003160574 -0.001233469 0.002451895 16 1 -0.013252692 -0.006956144 0.005856898 ------------------------------------------------------------------- Cartesian Forces: Max 0.028332405 RMS 0.010732165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026991082 RMS 0.005637656 Search for a saddle point. Step number 4 out of a maximum of 82 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 --- -0.09689 0.00971 0.01042 0.01571 0.01649 Eigenvalues --- 0.02181 0.02183 0.02536 0.03130 0.03549 Eigenvalues --- 0.03850 0.04008 0.05341 0.05775 0.06140 Eigenvalues --- 0.08038 0.08938 0.09139 0.09998 0.10566 Eigenvalues --- 0.12314 0.12386 0.14779 0.15281 0.16429 Eigenvalues --- 0.17965 0.20169 0.34170 0.36168 0.37913 Eigenvalues --- 0.38935 0.39113 0.39920 0.40272 0.40301 Eigenvalues --- 0.40373 0.40406 0.40571 0.44808 0.48148 Eigenvalues --- 0.48693 0.54632 Eigenvectors required to have negative eigenvalues: A11 A4 A13 A23 D14 1 0.29705 -0.27346 0.26068 -0.25635 0.22118 D19 D20 R14 D2 D25 1 0.19903 0.18784 -0.18271 0.18225 0.17804 RFO step: Lambda0=3.281170344D-06 Lambda=-3.22985658D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.04414285 RMS(Int)= 0.00182953 Iteration 2 RMS(Cart)= 0.00191830 RMS(Int)= 0.00069660 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00069659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 0.00031 0.00000 0.00079 0.00079 2.02779 R2 1.98361 0.00249 0.00000 0.00691 0.00722 1.99083 R3 2.60586 -0.00288 0.00000 -0.00128 -0.00114 2.60472 R4 3.96486 0.02699 0.00000 0.17479 0.17474 4.13960 R5 2.03287 -0.00004 0.00000 -0.00065 -0.00065 2.03222 R6 2.60807 -0.00040 0.00000 0.00138 0.00121 2.60928 R7 2.02685 0.00023 0.00000 0.00038 0.00038 2.02723 R8 1.98968 0.00215 0.00000 0.00675 0.00643 1.99611 R9 4.06490 0.02208 0.00000 0.14073 0.14079 4.20569 R10 2.02637 0.00033 0.00000 0.00125 0.00125 2.02762 R11 2.02291 -0.00045 0.00000 0.00217 0.00217 2.02508 R12 2.60710 -0.00157 0.00000 0.00032 0.00049 2.60759 R13 2.03402 -0.00002 0.00000 -0.00061 -0.00061 2.03341 R14 2.60471 -0.00146 0.00000 0.00361 0.00346 2.60818 R15 2.02644 0.00023 0.00000 0.00128 0.00128 2.02772 R16 2.02399 -0.00111 0.00000 0.00145 0.00145 2.02544 A1 2.03168 0.00013 0.00000 -0.00831 -0.00963 2.02205 A2 2.11285 -0.00018 0.00000 -0.00078 -0.00210 2.11075 A3 2.13004 -0.00055 0.00000 -0.00296 -0.00457 2.12547 A4 1.35117 0.00195 0.00000 -0.11325 -0.11278 1.23838 A5 2.06554 0.00042 0.00000 0.00446 0.00427 2.06981 A6 2.14981 -0.00147 0.00000 -0.01472 -0.01595 2.13386 A7 2.06342 0.00061 0.00000 0.00494 0.00471 2.06813 A8 2.11325 -0.00090 0.00000 -0.00113 -0.00218 2.11106 A9 2.11820 0.00099 0.00000 -0.00867 -0.01135 2.10685 A10 2.04134 -0.00101 0.00000 -0.00425 -0.00530 2.03604 A11 1.31092 0.00199 0.00000 -0.10451 -0.10503 1.20589 A12 1.47617 -0.00326 0.00000 -0.00867 -0.00872 1.46746 A13 1.95207 0.01133 0.00000 0.08764 0.08745 2.03952 A14 1.52515 0.00158 0.00000 0.00127 0.00141 1.52656 A15 2.03640 -0.00111 0.00000 -0.00844 -0.00961 2.02679 A16 2.11382 -0.00143 0.00000 -0.00587 -0.00671 2.10711 A17 2.10086 -0.00016 0.00000 -0.00748 -0.00920 2.09165 A18 2.06748 0.00094 0.00000 0.00486 0.00471 2.07220 A19 2.14317 -0.00232 0.00000 -0.01375 -0.01487 2.12830 A20 2.06825 0.00099 0.00000 0.00395 0.00375 2.07200 A21 1.51522 -0.00327 0.00000 -0.00280 -0.00299 1.51223 A22 1.44762 0.00191 0.00000 0.01287 0.01259 1.46021 A23 1.97604 0.01126 0.00000 0.07756 0.07789 2.05393 A24 2.11575 -0.00083 0.00000 -0.00630 -0.00696 2.10879 A25 2.09923 -0.00013 0.00000 -0.00800 -0.00986 2.08936 A26 2.04016 -0.00152 0.00000 -0.00795 -0.00977 2.03038 D1 -1.62660 -0.00539 0.00000 -0.04841 -0.04825 -1.67485 D2 1.65432 -0.00050 0.00000 0.04864 0.04844 1.70276 D3 0.08302 0.00285 0.00000 0.05646 0.05638 0.13941 D4 3.12179 -0.00217 0.00000 -0.00488 -0.00491 3.11689 D5 3.07889 -0.00224 0.00000 -0.04565 -0.04576 3.03314 D6 -0.16552 -0.00726 0.00000 -0.10698 -0.10705 -0.27257 D7 2.19327 -0.00115 0.00000 -0.01600 -0.01574 2.17752 D8 0.15814 0.00028 0.00000 -0.01170 -0.01117 0.14697 D9 -1.96768 -0.00245 0.00000 -0.02114 -0.02174 -1.98942 D10 -3.13120 0.00063 0.00000 0.00452 0.00456 -3.12664 D11 0.16953 0.00762 0.00000 0.11168 0.11141 0.28095 D12 -0.09232 -0.00440 0.00000 -0.05677 -0.05669 -0.14901 D13 -3.07476 0.00259 0.00000 0.05039 0.05016 -3.02461 D14 -1.60980 -0.00758 0.00000 -0.07593 -0.07555 -1.68535 D15 1.68466 -0.00087 0.00000 0.02670 0.02658 1.71124 D16 2.04501 -0.00056 0.00000 0.00748 0.00703 2.05204 D17 -2.10874 -0.00109 0.00000 -0.00027 -0.00129 -2.11003 D18 -0.07920 -0.00112 0.00000 0.00216 0.00196 -0.07724 D19 -1.32675 0.00696 0.00000 0.05619 0.05586 -1.27089 D20 1.71391 0.00237 0.00000 -0.00154 -0.00187 1.71204 D21 0.10557 0.00429 0.00000 0.04755 0.04738 0.15295 D22 -3.13696 -0.00030 0.00000 -0.01018 -0.01035 3.13587 D23 2.96869 -0.00733 0.00000 -0.04625 -0.04610 2.92260 D24 -0.27384 -0.01191 0.00000 -0.10399 -0.10383 -0.37766 D25 -1.74887 0.00006 0.00000 0.01813 0.01794 -1.73094 D26 -3.14110 -0.00029 0.00000 0.00364 0.00383 -3.13727 D27 0.26060 0.01127 0.00000 0.10601 0.10556 0.36616 D28 1.29174 -0.00453 0.00000 -0.03958 -0.03973 1.25201 D29 -0.10048 -0.00488 0.00000 -0.05407 -0.05384 -0.15432 D30 -2.98197 0.00668 0.00000 0.04830 0.04789 -2.93408 Item Value Threshold Converged? Maximum Force 0.026991 0.000450 NO RMS Force 0.005638 0.000300 NO Maximum Displacement 0.149176 0.001800 NO RMS Displacement 0.044927 0.001200 NO Predicted change in Energy=-1.518964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535198 1.451964 -0.388129 2 1 0 0.553218 2.446916 0.013373 3 1 0 0.031012 1.335933 -1.305843 4 6 0 1.358939 0.468992 0.116936 5 1 0 1.926968 0.679863 1.005401 6 6 0 1.338046 -0.826806 -0.359505 7 1 0 1.978982 -1.578753 0.058348 8 1 0 0.880577 -1.054390 -1.283998 9 6 0 -1.335160 0.828214 0.329527 10 1 0 -1.968777 1.569577 -0.117885 11 1 0 -0.996714 1.035262 1.325001 12 6 0 -1.322897 -0.467705 -0.144293 13 1 0 -1.848860 -0.689923 -1.056340 14 6 0 -0.513122 -1.439451 0.407874 15 1 0 -0.515040 -2.440914 0.022588 16 1 0 -0.135118 -1.313577 1.402890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073060 0.000000 3 H 1.053502 1.802030 0.000000 4 C 1.378359 2.138246 2.130559 0.000000 5 H 2.115440 2.448220 3.060544 1.075403 0.000000 6 C 2.416232 3.387070 2.698395 1.380770 2.116565 7 H 3.386606 4.270929 3.761782 2.140361 2.449687 8 H 2.683966 3.748263 2.536904 2.124180 3.056782 9 C 2.098174 2.507214 2.190580 2.726244 3.334710 10 H 2.521261 2.673465 2.337732 3.512851 4.150926 11 H 2.335639 2.472938 2.840416 2.707247 2.962494 12 C 2.682741 3.469824 2.536805 2.852699 3.633226 13 H 3.273823 4.093167 2.774935 3.606887 4.514860 14 C 3.176929 4.049266 3.306912 2.689129 3.286726 15 H 4.052923 5.003213 4.040728 3.462406 4.082717 16 H 3.362334 4.067661 3.792722 2.657713 2.895514 6 7 8 9 10 6 C 0.000000 7 H 1.072765 0.000000 8 H 1.056295 1.812000 0.000000 9 C 3.218678 4.104944 3.325229 0.000000 10 H 4.090979 5.052509 4.045224 1.072971 0.000000 11 H 3.428697 4.158396 3.833763 1.071626 1.819977 12 C 2.693676 3.489685 2.549201 1.379877 2.137375 13 H 3.265070 4.084718 2.763058 2.118786 2.449575 14 C 2.095477 2.520348 2.225556 2.413336 3.383726 15 H 2.487020 2.639081 2.361644 3.384377 4.268152 16 H 2.348019 2.519431 2.884125 2.679454 3.740005 11 12 13 14 15 11 H 0.000000 12 C 2.127000 0.000000 13 H 3.061568 1.076033 0.000000 14 C 2.683131 1.380187 2.118941 0.000000 15 H 3.743273 2.138700 2.451353 1.073022 0.000000 16 H 2.503090 2.126051 3.061644 1.071815 1.822214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808566 1.344621 -0.263343 2 1 0 0.963792 2.305200 0.189040 3 1 0 0.378491 1.353792 -1.225017 4 6 0 1.397075 0.212447 0.257919 5 1 0 1.909055 0.286118 1.200756 6 6 0 1.193160 -1.040710 -0.284798 7 1 0 1.651037 -1.909856 0.146200 8 1 0 0.789933 -1.149346 -1.255038 9 6 0 -1.200196 1.041048 0.261112 10 1 0 -1.650035 1.899533 -0.199230 11 1 0 -0.923770 1.148294 1.290903 12 6 0 -1.371875 -0.218267 -0.276210 13 1 0 -1.842442 -0.309792 -1.239557 14 6 0 -0.799421 -1.338586 0.291325 15 1 0 -0.941499 -2.309034 -0.143900 16 1 0 -0.498417 -1.318222 1.319805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6104448 3.9688194 2.4411011 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 231.7444205875 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.002728 0.006466 0.024891 Ang= -2.96 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=4724549. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604082544 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.012445927 -0.003384039 0.013451247 2 1 0.002793706 0.000961948 -0.001387936 3 1 0.012980178 0.005094661 -0.021721438 4 6 0.016418207 0.006513295 -0.011614704 5 1 -0.000790542 -0.000112298 0.000514789 6 6 -0.017058447 -0.001789580 0.013314217 7 1 0.002021835 0.000334312 -0.001562052 8 1 0.013149250 0.001764548 -0.018636986 9 6 0.011670543 -0.002315080 0.005789133 10 1 -0.001079027 0.000095072 0.000745166 11 1 -0.009952161 -0.001670477 0.003502390 12 6 -0.021143024 -0.006231620 0.011557546 13 1 0.002784838 0.000941493 -0.001796249 14 6 0.011925472 0.006194864 0.002346097 15 1 -0.002585018 -0.001101137 0.001989080 16 1 -0.008689884 -0.005295962 0.003509700 ------------------------------------------------------------------- Cartesian Forces: Max 0.021721438 RMS 0.008790959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018395421 RMS 0.003989315 Search for a saddle point. Step number 5 out of a maximum of 82 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 --- -0.09647 0.00982 0.01476 0.01586 0.01656 Eigenvalues --- 0.02167 0.02185 0.02527 0.03123 0.03534 Eigenvalues --- 0.03834 0.03982 0.05312 0.05892 0.06486 Eigenvalues --- 0.08021 0.08922 0.09122 0.09879 0.10467 Eigenvalues --- 0.12120 0.12241 0.14679 0.15162 0.16253 Eigenvalues --- 0.17921 0.20001 0.34083 0.36066 0.37899 Eigenvalues --- 0.38932 0.39111 0.39919 0.40273 0.40298 Eigenvalues --- 0.40372 0.40406 0.40650 0.44915 0.48135 Eigenvalues --- 0.48664 0.54772 Eigenvectors required to have negative eigenvalues: A11 A4 A23 A13 D14 1 -0.29746 0.26376 0.25899 -0.25659 -0.22632 D19 D20 R14 D2 D11 1 -0.19586 -0.18757 0.18328 -0.18201 0.18137 RFO step: Lambda0=2.379297545D-05 Lambda=-2.00986699D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.03940567 RMS(Int)= 0.00227732 Iteration 2 RMS(Cart)= 0.00186432 RMS(Int)= 0.00110539 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00110538 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02779 0.00042 0.00000 0.00124 0.00124 2.02903 R2 1.99083 0.00417 0.00000 0.01378 0.01403 2.00486 R3 2.60472 -0.00046 0.00000 0.00445 0.00444 2.60917 R4 4.13960 0.01840 0.00000 0.18112 0.18102 4.32062 R5 2.03222 -0.00001 0.00000 -0.00065 -0.00065 2.03157 R6 2.60928 0.00139 0.00000 0.00328 0.00303 2.61230 R7 2.02723 0.00037 0.00000 0.00117 0.00117 2.02840 R8 1.99611 0.00333 0.00000 0.01346 0.01319 2.00930 R9 4.20569 0.01503 0.00000 0.14821 0.14832 4.35401 R10 2.02762 0.00039 0.00000 0.00201 0.00201 2.02964 R11 2.02508 -0.00021 0.00000 0.00265 0.00265 2.02773 R12 2.60759 -0.00016 0.00000 0.00565 0.00590 2.61349 R13 2.03341 -0.00003 0.00000 -0.00093 -0.00093 2.03248 R14 2.60818 0.00048 0.00000 0.00539 0.00540 2.61357 R15 2.02772 0.00032 0.00000 0.00211 0.00211 2.02983 R16 2.02544 -0.00043 0.00000 0.00206 0.00206 2.02750 A1 2.02205 0.00021 0.00000 -0.01060 -0.01348 2.00857 A2 2.11075 -0.00030 0.00000 -0.00454 -0.00734 2.10341 A3 2.12547 -0.00103 0.00000 -0.01497 -0.01861 2.10686 A4 1.23838 0.00170 0.00000 -0.11447 -0.11418 1.12420 A5 2.06981 0.00011 0.00000 0.00206 0.00164 2.07145 A6 2.13386 -0.00108 0.00000 -0.01770 -0.01987 2.11399 A7 2.06813 0.00034 0.00000 0.00411 0.00364 2.07177 A8 2.11106 -0.00069 0.00000 -0.00518 -0.00747 2.10359 A9 2.10685 0.00015 0.00000 -0.01753 -0.02173 2.08512 A10 2.03604 -0.00094 0.00000 -0.00905 -0.01141 2.02463 A11 1.20589 0.00146 0.00000 -0.09689 -0.09723 1.10866 A12 1.46746 -0.00133 0.00000 0.00446 0.00437 1.47183 A13 2.03952 0.00647 0.00000 0.07183 0.07161 2.11113 A14 1.52656 0.00142 0.00000 0.00943 0.00975 1.53632 A15 2.02679 -0.00107 0.00000 -0.01259 -0.01407 2.01272 A16 2.10711 -0.00123 0.00000 -0.01028 -0.01114 2.09596 A17 2.09165 -0.00020 0.00000 -0.00883 -0.01087 2.08078 A18 2.07220 0.00055 0.00000 0.00233 0.00181 2.07401 A19 2.12830 -0.00167 0.00000 -0.01522 -0.01692 2.11138 A20 2.07200 0.00056 0.00000 0.00205 0.00144 2.07344 A21 1.51223 -0.00113 0.00000 0.01613 0.01626 1.52849 A22 1.46021 0.00139 0.00000 0.01857 0.01837 1.47858 A23 2.05393 0.00683 0.00000 0.05470 0.05491 2.10884 A24 2.10879 -0.00087 0.00000 -0.01041 -0.01123 2.09756 A25 2.08936 -0.00022 0.00000 -0.00865 -0.01085 2.07852 A26 2.03038 -0.00144 0.00000 -0.01325 -0.01496 2.01542 D1 -1.67485 -0.00439 0.00000 -0.06365 -0.06335 -1.73821 D2 1.70276 0.00086 0.00000 0.07718 0.07644 1.77920 D3 0.13941 0.00294 0.00000 0.07932 0.07895 0.21835 D4 3.11689 -0.00151 0.00000 -0.00270 -0.00296 3.11392 D5 3.03314 -0.00251 0.00000 -0.06947 -0.06934 2.96379 D6 -0.27257 -0.00695 0.00000 -0.15149 -0.15125 -0.42382 D7 2.17752 -0.00074 0.00000 -0.01778 -0.01733 2.16019 D8 0.14697 0.00028 0.00000 -0.01555 -0.01498 0.13200 D9 -1.98942 -0.00204 0.00000 -0.03009 -0.03044 -2.01986 D10 -3.12664 0.00045 0.00000 0.00481 0.00506 -3.12158 D11 0.28095 0.00720 0.00000 0.14784 0.14738 0.42833 D12 -0.14901 -0.00401 0.00000 -0.07732 -0.07704 -0.22605 D13 -3.02461 0.00273 0.00000 0.06572 0.06528 -2.95933 D14 -1.68535 -0.00572 0.00000 -0.08502 -0.08423 -1.76958 D15 1.71124 0.00072 0.00000 0.05145 0.05117 1.76241 D16 2.05204 -0.00003 0.00000 0.00554 0.00504 2.05708 D17 -2.11003 -0.00092 0.00000 -0.01026 -0.01096 -2.12099 D18 -0.07724 -0.00088 0.00000 -0.00798 -0.00861 -0.08585 D19 -1.27089 0.00409 0.00000 0.05058 0.05027 -1.22062 D20 1.71204 0.00002 0.00000 -0.02903 -0.02921 1.68283 D21 0.15295 0.00356 0.00000 0.06289 0.06257 0.21552 D22 3.13587 -0.00051 0.00000 -0.01671 -0.01691 3.11897 D23 2.92260 -0.00442 0.00000 -0.03813 -0.03792 2.88468 D24 -0.37766 -0.00849 0.00000 -0.11773 -0.11740 -0.49506 D25 -1.73094 0.00099 0.00000 0.04419 0.04384 -1.68710 D26 -3.13727 -0.00009 0.00000 0.01080 0.01099 -3.12627 D27 0.36616 0.00829 0.00000 0.11662 0.11605 0.48220 D28 1.25201 -0.00308 0.00000 -0.03538 -0.03558 1.21642 D29 -0.15432 -0.00416 0.00000 -0.06877 -0.06843 -0.22275 D30 -2.93408 0.00422 0.00000 0.03705 0.03662 -2.89746 Item Value Threshold Converged? Maximum Force 0.018395 0.000450 NO RMS Force 0.003989 0.000300 NO Maximum Displacement 0.134411 0.001800 NO RMS Displacement 0.039963 0.001200 NO Predicted change in Energy=-1.118495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512072 1.441641 -0.404897 2 1 0 0.536299 2.443866 -0.020416 3 1 0 0.098727 1.342712 -1.376970 4 6 0 1.356023 0.474776 0.104301 5 1 0 1.886184 0.681050 1.016516 6 6 0 1.312970 -0.827021 -0.358756 7 1 0 1.960851 -1.575202 0.056734 8 1 0 0.940925 -1.022774 -1.335390 9 6 0 -1.307510 0.828869 0.351025 10 1 0 -1.946110 1.572544 -0.087941 11 1 0 -1.021442 1.012494 1.368788 12 6 0 -1.332540 -0.471527 -0.119114 13 1 0 -1.839766 -0.678780 -1.044619 14 6 0 -0.499097 -1.437546 0.414726 15 1 0 -0.519123 -2.440363 0.030367 16 1 0 -0.171211 -1.339536 1.431591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073717 0.000000 3 H 1.060928 1.801180 0.000000 4 C 1.380711 2.136544 2.127973 0.000000 5 H 2.118277 2.450497 3.059669 1.075061 0.000000 6 C 2.406323 3.378815 2.686799 1.382371 2.119959 7 H 3.378373 4.264763 3.746629 2.137870 2.453045 8 H 2.668909 3.729674 2.511284 2.118412 3.054177 9 C 2.063440 2.479076 2.286374 2.698271 3.265641 10 H 2.481987 2.631752 2.428123 3.485131 4.086694 11 H 2.383650 2.530864 2.983791 2.745980 2.947582 12 C 2.672915 3.464364 2.631006 2.858982 3.602538 13 H 3.230569 4.055317 2.820398 3.586611 4.469914 14 C 3.159741 4.040638 3.361161 2.682315 3.246563 15 H 4.040145 4.997218 4.083380 3.466940 4.062169 16 H 3.402133 4.113761 3.892986 2.717696 2.913406 6 7 8 9 10 6 C 0.000000 7 H 1.073385 0.000000 8 H 1.063273 1.812025 0.000000 9 C 3.180043 4.067966 3.365715 0.000000 10 H 4.056213 5.019321 4.077595 1.074037 0.000000 11 H 3.437688 4.160736 3.912259 1.073030 1.814036 12 C 2.680024 3.477851 2.636635 1.382999 2.134401 13 H 3.229881 4.057245 2.816935 2.122293 2.448470 14 C 2.062669 2.489669 2.304041 2.407120 3.377450 15 H 2.472014 2.626684 2.450835 3.378202 4.260717 16 H 2.381346 2.547834 2.998894 2.675963 3.733559 11 12 13 14 15 11 H 0.000000 12 C 2.124371 0.000000 13 H 3.058529 1.075543 0.000000 14 C 2.680629 1.383042 2.121982 0.000000 15 H 3.737099 2.135487 2.450075 1.074139 0.000000 16 H 2.501776 2.122926 3.058152 1.072907 1.815569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889923 1.279025 -0.262351 2 1 0 1.115677 2.230037 0.182035 3 1 0 0.579342 1.318638 -1.276027 4 6 0 1.405862 0.115211 0.272166 5 1 0 1.862152 0.152047 1.244893 6 6 0 1.097307 -1.118332 -0.270157 7 1 0 1.489095 -2.018309 0.164238 8 1 0 0.803177 -1.182613 -1.289914 9 6 0 -1.098845 1.118725 0.263853 10 1 0 -1.480116 2.012774 -0.193165 11 1 0 -0.895167 1.191533 1.314857 12 6 0 -1.388896 -0.117760 -0.283560 13 1 0 -1.821828 -0.160872 -1.267177 14 6 0 -0.885692 -1.278915 0.274392 15 1 0 -1.107562 -2.231558 -0.169476 16 1 0 -0.662727 -1.299405 1.323676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141128 4.0045079 2.4660182 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 232.0030235100 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999317 -0.001605 0.005893 0.036449 Ang= -4.24 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) = -231.614663456 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 -0.010130140 -0.000911616 0.009084614 2 1 0.002110517 0.000817936 -0.000648671 3 1 0.007674888 0.002824762 -0.012470192 4 6 0.010729457 0.003581381 -0.006014017 5 1 -0.000408466 -0.000027541 0.000449934 6 6 -0.011205958 -0.001541687 0.007450849 7 1 0.001485357 0.000009463 -0.001078163 8 1 0.008246237 -0.000058501 -0.010140779 9 6 0.006650670 -0.000593903 0.001973695 10 1 -0.001181068 0.000007827 0.000829509 11 1 -0.004535096 -0.000116048 0.001092186 12 6 -0.012628650 -0.004008394 0.007346936 13 1 0.002000825 0.000705429 -0.001355846 14 6 0.006598963 0.003269184 0.000777727 15 1 -0.001475837 -0.000709160 0.001267962 16 1 -0.003931701 -0.003249134 0.001434257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012628650 RMS 0.005266791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008747594 RMS 0.002137163 Search for a saddle point. Step number 6 out of a maximum of 82 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 --- -0.09587 0.00981 0.01513 0.01630 0.02015 Eigenvalues --- 0.02142 0.02287 0.02513 0.03122 0.03505 Eigenvalues --- 0.03805 0.03940 0.05284 0.05804 0.06520 Eigenvalues --- 0.07980 0.08898 0.09102 0.09703 0.10341 Eigenvalues --- 0.11735 0.11914 0.14520 0.14912 0.16038 Eigenvalues --- 0.17856 0.19690 0.33929 0.35963 0.37908 Eigenvalues --- 0.38928 0.39106 0.39918 0.40270 0.40296 Eigenvalues --- 0.40369 0.40405 0.40693 0.44905 0.48082 Eigenvalues --- 0.48607 0.54964 Eigenvectors required to have negative eigenvalues: A11 A23 A4 A13 D14 1 0.29479 -0.25929 -0.25683 0.25428 0.22953 D19 D20 D11 R14 D2 1 0.19276 0.18708 -0.18436 -0.18412 0.18001 RFO step: Lambda0=1.543275321D-05 Lambda=-7.93809114D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.03747585 RMS(Int)= 0.00272815 Iteration 2 RMS(Cart)= 0.00226626 RMS(Int)= 0.00141649 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00141646 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 0.00058 0.00000 0.00265 0.00265 2.03168 R2 2.00486 0.00380 0.00000 0.02014 0.02037 2.02524 R3 2.60917 0.00183 0.00000 0.01284 0.01294 2.62211 R4 4.32062 0.00875 0.00000 0.17402 0.17378 4.49440 R5 2.03157 0.00018 0.00000 0.00036 0.00036 2.03193 R6 2.61230 0.00254 0.00000 0.00820 0.00817 2.62047 R7 2.02840 0.00047 0.00000 0.00319 0.00319 2.03159 R8 2.00930 0.00231 0.00000 0.01572 0.01550 2.02480 R9 4.35401 0.00762 0.00000 0.15246 0.15270 4.50671 R10 2.02964 0.00037 0.00000 0.00303 0.00303 2.03267 R11 2.02773 -0.00019 0.00000 0.00168 0.00168 2.02941 R12 2.61349 0.00106 0.00000 0.00891 0.00894 2.62243 R13 2.03248 0.00009 0.00000 -0.00010 -0.00010 2.03238 R14 2.61357 0.00116 0.00000 0.00602 0.00592 2.61949 R15 2.02983 0.00024 0.00000 0.00281 0.00281 2.03264 R16 2.02750 -0.00014 0.00000 0.00173 0.00173 2.02923 A1 2.00857 0.00049 0.00000 -0.01701 -0.02191 1.98666 A2 2.10341 -0.00018 0.00000 -0.01739 -0.02200 2.08141 A3 2.10686 -0.00162 0.00000 -0.02593 -0.03122 2.07563 A4 1.12420 -0.00066 0.00000 -0.12161 -0.12189 1.00231 A5 2.07145 -0.00023 0.00000 -0.00552 -0.00630 2.06515 A6 2.11399 -0.00024 0.00000 -0.00942 -0.01141 2.10258 A7 2.07177 -0.00010 0.00000 -0.00425 -0.00509 2.06668 A8 2.10359 -0.00052 0.00000 -0.01745 -0.02030 2.08329 A9 2.08512 0.00029 0.00000 -0.00878 -0.01327 2.07185 A10 2.02463 -0.00110 0.00000 -0.02610 -0.02882 1.99581 A11 1.10866 -0.00071 0.00000 -0.09834 -0.09804 1.01062 A12 