Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 644. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.87818 -0.31334 -0.91789 H 1.10665 -1.30264 -1.27299 C 1.73428 0.25418 0.0165 H 2.59673 -0.27158 0.37628 H 1.55622 1.23888 0.40647 C -0.25344 0.31224 -1.42401 H -0.53081 1.29986 -1.10601 H -0.88315 -0.1699 -2.14559 C -0.85613 0.32528 0.89493 H -1.03187 1.34311 1.19516 C 0.27895 -0.30819 1.38317 H 0.96194 0.19551 2.03852 H 0.50556 -1.32377 1.11735 C -1.77925 -0.26876 0.04461 H -1.65546 -1.28239 -0.28809 H -2.64131 0.26451 -0.30488 Add virtual bond connecting atoms C11 and C3 Dist= 3.92D+00. Add virtual bond connecting atoms H12 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H12 and H5 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0741 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.1653 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.0262 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 84.2596 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 113.4162 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 102.142 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.7233 calculate D2E/DX2 analytically ! ! A11 A(5,3,11) 83.8578 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 102.603 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 86.8613 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A23 A(5,12,11) 86.3544 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -100.7375 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -102.3467 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 79.2625 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 77.6533 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -56.7549 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) 64.4538 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,9) -177.7053 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,13) -56.4965 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,9) 65.4727 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -173.3186 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,3) 55.8517 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) -86.0176 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,3) 93.9824 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(9,11,12,5) -73.2638 calculate D2E/DX2 analytically ! ! D31 D(13,11,12,5) 106.7362 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 84 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878181 -0.313342 -0.917889 2 1 0 1.106645 -1.302639 -1.272988 3 6 0 1.734282 0.254176 0.016497 4 1 0 2.596730 -0.271580 0.376281 5 1 0 1.556217 1.238880 0.406467 6 6 0 -0.253440 0.312242 -1.424014 7 1 0 -0.530813 1.299856 -1.106008 8 1 0 -0.883148 -0.169900 -2.145590 9 6 0 -0.856130 0.325281 0.894926 10 1 0 -1.031868 1.343110 1.195155 11 6 0 0.278945 -0.308189 1.383170 12 1 0 0.961940 0.195510 2.038522 13 1 0 0.505560 -1.323772 1.117345 14 6 0 -1.779253 -0.268764 0.044609 15 1 0 -1.655464 -1.282387 -0.288093 16 1 0 -2.641311 0.264506 -0.304882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.588817 3.347008 2.736225 3.542242 2.625390 10 H 3.295009 4.202971 3.197906 4.055183 2.707596 11 C 2.377811 2.954521 2.074140 2.527309 2.231321 12 H 3.001052 3.637512 2.165304 2.377763 2.026176 13 H 2.302606 2.464842 2.282881 2.455459 2.859443 14 C 2.826721 3.336671 3.552350 4.388536 3.678219 15 H 2.784789 2.932521 3.734191 4.420891 4.141750 16 H 3.618911 4.176165 4.387392 5.309280 4.367455 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.396016 2.249304 3.080693 0.000000 10 H 2.920392 2.355479 3.670408 1.075639 0.000000 11 C 2.923808 3.072056 3.717759 1.388547 2.116689 12 H 3.671503 3.651844 4.587447 2.151751 2.450210 13 H 3.116269 3.591768 3.729165 2.150127 3.079286 14 C 2.196026 2.311513 2.368491 1.388555 2.116715 15 H 2.408076 2.932884 2.298781 2.150131 3.079308 16 H 2.637549 2.483537 2.582257 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 -0.878181 0.917889 0.313342 2 1 0 -1.106645 1.272988 1.302639 3 6 0 -1.734282 -0.016497 -0.254176 4 1 0 -2.596730 -0.376281 0.271580 5 1 0 -1.556217 -0.406467 -1.238880 6 6 0 0.253440 1.424014 -0.312242 7 1 0 0.530813 1.106008 -1.299856 8 1 0 0.883148 2.145590 0.169900 9 6 0 0.856130 -0.894926 -0.325281 10 1 0 1.031868 -1.195155 -1.343110 11 6 0 -0.278945 -1.383170 0.308189 12 1 0 -0.961940 -2.038522 -0.195510 13 1 0 -0.505560 -1.117345 1.323772 14 6 0 1.779253 -0.044609 0.268764 15 1 0 1.655464 0.288093 1.282387 16 1 0 2.641311 0.304882 -0.264506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1589992 3.7447256 2.5343576 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 233.7561042632 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724614. 