1.47183 -0.00019 0.00000 0.01215 0.01252 1.48434 A13 2.11113 0.00204 0.00000 0.04491 0.04454 2.15567 A14 1.53632 0.00156 0.00000 0.02760 0.02772 1.56404 A15 2.01272 -0.00083 0.00000 -0.01829 -0.01967 1.99305 A16 2.09596 -0.00065 0.00000 -0.01679 -0.01774 2.07823 A17 2.08078 -0.00019 0.00000 -0.00603 -0.00818 2.07260 A18 2.07401 -0.00008 0.00000 -0.00604 -0.00673 2.06728 A19 2.11138 -0.00044 0.00000 -0.00788 -0.01002 2.10135 A20 2.07344 0.00000 0.00000 -0.00476 -0.00562 2.06782 A21 1.52849 0.00001 0.00000 0.03113 0.03128 1.55977 A22 1.47858 0.00079 0.00000 0.01211 0.01212 1.49070 A23 2.10884 0.00285 0.00000 0.03763 0.03752 2.14637 A24 2.09756 -0.00043 0.00000 -0.01524 -0.01598 2.08158 A25 2.07852 -0.00013 0.00000 -0.00316 -0.00529 2.07322 A26 2.01542 -0.00112 0.00000 -0.02040 -0.02155 1.99387 D1 -1.73821 -0.00291 0.00000 -0.08404 -0.08329 -1.82150 D2 1.77920 0.00074 0.00000 0.08820 0.08722 1.86643 D3 0.21835 0.00196 0.00000 0.09500 0.09402 0.31237 D4 3.11392 -0.00072 0.00000 0.00511 0.00448 3.11840 D5 2.96379 -0.00176 0.00000 -0.08663 -0.08593 2.87786 D6 -0.42382 -0.00445 0.00000 -0.17652 -0.17547 -0.59929 D7 2.16019 -0.00012 0.00000 0.00749 0.00774 2.16793 D8 0.13200 0.00060 0.00000 0.01327 0.01401 0.14601 D9 -2.01986 -0.00098 0.00000 -0.01440 -0.01440 -2.03426 D10 -3.12158 0.00033 0.00000 0.00897 0.00905 -3.11253 D11 0.42833 0.00428 0.00000 0.16087 0.16014 0.58848 D12 -0.22605 -0.00237 0.00000 -0.08111 -0.08073 -0.30679 D13 -2.95933 0.00158 0.00000 0.07079 0.07036 -2.88897 D14 -1.76958 -0.00288 0.00000 -0.08119 -0.08071 -1.85029 D15 1.76241 0.00078 0.00000 0.06229 0.06138 1.82379 D16 2.05708 -0.00020 0.00000 -0.01540 -0.01574 2.04134 D17 -2.12099 -0.00072 0.00000 -0.03617 -0.03642 -2.15741 D18 -0.08585 -0.00100 0.00000 -0.04538 -0.04637 -0.13222 D19 -1.22062 0.00165 0.00000 0.04866 0.04843 -1.17218 D20 1.68283 -0.00089 0.00000 -0.04185 -0.04188 1.64095 D21 0.21552 0.00242 0.00000 0.08094 0.08036 0.29588 D22 3.11897 -0.00012 0.00000 -0.00957 -0.00995 3.10901 D23 2.88468 -0.00175 0.00000 -0.02114 -0.02093 2.86375 D24 -0.49506 -0.00429 0.00000 -0.11165 -0.11124 -0.60631 D25 -1.68710 0.00103 0.00000 0.04999 0.04940 -1.63770 D26 -3.12627 0.00005 0.00000 0.01565 0.01583 -3.11044 D27 0.48220 0.00439 0.00000 0.11381 0.11334 0.59554 D28 1.21642 -0.00152 0.00000 -0.04066 -0.04109 1.17534 D29 -0.22275 -0.00250 0.00000 -0.07501 -0.07465 -0.29740 D30 -2.89746 0.00184 0.00000 0.02316 0.02285 -2.87461 Item Value Threshold Converged? Maximum Force 0.008748 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.137918 0.001800 NO RMS Displacement 0.038093 0.001200 NO Predicted change in Energy=-4.963066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476197 1.434284 -0.413741 2 1 0 0.527039 2.439678 -0.036284 3 1 0 0.170258 1.371673 -1.438943 4 6 0 1.347857 0.477385 0.086136 5 1 0 1.841074 0.675207 1.020893 6 6 0 1.285948 -0.833162 -0.362817 7 1 0 1.951813 -1.565911 0.056089 8 1 0 1.013908 -1.015409 -1.383034 9 6 0 -1.282458 0.834291 0.365857 10 1 0 -1.938865 1.568773 -0.066194 11 1 0 -1.039110 1.013426 1.396389 12 6 0 -1.345271 -0.475904 -0.087175 13 1 0 -1.832836 -0.670583 -1.025821 14 6 0 -0.485751 -1.436404 0.422867 15 1 0 -0.530654 -2.439822 0.038014 16 1 0 -0.191896 -1.372320 1.453708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075117 0.000000 3 H 1.071708 1.798716 0.000000 4 C 1.387561 2.130569 2.124231 0.000000 5 H 2.120675 2.440834 3.054094 1.075252 0.000000 6 C 2.408236 3.375507 2.695201 1.386695 2.120848 7 H 3.376292 4.252441 3.746793 2.130897 2.442482 8 H 2.688802 3.740107 2.532397 2.120947 3.053072 9 C 2.015101 2.452196 2.378333 2.669117 3.195440 10 H 2.443645 2.615350 2.524221 3.466537 4.033381 11 H 2.397884 2.557258 3.103228 2.775197 2.924184 12 C 2.659550 3.465365 2.745478 2.862121 3.564501 13 H 3.183824 4.027643 2.890305 3.559647 4.415631 14 C 3.141036 4.032441 3.432489 2.671721 3.198539 15 H 4.028216 4.993371 4.147309 3.470045 4.036650 16 H 3.436675 4.155511 4.003509 2.768122 2.917646 6 7 8 9 10 6 C 0.000000 7 H 1.075072 0.000000 8 H 1.071476 1.803827 0.000000 9 C 3.147709 4.039484 3.428310 0.000000 10 H 4.031959 4.997856 4.138953 1.075640 0.000000 11 H 3.451172 4.170732 4.007025 1.073920 1.804749 12 C 2.669630 3.475543 2.745185 1.387730 2.129201 13 H 3.192619 4.036794 2.889716 2.122340 2.438614 14 C 2.029807 2.468403 2.384846 2.407083 3.373694 15 H 2.458060 2.631859 2.536533 3.375278 4.250029 16 H 2.403014 2.566379 3.102974 2.691073 3.743264 11 12 13 14 15 11 H 0.000000 12 C 2.124336 0.000000 13 H 3.054994 1.075488 0.000000 14 C 2.693626 1.386174 2.121277 0.000000 15 H 3.745482 2.129847 2.440826 1.075627 0.000000 16 H 2.532359 2.123241 3.055025 1.073820 1.805133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936395 1.230686 -0.256370 2 1 0 1.232883 2.162185 0.191156 3 1 0 0.769818 1.291785 -1.313289 4 6 0 1.404861 0.040491 0.281497 5 1 0 1.801137 0.053384 1.280980 6 6 0 1.016579 -1.176214 -0.258681 7 1 0 1.368816 -2.088082 0.188761 8 1 0 0.845583 -1.239478 -1.314531 9 6 0 -1.010918 1.175256 0.258929 10 1 0 -1.351897 2.086239 -0.200249 11 1 0 -0.869365 1.244036 1.321255 12 6 0 -1.399385 -0.040729 -0.285374 13 1 0 -1.788850 -0.052251 -1.287801 14 6 0 -0.944859 -1.230920 0.260822 15 1 0 -1.234130 -2.162152 -0.193163 16 1 0 -0.790029 -1.287080 1.321937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012136 4.0526009 2.4853579 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 232.1624347002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.000607 0.005847 0.027786 Ang= -3.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619162235 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002955221 0.000990920 0.001947988 2 1 0.000368187 0.000499030 0.000331858 3 1 0.000546306 0.000338578 -0.002111180 4 6 0.004246061 -0.000767601 -0.000700261 5 1 0.000131996 -0.000023709 0.000324252 6 6 -0.000110489 0.001825435 0.001894107 7 1 0.000063207 -0.000402016 0.000140907 8 1 0.000818887 -0.000860573 -0.001930964 9 6 0.001804104 0.002087371 -0.001690104 10 1 -0.000705422 0.000003198 0.000693931 11 1 -0.000110714 0.000572616 0.000108254 12 6 -0.003910208 -0.003365404 0.001891290 13 1 0.000529023 0.000158498 -0.000458802 14 6 -0.000923333 -0.000334329 -0.000813748 15 1 -0.000190711 -0.000176922 0.000332437 16 1 0.000398328 -0.000545093 0.000040036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246061 RMS 0.001407816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508424 RMS 0.000959810 Search for a saddle point. Step number 7 out of a maximum of 82 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 --- -0.09517 0.00977 0.01543 0.01620 0.02090 Eigenvalues --- 0.02116 0.02336 0.02509 0.03149 0.03467 Eigenvalues --- 0.03777 0.03889 0.05236 0.05652 0.06751 Eigenvalues --- 0.07978 0.08860 0.09064 0.09407 0.10164 Eigenvalues --- 0.11246 0.11391 0.14282 0.14522 0.15728 Eigenvalues --- 0.17755 0.19209 0.33704 0.35842 0.37887 Eigenvalues --- 0.38918 0.39099 0.39917 0.40264 0.40293 Eigenvalues --- 0.40366 0.40402 0.40718 0.44881 0.48039 Eigenvalues --- 0.48569 0.55074 Eigenvectors required to have negative eigenvalues: A11 A4 A23 A13 D14 1 0.28086 -0.25723 -0.25589 0.25573 0.22673 D19 D2 D20 R14 D25 1 0.19421 0.18493 0.18425 -0.18391 0.18118 RFO step: Lambda0=3.720110619D-05 Lambda=-5.51796297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01656987 RMS(Int)= 0.00018034 Iteration 2 RMS(Cart)= 0.00018941 RMS(Int)= 0.00009978 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03168 0.00060 0.00000 0.00157 0.00157 2.03325 R2 2.02524 0.00243 0.00000 0.00804 0.00803 2.03327 R3 2.62211 0.00293 0.00000 0.00350 0.00351 2.62562 R4 4.49440 0.00056 0.00000 0.00343 0.00344 4.49784 R5 2.03193 0.00034 0.00000 0.00078 0.00078 2.03271 R6 2.62047 0.00044 0.00000 0.00292 0.00294 2.62341 R7 2.03159 0.00037 0.00000 0.00136 0.00136 2.03296 R8 2.02480 0.00214 0.00000 0.00393 0.00394 2.02873 R9 4.50671 0.00176 0.00000 0.02941 0.02940 4.53610 R10 2.03267 0.00015 0.00000 0.00073 0.00073 2.03340 R11 2.02941 0.00017 0.00000 0.00063 0.00063 2.03004 R12 2.62243 0.00285 0.00000 0.00479 0.00477 2.62720 R13 2.03238 0.00013 0.00000 0.00022 0.00022 2.03259 R14 2.61949 0.00047 0.00000 0.00480 0.00479 2.62428 R15 2.03264 0.00005 0.00000 0.00040 0.00040 2.03304 R16 2.02923 0.00011 0.00000 0.00063 0.00063 2.02986 A1 1.98666 0.00023 0.00000 0.00100 0.00096 1.98763 A2 2.08141 -0.00021 0.00000 -0.00088 -0.00094 2.08048 A3 2.07563 -0.00058 0.00000 -0.01313 -0.01339 2.06225 A4 1.00231 0.00246 0.00000 0.00674 0.00666 1.00897 A5 2.06515 0.00015 0.00000 0.00090 0.00081 2.06595 A6 2.10258 -0.00033 0.00000 -0.00796 -0.00821 2.09438 A7 2.06668 -0.00008 0.00000 -0.00171 -0.00178 2.06490 A8 2.08329 -0.00016 0.00000 -0.00405 -0.00409 2.07919 A9 2.07185 0.00061 0.00000 0.00047 0.00020 2.07206 A10 1.99581 -0.00050 0.00000 -0.00937 -0.00941 1.98641 A11 1.01062 0.00351 0.00000 -0.00860 -0.00851 1.00211 A12 1.48434 0.00040 0.00000 0.01889 0.01894 1.50329 A13 2.15567 -0.00080 0.00000 -0.02003 -0.02006 2.13561 A14 1.56404 0.00106 0.00000 0.02320 0.02333 1.58737 A15 1.99305 -0.00040 0.00000 -0.00601 -0.00603 1.98703 A16 2.07823 -0.00012 0.00000 -0.00309 -0.00330 2.07493 A17 2.07260 0.00012 0.00000 -0.00331 -0.00339 2.06922 A18 2.06728 -0.00011 0.00000 -0.00502 -0.00515 2.06214 A19 2.10135 -0.00022 0.00000 -0.00267 -0.00303 2.09833 A20 2.06782 0.00007 0.00000 -0.00303 -0.00318 2.06464 A21 1.55977 0.00048 0.00000 0.01659 0.01662 1.57638 A22 1.49070 0.00065 0.00000 0.00867 0.00870 1.49940 A23 2.14637 -0.00099 0.00000 -0.00840 -0.00841 2.13796 A24 2.08158 0.00009 0.00000 -0.00329 -0.00335 2.07823 A25 2.07322 0.00021 0.00000 -0.00068 -0.00075 2.07247 A26 1.99387 -0.00037 0.00000 -0.00578 -0.00582 1.98806 D1 -1.82150 -0.00052 0.00000 -0.00491 -0.00486 -1.82636 D2 1.86643 0.00051 0.00000 0.01824 0.01823 1.88466 D3 0.31237 0.00040 0.00000 0.01589 0.01588 0.32825 D4 3.11840 -0.00050 0.00000 -0.01357 -0.01355 3.10485 D5 2.87786 -0.00055 0.00000 -0.00823 -0.00817 2.86969 D6 -0.59929 -0.00146 0.00000 -0.03769 -0.03760 -0.63689 D7 2.16793 -0.00005 0.00000 0.01039 0.01020 2.17813 D8 0.14601 0.00034 0.00000 0.00912 0.00917 0.15518 D9 -2.03426 -0.00030 0.00000 0.00383 0.00419 -2.03007 D10 -3.11253 0.00061 0.00000 0.02012 0.02008 -3.09245 D11 0.58848 0.00085 0.00000 0.04809 0.04807 0.63654 D12 -0.30679 -0.00025 0.00000 -0.00887 -0.00884 -0.31563 D13 -2.88897 -0.00001 0.00000 0.01909 0.01914 -2.86983 D14 -1.85029 -0.00028 0.00000 -0.02536 -0.02533 -1.87562 D15 1.82379 -0.00014 0.00000 -0.00019 -0.00022 1.82357 D16 2.04134 -0.00021 0.00000 0.00636 0.00617 2.04751 D17 -2.15741 -0.00021 0.00000 0.00092 0.00094 -2.15647 D18 -0.13222 -0.00043 0.00000 -0.00208 -0.00212 -0.13434 D19 -1.17218 -0.00002 0.00000 -0.00356 -0.00355 -1.17573 D20 1.64095 -0.00090 0.00000 -0.04061 -0.04056 1.60039 D21 0.29588 0.00104 0.00000 0.03127 0.03122 0.32710 D22 3.10901 0.00015 0.00000 -0.00578 -0.00578 3.10323 D23 2.86375 0.00017 0.00000 0.00610 0.00608 2.86982 D24 -0.60631 -0.00072 0.00000 -0.03095 -0.03093 -0.63724 D25 -1.63770 0.00149 0.00000 0.03216 0.03210 -1.60560 D26 -3.11044 0.00048 0.00000 0.01262 0.01264 -3.09780 D27 0.59554 0.00071 0.00000 0.03310 0.03308 0.62863 D28 1.17534 0.00057 0.00000 -0.00527 -0.00532 1.17002 D29 -0.29740 -0.00044 0.00000 -0.02481 -0.02478 -0.32219 D30 -2.87461 -0.00021 0.00000 -0.00433 -0.00434 -2.87895 Item Value Threshold Converged? Maximum Force 0.003508 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.053666 0.001800 NO RMS Displacement 0.016572 0.001200 NO Predicted change in Energy=-2.618768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484054 1.437789 -0.400071 2 1 0 0.538308 2.443023 -0.020299 3 1 0 0.183641 1.377400 -1.431474 4 6 0 1.370338 0.482353 0.081721 5 1 0 1.869473 0.672859 1.015329 6 6 0 1.286655 -0.829605 -0.364374 7 1 0 1.949834 -1.567482 0.051635 8 1 0 1.026116 -1.010104 -1.390078 9 6 0 -1.294062 0.833916 0.353507 10 1 0 -1.962431 1.559882 -0.075556 11 1 0 -1.048153 1.024265 1.381764 12 6 0 -1.368249 -0.485313 -0.078859 13 1 0 -1.854169 -0.685189 -1.017397 14 6 0 -0.488747 -1.435846 0.422617 15 1 0 -0.535809 -2.442247 0.045292 16 1 0 -0.189547 -1.370501 1.452188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075948 0.000000 3 H 1.075959 1.803540 0.000000 4 C 1.389418 2.132348 2.121113 0.000000 5 H 2.123172 2.444997 3.053728 1.075663 0.000000 6 C 2.405518 3.374686 2.688162 1.388250 2.121474 7 H 3.374049 4.252262 3.740506 2.130386 2.440142 8 H 2.695575 3.746777 2.532124 2.124173 3.054439 9 C 2.023423 2.467091 2.380155 2.701202 3.236031 10 H 2.470933 2.652676 2.545082 3.506160 4.081706 11 H 2.386126 2.548630 3.091331 2.798728 2.961469 12 C 2.689336 3.494788 2.776262 2.908956 3.608525 13 H 3.217984 4.062495 2.928892 3.601203 4.454411 14 C 3.143395 4.036910 3.435711 2.692934 3.218562 15 H 4.036478 5.002389 4.157902 3.491133 4.053423 16 H 3.430903 4.152223 4.000717 2.782892 2.933552 6 7 8 9 10 6 C 0.000000 7 H 1.075794 0.000000 8 H 1.073559 1.800683 0.000000 9 C 3.153213 4.047308 3.438564 0.000000 10 H 4.043466 5.010229 4.155022 1.076029 0.000000 11 H 3.455019 4.180230 4.015514 1.074251 1.801824 12 C 2.692317 3.492534 2.779872 1.390256 2.129762 13 H 3.211241 4.048667 2.922414 2.121504 2.437033 14 C 2.034437 2.470148 2.400402 2.409383 3.375545 15 H 2.467755 2.635085 2.559479 3.376861 4.250517 16 H 2.402423 2.564625 3.112266 2.699353 3.750235 11 12 13 14 15 11 H 0.000000 12 C 2.124784 0.000000 13 H 3.054156 1.075603 0.000000 14 C 2.699082 1.388709 2.121674 0.000000 15 H 3.750381 2.130249 2.440212 1.075840 0.000000 16 H 2.545009 2.125324 3.056055 1.074155 1.802191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932431 1.238177 -0.247397 2 1 0 1.226195 2.171290 0.200561 3 1 0 0.767306 1.297484 -1.308955 4 6 0 1.429702 0.049927 0.273434 5 1 0 1.833987 0.058359 1.270195 6 6 0 1.027520 -1.165406 -0.263644 7 1 0 1.385550 -2.077933 0.179574 8 1 0 0.864423 -1.232740 -1.322604 9 6 0 -1.028131 1.170160 0.248394 10 1 0 -1.392814 2.073210 -0.209149 11 1 0 -0.876363 1.251175 1.308780 12 6 0 -1.425260 -0.055304 -0.274424 13 1 0 -1.819100 -0.076475 -1.275105 14 6 0 -0.935601 -1.237386 0.265420 15 1 0 -1.223216 -2.173817 -0.179333 16 1 0 -0.769937 -1.291553 1.325340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115621 3.9819978 2.4553125 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 231.3911828951 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000374 -0.001930 -0.004062 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=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) = -231.619104993 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.002329226 0.001079235 -0.004529189 2 1 -0.000350874 -0.000117693 0.000182305 3 1 0.000621092 0.001209263 0.000867317 4 6 -0.003855030 -0.002202998 0.002575010 5 1 0.000087989 0.000018849 0.000115618 6 6 0.001297032 -0.000307668 -0.000485022 7 1 -0.000071201 -0.000182796 0.000190456 8 1 -0.000556376 -0.000432246 -0.000242661 9 6 0.001331750 0.000694757 0.002258842 10 1 0.000725421 0.000454932 -0.000239327 11 1 -0.000486629 0.000195542 0.000219947 12 6 0.004203272 0.000507847 -0.001050225 13 1 -0.000249648 -0.000316776 -0.000053895 14 6 -0.001021725 -0.000462858 0.000416880 15 1 0.000202529 -0.000073143 -0.000059117 16 1 0.000451623 -0.000064247 -0.000166936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004529189 RMS 0.001356060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009083908 RMS 0.001643836 Search for a saddle point. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09238 -0.00992 0.00982 0.01637 0.01905 Eigenvalues --- 0.02114 0.02284 0.02516 0.03160 0.03461 Eigenvalues --- 0.03781 0.03884 0.05141 0.05718 0.07503 Eigenvalues --- 0.08854 0.09030 0.09300 0.09821 0.10154 Eigenvalues --- 0.11174 0.11293 0.14224 0.14345 0.15697 Eigenvalues --- 0.17945 0.19098 0.33642 0.35869 0.38426 Eigenvalues --- 0.38925 0.39097 0.39916 0.40263 0.40291 Eigenvalues --- 0.40365 0.40409 0.40748 0.45684 0.48327 Eigenvalues --- 0.51599 0.55324 Eigenvectors required to have negative eigenvalues: A23 A4 A11 A13 D25 1 0.26319 0.26291 -0.26047 -0.24267 -0.21882 D2 D6 D19 D14 D5 1 -0.21110 0.19746 -0.19635 -0.19411 0.18861 RFO step: Lambda0=6.711980500D-05 Lambda=-1.03153283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.07381365 RMS(Int)= 0.00406557 Iteration 2 RMS(Cart)= 0.00511954 RMS(Int)= 0.00153556 Iteration 3 RMS(Cart)= 0.00002043 RMS(Int)= 0.00153550 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00153550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00006 0.00000 0.00399 0.00399 2.03724 R2 2.03327 -0.00313 0.00000 0.00946 0.01037 2.04364 R3 2.62562 0.00184 0.00000 0.00993 0.01181 2.63743 R4 4.49784 -0.00104 0.00000 0.11359 0.11297 4.61081 R5 2.03271 0.00014 0.00000 0.00243 0.00243 2.03514 R6 2.62341 0.00025 0.00000 0.02092 0.02226 2.64567 R7 2.03296 0.00016 0.00000 0.00426 0.00426 2.03722 R8 2.02873 -0.00026 0.00000 0.00771 0.00721 2.03594 R9 4.53610 -0.00137 0.00000 0.11616 0.11660 4.65270 R10 2.03340 -0.00005 0.00000 0.00325 0.00325 2.03665 R11 2.03004 0.00013 0.00000 -0.00033 -0.00033 2.02971 R12 2.62720 0.00122 0.00000 -0.00124 -0.00265 2.62455 R13 2.03259 0.00022 0.00000 0.00338 0.00338 2.03598 R14 2.62428 -0.00068 0.00000 0.01195 0.01011 2.63439 R15 2.03304 0.00008 0.00000 0.00262 0.00262 2.03567 R16 2.02986 -0.00004 0.00000 0.00061 0.00061 2.03047 A1 1.98763 -0.00028 0.00000 -0.02025 -0.01975 1.96787 A2 2.08048 -0.00013 0.00000 -0.03126 -0.03249 2.04798 A3 2.06225 0.00108 0.00000 0.01782 0.01608 2.07833 A4 1.00897 -0.00908 0.00000 -0.12073 -0.12035 0.88863 A5 2.06595 -0.00044 0.00000 -0.01448 -0.01603 2.04993 A6 2.09438 0.00166 0.00000 0.01940 0.02193 2.11631 A7 2.06490 -0.00074 0.00000 -0.02430 -0.02586 2.03904 A8 2.07919 0.00053 0.00000 -0.03093 -0.03264 2.04655 A9 2.07206 -0.00061 0.00000 0.00731 0.00178 2.07384 A10 1.98641 0.00080 0.00000 -0.03480 -0.03454 1.95187 A11 1.00211 -0.00755 0.00000 -0.16969 -0.16814 0.83397 A12 1.50329 -0.00131 0.00000 -0.01266 -0.01183 1.49145 A13 2.13561 0.00121 0.00000 0.00137 -0.00082 2.13479 A14 1.58737 -0.00024 0.00000 0.06376 0.06401 1.65138 A15 1.98703 -0.00024 0.00000 -0.02821 -0.02861 1.95842 A16 2.07493 0.00047 0.00000 -0.01803 -0.01843 2.05650 A17 2.06922 0.00000 0.00000 0.01066 0.00925 2.07847 A18 2.06214 -0.00031 0.00000 -0.02342 -0.02341 2.03872 A19 2.09833 0.00111 0.00000 0.01587 0.01227 2.11060 A20 2.06464 -0.00050 0.00000 -0.02409 -0.02477 2.03987 A21 1.57638 -0.00016 0.00000 0.03419 0.03360 1.60998 A22 1.49940 -0.00007 0.00000 -0.00291 -0.00309 1.49631 A23 2.13796 -0.00008 0.00000 0.05823 0.05835 2.19631 A24 2.07823 0.00089 0.00000 -0.01765 -0.01832 2.05991 A25 2.07247 -0.00043 0.00000 -0.00535 -0.00842 2.06404 A26 1.98806 -0.00010 0.00000 -0.03097 -0.03205 1.95601 D1 -1.82636 0.00026 0.00000 -0.04381 -0.04124 -1.86760 D2 1.88466 -0.00082 0.00000 0.02356 0.02769 1.91235 D3 0.32825 -0.00095 0.00000 0.02229 0.02245 0.35070 D4 3.10485 0.00033 0.00000 -0.04159 -0.03948 3.06537 D5 2.86969 0.00017 0.00000 -0.04391 -0.04439 2.82530 D6 -0.63689 0.00145 0.00000 -0.10779 -0.10632 -0.74321 D7 2.17813 -0.00033 0.00000 0.08459 0.08447 2.26260 D8 0.15518 0.00056 0.00000 0.12680 0.12688 0.28206 D9 -2.03007 0.00019 0.00000 0.06240 0.06211 -1.96796 D10 -3.09245 -0.00082 0.00000 0.02828 0.02600 -3.06645 D11 0.63654 -0.00240 0.00000 0.14636 0.14447 0.78101 D12 -0.31563 0.00052 0.00000 -0.03355 -0.03362 -0.34924 D13 -2.86983 -0.00106 0.00000 0.08454 0.08485 -2.78497 D14 -1.87562 0.00104 0.00000 -0.09983 -0.10366 -1.97927 D15 1.82357 -0.00040 0.00000 0.01195 0.00904 1.83261 D16 2.04751 -0.00160 0.00000 -0.04753 -0.04729 2.00023 D17 -2.15647 -0.00069 0.00000 -0.06783 -0.06801 -2.22447 D18 -0.13434 -0.00089 0.00000 -0.09384 -0.09589 -0.23023 D19 -1.17573 0.00108 0.00000 0.06632 0.06623 -1.10950 D20 1.60039 0.00192 0.00000 -0.03459 -0.03456 1.56584 D21 0.32710 -0.00056 0.00000 0.08742 0.08689 0.41399 D22 3.10323 0.00027 0.00000 -0.01349 -0.01390 3.08933 D23 2.86982 -0.00022 0.00000 0.01485 0.01407 2.88389 D24 -0.63724 0.00061 0.00000 -0.08605 -0.08672 -0.72396 D25 -1.60560 -0.00050 0.00000 0.03120 0.02990 -1.57569 D26 -3.09780 -0.00029 0.00000 0.01481 0.01485 -3.08295 D27 0.62863 -0.00091 0.00000 0.12391 0.12292 0.75155 D28 1.17002 0.00037 0.00000 -0.06969 -0.07066 1.09935 D29 -0.32219 0.00058 0.00000 -0.08609 -0.08571 -0.40790 D30 -2.87895 -0.00003 0.00000 0.02302 0.02236 -2.85659 Item Value Threshold Converged? Maximum Force 0.009084 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.277879 0.001800 NO RMS Displacement 0.075498 0.001200 NO Predicted change in Energy=-2.343620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437695 1.450283 -0.427263 2 1 0 0.509401 2.428636 0.019841 3 1 0 0.226585 1.489294 -1.487188 4 6 0 1.292444 0.459479 0.058125 5 1 0 1.722426 0.609184 1.034096 6 6 0 1.207498 -0.861048 -0.399126 7 1 0 1.850228 -1.588339 0.070058 8 1 0 1.106258 -1.038944 -1.456875 9 6 0 -1.243879 0.849376 0.351705 10 1 0 -1.945269 1.544047 -0.080764 11 1 0 -1.018662 1.084155 1.375326 12 6 0 -1.330001 -0.482547 -0.032320 13 1 0 -1.790527 -0.684772 -0.985105 14 6 0 -0.416754 -1.424568 0.438825 15 1 0 -0.493220 -2.433106 0.068119 16 1 0 -0.146971 -1.395930 1.478490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078062 0.000000 3 H 1.081448 1.798190 0.000000 4 C 1.395668 2.119481 2.141160 0.000000 5 H 2.119800 2.410507 3.060883 1.076947 0.000000 6 C 2.436317 3.388937 2.769508 1.400031 2.116804 7 H 3.387595 4.235142 3.812225 2.122457 2.403084 8 H 2.775487 3.815893 2.677075 2.138963 3.049742 9 C 1.948222 2.382895 2.439936 2.582856 3.053246 10 H 2.409848 2.611134 2.588045 3.417362 3.945740 11 H 2.346135 2.445392 3.147819 2.732481 2.802784 12 C 2.648879 3.443996 2.903060 2.787977 3.412687 13 H 3.136019 3.999111 3.007888 3.449978 4.253508 14 C 3.121692 3.985034 3.551620 2.572144 3.011078 15 H 4.024018 4.964284 4.280458 3.399375 3.885580 16 H 3.474860 4.145574 4.154432 2.744429 2.777159 6 7 8 9 10 6 C 0.000000 7 H 1.078048 0.000000 8 H 1.077372 1.785175 0.000000 9 C 3.081971 3.949085 3.515659 0.000000 10 H 3.978163 4.923453 4.228161 1.077750 0.000000 11 H 3.447939 4.132370 4.128462 1.074078 1.786141 12 C 2.591662 3.368548 2.876508 1.388852 2.118487 13 H 3.059836 3.896780 2.956242 2.107011 2.410272 14 C 1.912567 2.302611 2.462104 2.421269 3.379202 15 H 2.362653 2.491061 2.612973 3.379141 4.236551 16 H 2.376158 2.451429 3.211603 2.741213 3.782673 11 12 13 14 15 11 H 0.000000 12 C 2.129074 0.000000 13 H 3.049018 1.077394 0.000000 14 C 2.744635 1.394059 2.112375 0.000000 15 H 3.788932 2.124846 2.418462 1.077228 0.000000 16 H 2.630838 2.125177 3.045706 1.074480 1.784593 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 1.438064 -0.600830 -0.237068 2 1 0 2.375202 -0.664984 0.291964 3 1 0 1.565391 -0.563554 -1.310348 4 6 0 0.353283 -1.300630 0.293423 5 1 0 0.402429 -1.579270 1.332538 6 6 0 -0.922487 -1.202506 -0.274790 7 1 0 -1.727634 -1.713362 0.228153 8 1 0 -1.019569 -1.258838 -1.346300 9 6 0 0.917576 1.218894 0.224742 10 1 0 1.692321 1.795511 -0.253619 11 1 0 1.063959 1.143931 1.286154 12 6 0 -0.374424 1.330542 -0.272430 13 1 0 -0.475022 1.646409 -1.297557 14 6 0 -1.414244 0.567642 0.256872 15 1 0 -2.386239 0.650592 -0.200035 16 1 0 -1.477447 0.464895 1.324558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379157 4.3027994 2.5576907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9169753331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783170 0.004986 0.008740 0.621726 Ang= 76.90 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=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) = -231.613022212 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017095853 -0.001734286 0.000318895 2 1 -0.000047879 -0.000262095 -0.000813344 3 1 -0.005744374 -0.004464151 0.005373052 4 6 0.007185441 0.006266808 -0.002865362 5 1 -0.000039493 0.000784450 -0.000472482 6 6 0.012177814 0.002280141 0.010162650 7 1 0.004422027 0.002178368 -0.001794557 8 1 -0.011360114 -0.000947987 0.002358465 9 6 -0.014517382 -0.001745924 0.002201925 10 1 0.001062671 0.000178567 -0.001154026 11 1 0.002403296 -0.000707087 0.000863400 12 6 -0.007141094 0.002315786 -0.009946968 13 1 -0.002638076 -0.001083174 0.001850182 14 6 -0.006194610 -0.005466427 -0.005572862 15 1 -0.001615681 -0.000273815 -0.000356903 16 1 0.004951603 0.002680824 -0.000152064 ------------------------------------------------------------------- Cartesian Forces: Max 0.017095853 RMS 0.005451578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049793261 RMS 0.008768936 Search for a saddle point. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09137 -0.01214 0.00981 0.01631 0.01994 Eigenvalues --- 0.02084 0.02355 0.02517 0.03269 0.03604 Eigenvalues --- 0.03756 0.03974 0.05133 0.05600 0.07654 Eigenvalues --- 0.08739 0.08841 0.09007 0.09848 0.10794 Eigenvalues --- 0.10883 0.11191 0.13888 0.14241 0.15580 Eigenvalues --- 0.17929 0.18517 0.33311 0.35870 0.38793 Eigenvalues --- 0.39076 0.39088 0.39916 0.40258 0.40291 Eigenvalues --- 0.40359 0.40413 0.40738 0.45477 0.48236 Eigenvalues --- 0.54278 0.58838 Eigenvectors required to have negative eigenvalues: A23 A4 A11 A13 D25 1 0.26222 0.25808 -0.24301 -0.24126 -0.22197 D2 D19 D14 D6 D5 1 -0.21691 -0.20247 -0.20040 0.19605 0.18656 RFO step: Lambda0=1.869451176D-05 Lambda=-1.54354907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.11033205 RMS(Int)= 0.00661064 Iteration 2 RMS(Cart)= 0.00753806 RMS(Int)= 0.00274576 Iteration 3 RMS(Cart)= 0.00005749 RMS(Int)= 0.00274552 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00274552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03724 -0.00058 0.00000 0.00358 0.00358 2.04082 R2 2.04364 0.00157 0.00000 -0.02052 -0.02189 2.02175 R3 2.63743 -0.00593 0.00000 -0.01445 -0.01677 2.62066 R4 4.61081 0.00584 0.00000 0.08269 0.08333 4.69414 R5 2.03514 -0.00033 0.00000 0.00075 0.00075 2.03589 R6 2.64567 -0.00224 0.00000 0.02359 0.02199 2.66766 R7 2.03722 0.00039 0.00000 0.00461 0.00461 2.04183 R8 2.03594 0.00875 0.00000 0.01727 0.01772 2.05366 R9 4.65270 0.00014 0.00000 -0.06843 -0.06865 4.58406 R10 2.03665 -0.00011 0.00000 0.00277 0.00277 2.03943 R11 2.02971 0.00117 0.00000 0.00774 0.00774 2.03745 R12 2.62455 0.00197 0.00000 -0.01700 -0.01543 2.60912 R13 2.03598 -0.00031 0.00000 0.00093 0.00093 2.03691 R14 2.63439 0.00715 0.00000 0.02493 0.02722 2.66161 R15 2.03567 0.00049 0.00000 0.00306 0.00306 2.03873 R16 2.03047 0.00117 0.00000 0.00870 0.00870 2.03917 A1 1.96787 -0.00291 0.00000 -0.05651 -0.05847 1.90940 A2 2.04798 -0.00128 0.00000 -0.03961 -0.03831 2.00967 A3 2.07833 0.00300 0.00000 0.05180 0.05307 2.13140 A4 0.88863 0.04925 0.00000 0.08575 0.08372 0.97235 A5 2.04993 0.00207 0.00000 -0.02640 -0.02456 2.02537 A6 2.11631 -0.00662 0.00000 0.03676 0.03026 2.14656 A7 2.03904 0.00313 0.00000 -0.03247 -0.03063 2.00841 A8 2.04655 -0.00046 0.00000 -0.06490 -0.06964 1.97692 A9 2.07384 -0.00128 0.00000 0.00617 0.00745 2.08129 A10 1.95187 -0.00105 0.00000 -0.06293 -0.07209 1.87978 A11 0.83397 0.04979 0.00000 0.07218 0.06911 0.90309 A12 1.49145 0.00246 0.00000 -0.01692 -0.01668 1.47478 A13 2.13479 -0.00132 0.00000 -0.09003 -0.08891 2.04587 A14 1.65138 -0.00374 0.00000 0.05770 0.05497 1.70635 A15 1.95842 0.00066 0.00000 -0.00548 -0.00716 1.95126 A16 2.05650 -0.00146 0.00000 -0.01177 -0.01125 2.04524 A17 2.07847 0.00233 0.00000 0.04098 0.04205 2.12052 A18 2.03872 0.00291 0.00000 -0.00968 -0.01401 2.02472 A19 2.11060 -0.00465 0.00000 -0.00488 -0.00565 2.10495 A20 2.03987 0.00143 0.00000 -0.03723 -0.03958 2.00029 A21 1.60998 0.00267 0.00000 0.13936 0.13905 1.74903 A22 1.49631 0.00143 0.00000 0.00568 0.01080 1.50711 A23 2.19631 -0.00594 0.00000 -0.06541 -0.06840 2.12791 A24 2.05991 -0.00220 0.00000 -0.05341 -0.05576 2.00415 A25 2.06404 0.00173 0.00000 -0.00117 -0.00158 2.06246 A26 1.95601 0.00116 0.00000 -0.01280 -0.01527 1.94074 D1 -1.86760 -0.00029 0.00000 -0.01140 -0.01575 -1.88335 D2 1.91235 0.00208 0.00000 0.07127 0.06406 1.97641 D3 0.35070 0.00097 0.00000 -0.00989 -0.01060 0.34010 D4 3.06537 -0.00190 0.00000 -0.07583 -0.07951 2.98587 D5 2.82530 -0.00198 0.00000 -0.10015 -0.09908 2.72623 D6 -0.74321 -0.00485 0.00000 -0.16609 -0.16798 -0.91119 D7 2.26260 -0.00204 0.00000 0.09225 0.09415 2.35674 D8 0.28206 -0.00419 0.00000 0.12684 0.12490 0.40696 D9 -1.96796 -0.00320 0.00000 0.07685 0.07916 -1.88880 D10 -3.06645 0.00023 0.00000 -0.01548 -0.01033 -3.07678 D11 0.78101 0.00468 0.00000 0.18555 0.18559 0.96660 D12 -0.34924 -0.00285 0.00000 -0.07975 -0.07741 -0.42665 D13 -2.78497 0.00160 0.00000 0.12127 0.11852 -2.66645 D14 -1.97927 0.00322 0.00000 -0.06251 -0.05445 -2.03373 D15 1.83261 0.00720 0.00000 0.13097 0.13313 1.96574 D16 2.00023 0.00267 0.00000 -0.07796 -0.08039 1.91984 D17 -2.22447 0.00030 0.00000 -0.14037 -0.13897 -2.36345 D18 -0.23023 0.00139 0.00000 -0.16809 -0.16492 -0.39514 D19 -1.10950 -0.00299 0.00000 0.03702 0.03875 -1.07075 D20 1.56584 -0.00324 0.00000 -0.09338 -0.09219 1.47365 D21 0.41399 -0.00225 0.00000 0.04748 0.04732 0.46131 D22 3.08933 -0.00250 0.00000 -0.08292 -0.08362 3.00571 D23 2.88389 0.00036 0.00000 0.08202 0.08265 2.96654 D24 -0.72396 0.00011 0.00000 -0.04838 -0.04829 -0.77224 D25 -1.57569 0.00256 0.00000 0.06253 0.06091 -1.51479 D26 -3.08295 -0.00046 0.00000 -0.01759 -0.01474 -3.09769 D27 0.75155 -0.00193 0.00000 0.08720 0.08817 0.83972 D28 1.09935 0.00269 0.00000 -0.06093 -0.06195 1.03740 D29 -0.40790 -0.00034 0.00000 -0.14105 -0.13760 -0.54550 D30 -2.85659 -0.00180 0.00000 -0.03625 -0.03469 -2.89128 Item Value Threshold Converged? Maximum Force 0.049793 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.340982 0.001800 NO RMS Displacement 0.105969 0.001200 NO Predicted change in Energy=-1.010029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479304 1.457466 -0.412881 2 1 0 0.617639 2.432009 0.031457 3 1 0 0.193325 1.571410 -1.437498 4 6 0 1.383579 0.489216 -0.003037 5 1 0 1.902865 0.687326 0.919876 6 6 0 1.248823 -0.876882 -0.332305 7 1 0 2.005083 -1.501721 0.120578 8 1 0 1.163564 -1.165486 -1.376556 9 6 0 -1.338977 0.821222 0.367963 10 1 0 -2.035361 1.515306 -0.077018 11 1 0 -1.085289 1.100693 1.377911 12 6 0 -1.439225 -0.502780 -0.010547 13 1 0 -1.858016 -0.684821 -0.986927 14 6 0 -0.469702 -1.440137 0.395846 15 1 0 -0.615735 -2.438020 0.012675 16 1 0 -0.184624 -1.459601 1.436409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079957 0.000000 3 H 1.069863 1.754567 0.000000 4 C 1.386793 2.088611 2.155349 0.000000 5 H 2.096636 2.342010 3.043246 1.077346 0.000000 6 C 2.459234 3.388137 2.886115 1.411666 2.107718 7 H 3.371850 4.172191 3.892840 2.089349 2.332650 8 H 2.876935 3.901602 2.904423 2.161712 3.041887 9 C 2.078622 2.556603 2.484033 2.767703 3.291213 10 H 2.537654 2.809007 2.611723 3.570362 4.145959 11 H 2.404615 2.546626 3.127772 2.894171 3.051186 12 C 2.772217 3.584053 3.000612 2.992045 3.667643 13 H 3.222109 4.108601 3.082465 3.585295 4.434289 14 C 3.154482 4.038391 3.587502 2.704841 3.229518 15 H 4.068786 5.023817 4.339713 3.544885 4.115112 16 H 3.517095 4.214515 4.193950 2.886027 3.038703 6 7 8 9 10 6 C 0.000000 7 H 1.080489 0.000000 8 H 1.086748 1.750034 0.000000 9 C 3.173428 4.079216 3.640476 0.000000 10 H 4.071069 5.046453 4.371334 1.079218 0.000000 11 H 3.504814 4.231293 4.216633 1.078173 1.786438 12 C 2.732962 3.588640 3.013249 1.380688 2.105342 13 H 3.180859 4.100906 3.084282 2.091242 2.387456 14 C 1.949561 2.490809 2.425778 2.422842 3.377800 15 H 2.456164 2.785136 2.591372 3.357374 4.201448 16 H 2.350039 2.554996 3.133191 2.770606 3.816511 11 12 13 14 15 11 H 0.000000 12 C 2.150398 0.000000 13 H 3.062291 1.077888 0.000000 14 C 2.792708 1.408463 2.099995 0.000000 15 H 3.821889 2.103290 2.369846 1.078849 0.000000 16 H 2.714723 2.140843 3.045173 1.079083 1.780499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931066 1.277450 -0.240469 2 1 0 1.262484 2.160568 0.285432 3 1 0 0.842554 1.497350 -1.283741 4 6 0 1.465474 0.082920 0.218552 5 1 0 1.876012 0.100107 1.214462 6 6 0 1.013512 -1.180321 -0.220486 7 1 0 1.494550 -2.005164 0.285175 8 1 0 1.008851 -1.402309 -1.284309 9 6 0 -1.086848 1.153089 0.242469 10 1 0 -1.493250 2.027366 -0.242493 11 1 0 -0.919490 1.320154 1.294390 12 6 0 -1.487206 -0.077962 -0.237661 13 1 0 -1.789895 -0.106292 -1.271788 14 6 0 -0.881837 -1.261025 0.228879 15 1 0 -1.236028 -2.166199 -0.239226 16 1 0 -0.770767 -1.390492 1.294393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523394 3.8835076 2.3696758 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 229.3161185513 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= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777478 -0.003783 -0.007891 -0.628849 Ang= -77.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724509. 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) = -231.608700230 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0021 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 0.029494050 0.011174053 -0.005905423 2 1 -0.005334471 -0.000802564 0.003826957 3 1 -0.010044717 -0.012080850 -0.003047840 4 6 -0.026843869 0.003425762 0.012622699 5 1 0.000466480 0.001161230 -0.000019010 6 6 0.002301846 -0.010778771 -0.015955699 7 1 -0.006623378 -0.004565192 0.005687188 8 1 -0.010341810 0.005738531 0.004988018 9 6 -0.019224314 0.000262847 0.011355216 10 1 0.004705938 0.001713707 -0.002127577 11 1 0.003400379 -0.004881544 -0.002719812 12 6 0.027171113 0.018767236 -0.020044133 13 1 -0.008263571 -0.001345050 0.003455341 14 6 0.014186202 -0.009794686 0.010339578 15 1 0.006132127 -0.000263057 -0.001471698 16 1 -0.001182005 0.002268348 -0.000983805 ------------------------------------------------------------------- Cartesian Forces: Max 0.029494050 RMS 0.010662752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035776518 RMS 0.007403892 Search for a saddle point. Step number 10 out of a maximum of 82 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 --- -0.09729 0.00572 0.01320 0.01623 0.01946 Eigenvalues --- 0.02103 0.02454 0.02642 0.03265 0.03572 Eigenvalues --- 0.03920 0.04211 0.05097 0.05504 0.07718 Eigenvalues --- 0.08716 0.08781 0.08948 0.09698 0.10302 Eigenvalues --- 0.10988 0.11706 0.13331 0.14081 0.15697 Eigenvalues --- 0.17784 0.18390 0.33437 0.35948 0.38877 Eigenvalues --- 0.39075 0.39557 0.39915 0.40248 0.40293 Eigenvalues --- 0.40356 0.40407 0.40707 0.45941 0.48300 Eigenvalues --- 0.54538 0.65510 Eigenvectors required to have negative eigenvalues: A13 A4 A11 D14 A23 1 -0.26025 0.22885 -0.22738 -0.22571 0.21965 D9 D11 R9 D13 D28 1 0.20585 0.20276 -0.19280 0.19008 -0.18673 RFO step: Lambda0=3.470811105D-03 Lambda=-1.70028404D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05622009 RMS(Int)= 0.00332277 Iteration 2 RMS(Cart)= 0.00318760 RMS(Int)= 0.00152241 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00152239 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04082 0.00017 0.00000 -0.00383 -0.00383 2.03699 R2 2.02175 0.00176 0.00000 0.00829 0.00794 2.02969 R3 2.62066 -0.01039 0.00000 0.00039 0.00010 2.62076 R4 4.69414 -0.00334 0.00000 -0.09403 -0.09386 4.60029 R5 2.03589 0.00042 0.00000 -0.00144 -0.00144 2.03445 R6 2.66766 0.00774 0.00000 -0.02233 -0.02236 2.64530 R7 2.04183 0.00039 0.00000 -0.00477 -0.00477 2.03706 R8 2.05366 -0.00442 0.00000 -0.01404 -0.01374 2.03992 R9 4.58406 -0.01753 0.00000 -0.04769 -0.04784 4.53622 R10 2.03943 -0.00106 0.00000 -0.00399 -0.00399 2.03543 R11 2.03745 -0.00301 0.00000 -0.00552 -0.00552 2.03193 R12 2.60912 -0.00609 0.00000 0.00879 0.00881 2.61793 R13 2.03691 0.00031 0.00000 -0.00176 -0.00176 2.03515 R14 2.66161 0.00902 0.00000 -0.01841 -0.01812 2.64349 R15 2.03873 -0.00006 0.00000 -0.00285 -0.00285 2.03588 R16 2.03917 -0.00130 0.00000 -0.00559 -0.00559 2.03358 A1 1.90940 0.00495 0.00000 0.04576 0.04444 1.95384 A2 2.00967 0.00291 0.00000 0.03893 0.03810 2.04778 A3 2.13140 0.00117 0.00000 -0.02402 -0.02477 2.10662 A4 0.97235 -0.02289 0.00000 0.00552 0.00478 0.97713 A5 2.02537 -0.00265 0.00000 0.02073 0.02004 2.04541 A6 2.14656 0.00456 0.00000 -0.02382 -0.02508 2.12149 A7 2.00841 0.00148 0.00000 0.03508 0.03461 2.04302 A8 1.97692 0.00248 0.00000 0.06975 0.06505 2.04197 A9 2.08129 -0.00464 0.00000 -0.00411 -0.00726 2.07403 A10 1.87978 0.00569 0.00000 0.07727 0.07158 1.95136 A11 0.90309 -0.03578 0.00000 0.04282 0.04307 0.94616 A12 1.47478 -0.00058 0.00000 0.00419 0.00481 1.47958 A13 2.04587 0.00259 0.00000 0.06679 0.06574 2.11161 A14 1.70635 -0.00604 0.00000 -0.07494 -0.07576 1.63058 A15 1.95126 0.00181 0.00000 0.02221 0.02154 1.97280 A16 2.04524 0.00492 0.00000 0.01907 0.01914 2.06438 A17 2.12052 -0.00304 0.00000 -0.02991 -0.02924 2.09128 A18 2.02472 -0.00164 0.00000 0.02486 0.02164 2.04636 A19 2.10495 0.00639 0.00000 0.00831 0.00560 2.11055 A20 2.00029 -0.00039 0.00000 0.03807 0.03535 2.03564 A21 1.74903 -0.00705 0.00000 -0.09693 -0.09743 1.65160 A22 1.50711 -0.00458 0.00000 -0.02133 -0.01837 1.48874 A23 2.12791 0.00617 0.00000 0.00691 0.00578 2.13369 A24 2.00415 0.00331 0.00000 0.04934 0.04635 2.05050 A25 2.06246 0.00120 0.00000 0.01715 0.01426 2.07673 A26 1.94074 -0.00030 0.00000 0.02938 0.02682 1.96756 D1 -1.88335 0.00745 0.00000 0.03990 0.03947 -1.84388 D2 1.97641 -0.00573 0.00000 -0.05913 -0.06047 1.91594 D3 0.34010 -0.00560 0.00000 -0.02272 -0.02294 0.31716 D4 2.98587 0.00229 0.00000 0.05986 0.05909 3.04495 D5 2.72623 0.00896 0.00000 0.08199 0.08259 2.80882 D6 -0.91119 0.01685 0.00000 0.16457 0.16462 -0.74657 D7 2.35674 -0.00086 0.00000 -0.10655 -0.10593 2.25081 D8 0.40696 -0.00287 0.00000 -0.14055 -0.14214 0.26482 D9 -1.88880 0.00428 0.00000 -0.08393 -0.08219 -1.97099 D10 -3.07678 -0.00096 0.00000 -0.00281 -0.00129 -3.07807 D11 0.96660 -0.00760 0.00000 -0.18932 -0.18994 0.77666 D12 -0.42665 0.00579 0.00000 0.07555 0.07691 -0.34974 D13 -2.66645 -0.00085 0.00000 -0.11096 -0.11174 -2.77819 D14 -2.03373 -0.00728 0.00000 0.07865 0.08071 -1.95302 D15 1.96574 -0.01249 0.00000 -0.09806 -0.09839 1.86736 D16 1.91984 0.00223 0.00000 0.05530 0.05514 1.97498 D17 -2.36345 0.00474 0.00000 0.10064 0.10170 -2.26174 D18 -0.39514 0.00259 0.00000 0.12320 0.12291 -0.27224 D19 -1.07075 -0.00433 0.00000 -0.05234 -0.05110 -1.12185 D20 1.47365 0.00305 0.00000 0.08566 0.08671 1.56036 D21 0.46131 -0.00748 0.00000 -0.08350 -0.08384 0.37747 D22 3.00571 -0.00010 0.00000 0.05449 0.05398 3.05969 D23 2.96654 -0.00040 0.00000 -0.05550 -0.05600 2.91054 D24 -0.77224 0.00699 0.00000 0.08250 0.08181 -0.69043 D25 -1.51479 -0.00861 0.00000 -0.05443 -0.05566 -1.57045 D26 -3.09769 -0.00084 0.00000 0.00530 0.00703 -3.09066 D27 0.83972 -0.00574 0.00000 -0.12206 -0.12264 0.71708 D28 1.03740 -0.00177 0.00000 0.07772 0.07705 1.11445 D29 -0.54550 0.00601 0.00000 0.13746 0.13974 -0.40576 D30 -2.89128 0.00111 0.00000 0.01009 0.01007 -2.88121 Item Value Threshold Converged? Maximum Force 0.035777 0.000450 NO RMS Force 0.007404 0.000300 NO Maximum Displacement 0.201212 0.001800 NO RMS Displacement 0.056387 0.001200 NO Predicted change in Energy=-9.062372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475162 1.446500 -0.422206 2 1 0 0.557570 2.438692 -0.009058 3 1 0 0.182301 1.464933 -1.455411 4 6 0 1.359589 0.486353 0.046032 5 1 0 1.857815 0.689407 0.978540 6 6 0 1.258608 -0.854493 -0.343161 7 1 0 1.946219 -1.549098 0.111513 8 1 0 1.087668 -1.082927 -1.384252 9 6 0 -1.300123 0.832858 0.369155 10 1 0 -1.977813 1.549160 -0.064208 11 1 0 -1.047902 1.056588 1.390180 12 6 0 -1.385166 -0.485969 -0.046371 13 1 0 -1.847313 -0.673364 -1.000906 14 6 0 -0.470384 -1.442691 0.406076 15 1 0 -0.558389 -2.440908 0.010503 16 1 0 -0.170589 -1.429840 1.439519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077928 0.000000 3 H 1.074067 1.783528 0.000000 4 C 1.386845 2.111373 2.144285 0.000000 5 H 2.108793 2.392903 3.054981 1.076582 0.000000 6 C 2.431996 3.383511 2.788418 1.399835 2.118860 7 H 3.379714 4.224376 3.827668 2.119312 2.402177 8 H 2.774652 3.817586 2.704874 2.140629 3.052389 9 C 2.038246 2.484507 2.434367 2.701582 3.219394 10 H 2.481087 2.687467 2.570727 3.504278 4.066760 11 H 2.399271 2.538822 3.126905 2.815655 2.957610 12 C 2.708599 3.511304 2.871996 2.913354 3.598455 13 H 3.197281 4.056122 2.982989 3.567247 4.416257 14 C 3.150799 4.036603 3.513603 2.683215 3.208436 15 H 4.045664 5.005621 4.237112 3.499823 4.071118 16 H 3.486595 4.194536 4.109120 2.820469 2.969534 6 7 8 9 10 6 C 0.000000 7 H 1.077967 0.000000 8 H 1.079478 1.786544 0.000000 9 C 3.146689 4.034703 3.527919 0.000000 10 H 4.041013 5.002810 4.250596 1.077105 0.000000 11 H 3.460736 4.170054 4.103127 1.075250 1.795162 12 C 2.685784 3.500471 2.874229 1.385351 2.119739 13 H 3.179966 4.049108 2.988111 2.108362 2.415377 14 C 1.974017 2.436813 2.400464 2.422386 3.382999 15 H 2.437882 2.660562 2.549305 3.375847 4.235680 16 H 2.356178 2.501738 3.110826 2.746148 3.794956 11 12 13 14 15 11 H 0.000000 12 C 2.134692 0.000000 13 H 3.057628 1.076956 0.000000 14 C 2.747433 1.398876 2.113622 0.000000 15 H 3.791518 2.123342 2.410080 1.077339 0.000000 16 H 2.637127 2.138682 3.056033 1.076126 1.792968 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 1.011131 1.192697 -0.255283 2 1 0 1.371767 2.083003 0.233824 3 1 0 0.896030 1.334743 -1.313676 4 6 0 1.429643 -0.027481 0.253985 5 1 0 1.826481 -0.032875 1.254745 6 6 0 0.927370 -1.237797 -0.238348 7 1 0 1.257597 -2.139796 0.250898 8 1 0 0.840744 -1.369555 -1.306248 9 6 0 -0.961542 1.229808 0.256215 10 1 0 -1.278141 2.148152 -0.209148 11 1 0 -0.798321 1.328858 1.314379 12 6 0 -1.437588 0.034996 -0.258570 13 1 0 -1.792368 0.042740 -1.275381 14 6 0 -0.987470 -1.192380 0.239220 15 1 0 -1.357931 -2.086705 -0.233645 16 1 0 -0.855126 -1.307623 1.300940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632304 4.0085894 2.4398624 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 231.0211080121 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= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 -0.001055 0.000027 0.038869 Ang= -4.46 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=4724622. 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) = -231.617806788 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013145404 0.005524402 -0.002886590 2 1 -0.001946967 -0.000483782 0.001133511 3 1 -0.003908265 -0.005902198 0.000525629 4 6 -0.010094145 0.001343915 0.005037628 5 1 -0.000114001 0.000107403 0.000144096 6 6 -0.000212190 -0.004912717 -0.005927397 7 1 -0.001149857 -0.000564925 0.000616151 8 1 -0.003874313 0.001709334 0.002745180 9 6 -0.009300435 -0.002460570 0.004465999 10 1 0.001752981 0.000643884 -0.000846965 11 1 0.001937325 -0.001465183 -0.000969485 12 6 0.009878725 0.007595299 -0.008431574 13 1 -0.003172520 -0.000530245 0.001718714 14 6 0.007242081 -0.001872930 0.002884558 15 1 0.001459906 0.000165865 -0.000196624 16 1 -0.001643730 0.001102448 -0.000012833 ------------------------------------------------------------------- Cartesian Forces: Max 0.013145404 RMS 0.004370536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011141445 RMS 0.002489631 Search for a saddle point. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09451 0.00555 0.01323 0.01624 0.01978 Eigenvalues --- 0.02108 0.02415 0.02635 0.03047 0.03401 Eigenvalues --- 0.03839 0.04408 0.05108 0.05767 0.07360 Eigenvalues --- 0.08837 0.08973 0.09146 0.09939 0.10776 Eigenvalues --- 0.11206 0.12101 0.14036 0.14128 0.15817 Eigenvalues --- 0.18499 0.18815 0.33736 0.35914 0.38896 Eigenvalues --- 0.39089 0.39748 0.39919 0.40259 0.40302 Eigenvalues --- 0.40368 0.40410 0.40752 0.46070 0.48320 Eigenvalues --- 0.54592 0.71299 Eigenvectors required to have negative eigenvalues: R9 A4 A13 D25 D2 1 0.32697 -0.27566 0.27259 0.20229 0.18756 D24 R3 R12 D9 D19 1 -0.18643 0.18014 0.17963 -0.17582 0.17567 RFO step: Lambda0=1.218267971D-03 Lambda=-4.15870053D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05376300 RMS(Int)= 0.00246885 Iteration 2 RMS(Cart)= 0.00293877 RMS(Int)= 0.00078802 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00078801 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03699 -0.00016 0.00000 -0.00451 -0.00451 2.03247 R2 2.02969 0.00022 0.00000 0.00048 -0.00010 2.02959 R3 2.62076 -0.00473 0.00000 0.00632 0.00618 2.62694 R4 4.60029 -0.00071 0.00000 -0.09342 -0.09282 4.50746 R5 2.03445 0.00009 0.00000 -0.00146 -0.00146 2.03299 R6 2.64530 0.00240 0.00000 -0.02117 -0.02097 2.62433 R7 2.03706 -0.00011 0.00000 -0.00386 -0.00386 2.03320 R8 2.03992 -0.00267 0.00000 -0.00838 -0.00779 2.03213 R9 4.53622 -0.00617 0.00000 0.04680 0.04620 4.58241 R10 2.03543 -0.00033 0.00000 -0.00180 -0.00180 2.03363 R11 2.03193 -0.00077 0.00000 -0.00084 -0.00084 2.03109 R12 2.61793 -0.00360 0.00000 0.01155 0.01137 2.62930 R13 2.03515 -0.00007 0.00000 -0.00294 -0.00294 2.03221 R14 2.64349 0.00310 0.00000 -0.01605 -0.01590 2.62759 R15 2.03588 -0.00020 0.00000 -0.00302 -0.00302 2.03285 R16 2.03358 -0.00046 0.00000 -0.00420 -0.00420 2.02939 A1 1.95384 0.00182 0.00000 0.03964 0.04009 1.99393 A2 2.04778 0.00150 0.00000 0.03458 0.03510 2.08288 A3 2.10662 -0.00024 0.00000 -0.05447 -0.05518 2.05145 A4 0.97713 -0.00511 0.00000 0.01216 0.01231 0.98944 A5 2.04541 -0.00020 0.00000 0.02474 0.02456 2.06997 A6 2.12149 0.00038 0.00000 -0.03085 -0.03161 2.08988 A7 2.04302 0.00078 0.00000 0.02311 0.02314 2.06616 A8 2.04197 -0.00004 0.00000 0.03167 0.03057 2.07253 A9 2.07403 -0.00015 0.00000 -0.00586 -0.00610 2.06793 A10 1.95136 0.00074 0.00000 0.03004 0.02816 1.97952 A11 0.94616 -0.01114 0.00000 0.02587 0.02559 0.97174 A12 1.47958 0.00050 0.00000 0.03157 0.03129 1.51088 A13 2.11161 -0.00006 0.00000 0.05158 0.05117 2.16279 A14 1.63058 -0.00250 0.00000 -0.04977 -0.05025 1.58034 A15 1.97280 0.00067 0.00000 0.00525 0.00423 1.97703 A16 2.06438 0.00157 0.00000 0.00979 0.01043 2.07481 A17 2.09128 -0.00062 0.00000 -0.02797 -0.02769 2.06359 A18 2.04636 -0.00001 0.00000 0.02043 0.01926 2.06562 A19 2.11055 0.00118 0.00000 -0.01735 -0.01904 2.09151 A20 2.03564 0.00000 0.00000 0.03274 0.03211 2.06775 A21 1.65160 -0.00212 0.00000 -0.08798 -0.08920 1.56241 A22 1.48874 -0.00177 0.00000 0.02059 0.02240 1.51114 A23 2.13369 0.00339 0.00000 0.03407 0.03172 2.16541 A24 2.05050 0.00018 0.00000 0.02827 0.02817 2.07867 A25 2.07673 -0.00016 0.00000 -0.01542 -0.01557 2.06115 A26 1.96756 0.00026 0.00000 0.01903 0.01812 1.98567 D1 -1.84388 0.00227 0.00000 0.00884 0.00860 -1.83528 D2 1.91594 -0.00313 0.00000 -0.03735 -0.03774 1.87820 D3 0.31716 -0.00201 0.00000 0.02838 0.02852 0.34568 D4 3.04495 0.00074 0.00000 0.08007 0.07996 3.12491 D5 2.80882 0.00374 0.00000 0.07631 0.07668 2.88549 D6 -0.74657 0.00648 0.00000 0.12800 0.12812 -0.61845 D7 2.25081 -0.00044 0.00000 -0.08637 -0.08491 2.16591 D8 0.26482 -0.00153 0.00000 -0.12050 -0.12164 0.14318 D9 -1.97099 0.00132 0.00000 -0.07236 -0.07112 -2.04211 D10 -3.07807 -0.00129 0.00000 -0.05864 -0.05773 -3.13580 D11 0.77666 -0.00237 0.00000 -0.15027 -0.15001 0.62665 D12 -0.34974 0.00123 0.00000 -0.00663 -0.00604 -0.35578 D13 -2.77819 0.00015 0.00000 -0.09826 -0.09833 -2.87651 D14 -1.95302 -0.00193 0.00000 0.07940 0.08082 -1.87221 D15 1.86736 -0.00267 0.00000 -0.00937 -0.00862 1.85873 D16 1.97498 0.00173 0.00000 0.08997 0.08931 2.06429 D17 -2.26174 0.00193 0.00000 0.12384 0.12310 -2.13864 D18 -0.27224 0.00173 0.00000 0.16661 0.16788 -0.10436 D19 -1.12185 -0.00242 0.00000 -0.04996 -0.04881 -1.17066 D20 1.56036 0.00035 0.00000 0.04428 0.04511 1.60548 D21 0.37747 -0.00315 0.00000 -0.04052 -0.04051 0.33697 D22 3.05969 -0.00038 0.00000 0.05372 0.05342 3.11310 D23 2.91054 -0.00005 0.00000 -0.06141 -0.06139 2.84915 D24 -0.69043 0.00272 0.00000 0.03283 0.03253 -0.65790 D25 -1.57045 -0.00428 0.00000 -0.04193 -0.04266 -1.61310 D26 -3.09066 -0.00120 0.00000 -0.02125 -0.02027 -3.11093 D27 0.71708 -0.00172 0.00000 -0.07806 -0.07711 0.63997 D28 1.11445 -0.00153 0.00000 0.04877 0.04814 1.16259 D29 -0.40576 0.00155 0.00000 0.06946 0.07052 -0.33524 D30 -2.88121 0.00103 0.00000 0.01265 0.01368 -2.86752 Item Value Threshold Converged? Maximum Force 0.011141 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.187236 0.001800 NO RMS Displacement 0.054534 0.001200 NO Predicted change in Energy=-1.905781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478192 1.433874 -0.405216 2 1 0 0.532260 2.439457 -0.027509 3 1 0 0.198119 1.365852 -1.439836 4 6 0 1.353065 0.472920 0.088335 5 1 0 1.831796 0.650155 1.035317 6 6 0 1.277360 -0.832631 -0.378990 7 1 0 1.958699 -1.564649 0.017923 8 1 0 1.032208 -0.993603 -1.413580 9 6 0 -1.281479 0.838291 0.355121 10 1 0 -1.952396 1.564307 -0.070169 11 1 0 -1.057932 1.021721 1.390295 12 6 0 -1.357597 -0.481763 -0.077969 13 1 0 -1.839388 -0.683863 -1.017924 14 6 0 -0.477692 -1.429325 0.433184 15 1 0 -0.528226 -2.440324 0.069117 16 1 0 -0.199738 -1.355218 1.467844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075539 0.000000 3 H 1.074014 1.805255 0.000000 4 C 1.390118 2.134105 2.113417 0.000000 5 H 2.126404 2.453567 3.050820 1.075811 0.000000 6 C 2.403415 3.374207 2.668985 1.388736 2.122809 7 H 3.370770 4.250842 3.716523 2.126838 2.440605 8 H 2.686331 3.735912 2.502683 2.123532 3.055876 9 C 2.007304 2.449446 2.385246 2.673105 3.192263 10 H 2.457036 2.634620 2.557359 3.484583 4.046959 11 H 2.398625 2.559073 3.115402 2.794492 2.935064 12 C 2.673364 3.479602 2.772835 2.878674 3.562706 13 H 3.198655 4.044844 2.920749 3.571234 4.412821 14 C 3.132815 4.024886 3.431900 2.662541 3.165523 15 H 4.030791 4.994620 4.158304 3.467941 4.006782 16 H 3.427386 4.143846 4.002139 2.767008 2.887167 6 7 8 9 10 6 C 0.000000 7 H 1.075925 0.000000 8 H 1.075354 1.798244 0.000000 9 C 3.143017 4.048034 3.440536 0.000000 10 H 4.033857 5.009470 4.153976 1.076150 0.000000 11 H 3.467359 4.203900 4.036326 1.074804 1.796502 12 C 2.675205 3.489937 2.785140 1.391368 2.130785 13 H 3.185041 4.034133 2.915226 2.124492 2.442391 14 C 2.023827 2.475228 2.424909 2.407125 3.374899 15 H 2.458784 2.637086 2.593519 3.376167 4.252614 16 H 2.421923 2.608636 3.154530 2.686968 3.736431 11 12 13 14 15 11 H 0.000000 12 C 2.122748 0.000000 13 H 3.052737 1.075398 0.000000 14 C 2.694506 1.390462 2.125004 0.000000 15 H 3.743241 2.132007 2.446622 1.075740 0.000000 16 H 2.528309 2.119693 3.052574 1.073905 1.800499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886904 1.266626 -0.245836 2 1 0 1.145616 2.209584 0.202140 3 1 0 0.747417 1.307421 -1.309972 4 6 0 1.404701 0.093086 0.289998 5 1 0 1.774638 0.107489 1.300101 6 6 0 1.060305 -1.130408 -0.269503 7 1 0 1.466024 -2.028969 0.161303 8 1 0 0.930127 -1.188455 -1.335370 9 6 0 -1.055893 1.136473 0.241882 10 1 0 -1.449209 2.027358 -0.216075 11 1 0 -0.940631 1.221878 1.307070 12 6 0 -1.409260 -0.101945 -0.284765 13 1 0 -1.789546 -0.139712 -1.289971 14 6 0 -0.885669 -1.264461 0.270026 15 1 0 -1.144326 -2.213997 -0.164364 16 1 0 -0.746637 -1.298830 1.334338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6065415 4.0365366 2.4834931 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 231.9458265129 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998933 0.001077 0.001806 -0.046125 Ang= 5.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618927732 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.000792683 -0.000505767 -0.000020608 2 1 -0.000234647 0.000132274 0.000090227 3 1 -0.000843194 0.001867160 -0.000373442 4 6 -0.000142462 -0.000174581 0.000098392 5 1 0.000486938 0.000243179 -0.000427328 6 6 0.003835798 0.001416790 0.001366962 7 1 -0.001358555 -0.001070124 0.001284939 8 1 -0.002236905 -0.000697535 0.001322807 9 6 -0.001810658 -0.000029127 0.001177210 10 1 0.000578362 0.000280252 -0.000895234 11 1 0.001553987 0.000616274 -0.000332971 12 6 0.002235739 -0.000925859 -0.000106952 13 1 -0.000005428 -0.000207964 -0.000209154 14 6 -0.004245285 -0.000809125 -0.002271874 15 1 0.000109222 -0.000193894 -0.000354083 16 1 0.002869772 0.000058045 -0.000348891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245285 RMS 0.001318349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877014 RMS 0.000946851 Search for a saddle point. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09364 0.00721 0.01639 0.01688 0.02124 Eigenvalues --- 0.02230 0.02501 0.02784 0.03132 0.03395 Eigenvalues --- 0.03937 0.04840 0.05160 0.06206 0.08246 Eigenvalues --- 0.08907 0.09040 0.09301 0.10015 0.11060 Eigenvalues --- 0.11216 0.11733 0.14235 0.14457 0.15878 Eigenvalues --- 0.18630 0.19196 0.33981 0.35922 0.38909 Eigenvalues --- 0.39098 0.39802 0.39920 0.40269 0.40306 Eigenvalues --- 0.40373 0.40418 0.40843 0.46114 0.48347 Eigenvalues --- 0.54639 0.72776 Eigenvectors required to have negative eigenvalues: A4 A13 R9 A11 D14 1 0.26897 -0.25682 -0.23500 -0.21635 -0.20644 A23 D11 D13 R14 D20 1 0.20588 0.18378 0.18297 0.18177 -0.17589 RFO step: Lambda0=8.184786848D-05 Lambda=-8.47160324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02661377 RMS(Int)= 0.00041046 Iteration 2 RMS(Cart)= 0.00049371 RMS(Int)= 0.00019139 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00019139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00014 0.00000 0.00109 0.00109 2.03357 R2 2.02959 0.00067 0.00000 -0.00001 -0.00023 2.02936 R3 2.62694 0.00169 0.00000 -0.00202 -0.00218 2.62476 R4 4.50746 -0.00058 0.00000 0.01188 0.01204 4.51950 R5 2.03299 -0.00012 0.00000 0.00023 0.00023 2.03322 R6 2.62433 0.00063 0.00000 0.00292 0.00292 2.62726 R7 2.03320 0.00034 0.00000 0.00051 0.00051 2.03371 R8 2.03213 0.00217 0.00000 -0.00263 -0.00242 2.02971 R9 4.58241 -0.00252 0.00000 -0.07221 -0.07236 4.51005 R10 2.03363 0.00018 0.00000 -0.00034 -0.00034 2.03329 R11 2.03109 0.00011 0.00000 -0.00142 -0.00142 2.02967 R12 2.62930 0.00137 0.00000 -0.00513 -0.00513 2.62417 R13 2.03221 0.00022 0.00000 0.00106 0.00106 2.03327 R14 2.62759 -0.00104 0.00000 -0.00068 -0.00052 2.62707 R15 2.03285 0.00030 0.00000 0.00049 0.00049 2.03335 R16 2.02939 0.00041 0.00000 0.00054 0.00054 2.02993 A1 1.99393 -0.00101 0.00000 -0.00543 -0.00549 1.98845 A2 2.08288 -0.00036 0.00000 -0.00496 -0.00493 2.07794 A3 2.05145 0.00153 0.00000 0.02330 0.02305 2.07449 A4 0.98944 0.00000 0.00000 0.00407 0.00405 0.99349 A5 2.06997 -0.00037 0.00000 -0.00722 -0.00720 2.06277 A6 2.08988 0.00062 0.00000 0.01574 0.01558 2.10545 A7 2.06616 -0.00030 0.00000 -0.00605 -0.00598 2.06017 A8 2.07253 0.00124 0.00000 -0.00169 -0.00186 2.07068 A9 2.06793 -0.00163 0.00000 0.01159 0.01202 2.07995 A10 1.97952 0.00104 0.00000 0.00086 0.00050 1.98002 A11 0.97174 0.00174 0.00000 0.02245 0.02239 0.99413 A12 1.51088 -0.00115 0.00000 -0.01709 -0.01718 1.49370 A13 2.16279 -0.00092 0.00000 -0.02293 -0.02267 2.14012 A14 1.58034 0.00061 0.00000 -0.00346 -0.00362 1.57671 A15 1.97703 0.00032 0.00000 0.00929 0.00883 1.98587 A16 2.07481 0.00002 0.00000 0.00413 0.00393 2.07874 A17 2.06359 0.00047 0.00000 0.01237 0.01208 2.07567 A18 2.06562 -0.00033 0.00000 -0.00422 -0.00435 2.06127 A19 2.09151 0.00067 0.00000 0.01318 0.01328 2.10479 A20 2.06775 -0.00027 0.00000 -0.00819 -0.00817 2.05958 A21 1.56241 0.00066 0.00000 0.02919 0.02911 1.59152 A22 1.51114 0.00055 0.00000 -0.01890 -0.01873 1.49240 A23 2.16541 -0.00288 0.00000 -0.02246 -0.02289 2.14252 A24 2.07867 0.00034 0.00000 -0.00630 -0.00630 2.07237 A25 2.06115 0.00082 0.00000 0.01104 0.01127 2.07243 A26 1.98567 -0.00015 0.00000 -0.00030 -0.00056 1.98512 D1 -1.83528 -0.00026 0.00000 0.01713 0.01700 -1.81828 D2 1.87820 -0.00037 0.00000 -0.00221 -0.00250 1.87571 D3 0.34568 -0.00040 0.00000 -0.03489 -0.03489 0.31079 D4 3.12491 -0.00062 0.00000 -0.02867 -0.02881 3.09610 D5 2.88549 -0.00045 0.00000 -0.01402 -0.01390 2.87159 D6 -0.61845 -0.00067 0.00000 -0.00780 -0.00783 -0.62628 D7 2.16591 -0.00011 0.00000 0.00615 0.00634 2.17224 D8 0.14318 0.00057 0.00000 0.01294 0.01293 0.15611 D9 -2.04211 -0.00010 0.00000 0.01089 0.01105 -2.03106 D10 -3.13580 0.00121 0.00000 0.02473 0.02498 -3.11082 D11 0.62665 -0.00026 0.00000 0.00612 0.00628 0.63293 D12 -0.35578 0.00097 0.00000 0.03068 0.03078 -0.32499 D13 -2.87651 -0.00049 0.00000 0.01207 0.01209 -2.86443 D14 -1.87221 0.00030 0.00000 -0.00337 -0.00297 -1.87517 D15 1.85873 -0.00122 0.00000 -0.01990 -0.01967 1.83906 D16 2.06429 -0.00093 0.00000 -0.04593 -0.04584 2.01844 D17 -2.13864 -0.00066 0.00000 -0.05356 -0.05378 -2.19242 D18 -0.10436 -0.00123 0.00000 -0.07375 -0.07318 -0.17754 D19 -1.17066 0.00052 0.00000 0.00520 0.00540 -1.16526 D20 1.60548 0.00068 0.00000 0.00573 0.00591 1.61139 D21 0.33697 -0.00046 0.00000 -0.01633 -0.01639 0.32058 D22 3.11310 -0.00030 0.00000 -0.01580 -0.01588 3.09723 D23 2.84915 0.00101 0.00000 0.03005 0.03027 2.87942 D24 -0.65790 0.00116 0.00000 0.03058 0.03079 -0.62712 D25 -1.61310 0.00144 0.00000 -0.00078 -0.00065 -1.61376 D26 -3.11093 0.00047 0.00000 0.00426 0.00442 -3.10651 D27 0.63997 -0.00124 0.00000 -0.00341 -0.00316 0.63681 D28 1.16259 0.00159 0.00000 0.00058 0.00065 1.16324 D29 -0.33524 0.00061 0.00000 0.00562 0.00572 -0.32951 D30 -2.86752 -0.00110 0.00000 -0.00205 -0.00186 -2.86938 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.099195 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy=-3.940125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474619 1.437159 -0.417457 2 1 0 0.522179 2.440232 -0.030659 3 1 0 0.176062 1.381205 -1.447495 4 6 0 1.349961 0.480199 0.079761 5 1 0 1.839199 0.677294 1.017542 6 6 0 1.281371 -0.837827 -0.357265 7 1 0 1.956186 -1.558873 0.070415 8 1 0 1.038031 -1.036866 -1.384302 9 6 0 -1.284891 0.837633 0.366335 10 1 0 -1.949017 1.569928 -0.058397 11 1 0 -1.029748 1.027638 1.392195 12 6 0 -1.357616 -0.476894 -0.075346 13 1 0 -1.844732 -0.669560 -1.015177 14 6 0 -0.479472 -1.437265 0.413697 15 1 0 -0.540967 -2.439407 0.026779 16 1 0 -0.183912 -1.389394 1.445318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076117 0.000000 3 H 1.073892 1.802431 0.000000 4 C 1.388964 2.130527 2.126584 0.000000 5 H 2.121013 2.437462 3.055802 1.075934 0.000000 6 C 2.414547 3.380638 2.708212 1.390284 2.120580 7 H 3.377761 4.249639 3.757253 2.127301 2.431291 8 H 2.715331 3.766784 2.567888 2.131259 3.057624 9 C 2.017334 2.447740 2.391617 2.674383 3.195265 10 H 2.453684 2.620116 2.545814 3.477046 4.037948 11 H 2.388654 2.535431 3.105290 2.772217 2.914440 12 C 2.671652 3.470626 2.772632 2.875944 3.570179 13 H 3.189816 4.030179 2.911381 3.567478 4.417840 14 C 3.140609 4.029360 3.440572 2.671143 3.195657 15 H 4.031939 4.994442 4.157486 3.478867 4.044827 16 H 3.448623 4.164506 4.021712 2.777209 2.923554 6 7 8 9 10 6 C 0.000000 7 H 1.076194 0.000000 8 H 1.074074 1.797693 0.000000 9 C 3.149041 4.041706 3.460411 0.000000 10 H 4.040051 5.005657 4.180414 1.075973 0.000000 11 H 3.447004 4.165686 4.030735 1.074053 1.800931 12 C 2.678432 3.489012 2.786765 1.388651 2.130616 13 H 3.199013 4.051712 2.929419 2.119818 2.437542 14 C 2.013523 2.462734 2.386616 2.413732 3.380184 15 H 2.456311 2.648210 2.539982 3.377530 4.250251 16 H 2.387590 2.549333 3.102285 2.708506 3.759566 11 12 13 14 15 11 H 0.000000 12 C 2.127156 0.000000 13 H 3.056161 1.075958 0.000000 14 C 2.708507 1.390185 2.120139 0.000000 15 H 3.758147 2.128099 2.432660 1.076000 0.000000 16 H 2.561309 2.126654 3.054590 1.074192 1.800630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912812 1.251542 -0.260392 2 1 0 1.185526 2.187529 0.195222 3 1 0 0.754903 1.312948 -1.320835 4 6 0 1.408554 0.070260 0.276295 5 1 0 1.799803 0.092117 1.278333 6 6 0 1.034639 -1.159917 -0.252612 7 1 0 1.415392 -2.055874 0.206168 8 1 0 0.888754 -1.251437 -1.312790 9 6 0 -1.034421 1.158323 0.258483 10 1 0 -1.402274 2.061913 -0.195309 11 1 0 -0.879685 1.237848 1.318352 12 6 0 -1.410647 -0.067184 -0.275312 13 1 0 -1.798359 -0.085348 -1.278823 14 6 0 -0.912074 -1.252301 0.253401 15 1 0 -1.197752 -2.183405 -0.203992 16 1 0 -0.759492 -1.320636 1.314503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873445 4.0459057 2.4740584 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 231.8473147930 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000272 -0.001996 0.010506 Ang= -1.23 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) = -231.619286573 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 0.001148181 -0.000002663 0.000370261 2 1 0.000432715 -0.000018693 -0.000331458 3 1 -0.000239990 0.000088958 -0.000149658 4 6 -0.000074008 0.000928713 -0.000259225 5 1 -0.000009602 0.000093799 -0.000060567 6 6 -0.000101567 -0.000330657 -0.000152004 7 1 -0.000684488 -0.000424187 0.000525551 8 1 -0.000214704 0.000758748 -0.000360014 9 6 -0.000611842 -0.000771818 0.000333355 10 1 -0.000066880 -0.000117516 -0.000109256 11 1 -0.000013409 -0.000052974 0.000164049 12 6 0.000153196 0.000459683 -0.001139593 13 1 -0.000382480 0.000012174 0.000160866 14 6 0.000190059 -0.000430326 0.000897544 15 1 0.000432413 -0.000102154 -0.000066553 16 1 0.000042407 -0.000091087 0.000176703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148181 RMS 0.000426333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472470 RMS 0.000410080 Search for a saddle point. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09867 0.00894 0.01632 0.01770 0.02138 Eigenvalues --- 0.02301 0.02467 0.02830 0.03278 0.03728 Eigenvalues --- 0.03946 0.05174 0.05530 0.06323 0.08604 Eigenvalues --- 0.08983 0.09076 0.09609 0.09972 0.11137 Eigenvalues --- 0.11296 0.11659 0.14293 0.14657 0.16042 Eigenvalues --- 0.18548 0.19132 0.34057 0.35908 0.38910 Eigenvalues --- 0.39097 0.39812 0.39922 0.40271 0.40310 Eigenvalues --- 0.40375 0.40414 0.40873 0.46110 0.48374 Eigenvalues --- 0.54654 0.73557 Eigenvectors required to have negative eigenvalues: R9 A4 A13 A23 A11 1 -0.27037 0.26269 -0.23539 0.20501 -0.19412 D14 D25 D2 R14 R3 1 -0.19155 -0.19136 -0.18891 0.18032 -0.17662 RFO step: Lambda0=1.317015995D-05 Lambda=-9.34747457D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00630471 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 -0.00012 0.00000 -0.00008 -0.00008 2.03348 R2 2.02936 0.00002 0.00000 0.00046 0.00046 2.02982 R3 2.62476 -0.00093 0.00000 0.00055 0.00055 2.62531 R4 4.51950 0.00092 0.00000 0.00440 0.00440 4.52390 R5 2.03322 -0.00004 0.00000 -0.00019 -0.00019 2.03303 R6 2.62726 0.00042 0.00000 -0.00117 -0.00116 2.62609 R7 2.03371 0.00006 0.00000 -0.00030 -0.00030 2.03341 R8 2.02971 0.00024 0.00000 -0.00054 -0.00054 2.02916 R9 4.51005 -0.00024 0.00000 0.00389 0.00389 4.51394 R10 2.03329 0.00000 0.00000 0.00009 0.00009 2.03339 R11 2.02967 0.00014 0.00000 0.00054 0.00054 2.03020 R12 2.62417 -0.00027 0.00000 0.00098 0.00097 2.62514 R13 2.03327 0.00003 0.00000 -0.00014 -0.00014 2.03313 R14 2.62707 0.00063 0.00000 -0.00090 -0.00089 2.62617 R15 2.03335 0.00009 0.00000 0.00023 0.00023 2.03358 R16 2.02993 0.00018 0.00000 0.00048 0.00048 2.03041 A1 1.98845 -0.00022 0.00000 -0.00395 -0.00395 1.98450 A2 2.07794 -0.00005 0.00000 -0.00154 -0.00154 2.07640 A3 2.07449 0.00038 0.00000 0.00289 0.00287 2.07737 A4 0.99349 0.00147 0.00000 0.00348 0.00349 0.99698 A5 2.06277 -0.00008 0.00000 0.00010 0.00010 2.06287 A6 2.10545 -0.00028 0.00000 -0.00280 -0.00280 2.10265 A7 2.06017 0.00031 0.00000 0.00255 0.00255 2.06272 A8 2.07068 0.00018 0.00000 0.00486 0.00486 2.07553 A9 2.07995 -0.00058 0.00000 -0.00865 -0.00864 2.07131 A10 1.98002 0.00031 0.00000 0.00568 0.00568 1.98571 A11 0.99413 0.00017 0.00000 0.00034 0.00033 0.99446 A12 1.49370 -0.00001 0.00000 0.00124 0.00124 1.49495 A13 2.14012 -0.00004 0.00000 -0.00043 -0.00042 2.13970 A14 1.57671 0.00017 0.00000 0.00102 0.00100 1.57772 A15 1.98587 0.00012 0.00000 0.00035 0.00035 1.98622 A16 2.07874 -0.00008 0.00000 -0.00150 -0.00150 2.07724 A17 2.07567 -0.00012 0.00000 -0.00010 -0.00010 2.07557 A18 2.06127 0.00001 0.00000 0.00119 0.00118 2.06245 A19 2.10479 -0.00024 0.00000 -0.00138 -0.00139 2.10340 A20 2.05958 0.00027 0.00000 0.00264 0.00263 2.06221 A21 1.59152 -0.00071 0.00000 -0.00957 -0.00955 1.58197 A22 1.49240 -0.00005 0.00000 0.00108 0.00110 1.49350 A23 2.14252 0.00031 0.00000 -0.00187 -0.00188 2.14064 A24 2.07237 -0.00006 0.00000 0.00327 0.00325 2.07562 A25 2.07243 0.00048 0.00000 0.00322 0.00319 2.07561 A26 1.98512 -0.00019 0.00000 0.00015 0.00013 1.98525 D1 -1.81828 -0.00069 0.00000 -0.01149 -0.01150 -1.82978 D2 1.87571 -0.00087 0.00000 -0.00631 -0.00631 1.86939 D3 0.31079 0.00017 0.00000 0.00961 0.00961 0.32040 D4 3.09610 0.00009 0.00000 0.00967 0.00966 3.10577 D5 2.87159 0.00031 0.00000 0.00351 0.00350 2.87509 D6 -0.62628 0.00024 0.00000 0.00356 0.00355 -0.62273 D7 2.17224 0.00017 0.00000 -0.00011 -0.00010 2.17214 D8 0.15611 0.00004 0.00000 -0.00127 -0.00127 0.15484 D9 -2.03106 0.00007 0.00000 -0.00175 -0.00174 -2.03279 D10 -3.11082 0.00039 0.00000 0.00247 0.00246 -3.10836 D11 0.63293 0.00044 0.00000 -0.00283 -0.00283 0.63010 D12 -0.32499 0.00024 0.00000 0.00204 0.00204 -0.32296 D13 -2.86443 0.00029 0.00000 -0.00325 -0.00326 -2.86769 D14 -1.87517 -0.00115 0.00000 -0.00428 -0.00428 -1.87946 D15 1.83906 -0.00108 0.00000 -0.00936 -0.00937 1.82969 D16 2.01844 0.00054 0.00000 0.00762 0.00763 2.02607 D17 -2.19242 0.00054 0.00000 0.01162 0.01163 -2.18079 D18 -0.17754 0.00034 0.00000 0.01213 0.01211 -0.16543 D19 -1.16526 -0.00015 0.00000 -0.00259 -0.00258 -1.16784 D20 1.61139 0.00002 0.00000 0.00546 0.00546 1.61685 D21 0.32058 -0.00006 0.00000 -0.00054 -0.00054 0.32004 D22 3.09723 0.00011 0.00000 0.00751 0.00751 3.10474 D23 2.87942 -0.00017 0.00000 -0.00274 -0.00273 2.87669 D24 -0.62712 0.00000 0.00000 0.00531 0.00531 -0.62180 D25 -1.61376 -0.00020 0.00000 0.00043 0.00043 -1.61332 D26 -3.10651 0.00024 0.00000 0.00452 0.00454 -3.10197 D27 0.63681 -0.00011 0.00000 -0.00727 -0.00727 0.62954 D28 1.16324 -0.00009 0.00000 0.00818 0.00818 1.17142 D29 -0.32951 0.00035 0.00000 0.01227 0.01228 -0.31723 D30 -2.86938 0.00001 0.00000 0.00048 0.00047 -2.86890 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.024807 0.001800 NO RMS Displacement 0.006311 0.001200 NO Predicted change in Energy=-4.021995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478708 1.440189 -0.418886 2 1 0 0.534717 2.445514 -0.039258 3 1 0 0.177191 1.383511 -1.448277 4 6 0 1.351816 0.482394 0.081452 5 1 0 1.840041 0.680215 1.019495 6 6 0 1.278653 -0.834766 -0.355487 7 1 0 1.946573 -1.562452 0.071366 8 1 0 1.032368 -1.023739 -1.383423 9 6 0 -1.284704 0.834332 0.366173 10 1 0 -1.951114 1.565512 -0.057024 11 1 0 -1.029426 1.022990 1.392546 12 6 0 -1.357200 -0.480116 -0.077398 13 1 0 -1.846360 -0.673178 -1.016001 14 6 0 -0.482348 -1.440623 0.415915 15 1 0 -0.536832 -2.442744 0.027557 16 1 0 -0.184831 -1.391838 1.447195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076073 0.000000 3 H 1.074137 1.800280 0.000000 4 C 1.389253 2.129803 2.128808 0.000000 5 H 2.121256 2.437438 3.057710 1.075836 0.000000 6 C 2.412333 3.378413 2.707057 1.389669 2.121533 7 H 3.377991 4.250807 3.757489 2.129609 2.437182 8 H 2.703296 3.753685 2.555462 2.125169 3.054474 9 C 2.023117 2.463854 2.393943 2.675101 3.196031 10 H 2.459815 2.637058 2.549194 3.478745 4.039245 11 H 2.393702 2.553464 3.107438 2.771556 2.913846 12 C 2.678571 3.484267 2.776107 2.879310 3.573778 13 H 3.198251 4.043488 2.917463 3.573245 4.423174 14 C 3.149539 4.042729 3.447598 2.678435 3.202460 15 H 4.038292 5.004772 4.162708 3.482288 4.048004 16 H 3.455853 4.177626 4.027081 2.781957 2.928556 6 7 8 9 10 6 C 0.000000 7 H 1.076033 0.000000 8 H 1.073788 1.800665 0.000000 9 C 3.142846 4.033935 3.447077 0.000000 10 H 4.035073 4.999261 4.167100 1.076022 0.000000 11 H 3.440073 4.157715 4.018220 1.074337 1.801414 12 C 2.674104 3.479727 2.776916 1.389166 2.130198 13 H 3.198139 4.044690 2.923177 2.120955 2.437693 14 C 2.015750 2.456260 2.388676 2.412813 3.379023 15 H 2.455260 2.635172 2.542996 3.378343 4.251290 16 H 2.387840 2.542616 3.103139 2.708166 3.758770 11 12 13 14 15 11 H 0.000000 12 C 2.127791 0.000000 13 H 3.057036 1.075884 0.000000 14 C 2.706010 1.389711 2.121293 0.000000 15 H 3.757280 2.129772 2.436235 1.076122 0.000000 16 H 2.558851 2.128396 3.056876 1.074446 1.801022 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 1.016615 1.175103 -0.259681 2 1 0 1.374373 2.084181 0.191448 3 1 0 0.860773 1.251348 -1.319714 4 6 0 1.411956 -0.043548 0.277554 5 1 0 1.803323 -0.054273 1.279621 6 6 0 0.935038 -1.235843 -0.253635 7 1 0 1.233138 -2.164267 0.201351 8 1 0 0.782811 -1.302918 -1.314459 9 6 0 -0.937602 1.235298 0.260334 10 1 0 -1.233568 2.166361 -0.190609 11 1 0 -0.776962 1.298848 1.320691 12 6 0 -1.412015 0.045415 -0.277155 13 1 0 -1.802471 0.060924 -1.279568 14 6 0 -1.015055 -1.176261 0.253154 15 1 0 -1.369049 -2.082741 -0.206215 16 1 0 -0.865988 -1.258446 1.314031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905878 4.0345512 2.4717130 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 231.7615107126 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 -0.000716 0.000025 0.040633 Ang= -4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619315915 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.001171463 -0.000136468 0.000179498 2 1 -0.000374559 -0.000109925 0.000318572 3 1 0.000051423 -0.000315068 -0.000031701 4 6 -0.000678442 0.000782896 -0.000034451 5 1 0.000086136 0.000127921 -0.000060530 6 6 0.000001661 -0.000530718 -0.000290523 7 1 -0.000179640 -0.000136559 0.000103984 8 1 -0.000043208 -0.000243376 -0.000407225 9 6 -0.000826439 -0.000547986 0.000156813 10 1 0.000129174 0.000026685 -0.000107103 11 1 -0.000017240 -0.000073095 -0.000113419 12 6 -0.000105586 0.001122695 -0.000000478 13 1 -0.000111878 -0.000010834 0.000083783 14 6 0.001111689 -0.000081216 0.000226094 15 1 0.000071599 0.000049945 0.000006246 16 1 -0.000286152 0.000075102 -0.000029560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171463 RMS 0.000389247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787415 RMS 0.000253582 Search for a saddle point. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09537 0.00693 0.01072 0.01659 0.02160 Eigenvalues --- 0.02320 0.02420 0.02843 0.03332 0.03889 Eigenvalues --- 0.04197 0.05140 0.05527 0.08127 0.08726 Eigenvalues --- 0.08911 0.09198 0.09689 0.10005 0.10917 Eigenvalues --- 0.11182 0.11587 0.14382 0.14921 0.16030 Eigenvalues --- 0.18483 0.19158 0.34397 0.35723 0.38911 Eigenvalues --- 0.39098 0.39877 0.39919 0.40269 0.40317 Eigenvalues --- 0.40375 0.40399 0.40879 0.46116 0.48378 Eigenvalues --- 0.54620 0.74028 Eigenvectors required to have negative eigenvalues: R9 A4 D2 A13 D24 1 -0.28076 0.26651 -0.24097 -0.23618 0.21277 R4 D14 D6 D25 A23 1 0.21146 -0.20712 0.19988 -0.19727 0.19461 RFO step: Lambda0=1.304699135D-05 Lambda=-3.56350713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00677183 RMS(Int)= 0.00003166 Iteration 2 RMS(Cart)= 0.00003686 RMS(Int)= 0.00001940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00001 0.00000 -0.00034 -0.00034 2.03315 R2 2.02982 0.00014 0.00000 -0.00072 -0.00072 2.02910 R3 2.62531 -0.00075 0.00000 -0.00051 -0.00051 2.62480 R4 4.52390 0.00011 0.00000 -0.00196 -0.00195 4.52195 R5 2.03303 0.00001 0.00000 -0.00005 -0.00005 2.03299 R6 2.62609 0.00063 0.00000 -0.00008 -0.00008 2.62601 R7 2.03341 0.00002 0.00000 -0.00007 -0.00007 2.03333 R8 2.02916 0.00008 0.00000 0.00108 0.00109 2.03025 R9 4.51394 -0.00004 0.00000 0.00697 0.00696 4.52091 R10 2.03339 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R11 2.03020 -0.00013 0.00000 -0.00029 -0.00029 2.02991 R12 2.62514 -0.00079 0.00000 -0.00093 -0.00093 2.62422 R13 2.03313 -0.00002 0.00000 -0.00021 -0.00021 2.03291 R14 2.62617 0.00060 0.00000 -0.00052 -0.00052 2.62566 R15 2.03358 -0.00005 0.00000 -0.00037 -0.00037 2.03321 R16 2.03041 -0.00010 0.00000 -0.00070 -0.00070 2.02971 A1 1.98450 0.00028 0.00000 0.00291 0.00291 1.98740 A2 2.07640 0.00014 0.00000 0.00164 0.00165 2.07805 A3 2.07737 -0.00025 0.00000 -0.00621 -0.00622 2.07115 A4 0.99698 -0.00002 0.00000 -0.00107 -0.00107 0.99591 A5 2.06287 -0.00014 0.00000 0.00067 0.00067 2.06354 A6 2.10265 0.00006 0.00000 -0.00067 -0.00069 2.10196 A7 2.06272 0.00008 0.00000 0.00071 0.00072 2.06344 A8 2.07553 0.00002 0.00000 0.00407 0.00400 2.07953 A9 2.07131 0.00027 0.00000 0.00590 0.00584 2.07714 A10 1.98571 -0.00016 0.00000 0.00130 0.00120 1.98691 A11 0.99446 -0.00068 0.00000 0.00453 0.00452 0.99898 A12 1.49495 0.00020 0.00000 0.00106 0.00106 1.49601 A13 2.13970 -0.00015 0.00000 0.00017 0.00017 2.13987 A14 1.57772 -0.00014 0.00000 -0.00144 -0.00146 1.57626 A15 1.98622 0.00003 0.00000 0.00115 0.00114 1.98736 A16 2.07724 0.00011 0.00000 0.00126 0.00127 2.07851 A17 2.07557 -0.00006 0.00000 -0.00190 -0.00191 2.07366 A18 2.06245 0.00010 0.00000 0.00302 0.00300 2.06546 A19 2.10340 0.00001 0.00000 -0.00119 -0.00123 2.10218 A20 2.06221 -0.00009 0.00000 0.00190 0.00189 2.06410 A21 1.58197 0.00012 0.00000 -0.00541 -0.00544 1.57653 A22 1.49350 -0.00036 0.00000 -0.00172 -0.00169 1.49181 A23 2.14064 0.00039 0.00000 0.00049 0.00049 2.14113 A24 2.07562 -0.00001 0.00000 0.00318 0.00318 2.07879 A25 2.07561 -0.00015 0.00000 -0.00116 -0.00117 2.07445 A26 1.98525 0.00007 0.00000 0.00241 0.00240 1.98765 D1 -1.82978 0.00038 0.00000 0.00330 0.00329 -1.82649 D2 1.86939 0.00004 0.00000 0.00550 0.00549 1.87488 D3 0.32040 -0.00023 0.00000 -0.00009 -0.00009 0.32030 D4 3.10577 -0.00022 0.00000 0.00226 0.00226 3.10802 D5 2.87509 0.00016 0.00000 -0.00220 -0.00219 2.87290 D6 -0.62273 0.00018 0.00000 0.00016 0.00016 -0.62257 D7 2.17214 0.00008 0.00000 0.00019 0.00020 2.17234 D8 0.15484 -0.00007 0.00000 -0.00194 -0.00194 0.15291 D9 -2.03279 0.00019 0.00000 0.00154 0.00156 -2.03124 D10 -3.10836 0.00021 0.00000 0.00708 0.00711 -3.10125 D11 0.63010 0.00002 0.00000 -0.01350 -0.01351 0.61659 D12 -0.32296 0.00018 0.00000 0.00942 0.00945 -0.31351 D13 -2.86769 0.00000 0.00000 -0.01115 -0.01117 -2.87886 D14 -1.87946 0.00012 0.00000 0.01204 0.01207 -1.86739 D15 1.82969 -0.00011 0.00000 -0.00834 -0.00832 1.82137 D16 2.02607 0.00017 0.00000 0.00678 0.00676 2.03284 D17 -2.18079 0.00016 0.00000 0.01047 0.01047 -2.17032 D18 -0.16543 0.00008 0.00000 0.01233 0.01233 -0.15310 D19 -1.16784 -0.00040 0.00000 -0.01157 -0.01157 -1.17941 D20 1.61685 -0.00037 0.00000 0.00047 0.00047 1.61732 D21 0.32004 -0.00025 0.00000 -0.01121 -0.01121 0.30883 D22 3.10474 -0.00022 0.00000 0.00083 0.00082 3.10556 D23 2.87669 -0.00009 0.00000 -0.00991 -0.00991 2.86678 D24 -0.62180 -0.00006 0.00000 0.00213 0.00213 -0.61967 D25 -1.61332 -0.00051 0.00000 -0.00811 -0.00810 -1.62142 D26 -3.10197 -0.00016 0.00000 -0.00304 -0.00302 -3.10499 D27 0.62954 -0.00001 0.00000 -0.01189 -0.01189 0.61765 D28 1.17142 -0.00044 0.00000 0.00415 0.00415 1.17557 D29 -0.31723 -0.00009 0.00000 0.00922 0.00923 -0.30800 D30 -2.86890 0.00006 0.00000 0.00037 0.00036 -2.86854 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.024729 0.001800 NO RMS Displacement 0.006788 0.001200 NO Predicted change in Energy=-1.130462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478375 1.438665 -0.413556 2 1 0 0.530844 2.442625 -0.030332 3 1 0 0.182701 1.381903 -1.444237 4 6 0 1.353159 0.480537 0.082446 5 1 0 1.841088 0.674364 1.021447 6 6 0 1.283894 -0.833856 -0.363237 7 1 0 1.946555 -1.567113 0.062176 8 1 0 1.027798 -1.023324 -1.389284 9 6 0 -1.287321 0.835336 0.363060 10 1 0 -1.952015 1.566363 -0.062952 11 1 0 -1.036085 1.022796 1.390488 12 6 0 -1.355847 -0.478943 -0.080101 13 1 0 -1.848684 -0.677448 -1.015510 14 6 0 -0.482262 -1.436902 0.419600 15 1 0 -0.531790 -2.441051 0.036388 16 1 0 -0.183158 -1.378752 1.449548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 H 1.073755 1.801518 0.000000 4 C 1.388984 2.130426 2.124429 0.000000 5 H 2.121409 2.439206 3.054580 1.075809 0.000000 6 C 2.411585 3.378349 2.700143 1.389625 2.121920 7 H 3.378842 4.253328 3.751954 2.131994 2.440398 8 H 2.704681 3.755864 2.549965 2.129189 3.058629 9 C 2.021094 2.458426 2.392911 2.678948 3.200989 10 H 2.458867 2.633151 2.549310 3.482002 4.044653 11 H 2.391885 2.547530 3.106455 2.777320 2.921596 12 C 2.674469 3.478166 2.773219 2.878496 3.572663 13 H 3.202419 4.045687 2.924253 3.577462 4.426173 14 C 3.144179 4.034793 3.444085 2.675633 3.196501 15 H 4.034238 4.998393 4.161457 3.477187 4.038156 16 H 3.441893 4.159660 4.016100 2.772399 2.914812 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074363 1.801821 0.000000 9 C 3.150374 4.039833 3.447478 0.000000 10 H 4.040090 5.003316 4.164723 1.075967 0.000000 11 H 3.450364 4.167515 4.021611 1.074183 1.801911 12 C 2.678500 3.479973 2.773459 1.388675 2.130490 13 H 3.203587 4.044348 2.921213 2.122287 2.439822 14 C 2.023810 2.458427 2.392361 2.411303 3.378258 15 H 2.457536 2.628046 2.544564 3.378203 4.252796 16 H 2.394858 2.548717 3.106721 2.702188 3.753693 11 12 13 14 15 11 H 0.000000 12 C 2.126053 0.000000 13 H 3.056137 1.075771 0.000000 14 C 2.701750 1.389437 2.122126 0.000000 15 H 3.753150 2.131316 2.439466 1.075927 0.000000 16 H 2.549197 2.127130 3.056520 1.074075 1.801955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944540 1.230058 -0.255976 2 1 0 1.244668 2.158718 0.196865 3 1 0 0.790272 1.293749 -1.316680 4 6 0 1.411968 0.036456 0.278910 5 1 0 1.801614 0.046178 1.281630 6 6 0 1.010789 -1.180616 -0.258537 7 1 0 1.355782 -2.093158 0.195344 8 1 0 0.853118 -1.255441 -1.318630 9 6 0 -1.010141 1.180835 0.255512 10 1 0 -1.357644 2.091899 -0.199362 11 1 0 -0.857852 1.255214 1.316240 12 6 0 -1.410936 -0.036422 -0.279339 13 1 0 -1.807118 -0.049171 -1.279419 14 6 0 -0.945097 -1.229587 0.259072 15 1 0 -1.242509 -2.159334 -0.193406 16 1 0 -0.787073 -1.292998 1.319565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922498 4.0310151 2.4719832 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 231.7547360420 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 0.000561 0.000158 -0.029045 Ang= 3.33 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=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) = -231.619310160 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000115158 0.000238197 -0.000097764 2 1 -0.000076979 0.000013197 0.000082681 3 1 -0.000254531 0.000275012 -0.000351305 4 6 0.000338847 -0.000956756 -0.000268539 5 1 0.000116314 -0.000061598 -0.000043198 6 6 -0.000436675 0.000481093 0.000618106 7 1 0.000100887 0.000187126 0.000012318 8 1 0.000303405 0.000285479 0.000070802 9 6 0.000676290 0.000544888 -0.000115206 10 1 0.000010750 -0.000036244 -0.000009918 11 1 -0.000089740 0.000116211 0.000037695 12 6 -0.000330899 -0.001433088 0.000681497 13 1 0.000268792 0.000156575 -0.000159147 14 6 -0.000388975 0.000271571 -0.000552326 15 1 -0.000191216 -0.000010019 0.000049612 16 1 0.000068888 -0.000071643 0.000044694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433088 RMS 0.000371620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777705 RMS 0.000219824 Search for a saddle point. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10296 0.00859 0.01430 0.01649 0.02154 Eigenvalues --- 0.02286 0.02549 0.03132 0.03328 0.03908 Eigenvalues --- 0.04228 0.04915 0.05615 0.08460 0.08807 Eigenvalues --- 0.08839 0.09296 0.09662 0.10011 0.10894 Eigenvalues --- 0.11270 0.11564 0.14451 0.15084 0.16056 Eigenvalues --- 0.18443 0.19147 0.34512 0.35981 0.38913 Eigenvalues --- 0.39099 0.39880 0.39926 0.40269 0.40318 Eigenvalues --- 0.40383 0.40422 0.40884 0.46114 0.48377 Eigenvalues --- 0.54660 0.74262 Eigenvectors required to have negative eigenvalues: R9 R4 D14 A4 A13 1 -0.26680 0.26415 -0.23786 0.23354 -0.23011 D2 A11 A23 R14 D13 1 -0.21236 -0.21137 0.18580 0.18380 0.18305 RFO step: Lambda0=4.175572091D-06 Lambda=-2.85529129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337730 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00004 0.00000 0.00023 0.00023 2.03337 R2 2.02910 0.00023 0.00000 0.00059 0.00059 2.02969 R3 2.62480 0.00051 0.00000 0.00053 0.00053 2.62533 R4 4.52195 0.00002 0.00000 -0.00010 -0.00010 4.52185 R5 2.03299 0.00000 0.00000 0.00009 0.00009 2.03307 R6 2.62601 -0.00078 0.00000 -0.00030 -0.00030 2.62571 R7 2.03333 -0.00006 0.00000 0.00006 0.00006 2.03339 R8 2.03025 0.00004 0.00000 -0.00004 -0.00004 2.03022 R9 4.52091 0.00004 0.00000 -0.00178 -0.00179 4.51912 R10 2.03328 -0.00003 0.00000 0.00002 0.00002 2.03331 R11 2.02991 0.00004 0.00000 0.00010 0.00010 2.03002 R12 2.62422 0.00069 0.00000 0.00100 0.00100 2.62522 R13 2.03291 -0.00001 0.00000 0.00013 0.00013 2.03304 R14 2.62566 -0.00068 0.00000 0.00003 0.00003 2.62568 R15 2.03321 0.00000 0.00000 0.00017 0.00017 2.03338 R16 2.02971 0.00006 0.00000 0.00031 0.00031 2.03002 A1 1.98740 -0.00008 0.00000 -0.00092 -0.00093 1.98648 A2 2.07805 -0.00001 0.00000 -0.00092 -0.00093 2.07712 A3 2.07115 0.00015 0.00000 0.00392 0.00392 2.07506 A4 0.99591 -0.00005 0.00000 -0.00018 -0.00018 0.99573 A5 2.06354 0.00006 0.00000 -0.00069 -0.00069 2.06285 A6 2.10196 0.00009 0.00000 0.00081 0.00080 2.10276 A7 2.06344 -0.00015 0.00000 -0.00051 -0.00051 2.06293 A8 2.07953 -0.00011 0.00000 -0.00229 -0.00231 2.07722 A9 2.07714 -0.00030 0.00000 -0.00300 -0.00302 2.07412 A10 1.98691 0.00023 0.00000 -0.00045 -0.00047 1.98644 A11 0.99898 0.00028 0.00000 -0.00310 -0.00310 0.99588 A12 1.49601 -0.00025 0.00000 -0.00228 -0.00228 1.49373 A13 2.13987 0.00013 0.00000 0.00155 0.00155 2.14142 A14 1.57626 0.00015 0.00000 0.00269 0.00269 1.57894 A15 1.98736 -0.00003 0.00000 -0.00085 -0.00085 1.98651 A16 2.07851 -0.00005 0.00000 -0.00101 -0.00101 2.07750 A17 2.07366 0.00004 0.00000 0.00043 0.00042 2.07409 A18 2.06546 -0.00020 0.00000 -0.00220 -0.00222 2.06324 A19 2.10218 0.00006 0.00000 0.00060 0.00058 2.10276 A20 2.06410 0.00008 0.00000 -0.00124 -0.00126 2.06284 A21 1.57653 -0.00003 0.00000 0.00396 0.00395 1.58049 A22 1.49181 0.00034 0.00000 0.00134 0.00135 1.49315 A23 2.14113 -0.00024 0.00000 -0.00045 -0.00045 2.14068 A24 2.07879 -0.00006 0.00000 -0.00186 -0.00187 2.07692 A25 2.07445 0.00005 0.00000 0.00012 0.00011 2.07456 A26 1.98765 -0.00002 0.00000 -0.00132 -0.00133 1.98632 D1 -1.82649 -0.00006 0.00000 0.00168 0.00168 -1.82481 D2 1.87488 -0.00017 0.00000 -0.00150 -0.00151 1.87337 D3 0.32030 -0.00011 0.00000 -0.00439 -0.00439 0.31591 D4 3.10802 -0.00016 0.00000 -0.00575 -0.00575 3.10227 D5 2.87290 -0.00002 0.00000 -0.00092 -0.00092 2.87198 D6 -0.62257 -0.00007 0.00000 -0.00228 -0.00228 -0.62485 D7 2.17234 0.00002 0.00000 0.00175 0.00175 2.17409 D8 0.15291 0.00019 0.00000 0.00396 0.00396 0.15687 D9 -2.03124 -0.00004 0.00000 0.00059 0.00059 -2.03065 D10 -3.10125 -0.00010 0.00000 -0.00192 -0.00191 -3.10316 D11 0.61659 0.00017 0.00000 0.00900 0.00900 0.62558 D12 -0.31351 -0.00011 0.00000 -0.00332 -0.00331 -0.31682 D13 -2.87886 0.00016 0.00000 0.00760 0.00760 -2.87126 D14 -1.86739 -0.00026 0.00000 -0.00677 -0.00676 -1.87414 D15 1.82137 0.00009 0.00000 0.00413 0.00414 1.82551 D16 2.03284 -0.00011 0.00000 -0.00378 -0.00378 2.02905 D17 -2.17032 -0.00019 0.00000 -0.00605 -0.00605 -2.17637 D18 -0.15310 -0.00004 0.00000 -0.00684 -0.00684 -0.15994 D19 -1.17941 0.00040 0.00000 0.00782 0.00782 -1.17159 D20 1.61732 0.00021 0.00000 -0.00165 -0.00165 1.61567 D21 0.30883 0.00019 0.00000 0.00676 0.00675 0.31558 D22 3.10556 0.00000 0.00000 -0.00272 -0.00272 3.10284 D23 2.86678 0.00011 0.00000 0.00385 0.00384 2.87062 D24 -0.61967 -0.00008 0.00000 -0.00563 -0.00563 -0.62530 D25 -1.62142 0.00050 0.00000 0.00608 0.00608 -1.61534 D26 -3.10499 0.00013 0.00000 0.00226 0.00227 -3.10272 D27 0.61765 0.00021 0.00000 0.00838 0.00838 0.62603 D28 1.17557 0.00025 0.00000 -0.00357 -0.00357 1.17200 D29 -0.30800 -0.00012 0.00000 -0.00739 -0.00739 -0.31538 D30 -2.86854 -0.00004 0.00000 -0.00127 -0.00128 -2.86982 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.012165 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-1.220159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478292 1.439256 -0.416322 2 1 0 0.530283 2.442922 -0.031927 3 1 0 0.179626 1.384314 -1.446562 4 6 0 1.352763 0.481151 0.081063 5 1 0 1.841608 0.677310 1.019154 6 6 0 1.281384 -0.834671 -0.359545 7 1 0 1.946355 -1.564901 0.067544 8 1 0 1.031148 -1.024254 -1.386996 9 6 0 -1.285146 0.835235 0.364165 10 1 0 -1.950072 1.566265 -0.061511 11 1 0 -1.033740 1.023558 1.391451 12 6 0 -1.357047 -0.479822 -0.077815 13 1 0 -1.847440 -0.675267 -1.015231 14 6 0 -0.482117 -1.438722 0.417752 15 1 0 -0.534998 -2.441984 0.032418 16 1 0 -0.183644 -1.385190 1.448306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 H 1.074065 1.801334 0.000000 4 C 1.389265 2.130208 2.127344 0.000000 5 H 2.121269 2.437567 3.056435 1.075855 0.000000 6 C 2.412245 3.378477 2.705434 1.389467 2.121497 7 H 3.378505 4.251799 3.756556 2.130460 2.438041 8 H 2.704947 3.756113 2.555354 2.127176 3.056423 9 C 2.020821 2.457097 2.392860 2.676581 3.198522 10 H 2.457433 2.630886 2.546976 3.479442 4.041648 11 H 2.393134 2.546913 3.107527 2.776098 2.919952 12 C 2.676924 3.479448 2.776659 2.879546 3.574031 13 H 3.199833 4.042717 2.921800 3.574977 4.424620 14 C 3.146558 4.036623 3.447188 2.676949 3.199841 15 H 4.036353 5.000127 4.163967 3.480047 4.043749 16 H 3.448549 4.165960 4.022732 2.777252 2.922281 6 7 8 9 10 6 C 0.000000 7 H 1.076024 0.000000 8 H 1.074344 1.801552 0.000000 9 C 3.146334 4.036241 3.448113 0.000000 10 H 4.036784 5.000300 4.165978 1.075979 0.000000 11 H 3.446564 4.163390 4.022073 1.074238 1.801471 12 C 2.677052 3.480085 2.777380 1.389206 2.130357 13 H 3.200761 4.044345 2.923401 2.121444 2.438151 14 C 2.019654 2.456836 2.391416 2.412180 3.378541 15 H 2.456895 2.632038 2.545095 3.378305 4.251743 16 H 2.391171 2.544739 3.105629 2.705357 3.756448 11 12 13 14 15 11 H 0.000000 12 C 2.126834 0.000000 13 H 3.056180 1.075840 0.000000 14 C 2.704664 1.389452 2.121417 0.000000 15 H 3.755755 2.130256 2.437490 1.076017 0.000000 16 H 2.554988 2.127348 3.056341 1.074241 1.801390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978354 1.205042 -0.257665 2 1 0 1.302735 2.124746 0.197010 3 1 0 0.823811 1.276390 -1.318156 4 6 0 1.412698 -0.001090 0.277729 5 1 0 1.804019 -0.000769 1.279892 6 6 0 0.975654 -1.207201 -0.256040 7 1 0 1.298635 -2.127051 0.199357 8 1 0 0.821853 -1.278963 -1.316893 9 6 0 -0.975694 1.206908 0.257513 10 1 0 -1.298565 2.127465 -0.196426 11 1 0 -0.821188 1.277096 1.318263 12 6 0 -1.412785 0.001723 -0.277626 13 1 0 -1.805410 0.002577 -1.279263 14 6 0 -0.978020 -1.205270 0.255969 15 1 0 -1.302971 -2.124274 -0.199718 16 1 0 -0.824163 -1.277889 1.316653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910963 4.0334369 2.4716815 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 231.7587879149 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.000279 -0.000083 0.013586 Ang= -1.56 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322114 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000199626 0.000030435 0.000234786 2 1 0.000009010 -0.000013299 -0.000001405 3 1 -0.000056523 -0.000041760 -0.000103664 4 6 -0.000152482 0.000010465 -0.000034775 5 1 0.000019931 0.000008083 -0.000020636 6 6 -0.000112664 -0.000031719 -0.000145112 7 1 -0.000023541 0.000021445 0.000008092 8 1 0.000065569 -0.000005655 0.000048595 9 6 -0.000170652 -0.000132255 0.000033235 10 1 -0.000003648 -0.000010089 -0.000028338 11 1 0.000070081 0.000077251 -0.000027255 12 6 0.000062357 0.000055169 -0.000017413 13 1 0.000018947 0.000028350 -0.000018118 14 6 0.000104109 0.000000828 0.000048387 15 1 0.000005414 0.000011550 -0.000000084 16 1 -0.000035535 -0.000008800 0.000023705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234786 RMS 0.000074171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146799 RMS 0.000048490 Search for a saddle point. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09962 0.00843 0.01341 0.01686 0.02211 Eigenvalues --- 0.02546 0.02587 0.03265 0.03458 0.03941 Eigenvalues --- 0.04437 0.04772 0.05552 0.08442 0.08870 Eigenvalues --- 0.08995 0.09308 0.09658 0.10032 0.11089 Eigenvalues --- 0.11287 0.11753 0.14434 0.15299 0.16091 Eigenvalues --- 0.18389 0.19095 0.34843 0.36150 0.38914 Eigenvalues --- 0.39098 0.39900 0.39930 0.40268 0.40320 Eigenvalues --- 0.40384 0.40437 0.40877 0.46112 0.48373 Eigenvalues --- 0.54665 0.74900 Eigenvectors required to have negative eigenvalues: R9 R4 D14 A4 D2 1 0.27491 -0.25385 0.25145 -0.24360 0.22684 A13 A11 D13 D11 R14 1 0.21355 0.21318 -0.19691 -0.19132 -0.18545 RFO step: Lambda0=5.099009228D-07 Lambda=-1.38226999D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164570 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R2 2.02969 0.00015 0.00000 0.00046 0.00046 2.03015 R3 2.62533 -0.00014 0.00000 0.00012 0.00012 2.62545 R4 4.52185 -0.00001 0.00000 -0.00179 -0.00179 4.52006 R5 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R6 2.62571 0.00001 0.00000 -0.00049 -0.00049 2.62522 R7 2.03339 -0.00003 0.00000 -0.00009 -0.00009 2.03330 R8 2.03022 -0.00012 0.00000 -0.00026 -0.00026 2.02995 R9 4.51912 -0.00002 0.00000 0.00276 0.00276 4.52189 R10 2.03331 0.00001 0.00000 0.00005 0.00005 2.03336 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.62522 -0.00006 0.00000 0.00032 0.00032 2.62554 R13 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.62568 0.00003 0.00000 -0.00046 -0.00046 2.62522 R15 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R16 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 1.98648 0.00007 0.00000 -0.00001 -0.00001 1.98647 A2 2.07712 0.00005 0.00000 -0.00015 -0.00015 2.07697 A3 2.07506 -0.00011 0.00000 -0.00038 -0.00038 2.07468 A4 0.99573 0.00000 0.00000 0.00025 0.00025 0.99598 A5 2.06285 -0.00003 0.00000 -0.00011 -0.00011 2.06274 A6 2.10276 0.00004 0.00000 0.00053 0.00053 2.10329 A7 2.06293 0.00000 0.00000 -0.00005 -0.00005 2.06288 A8 2.07722 -0.00004 0.00000 -0.00011 -0.00011 2.07711 A9 2.07412 0.00005 0.00000 0.00025 0.00025 2.07437 A10 1.98644 -0.00002 0.00000 0.00045 0.00045 1.98689 A11 0.99588 -0.00012 0.00000 0.00008 0.00008 0.99596 A12 1.49373 0.00001 0.00000 -0.00139 -0.00139 1.49235 A13 2.14142 -0.00008 0.00000 -0.00071 -0.00071 2.14071 A14 1.57894 -0.00001 0.00000 0.00099 0.00099 1.57994 A15 1.98651 0.00000 0.00000 0.00007 0.00007 1.98658 A16 2.07750 0.00000 0.00000 -0.00059 -0.00058 2.07691 A17 2.07409 0.00004 0.00000 0.00092 0.00092 2.07501 A18 2.06324 -0.00003 0.00000 -0.00055 -0.00055 2.06269 A19 2.10276 0.00004 0.00000 0.00059 0.00059 2.10335 A20 2.06284 -0.00001 0.00000 0.00014 0.00014 2.06298 A21 1.58049 -0.00005 0.00000 -0.00172 -0.00172 1.57877 A22 1.49315 -0.00003 0.00000 0.00021 0.00021 1.49336 A23 2.14068 0.00008 0.00000 0.00009 0.00009 2.14077 A24 2.07692 -0.00001 0.00000 0.00038 0.00038 2.07730 A25 2.07456 0.00001 0.00000 0.00020 0.00020 2.07476 A26 1.98632 0.00000 0.00000 0.00032 0.00032 1.98663 D1 -1.82481 -0.00002 0.00000 -0.00030 -0.00031 -1.82511 D2 1.87337 -0.00005 0.00000 0.00068 0.00068 1.87405 D3 0.31591 -0.00001 0.00000 -0.00074 -0.00074 0.31518 D4 3.10227 0.00003 0.00000 0.00040 0.00040 3.10267 D5 2.87198 0.00003 0.00000 -0.00173 -0.00173 2.87025 D6 -0.62485 0.00006 0.00000 -0.00059 -0.00059 -0.62544 D7 2.17409 0.00005 0.00000 0.00271 0.00271 2.17680 D8 0.15687 0.00007 0.00000 0.00372 0.00372 0.16059 D9 -2.03065 0.00005 0.00000 0.00209 0.00209 -2.02856 D10 -3.10316 0.00000 0.00000 0.00034 0.00034 -3.10282 D11 0.62558 0.00002 0.00000 -0.00090 -0.00090 0.62468 D12 -0.31682 0.00003 0.00000 0.00146 0.00146 -0.31536 D13 -2.87126 0.00005 0.00000 0.00022 0.00022 -2.87104 D14 -1.87414 -0.00005 0.00000 0.00100 0.00100 -1.87315 D15 1.82551 -0.00001 0.00000 0.00000 0.00000 1.82551 D16 2.02905 0.00002 0.00000 0.00120 0.00120 2.03025 D17 -2.17637 0.00002 0.00000 0.00172 0.00172 -2.17465 D18 -0.15994 0.00001 0.00000 0.00226 0.00226 -0.15768 D19 -1.17159 -0.00004 0.00000 -0.00005 -0.00005 -1.17164 D20 1.61567 -0.00003 0.00000 0.00054 0.00054 1.61621 D21 0.31558 -0.00002 0.00000 -0.00106 -0.00106 0.31452 D22 3.10284 -0.00002 0.00000 -0.00047 -0.00047 3.10237 D23 2.87062 0.00005 0.00000 -0.00029 -0.00029 2.87033 D24 -0.62530 0.00005 0.00000 0.00029 0.00029 -0.62501 D25 -1.61534 -0.00007 0.00000 -0.00087 -0.00087 -1.61621 D26 -3.10272 -0.00001 0.00000 -0.00014 -0.00014 -3.10286 D27 0.62603 0.00000 0.00000 -0.00189 -0.00189 0.62414 D28 1.17200 -0.00007 0.00000 -0.00042 -0.00042 1.17158 D29 -0.31538 -0.00001 0.00000 0.00031 0.00031 -0.31507 D30 -2.86982 0.00000 0.00000 -0.00144 -0.00144 -2.87125 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005376 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-4.362320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478095 1.439371 -0.414799 2 1 0 0.530794 2.442549 -0.029277 3 1 0 0.179488 1.385807 -1.445382 4 6 0 1.352727 0.480443 0.080894 5 1 0 1.842837 0.675875 1.018478 6 6 0 1.281508 -0.834716 -0.360893 7 1 0 1.946634 -1.565147 0.065487 8 1 0 1.030137 -1.023617 -1.388048 9 6 0 -1.285665 0.835333 0.363359 10 1 0 -1.950334 1.565447 -0.064356 11 1 0 -1.035299 1.025553 1.390558 12 6 0 -1.356600 -0.480265 -0.077700 13 1 0 -1.846449 -0.676127 -1.015323 14 6 0 -0.482401 -1.438853 0.419071 15 1 0 -0.534745 -2.442387 0.034455 16 1 0 -0.183472 -1.384064 1.449421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074308 1.801520 0.000000 4 C 1.389329 2.130157 2.127368 0.000000 5 H 2.121257 2.437290 3.056361 1.075856 0.000000 6 C 2.412436 3.378462 2.705788 1.389205 2.121236 7 H 3.378522 4.251495 3.756815 2.130118 2.437447 8 H 2.705230 3.756316 2.555820 2.126982 3.056161 9 C 2.020208 2.456996 2.391911 2.677096 3.200333 10 H 2.456822 2.631831 2.544729 3.479733 4.043763 11 H 2.391844 2.544888 3.106131 2.777594 2.923078 12 C 2.676703 3.479575 2.777111 2.878986 3.574166 13 H 3.199916 4.043477 2.922489 3.574083 4.424374 14 C 3.146754 4.036441 3.448621 2.676892 3.199702 15 H 4.036795 5.000204 4.165948 3.479604 4.042865 16 H 3.447429 4.164095 4.022911 2.776537 2.921470 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074206 1.801662 0.000000 9 C 3.147059 4.037176 3.447616 0.000000 10 H 4.036523 5.000384 4.163967 1.076008 0.000000 11 H 3.449025 4.166469 4.023155 1.074246 1.801541 12 C 2.676835 3.479773 2.776464 1.389375 2.130173 13 H 3.199616 4.043017 2.921373 2.121262 2.437167 14 C 2.021064 2.457881 2.392879 2.412521 3.378512 15 H 2.457577 2.632063 2.546621 3.378684 4.251634 16 H 2.392736 2.546648 3.107088 2.705565 3.756719 11 12 13 14 15 11 H 0.000000 12 C 2.127558 0.000000 13 H 3.056459 1.075849 0.000000 14 C 2.706064 1.389207 2.121288 0.000000 15 H 3.757151 2.130246 2.437678 1.075988 0.000000 16 H 2.556429 2.127247 3.056408 1.074235 1.801547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975242 1.207579 -0.256268 2 1 0 1.297729 2.127387 0.199503 3 1 0 0.821192 1.279722 -1.317023 4 6 0 1.412523 0.001759 0.277603 5 1 0 1.804753 0.002038 1.279412 6 6 0 0.978942 -1.204854 -0.257172 7 1 0 1.304245 -2.124103 0.197670 8 1 0 0.824541 -1.276095 -1.317834 9 6 0 -0.978842 1.204989 0.256360 10 1 0 -1.303636 2.123818 -0.199770 11 1 0 -0.824958 1.277807 1.317030 12 6 0 -1.412401 -0.002148 -0.277689 13 1 0 -1.804522 -0.002918 -1.279533 14 6 0 -0.975564 -1.207529 0.257218 15 1 0 -1.297961 -2.127811 -0.197636 16 1 0 -0.820781 -1.278618 1.317865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903983 4.0333835 2.4714151 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 231.7526565382 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000030 0.000039 -0.001200 Ang= 0.14 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) = -231.619322369 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000105191 -0.000007207 -0.000075543 2 1 0.000006038 0.000000504 -0.000010465 3 1 0.000027750 0.000008753 0.000037605 4 6 0.000039555 -0.000038374 0.000047226 5 1 -0.000013473 -0.000011813 0.000009228 6 6 0.000060036 0.000153263 -0.000002900 7 1 -0.000017625 -0.000021458 -0.000001809 8 1 -0.000023320 -0.000067752 -0.000003177 9 6 0.000142653 0.000025378 -0.000049365 10 1 -0.000012247 -0.000012624 0.000029911 11 1 -0.000029118 -0.000030124 0.000005618 12 6 -0.000040920 -0.000043374 0.000064099 13 1 0.000026796 -0.000008245 -0.000010422 14 6 -0.000070884 0.000048101 -0.000023819 15 1 -0.000006174 0.000009165 -0.000006865 16 1 0.000016122 -0.000004194 -0.000009322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153263 RMS 0.000045950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091317 RMS 0.000025259 Search for a saddle point. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10650 0.01126 0.01390 0.01683 0.02403 Eigenvalues --- 0.02478 0.02571 0.03349 0.03605 0.04004 Eigenvalues --- 0.04511 0.04715 0.05622 0.08395 0.08888 Eigenvalues --- 0.09108 0.09309 0.09677 0.10144 0.11132 Eigenvalues --- 0.11351 0.11964 0.14460 0.15468 0.16099 Eigenvalues --- 0.18372 0.19249 0.35135 0.36132 0.38916 Eigenvalues --- 0.39100 0.39920 0.39933 0.40266 0.40322 Eigenvalues --- 0.40383 0.40429 0.40888 0.46143 0.48372 Eigenvalues --- 0.54682 0.75215 Eigenvectors required to have negative eigenvalues: R9 R4 D14 A4 D2 1 0.30712 -0.25252 0.24911 -0.24873 0.24588 A11 A13 R14 D5 D6 1 0.20102 0.19255 -0.18908 -0.18806 -0.18393 RFO step: Lambda0=1.336578431D-07 Lambda=-3.75868245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056963 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R2 2.03015 -0.00006 0.00000 -0.00013 -0.00013 2.03001 R3 2.62545 0.00004 0.00000 -0.00010 -0.00010 2.62535 R4 4.52006 -0.00002 0.00000 0.00009 0.00009 4.52015 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62522 -0.00005 0.00000 0.00017 0.00017 2.62539 R7 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R8 2.02995 0.00003 0.00000 0.00006 0.00006 2.03001 R9 4.52189 0.00001 0.00000 -0.00117 -0.00117 4.52072 R10 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R11 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R12 2.62554 -0.00002 0.00000 -0.00023 -0.00023 2.62531 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62522 -0.00009 0.00000 0.00011 0.00011 2.62533 R15 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R16 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 A1 1.98647 -0.00002 0.00000 -0.00008 -0.00008 1.98639 A2 2.07697 -0.00001 0.00000 0.00004 0.00004 2.07700 A3 2.07468 0.00003 0.00000 0.00025 0.00025 2.07493 A4 0.99598 -0.00007 0.00000 0.00007 0.00007 0.99605 A5 2.06274 0.00002 0.00000 0.00005 0.00005 2.06279 A6 2.10329 -0.00003 0.00000 -0.00005 -0.00005 2.10324 A7 2.06288 0.00000 0.00000 -0.00006 -0.00006 2.06282 A8 2.07711 0.00001 0.00000 -0.00004 -0.00004 2.07707 A9 2.07437 0.00004 0.00000 0.00053 0.00053 2.07490 A10 1.98689 -0.00002 0.00000 -0.00042 -0.00042 1.98647 A11 0.99596 0.00000 0.00000 0.00003 0.00003 0.99599 A12 1.49235 0.00000 0.00000 0.00055 0.00055 1.49290 A13 2.14071 0.00003 0.00000 0.00034 0.00034 2.14105 A14 1.57994 0.00003 0.00000 -0.00021 -0.00021 1.57973 A15 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A16 2.07691 -0.00001 0.00000 0.00006 0.00006 2.07697 A17 2.07501 -0.00002 0.00000 -0.00033 -0.00033 2.07468 A18 2.06269 0.00003 0.00000 0.00014 0.00014 2.06283 A19 2.10335 -0.00003 0.00000 -0.00027 -0.00027 2.10308 A20 2.06298 0.00000 0.00000 -0.00016 -0.00016 2.06281 A21 1.57877 0.00002 0.00000 0.00074 0.00074 1.57951 A22 1.49336 0.00000 0.00000 -0.00046 -0.00046 1.49290 A23 2.14077 -0.00003 0.00000 0.00022 0.00022 2.14099 A24 2.07730 0.00000 0.00000 -0.00022 -0.00022 2.07708 A25 2.07476 0.00000 0.00000 -0.00002 -0.00003 2.07474 A26 1.98663 0.00000 0.00000 -0.00011 -0.00011 1.98653 D1 -1.82511 0.00000 0.00000 -0.00005 -0.00005 -1.82517 D2 1.87405 0.00001 0.00000 -0.00041 -0.00041 1.87364 D3 0.31518 0.00001 0.00000 0.00032 0.00032 0.31550 D4 3.10267 0.00000 0.00000 0.00011 0.00011 3.10279 D5 2.87025 -0.00001 0.00000 0.00066 0.00066 2.87091 D6 -0.62544 -0.00001 0.00000 0.00046 0.00046 -0.62499 D7 2.17680 -0.00002 0.00000 -0.00063 -0.00063 2.17617 D8 0.16059 -0.00003 0.00000 -0.00099 -0.00099 0.15960 D9 -2.02856 -0.00003 0.00000 -0.00057 -0.00057 -2.02913 D10 -3.10282 0.00001 0.00000 0.00018 0.00018 -3.10264 D11 0.62468 -0.00004 0.00000 0.00020 0.00020 0.62489 D12 -0.31536 0.00000 0.00000 0.00000 0.00000 -0.31536 D13 -2.87104 -0.00004 0.00000 0.00002 0.00002 -2.87102 D14 -1.87315 0.00002 0.00000 -0.00028 -0.00028 -1.87342 D15 1.82551 -0.00003 0.00000 -0.00036 -0.00036 1.82515 D16 2.03025 -0.00002 0.00000 -0.00079 -0.00079 2.02946 D17 -2.17465 -0.00002 0.00000 -0.00106 -0.00106 -2.17571 D18 -0.15768 -0.00002 0.00000 -0.00145 -0.00145 -0.15913 D19 -1.17164 0.00003 0.00000 0.00086 0.00086 -1.17078 D20 1.61621 0.00001 0.00000 -0.00009 -0.00009 1.61612 D21 0.31452 0.00004 0.00000 0.00137 0.00137 0.31589 D22 3.10237 0.00002 0.00000 0.00042 0.00042 3.10278 D23 2.87033 -0.00001 0.00000 0.00074 0.00074 2.87107 D24 -0.62501 -0.00003 0.00000 -0.00022 -0.00022 -0.62523 D25 -1.61621 0.00002 0.00000 0.00007 0.00007 -1.61614 D26 -3.10286 0.00001 0.00000 0.00017 0.00017 -3.10269 D27 0.62414 0.00000 0.00000 0.00085 0.00085 0.62499 D28 1.17158 0.00001 0.00000 -0.00083 -0.00083 1.17075 D29 -0.31507 0.00000 0.00000 -0.00072 -0.00072 -0.31579 D30 -2.87125 -0.00001 0.00000 -0.00004 -0.00004 -2.87130 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-1.211070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478112 1.439419 -0.415242 2 1 0 0.530794 2.442750 -0.030119 3 1 0 0.179216 1.385516 -1.445650 4 6 0 1.352617 0.480674 0.080874 5 1 0 1.842445 0.676256 1.018567 6 6 0 1.281411 -0.834690 -0.360591 7 1 0 1.946355 -1.565048 0.066256 8 1 0 1.030414 -1.024423 -1.387716 9 6 0 -1.285444 0.835280 0.363626 10 1 0 -1.950426 1.565543 -0.063309 11 1 0 -1.034806 1.024858 1.390873 12 6 0 -1.356722 -0.480081 -0.077698 13 1 0 -1.846167 -0.675687 -1.015585 14 6 0 -0.482242 -1.438683 0.418709 15 1 0 -0.534719 -2.442094 0.033773 16 1 0 -0.183586 -1.384391 1.449178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074237 1.801410 0.000000 4 C 1.389274 2.130130 2.127412 0.000000 5 H 2.121233 2.437349 3.056426 1.075849 0.000000 6 C 2.412435 3.378498 2.705827 1.389296 2.121272 7 H 3.378520 4.251534 3.756922 2.130192 2.437445 8 H 2.705782 3.756857 2.556501 2.127413 3.056452 9 C 2.020333 2.457177 2.391959 2.676763 3.199675 10 H 2.457145 2.631929 2.545320 3.479630 4.043161 11 H 2.392243 2.545730 3.106410 2.777053 2.922106 12 C 2.676756 3.479644 2.776841 2.879012 3.574014 13 H 3.199431 4.042986 2.921590 3.573740 4.423956 14 C 3.146621 4.036485 3.448110 2.676709 3.199526 15 H 4.036530 5.000110 4.165211 3.479487 4.042874 16 H 3.447869 4.164813 4.022938 2.776804 2.921727 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074236 1.801460 0.000000 9 C 3.146750 4.036649 3.448027 0.000000 10 H 4.036615 5.000229 4.165019 1.075992 0.000000 11 H 3.448246 4.165278 4.023088 1.074241 1.801484 12 C 2.676848 3.479683 2.776845 1.389252 2.130087 13 H 3.199382 4.042842 2.921441 2.121240 2.437378 14 C 2.020541 2.457290 2.392260 2.412276 3.378355 15 H 2.457152 2.631728 2.545596 3.378398 4.251447 16 H 2.392415 2.545930 3.106660 2.705449 3.756521 11 12 13 14 15 11 H 0.000000 12 C 2.127245 0.000000 13 H 3.056338 1.075849 0.000000 14 C 2.705451 1.389263 2.121239 0.000000 15 H 3.756536 2.130166 2.437466 1.075994 0.000000 16 H 2.555867 2.127293 3.056386 1.074248 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976226 1.206828 -0.256653 2 1 0 1.299498 2.126543 0.198744 3 1 0 0.821840 1.278871 -1.317294 4 6 0 1.412464 0.000874 0.277625 5 1 0 1.804450 0.001076 1.279523 6 6 0 0.977871 -1.205607 -0.256861 7 1 0 1.302256 -2.124990 0.198420 8 1 0 0.823504 -1.277629 -1.317506 9 6 0 -0.977807 1.205543 0.256670 10 1 0 -1.302247 2.124850 -0.198710 11 1 0 -0.823843 1.277534 1.317380 12 6 0 -1.412485 -0.000915 -0.277686 13 1 0 -1.804096 -0.001262 -1.279730 14 6 0 -0.976266 -1.206733 0.256887 15 1 0 -1.299397 -2.126596 -0.198306 16 1 0 -0.821984 -1.278332 1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906600 4.0337598 2.4716596 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 231.7596057561 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000380 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322455 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036752 0.000012782 -0.000004195 2 1 -0.000004475 -0.000002799 0.000007020 3 1 0.000023914 -0.000013559 -0.000008701 4 6 0.000019504 -0.000044102 -0.000033292 5 1 -0.000002103 -0.000004339 0.000001047 6 6 -0.000003292 0.000042446 0.000028689 7 1 -0.000004666 0.000004365 0.000003803 8 1 -0.000000410 0.000015055 -0.000002114 9 6 -0.000009290 0.000031336 0.000023167 10 1 0.000008685 0.000012072 0.000000270 11 1 0.000000861 0.000004644 0.000000490 12 6 0.000038621 -0.000039540 -0.000013137 13 1 -0.000009385 -0.000003700 0.000003940 14 6 -0.000025593 -0.000014636 -0.000000119 15 1 0.000001140 0.000000198 0.000001577 16 1 0.000003242 -0.000000223 -0.000008445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044102 RMS 0.000017659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052398 RMS 0.000011650 Search for a saddle point. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09927 0.00829 0.01600 0.01732 0.02371 Eigenvalues --- 0.02579 0.02828 0.03250 0.03633 0.04107 Eigenvalues --- 0.04590 0.04784 0.05586 0.08300 0.08916 Eigenvalues --- 0.09161 0.09474 0.09681 0.10187 0.11157 Eigenvalues --- 0.11389 0.12130 0.14413 0.15593 0.16088 Eigenvalues --- 0.18379 0.19363 0.35259 0.36093 0.38920 Eigenvalues --- 0.39100 0.39926 0.39948 0.40265 0.40324 Eigenvalues --- 0.40385 0.40420 0.40895 0.46236 0.48371 Eigenvalues --- 0.54683 0.75367 Eigenvectors required to have negative eigenvalues: R9 R4 D14 D2 A4 1 -0.29672 0.27790 -0.26126 -0.24884 0.24601 A11 D5 A13 R14 D11 1 -0.20982 0.19448 -0.19137 0.18755 0.18253 RFO step: Lambda0=1.216160993D-08 Lambda=-8.97439238D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036819 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R2 2.03001 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R3 2.62535 0.00001 0.00000 -0.00001 -0.00001 2.62533 R4 4.52015 0.00000 0.00000 0.00056 0.00056 4.52070 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62539 -0.00005 0.00000 -0.00010 -0.00010 2.62528 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03001 R9 4.52072 0.00000 0.00000 -0.00010 -0.00010 4.52061 R10 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R12 2.62531 0.00004 0.00000 0.00012 0.00012 2.62542 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R14 2.62533 -0.00002 0.00000 0.00004 0.00004 2.62537 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03003 A1 1.98639 0.00001 0.00000 0.00024 0.00024 1.98663 A2 2.07700 0.00000 0.00000 0.00009 0.00009 2.07710 A3 2.07493 -0.00002 0.00000 -0.00039 -0.00039 2.07454 A4 0.99605 -0.00003 0.00000 -0.00029 -0.00029 0.99576 A5 2.06279 0.00000 0.00000 0.00008 0.00008 2.06287 A6 2.10324 0.00000 0.00000 -0.00019 -0.00019 2.10305 A7 2.06282 0.00000 0.00000 0.00004 0.00004 2.06286 A8 2.07707 0.00000 0.00000 -0.00002 -0.00002 2.07705 A9 2.07490 -0.00001 0.00000 -0.00024 -0.00024 2.07467 A10 1.98647 0.00001 0.00000 0.00009 0.00009 1.98656 A11 0.99599 -0.00001 0.00000 -0.00009 -0.00009 0.99590 A12 1.49290 0.00000 0.00000 0.00015 0.00015 1.49304 A13 2.14105 0.00001 0.00000 -0.00009 -0.00009 2.14097 A14 1.57973 -0.00001 0.00000 -0.00045 -0.00045 1.57928 A15 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A16 2.07697 0.00001 0.00000 0.00013 0.00013 2.07710 A17 2.07468 0.00001 0.00000 0.00017 0.00017 2.07485 A18 2.06283 -0.00001 0.00000 -0.00007 -0.00007 2.06276 A19 2.10308 0.00001 0.00000 0.00008 0.00008 2.10317 A20 2.06281 -0.00001 0.00000 -0.00004 -0.00004 2.06277 A21 1.57951 -0.00002 0.00000 0.00014 0.00014 1.57964 A22 1.49290 0.00001 0.00000 -0.00004 -0.00004 1.49286 A23 2.14099 -0.00001 0.00000 -0.00011 -0.00011 2.14088 A24 2.07708 0.00000 0.00000 -0.00004 -0.00004 2.07704 A25 2.07474 0.00000 0.00000 0.00007 0.00007 2.07481 A26 1.98653 0.00000 0.00000 -0.00004 -0.00004 1.98649 D1 -1.82517 0.00001 0.00000 0.00005 0.00005 -1.82512 D2 1.87364 0.00001 0.00000 0.00011 0.00011 1.87375 D3 0.31550 0.00000 0.00000 0.00012 0.00012 0.31562 D4 3.10279 -0.00001 0.00000 -0.00011 -0.00011 3.10268 D5 2.87091 0.00000 0.00000 0.00009 0.00009 2.87100 D6 -0.62499 -0.00001 0.00000 -0.00013 -0.00013 -0.62512 D7 2.17617 -0.00001 0.00000 -0.00079 -0.00079 2.17539 D8 0.15960 0.00000 0.00000 -0.00081 -0.00081 0.15879 D9 -2.02913 -0.00001 0.00000 -0.00062 -0.00062 -2.02975 D10 -3.10264 0.00000 0.00000 0.00014 0.00014 -3.10250 D11 0.62489 0.00000 0.00000 0.00040 0.00040 0.62529 D12 -0.31536 0.00000 0.00000 -0.00008 -0.00008 -0.31543 D13 -2.87102 0.00000 0.00000 0.00019 0.00019 -2.87083 D14 -1.87342 -0.00001 0.00000 -0.00032 -0.00032 -1.87375 D15 1.82515 -0.00001 0.00000 -0.00005 -0.00005 1.82510 D16 2.02946 -0.00001 0.00000 -0.00023 -0.00023 2.02923 D17 -2.17571 0.00000 0.00000 -0.00028 -0.00028 -2.17599 D18 -0.15913 0.00000 0.00000 -0.00038 -0.00038 -0.15951 D19 -1.17078 0.00000 0.00000 0.00001 0.00001 -1.17077 D20 1.61612 0.00000 0.00000 -0.00008 -0.00008 1.61604 D21 0.31589 -0.00001 0.00000 -0.00008 -0.00008 0.31581 D22 3.10278 -0.00001 0.00000 -0.00017 -0.00017 3.10262 D23 2.87107 0.00000 0.00000 0.00036 0.00036 2.87142 D24 -0.62523 0.00000 0.00000 0.00027 0.00027 -0.62496 D25 -1.61614 0.00001 0.00000 0.00020 0.00020 -1.61594 D26 -3.10269 0.00001 0.00000 0.00017 0.00017 -3.10251 D27 0.62499 0.00000 0.00000 0.00019 0.00019 0.62519 D28 1.17075 0.00001 0.00000 0.00011 0.00011 1.17086 D29 -0.31579 0.00001 0.00000 0.00008 0.00008 -0.31571 D30 -2.87130 0.00000 0.00000 0.00010 0.00010 -2.87120 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-3.879566D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,9) 2.392 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8116 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0036 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8848 -DE/DX = 0.0 ! ! A4 A(1,3,9) 57.0695 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.1891 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.507 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.1909 -DE/DX = 0.0 ! ! A8 A(4,6,7) 119.0074 -DE/DX = 0.0 ! ! A9 A(4,6,8) 118.8831 -DE/DX = 0.0 ! ! A10 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A11 A(6,8,14) 57.0662 -DE/DX = 0.0 ! ! A12 A(3,9,10) 85.5368 -DE/DX = 0.0 ! ! A13 A(3,9,11) 122.6732 -DE/DX = 0.0 ! ! A14 A(3,9,12) 90.5117 -DE/DX = 0.0 ! ! A15 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A16 A(10,9,12) 119.0017 -DE/DX = 0.0 ! ! A17 A(11,9,12) 118.8706 -DE/DX = 0.0 ! ! A18 A(9,12,13) 118.1915 -DE/DX = 0.0 ! ! A19 A(9,12,14) 120.4977 -DE/DX = 0.0 ! ! A20 A(13,12,14) 118.1906 -DE/DX = 0.0 ! ! A21 A(8,14,12) 90.4991 -DE/DX = 0.0 ! ! A22 A(8,14,15) 85.5369 -DE/DX = 0.0 ! ! A23 A(8,14,16) 122.6697 -DE/DX = 0.0 ! ! A24 A(12,14,15) 119.0081 -DE/DX = 0.0 ! ! A25 A(12,14,16) 118.8737 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,3,9) -104.5743 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) 107.3516 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 18.0767 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 177.7766 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 164.4911 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -35.809 -DE/DX = 0.0 ! ! D7 D(1,3,9,10) 124.6856 -DE/DX = 0.0 ! ! D8 D(1,3,9,11) 9.1443 -DE/DX = 0.0 ! ! D9 D(1,3,9,12) -116.2605 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) -177.7682 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) 35.8033 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -18.0687 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -164.4971 -DE/DX = 0.0 ! ! D14 D(4,6,8,14) -107.3392 -DE/DX = 0.0 ! ! D15 D(7,6,8,14) 104.5734 -DE/DX = 0.0 ! ! D16 D(6,8,14,12) 116.2795 -DE/DX = 0.0 ! ! D17 D(6,8,14,15) -124.6591 -DE/DX = 0.0 ! ! D18 D(6,8,14,16) -9.1175 -DE/DX = 0.0 ! ! D19 D(3,9,12,13) -67.0805 -DE/DX = 0.0 ! ! D20 D(3,9,12,14) 92.5967 -DE/DX = 0.0 ! ! D21 D(10,9,12,13) 18.0993 -DE/DX = 0.0 ! ! D22 D(10,9,12,14) 177.7765 -DE/DX = 0.0 ! ! D23 D(11,9,12,13) 164.4999 -DE/DX = 0.0 ! ! D24 D(11,9,12,14) -35.8229 -DE/DX = 0.0 ! ! D25 D(9,12,14,8) -92.5981 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -177.7709 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 35.8095 -DE/DX = 0.0 ! ! D28 D(13,12,14,8) 67.0793 -DE/DX = 0.0 ! ! D29 D(13,12,14,15) -18.0934 -DE/DX = 0.0 ! ! D30 D(13,12,14,16) -164.5131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478112 1.439419 -0.415242 2 1 0 0.530794 2.442750 -0.030119 3 1 0 0.179216 1.385516 -1.445650 4 6 0 1.352617 0.480674 0.080874 5 1 0 1.842445 0.676256 1.018567 6 6 0 1.281411 -0.834690 -0.360591 7 1 0 1.946355 -1.565048 0.066256 8 1 0 1.030414 -1.024423 -1.387716 9 6 0 -1.285444 0.835280 0.363626 10 1 0 -1.950426 1.565543 -0.063309 11 1 0 -1.034806 1.024858 1.390873 12 6 0 -1.356722 -0.480081 -0.077698 13 1 0 -1.846167 -0.675687 -1.015585 14 6 0 -0.482242 -1.438683 0.418709 15 1 0 -0.534719 -2.442094 0.033773 16 1 0 -0.183586 -1.384391 1.449178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074237 1.801410 0.000000 4 C 1.389274 2.130130 2.127412 0.000000 5 H 2.121233 2.437349 3.056426 1.075849 0.000000 6 C 2.412435 3.378498 2.705827 1.389296 2.121272 7 H 3.378520 4.251534 3.756922 2.130192 2.437445 8 H 2.705782 3.756857 2.556501 2.127413 3.056452 9 C 2.020333 2.457177 2.391959 2.676763 3.199675 10 H 2.457145 2.631929 2.545320 3.479630 4.043161 11 H 2.392243 2.545730 3.106410 2.777053 2.922106 12 C 2.676756 3.479644 2.776841 2.879012 3.574014 13 H 3.199431 4.042986 2.921590 3.573740 4.423956 14 C 3.146621 4.036485 3.448110 2.676709 3.199526 15 H 4.036530 5.000110 4.165211 3.479487 4.042874 16 H 3.447869 4.164813 4.022938 2.776804 2.921727 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074236 1.801460 0.000000 9 C 3.146750 4.036649 3.448027 0.000000 10 H 4.036615 5.000229 4.165019 1.075992 0.000000 11 H 3.448246 4.165278 4.023088 1.074241 1.801484 12 C 2.676848 3.479683 2.776845 1.389252 2.130087 13 H 3.199382 4.042842 2.921441 2.121240 2.437378 14 C 2.020541 2.457290 2.392260 2.412276 3.378355 15 H 2.457152 2.631728 2.545596 3.378398 4.251447 16 H 2.392415 2.545930 3.106660 2.705449 3.756521 11 12 13 14 15 11 H 0.000000 12 C 2.127245 0.000000 13 H 3.056338 1.075849 0.000000 14 C 2.705451 1.389263 2.121239 0.000000 15 H 3.756536 2.130166 2.437466 1.075994 0.000000 16 H 2.555867 2.127293 3.056386 1.074248 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976226 1.206828 -0.256653 2 1 0 1.299498 2.126543 0.198744 3 1 0 0.821840 1.278871 -1.317294 4 6 0 1.412464 0.000874 0.277625 5 1 0 1.804450 0.001076 1.279523 6 6 0 0.977871 -1.205607 -0.256861 7 1 0 1.302256 -2.124990 0.198420 8 1 0 0.823504 -1.277629 -1.317506 9 6 0 -0.977807 1.205543 0.256670 10 1 0 -1.302247 2.124850 -0.198710 11 1 0 -0.823843 1.277534 1.317380 12 6 0 -1.412485 -0.000915 -0.277686 13 1 0 -1.804096 -0.001262 -1.279730 14 6 0 -0.976266 -1.206733 0.256887 15 1 0 -1.299397 -2.126596 -0.198306 16 1 0 -0.821984 -1.278332 1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906600 4.0337598 2.4716596 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12132 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61265 1.62737 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95842 2.00061 2.28240 2.30807 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373146 0.387642 0.397082 0.438415 -0.042380 -0.112820 2 H 0.387642 0.471778 -0.024084 -0.044487 -0.002379 0.003385 3 H 0.397082 -0.024084 0.474389 -0.049707 0.002273 0.000556 4 C 0.438415 -0.044487 -0.049707 5.303709 0.407692 0.438494 5 H -0.042380 -0.002379 0.002273 0.407692 0.468711 -0.042372 6 C -0.112820 0.003385 0.000556 0.438494 -0.042372 5.373078 7 H 0.003384 -0.000062 -0.000042 -0.044483 -0.002378 0.387636 8 H 0.000556 -0.000042 0.001853 -0.049712 0.002273 0.397083 9 C 0.093360 -0.010546 -0.021022 -0.055810 0.000217 -0.018444 10 H -0.010554 -0.000292 -0.000564 0.001083 -0.000016 0.000187 11 H -0.021006 -0.000563 0.000960 -0.006385 0.000397 0.000461 12 C -0.055823 0.001084 -0.006389 -0.052665 0.000010 -0.055798 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C -0.018449 0.000187 0.000461 -0.055808 0.000217 0.093274 15 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010549 16 H 0.000461 -0.000011 -0.000005 -0.006388 0.000397 -0.020992 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093360 -0.010554 -0.021006 -0.055823 2 H -0.000062 -0.000042 -0.010546 -0.000292 -0.000563 0.001084 3 H -0.000042 0.001853 -0.021022 -0.000564 0.000960 -0.006389 4 C -0.044483 -0.049712 -0.055810 0.001083 -0.006385 -0.052665 5 H -0.002378 0.002273 0.000217 -0.000016 0.000397 0.000010 6 C 0.387636 0.397083 -0.018444 0.000187 0.000461 -0.055798 7 H 0.471761 -0.024082 0.000187 0.000000 -0.000011 0.001083 8 H -0.024082 0.474371 0.000460 -0.000011 -0.000005 -0.006388 9 C 0.000187 0.000460 5.373194 0.387648 0.397081 0.438400 10 H 0.000000 -0.000011 0.387648 0.471773 -0.024075 -0.044490 11 H -0.000011 -0.000005 0.397081 -0.024075 0.474399 -0.049733 12 C 0.001083 -0.006388 0.438400 -0.044490 -0.049733 5.303776 13 H -0.000016 0.000398 -0.042382 -0.002380 0.002275 0.407693 14 C -0.010537 -0.021000 -0.112876 0.003387 0.000552 0.438496 15 H -0.000292 -0.000563 0.003386 -0.000062 -0.000042 -0.044481 16 H -0.000562 0.000959 0.000553 -0.000042 0.001856 -0.049731 13 14 15 16 1 C 0.000217 -0.018449 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000398 0.000461 -0.000011 -0.000005 4 C 0.000010 -0.055808 0.001083 -0.006388 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000216 0.093274 -0.010549 -0.020992 7 H -0.000016 -0.010537 -0.000292 -0.000562 8 H 0.000398 -0.021000 -0.000563 0.000959 9 C -0.042382 -0.112876 0.003386 0.000553 10 H -0.002380 0.003387 -0.000062 -0.000042 11 H 0.002275 0.000552 -0.000042 0.001856 12 C 0.407693 0.438496 -0.044481 -0.049731 13 H 0.468748 -0.042380 -0.002378 0.002274 14 C -0.042380 5.373131 0.387641 0.397082 15 H -0.002378 0.387641 0.471757 -0.024076 16 H 0.002274 0.397082 -0.024076 0.474393 Mulliken charges: 1 1 C -0.433419 2 H 0.218406 3 H 0.223853 4 C -0.225041 5 H 0.207348 6 C -0.433394 7 H 0.218413 8 H 0.223851 9 C -0.433406 10 H 0.218407 11 H 0.223838 12 C -0.225045 13 H 0.207318 14 C -0.433376 15 H 0.218416 16 H 0.223831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 4 C -0.017693 6 C 0.008869 9 C 0.008839 12 C -0.017726 14 C 0.008871 Electronic spatial extent (au): = 569.8865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6420 ZZ= -36.8765 XY= -0.0060 XZ= 2.0257 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3224 ZZ= 2.0880 XY= -0.0060 XZ= 2.0257 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= -0.0028 ZZZ= -0.0001 XYY= 0.0004 XXY= 0.0004 XXZ= 0.0030 XZZ= -0.0009 YZZ= 0.0002 YYZ= -0.0016 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6403 YYYY= -308.2262 ZZZZ= -86.4963 XXXY= -0.0410 XXXZ= 13.2375 YYYX= -0.0129 YYYZ= 0.0073 ZZZX= 2.6553 ZZZY= 0.0021 XXYY= -111.4794 XXZZ= -73.4632 YYZZ= -68.8247 XXYZ= 0.0037 YYXZ= 4.0251 ZZXY= -0.0019 N-N= 2.317596057561D+02 E-N=-1.001859995262D+03 KE= 2.312266992032D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|JX1011|28-Nov-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.4781116249,1.4394185176,-0.4152416656|H,0.5307944 247,2.442750085,-0.0301193302|H,0.1792163421,1.3855157008,-1.445649776 7|C,1.3526173119,0.4806740427,0.0808736561|H,1.8424446089,0.6762564094 ,1.0185668532|C,1.2814106188,-0.8346898216,-0.3605908825|H,1.946355102 2,-1.5650479417,0.0662557049|H,1.0304137423,-1.0244229208,-1.387715530 4|C,-1.2854440415,0.8352804214,0.3636262643|H,-1.9504260055,1.56554319 29,-0.0633085033|H,-1.0348055597,1.0248580331,1.3908726399|C,-1.356721 5031,-0.4800805541,-0.0776983851|H,-1.8461674067,-0.675686696,-1.01558 54289|C,-0.4822421941,-1.4386830449,0.4187089694|H,-0.5347189147,-2.44 20935112,0.0337726576|H,-0.1835856506,-1.3843908526,1.4491777272||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=7.842e-009|RMSF=1. 766e-005|Dipole=0.0001521,-0.0000678,0.0000113|Quadrupole=-2.8713271,1 .8384691,1.032858,-1.8363583,2.0970959,0.7060928|PG=C01 [X(C6H10)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:31:10 2013. 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4781116249,1.4394185176,-0.4152416656 H,0,0.5307944247,2.442750085,-0.0301193302 H,0,0.1792163421,1.3855157008,-1.4456497767 C,0,1.3526173119,0.4806740427,0.0808736561 H,0,1.8424446089,0.6762564094,1.0185668532 C,0,1.2814106188,-0.8346898216,-0.3605908825 H,0,1.9463551022,-1.5650479417,0.0662557049 H,0,1.0304137423,-1.0244229208,-1.3877155304 C,0,-1.2854440415,0.8352804214,0.3636262643 H,0,-1.9504260055,1.5655431929,-0.0633085033 H,0,-1.0348055597,1.0248580331,1.3908726399 C,0,-1.3567215031,-0.4800805541,-0.0776983851 H,0,-1.8461674067,-0.675686696,-1.0155854289 C,0,-0.4822421941,-1.4386830449,0.4187089694 H,0,-0.5347189147,-2.4420935112,0.0337726576 H,0,-0.1835856506,-1.3843908526,1.4491777272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,9) 2.392 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8116 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0036 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8848 calculate D2E/DX2 analytically ! ! A4 A(1,3,9) 57.0695 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 118.1891 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 120.507 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.1909 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 119.0074 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 118.8831 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A11 A(6,8,14) 57.0662 calculate D2E/DX2 analytically ! ! A12 A(3,9,10) 85.5368 calculate D2E/DX2 analytically ! ! A13 A(3,9,11) 122.6732 calculate D2E/DX2 analytically ! ! A14 A(3,9,12) 90.5117 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 113.8189 calculate D2E/DX2 analytically ! ! A16 A(10,9,12) 119.0017 calculate D2E/DX2 analytically ! ! A17 A(11,9,12) 118.8706 calculate D2E/DX2 analytically ! ! A18 A(9,12,13) 118.1915 calculate D2E/DX2 analytically ! ! A19 A(9,12,14) 120.4977 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 118.1906 calculate D2E/DX2 analytically ! ! A21 A(8,14,12) 90.4991 calculate D2E/DX2 analytically ! ! A22 A(8,14,15) 85.5369 calculate D2E/DX2 analytically ! ! A23 A(8,14,16) 122.6697 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 119.0081 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 118.8737 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,9) -104.5743 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) 107.3516 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 18.0767 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 177.7766 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 164.4911 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -35.809 calculate D2E/DX2 analytically ! ! D7 D(1,3,9,10) 124.6856 calculate D2E/DX2 analytically ! ! D8 D(1,3,9,11) 9.1443 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,12) -116.2605 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) -177.7682 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) 35.8033 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -18.0687 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) -164.4971 calculate D2E/DX2 analytically ! ! D14 D(4,6,8,14) -107.3392 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,14) 104.5734 calculate D2E/DX2 analytically ! ! D16 D(6,8,14,12) 116.2795 calculate D2E/DX2 analytically ! ! D17 D(6,8,14,15) -124.6591 calculate D2E/DX2 analytically ! ! D18 D(6,8,14,16) -9.1175 calculate D2E/DX2 analytically ! ! D19 D(3,9,12,13) -67.0805 calculate D2E/DX2 analytically ! ! D20 D(3,9,12,14) 92.5967 calculate D2E/DX2 analytically ! ! D21 D(10,9,12,13) 18.0993 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,14) 177.7765 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,13) 164.4999 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,14) -35.8229 calculate D2E/DX2 analytically ! ! D25 D(9,12,14,8) -92.5981 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -177.7709 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 35.8095 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,8) 67.0793 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,15) -18.0934 calculate D2E/DX2 analytically ! ! D30 D(13,12,14,16) -164.5131 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 0.478112 1.439419 -0.415242 2 1 0 0.530794 2.442750 -0.030119 3 1 0 0.179216 1.385516 -1.445650 4 6 0 1.352617 0.480674 0.080874 5 1 0 1.842445 0.676256 1.018567 6 6 0 1.281411 -0.834690 -0.360591 7 1 0 1.946355 -1.565048 0.066256 8 1 0 1.030414 -1.024423 -1.387716 9 6 0 -1.285444 0.835280 0.363626 10 1 0 -1.950426 1.565543 -0.063309 11 1 0 -1.034806 1.024858 1.390873 12 6 0 -1.356722 -0.480081 -0.077698 13 1 0 -1.846167 -0.675687 -1.015585 14 6 0 -0.482242 -1.438683 0.418709 15 1 0 -0.534719 -2.442094 0.033773 16 1 0 -0.183586 -1.384391 1.449178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074237 1.801410 0.000000 4 C 1.389274 2.130130 2.127412 0.000000 5 H 2.121233 2.437349 3.056426 1.075849 0.000000 6 C 2.412435 3.378498 2.705827 1.389296 2.121272 7 H 3.378520 4.251534 3.756922 2.130192 2.437445 8 H 2.705782 3.756857 2.556501 2.127413 3.056452 9 C 2.020333 2.457177 2.391959 2.676763 3.199675 10 H 2.457145 2.631929 2.545320 3.479630 4.043161 11 H 2.392243 2.545730 3.106410 2.777053 2.922106 12 C 2.676756 3.479644 2.776841 2.879012 3.574014 13 H 3.199431 4.042986 2.921590 3.573740 4.423956 14 C 3.146621 4.036485 3.448110 2.676709 3.199526 15 H 4.036530 5.000110 4.165211 3.479487 4.042874 16 H 3.447869 4.164813 4.022938 2.776804 2.921727 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074236 1.801460 0.000000 9 C 3.146750 4.036649 3.448027 0.000000 10 H 4.036615 5.000229 4.165019 1.075992 0.000000 11 H 3.448246 4.165278 4.023088 1.074241 1.801484 12 C 2.676848 3.479683 2.776845 1.389252 2.130087 13 H 3.199382 4.042842 2.921441 2.121240 2.437378 14 C 2.020541 2.457290 2.392260 2.412276 3.378355 15 H 2.457152 2.631728 2.545596 3.378398 4.251447 16 H 2.392415 2.545930 3.106660 2.705449 3.756521 11 12 13 14 15 11 H 0.000000 12 C 2.127245 0.000000 13 H 3.056338 1.075849 0.000000 14 C 2.705451 1.389263 2.121239 0.000000 15 H 3.756536 2.130166 2.437466 1.075994 0.000000 16 H 2.555867 2.127293 3.056386 1.074248 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976226 1.206828 -0.256653 2 1 0 1.299498 2.126543 0.198744 3 1 0 0.821840 1.278871 -1.317294 4 6 0 1.412464 0.000874 0.277625 5 1 0 1.804450 0.001076 1.279523 6 6 0 0.977871 -1.205607 -0.256861 7 1 0 1.302256 -2.124990 0.198420 8 1 0 0.823504 -1.277629 -1.317506 9 6 0 -0.977807 1.205543 0.256670 10 1 0 -1.302247 2.124850 -0.198710 11 1 0 -0.823843 1.277534 1.317380 12 6 0 -1.412485 -0.000915 -0.277686 13 1 0 -1.804096 -0.001262 -1.279730 14 6 0 -0.976266 -1.206733 0.256887 15 1 0 -1.299397 -2.126596 -0.198306 16 1 0 -0.821984 -1.278332 1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906600 4.0337598 2.4716596 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 231.7596057561 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: "\\ic.ac.uk\homes\jx1011\Desktop\chair_ts.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) = -231.619322455 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-10 5.58D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-11 2.10D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.35D-12 4.99D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-14 7.97D-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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12132 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61265 1.62737 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95842 2.00061 2.28240 2.30807 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373146 0.387642 0.397082 0.438415 -0.042380 -0.112820 2 H 0.387642 0.471778 -0.024084 -0.044487 -0.002379 0.003385 3 H 0.397082 -0.024084 0.474389 -0.049707 0.002273 0.000556 4 C 0.438415 -0.044487 -0.049707 5.303709 0.407692 0.438494 5 H -0.042380 -0.002379 0.002273 0.407692 0.468711 -0.042372 6 C -0.112820 0.003385 0.000556 0.438494 -0.042372 5.373078 7 H 0.003384 -0.000062 -0.000042 -0.044483 -0.002378 0.387636 8 H 0.000556 -0.000042 0.001853 -0.049712 0.002273 0.397083 9 C 0.093360 -0.010546 -0.021022 -0.055810 0.000217 -0.018444 10 H -0.010554 -0.000292 -0.000564 0.001083 -0.000016 0.000187 11 H -0.021006 -0.000563 0.000960 -0.006385 0.000397 0.000461 12 C -0.055823 0.001084 -0.006389 -0.052665 0.000010 -0.055798 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C -0.018449 0.000187 0.000461 -0.055808 0.000217 0.093274 15 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010549 16 H 0.000461 -0.000011 -0.000005 -0.006388 0.000397 -0.020992 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093360 -0.010554 -0.021006 -0.055823 2 H -0.000062 -0.000042 -0.010546 -0.000292 -0.000563 0.001084 3 H -0.000042 0.001853 -0.021022 -0.000564 0.000960 -0.006389 4 C -0.044483 -0.049712 -0.055810 0.001083 -0.006385 -0.052665 5 H -0.002378 0.002273 0.000217 -0.000016 0.000397 0.000010 6 C 0.387636 0.397083 -0.018444 0.000187 0.000461 -0.055798 7 H 0.471761 -0.024082 0.000187 0.000000 -0.000011 0.001083 8 H -0.024082 0.474371 0.000460 -0.000011 -0.000005 -0.006388 9 C 0.000187 0.000460 5.373194 0.387648 0.397081 0.438400 10 H 0.000000 -0.000011 0.387648 0.471773 -0.024075 -0.044490 11 H -0.000011 -0.000005 0.397081 -0.024075 0.474399 -0.049733 12 C 0.001083 -0.006388 0.438400 -0.044490 -0.049733 5.303776 13 H -0.000016 0.000398 -0.042382 -0.002380 0.002275 0.407693 14 C -0.010537 -0.021000 -0.112876 0.003387 0.000552 0.438496 15 H -0.000292 -0.000563 0.003386 -0.000062 -0.000042 -0.044481 16 H -0.000562 0.000959 0.000553 -0.000042 0.001856 -0.049731 13 14 15 16 1 C 0.000217 -0.018449 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000398 0.000461 -0.000011 -0.000005 4 C 0.000010 -0.055808 0.001083 -0.006388 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000216 0.093274 -0.010549 -0.020992 7 H -0.000016 -0.010537 -0.000292 -0.000562 8 H 0.000398 -0.021000 -0.000563 0.000959 9 C -0.042382 -0.112876 0.003386 0.000553 10 H -0.002380 0.003387 -0.000062 -0.000042 11 H 0.002275 0.000552 -0.000042 0.001856 12 C 0.407693 0.438496 -0.044481 -0.049731 13 H 0.468748 -0.042380 -0.002378 0.002274 14 C -0.042380 5.373131 0.387641 0.397082 15 H -0.002378 0.387641 0.471757 -0.024076 16 H 0.002274 0.397082 -0.024076 0.474393 Mulliken charges: 1 1 C -0.433419 2 H 0.218406 3 H 0.223853 4 C -0.225041 5 H 0.207348 6 C -0.433394 7 H 0.218413 8 H 0.223851 9 C -0.433406 10 H 0.218407 11 H 0.223838 12 C -0.225045 13 H 0.207318 14 C -0.433376 15 H 0.218416 16 H 0.223831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 4 C -0.017693 6 C 0.008869 9 C 0.008839 12 C -0.017726 14 C 0.008871 APT charges: 1 1 C 0.084137 2 H 0.018008 3 H -0.009715 4 C -0.212400 5 H 0.027450 6 C 0.084174 7 H 0.018036 8 H -0.009709 9 C 0.084295 10 H 0.017993 11 H -0.009734 12 C -0.212541 13 H 0.027454 14 C 0.084245 15 H 0.018035 16 H -0.009727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092430 4 C -0.184950 6 C 0.092501 9 C 0.092554 12 C -0.185088 14 C 0.092553 Electronic spatial extent (au): = 569.8865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6420 ZZ= -36.8765 XY= -0.0060 XZ= 2.0257 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3224 ZZ= 2.0880 XY= -0.0060 XZ= 2.0257 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= -0.0028 ZZZ= -0.0001 XYY= 0.0004 XXY= 0.0004 XXZ= 0.0030 XZZ= -0.0009 YZZ= 0.0002 YYZ= -0.0016 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6403 YYYY= -308.2262 ZZZZ= -86.4963 XXXY= -0.0410 XXXZ= 13.2375 YYYX= -0.0129 YYYZ= 0.0073 ZZZX= 2.6553 ZZZY= 0.0021 XXYY= -111.4794 XXZZ= -73.4632 YYZZ= -68.8247 XXYZ= 0.0037 YYXZ= 4.0251 ZZXY= -0.0019 N-N= 2.317596057561D+02 E-N=-1.001859995636D+03 KE= 2.312266993212D+02 Exact polarizability: 64.161 -0.006 70.940 5.803 0.004 49.763 Approx polarizability: 63.869 -0.005 69.191 7.400 0.005 45.876 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 --- -817.9540 -1.1432 0.0009 0.0011 0.0012 1.4646 Low frequencies --- 2.4409 209.5590 395.9920 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0467639 2.5573910 0.4527830 Diagonal vibrational hyperpolarizability: 0.0350031 0.0111057 0.0046042 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 -- -817.9540 209.5590 395.9920 Red. masses -- 9.8853 2.2190 6.7647 Frc consts -- 3.8967 0.0574 0.6250 IR Inten -- 5.8617 1.5752 0.0000 Raman Activ -- 0.0000 0.0000 16.9106 Depolar (P) -- 0.3316 0.5301 0.3839 Depolar (U) -- 0.4980 0.6929 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2027 422.0217 497.0683 Red. masses -- 4.3765 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3558 0.0000 Raman Activ -- 17.2186 0.0000 3.8804 Depolar (P) -- 0.7500 0.7010 0.5425 Depolar (U) -- 0.8571 0.8242 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0981 574.8258 876.1662 Red. masses -- 1.5774 2.6372 1.6029 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2917 0.0000 171.6272 Raman Activ -- 0.0000 36.2087 0.0104 Depolar (P) -- 0.7490 0.7495 0.7258 Depolar (U) -- 0.8565 0.8568 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.15 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.37 0.03 -0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.15 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.35 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.31 0.00 -0.17 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.35 -0.03 -0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6295 905.2503 909.6563 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.1815 30.2210 0.0000 Raman Activ -- 9.7419 0.0000 0.7406 Depolar (P) -- 0.7222 0.2583 0.7500 Depolar (U) -- 0.8387 0.4105 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.26 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 11 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.32 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1642 1087.1528 1097.1228 Red. masses -- 1.2973 1.9469 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4773 0.0000 38.4001 Raman Activ -- 0.0000 36.4232 0.0000 Depolar (P) -- 0.3780 0.1282 0.1107 Depolar (U) -- 0.5487 0.2273 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4256 1135.3499 1137.3100 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0000 4.2947 2.7763 Raman Activ -- 3.5589 0.0000 0.0000 Depolar (P) -- 0.7500 0.7487 0.5107 Depolar (U) -- 0.8571 0.8563 0.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.27 0.09 -0.24 -0.12 -0.05 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9386 1221.9825 1247.3739 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9853 12.6078 7.7139 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1608 1367.8402 1391.5159 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1356 IR Inten -- 6.2026 2.9413 0.0000 Raman Activ -- 0.0001 0.0000 23.8878 Depolar (P) -- 0.6896 0.1662 0.2108 Depolar (U) -- 0.8163 0.2851 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8727 1414.3849 1575.2284 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6037 2.3124 2.0478 IR Inten -- 0.0001 1.1716 4.9087 Raman Activ -- 26.1110 0.0027 0.0000 Depolar (P) -- 0.7500 0.7131 0.5221 Depolar (U) -- 0.8571 0.8326 0.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.05 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 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9727 1677.7181 1679.4643 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1989 11.5243 Raman Activ -- 18.3135 0.0002 0.0005 Depolar (P) -- 0.7500 0.7266 0.7442 Depolar (U) -- 0.8571 0.8417 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 3 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7124 1731.9850 3299.1872 Red. masses -- 1.2185 2.5164 1.0604 Frc consts -- 2.0280 4.4476 6.8006 IR Inten -- 0.0003 0.0000 18.9969 Raman Activ -- 18.7566 3.3277 0.0117 Depolar (P) -- 0.7470 0.7500 0.7306 Depolar (U) -- 0.8552 0.8571 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 3 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6738 3303.9890 3306.0393 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0048 0.0005 42.1670 Raman Activ -- 48.7046 149.1340 0.0023 Depolar (P) -- 0.7500 0.2685 0.4241 Depolar (U) -- 0.8571 0.4233 0.5956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 3 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.31 0.17 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.05 0.01 -0.33 37 38 39 A A A Frequencies -- 3316.8947 3319.4744 3372.4740 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5666 0.0007 6.2370 Raman Activ -- 0.0067 320.0188 0.0001 Depolar (P) -- 0.1831 0.1415 0.7445 Depolar (U) -- 0.3096 0.2479 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 3 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1047 3378.4665 3382.9861 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0000 0.0000 43.3050 Raman Activ -- 124.7258 93.2780 0.0002 Depolar (P) -- 0.6438 0.7497 0.5817 Depolar (U) -- 0.7833 0.8570 0.7355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.10 0.30 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.36 0.05 -0.03 0.36 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.09 -0.27 0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 8 1 0.06 0.03 0.33 -0.06 -0.03 -0.39 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.36 -0.05 0.02 -0.36 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13328 447.40919 730.17385 X 0.99990 -0.00041 0.01382 Y 0.00041 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59066 4.03376 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.7 (Joules/Mol) 95.77192 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.74 603.14 607.19 715.17 (Kelvin) 759.81 827.05 1260.61 1261.27 1302.45 1308.79 1466.35 1564.17 1578.51 1593.34 1633.51 1636.33 1676.08 1758.16 1794.69 1823.16 1968.01 2002.08 2031.37 2034.98 2266.40 2310.63 2413.86 2416.37 2418.17 2491.94 4746.79 4747.49 4753.70 4756.65 4772.27 4775.98 4852.23 4860.33 4860.85 4867.36 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813827D-57 -57.089468 -131.453358 Total V=0 0.129347D+14 13.111755 30.190933 Vib (Bot) 0.217047D-69 -69.663447 -160.406015 Vib (Bot) 1 0.947950D+00 -0.023215 -0.053454 Vib (Bot) 2 0.451417D+00 -0.345422 -0.795363 Vib (Bot) 3 0.419120D+00 -0.377661 -0.869597 Vib (Bot) 4 0.415424D+00 -0.381509 -0.878457 Vib (Bot) 5 0.331504D+00 -0.479511 -1.104114 Vib (Bot) 6 0.303376D+00 -0.518019 -1.192783 Vib (Bot) 7 0.266465D+00 -0.574360 -1.322512 Vib (V=0) 0.344966D+01 0.537776 1.238276 Vib (V=0) 1 0.157173D+01 0.196378 0.452178 Vib (V=0) 2 0.117363D+01 0.069531 0.160102 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115006D+01 0.060720 0.139813 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108484D+01 0.035365 0.081432 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036755 0.000012779 -0.000004196 2 1 -0.000004476 -0.000002798 0.000007022 3 1 0.000023914 -0.000013560 -0.000008699 4 6 0.000019500 -0.000044101 -0.000033296 5 1 -0.000002101 -0.000004338 0.000001049 6 6 -0.000003299 0.000042443 0.000028687 7 1 -0.000004664 0.000004366 0.000003804 8 1 -0.000000410 0.000015056 -0.000002113 9 6 -0.000009292 0.000031337 0.000023161 10 1 0.000008687 0.000012071 0.000000271 11 1 0.000000864 0.000004643 0.000000493 12 6 0.000038621 -0.000039539 -0.000013138 13 1 -0.000009385 -0.000003700 0.000003942 14 6 -0.000025588 -0.000014637 -0.000000123 15 1 0.000001139 0.000000200 0.000001578 16 1 0.000003244 -0.000000223 -0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044101 RMS 0.000017659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052397 RMS 0.000011650 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 --- -0.13213 0.01099 0.01474 0.01703 0.02209 Eigenvalues --- 0.02487 0.02753 0.03015 0.03742 0.03816 Eigenvalues --- 0.05240 0.05389 0.05578 0.06677 0.08259 Eigenvalues --- 0.09643 0.09711 0.11135 0.11380 0.11597 Eigenvalues --- 0.12059 0.12836 0.14294 0.16018 0.17028 Eigenvalues --- 0.18888 0.21681 0.34557 0.38851 0.39033 Eigenvalues --- 0.39159 0.39317 0.39381 0.39475 0.39763 Eigenvalues --- 0.39784 0.41558 0.42068 0.47176 0.51616 Eigenvalues --- 0.54431 0.65482 Eigenvectors required to have negative eigenvalues: R9 R4 A4 A11 D2 1 0.29714 -0.29703 -0.25096 0.25091 0.24258 D14 R6 R3 R14 R12 1 0.24258 -0.18931 0.18930 -0.18682 0.18681 Angle between quadratic step and forces= 68.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018111 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.62535 0.00001 0.00000 -0.00001 -0.00001 2.62534 R4 4.52015 0.00000 0.00000 0.00055 0.00055 4.52070 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62539 -0.00005 0.00000 -0.00005 -0.00005 2.62534 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 4.52072 0.00000 0.00000 -0.00002 -0.00002 4.52070 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62531 0.00004 0.00000 0.00003 0.00003 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 -0.00002 0.00000 0.00001 0.00001 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A2 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A3 2.07493 -0.00002 0.00000 -0.00019 -0.00019 2.07474 A4 0.99605 -0.00003 0.00000 -0.00015 -0.00015 0.99590 A5 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A6 2.10324 0.00000 0.00000 -0.00010 -0.00010 2.10314 A7 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A8 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A9 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A10 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A11 0.99599 -0.00001 0.00000 -0.00009 -0.00009 0.99590 A12 1.49290 0.00000 0.00000 0.00008 0.00008 1.49297 A13 2.14105 0.00001 0.00000 -0.00013 -0.00013 2.14092 A14 1.57973 -0.00001 0.00000 -0.00019 -0.00019 1.57954 A15 1.98651 -0.00001 0.00000 0.00000 0.00000 1.98651 A16 2.07697 0.00001 0.00000 0.00010 0.00010 2.07707 A17 2.07468 0.00001 0.00000 0.00006 0.00006 2.07474 A18 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A19 2.10308 0.00001 0.00000 0.00006 0.00006 2.10314 A20 2.06281 -0.00001 0.00000 0.00001 0.00001 2.06283 A21 1.57951 -0.00002 0.00000 0.00003 0.00003 1.57954 A22 1.49290 0.00001 0.00000 0.00007 0.00007 1.49297 A23 2.14099 -0.00001 0.00000 -0.00007 -0.00007 2.14092 A24 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A25 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A26 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -1.82517 0.00001 0.00000 0.00003 0.00003 -1.82514 D2 1.87364 0.00001 0.00000 -0.00001 -0.00001 1.87362 D3 0.31550 0.00000 0.00000 0.00007 0.00007 0.31556 D4 3.10279 -0.00001 0.00000 -0.00010 -0.00010 3.10268 D5 2.87091 0.00000 0.00000 0.00012 0.00012 2.87103 D6 -0.62499 -0.00001 0.00000 -0.00005 -0.00005 -0.62503 D7 2.17617 -0.00001 0.00000 -0.00039 -0.00039 2.17578 D8 0.15960 0.00000 0.00000 -0.00041 -0.00041 0.15918 D9 -2.02913 -0.00001 0.00000 -0.00028 -0.00028 -2.02941 D10 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D11 0.62489 0.00000 0.00000 0.00015 0.00015 0.62503 D12 -0.31536 0.00000 0.00000 -0.00021 -0.00021 -0.31556 D13 -2.87102 0.00000 0.00000 -0.00002 -0.00002 -2.87103 D14 -1.87342 -0.00001 0.00000 -0.00020 -0.00020 -1.87362 D15 1.82515 -0.00001 0.00000 -0.00001 -0.00001 1.82514 D16 2.02946 -0.00001 0.00000 -0.00005 -0.00005 2.02941 D17 -2.17571 0.00000 0.00000 -0.00007 -0.00007 -2.17578 D18 -0.15913 0.00000 0.00000 -0.00005 -0.00005 -0.15918 D19 -1.17078 0.00000 0.00000 -0.00030 -0.00030 -1.17108 D20 1.61612 0.00000 0.00000 -0.00008 -0.00008 1.61604 D21 0.31589 -0.00001 0.00000 -0.00033 -0.00033 0.31556 D22 3.10278 -0.00001 0.00000 -0.00010 -0.00010 3.10268 D23 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 D24 -0.62523 0.00000 0.00000 0.00020 0.00020 -0.62503 D25 -1.61614 0.00001 0.00000 0.00010 0.00010 -1.61604 D26 -3.10269 0.00001 0.00000 0.00000 0.00000 -3.10268 D27 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D28 1.17075 0.00001 0.00000 0.00033 0.00033 1.17108 D29 -0.31579 0.00001 0.00000 0.00023 0.00023 -0.31556 D30 -2.87130 0.00000 0.00000 0.00026 0.00026 -2.87103 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.285501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,9) 2.392 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8116 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0036 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8848 -DE/DX = 0.0 ! ! A4 A(1,3,9) 57.0695 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.1891 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.507 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.1909 -DE/DX = 0.0 ! ! A8 A(4,6,7) 119.0074 -DE/DX = 0.0 ! ! A9 A(4,6,8) 118.8831 -DE/DX = 0.0 ! ! A10 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A11 A(6,8,14) 57.0662 -DE/DX = 0.0 ! ! A12 A(3,9,10) 85.5368 -DE/DX = 0.0 ! ! A13 A(3,9,11) 122.6732 -DE/DX = 0.0 ! ! A14 A(3,9,12) 90.5117 -DE/DX = 0.0 ! ! A15 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A16 A(10,9,12) 119.0017 -DE/DX = 0.0 ! ! A17 A(11,9,12) 118.8706 -DE/DX = 0.0 ! ! A18 A(9,12,13) 118.1915 -DE/DX = 0.0 ! ! A19 A(9,12,14) 120.4977 -DE/DX = 0.0 ! ! A20 A(13,12,14) 118.1906 -DE/DX = 0.0 ! ! A21 A(8,14,12) 90.4991 -DE/DX = 0.0 ! ! A22 A(8,14,15) 85.5369 -DE/DX = 0.0 ! ! A23 A(8,14,16) 122.6697 -DE/DX = 0.0 ! ! A24 A(12,14,15) 119.0081 -DE/DX = 0.0 ! ! A25 A(12,14,16) 118.8737 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,3,9) -104.5743 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) 107.3516 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 18.0767 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 177.7766 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 164.4911 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -35.809 -DE/DX = 0.0 ! ! D7 D(1,3,9,10) 124.6856 -DE/DX = 0.0 ! ! D8 D(1,3,9,11) 9.1443 -DE/DX = 0.0 ! ! D9 D(1,3,9,12) -116.2605 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) -177.7682 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) 35.8033 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -18.0687 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -164.4971 -DE/DX = 0.0 ! ! D14 D(4,6,8,14) -107.3392 -DE/DX = 0.0 ! ! D15 D(7,6,8,14) 104.5734 -DE/DX = 0.0 ! ! D16 D(6,8,14,12) 116.2795 -DE/DX = 0.0 ! ! D17 D(6,8,14,15) -124.6591 -DE/DX = 0.0 ! ! D18 D(6,8,14,16) -9.1175 -DE/DX = 0.0 ! ! D19 D(3,9,12,13) -67.0805 -DE/DX = 0.0 ! ! D20 D(3,9,12,14) 92.5967 -DE/DX = 0.0 ! ! D21 D(10,9,12,13) 18.0993 -DE/DX = 0.0 ! ! D22 D(10,9,12,14) 177.7765 -DE/DX = 0.0 ! ! D23 D(11,9,12,13) 164.4999 -DE/DX = 0.0 ! ! D24 D(11,9,12,14) -35.8229 -DE/DX = 0.0 ! ! D25 D(9,12,14,8) -92.5981 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -177.7709 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 35.8095 -DE/DX = 0.0 ! ! D28 D(13,12,14,8) 67.0793 -DE/DX = 0.0 ! ! D29 D(13,12,14,15) -18.0934 -DE/DX = 0.0 ! ! 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 14:31:18 2013.