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) = -231.545307291 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0009 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=4700940. 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= 6.45D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 7.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 4.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-12 4.17D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 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 -- -11.18432 -11.18286 -11.16007 -11.15489 -11.15382 Alpha occ. eigenvalues -- -11.15079 -1.10988 -1.02648 -0.95920 -0.87102 Alpha occ. eigenvalues -- -0.76529 -0.75926 -0.65600 -0.64332 -0.62008 Alpha occ. eigenvalues -- -0.58166 -0.53772 -0.52386 -0.50322 -0.49905 Alpha occ. eigenvalues -- -0.48121 -0.30010 -0.26473 Alpha virt. eigenvalues -- 0.13018 0.20441 0.26889 0.27689 0.28276 Alpha virt. eigenvalues -- 0.29271 0.33188 0.34246 0.36149 0.37535 Alpha virt. eigenvalues -- 0.38320 0.39590 0.42759 0.52740 0.55486 Alpha virt. eigenvalues -- 0.58397 0.60536 0.87571 0.88008 0.94580 Alpha virt. eigenvalues -- 0.95762 0.96522 1.00048 1.02954 1.05116 Alpha virt. eigenvalues -- 1.06244 1.08931 1.13569 1.17611 1.20184 Alpha virt. eigenvalues -- 1.22248 1.29706 1.30883 1.31766 1.34908 Alpha virt. eigenvalues -- 1.36423 1.36933 1.42000 1.42459 1.43196 Alpha virt. eigenvalues -- 1.48863 1.58887 1.60996 1.65222 1.73558 Alpha virt. eigenvalues -- 1.78313 1.88689 2.15677 2.16904 2.26033 Alpha virt. eigenvalues -- 2.80214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397689 0.406092 0.424371 -0.045866 -0.047559 0.492207 2 H 0.406092 0.452509 -0.041147 -0.001156 0.001774 -0.035910 3 C 0.424371 -0.041147 5.385433 0.389936 0.398874 -0.096908 4 H -0.045866 -0.001156 0.389936 0.449090 -0.020053 0.002279 5 H -0.047559 0.001774 0.398874 -0.020053 0.454607 0.002366 6 C 0.492207 -0.035910 -0.096908 0.002279 0.002366 5.418844 7 H -0.052757 0.001844 0.002075 0.000007 0.001314 0.410282 8 H -0.046349 -0.001393 0.002395 -0.000043 -0.000005 0.393728 9 C -0.095297 0.001075 -0.045257 0.001232 -0.004136 -0.107685 10 H 0.001252 -0.000002 0.000351 -0.000007 0.000903 0.000032 11 C -0.120177 0.000443 0.055873 -0.005456 -0.026976 -0.043998 12 H 0.000438 -0.000045 -0.018998 -0.001015 -0.003806 0.000951 13 H -0.012691 0.000569 -0.026295 -0.000330 0.001990 0.001470 14 C -0.033585 0.000226 -0.005307 -0.000010 0.000174 0.021284 15 H -0.001744 0.000395 0.000127 0.000001 0.000010 -0.011721 16 H 0.000760 -0.000003 -0.000008 0.000000 0.000002 -0.002177 7 8 9 10 11 12 1 C -0.052757 -0.046349 -0.095297 0.001252 -0.120177 0.000438 2 H 0.001844 -0.001393 0.001075 -0.000002 0.000443 -0.000045 3 C 0.002075 0.002395 -0.045257 0.000351 0.055873 -0.018998 4 H 0.000007 -0.000043 0.001232 -0.000007 -0.005456 -0.001015 5 H 0.001314 -0.000005 -0.004136 0.000903 -0.026976 -0.003806 6 C 0.410282 0.393728 -0.107685 0.000032 -0.043998 0.000951 7 H 0.472910 -0.020334 -0.016493 0.000269 0.001195 -0.000048 8 H -0.020334 0.459621 -0.000172 -0.000013 0.000691 -0.000004 9 C -0.016493 -0.000172 5.405066 0.405197 0.446059 -0.046708 10 H 0.000269 -0.000013 0.405197 0.452452 -0.038727 -0.001175 11 C 0.001195 0.000691 0.446059 -0.038727 5.483149 0.393566 12 H -0.000048 -0.000004 -0.046708 -0.001175 0.393566 0.463538 13 H 0.000058 -0.000025 -0.049749 0.001833 0.405134 -0.018282 14 C -0.023400 -0.005836 0.472673 -0.039082 -0.094280 0.002344 15 H 0.001148 -0.001420 -0.049150 0.001794 0.001777 -0.000004 16 H -0.000029 -0.000437 -0.047300 -0.001171 0.002324 -0.000043 13 14 15 16 1 C -0.012691 -0.033585 -0.001744 0.000760 2 H 0.000569 0.000226 0.000395 -0.000003 3 C -0.026295 -0.005307 0.000127 -0.000008 4 H -0.000330 -0.000010 0.000001 0.000000 5 H 0.001990 0.000174 0.000010 0.000002 6 C 0.001470 0.021284 -0.011721 -0.002177 7 H 0.000058 -0.023400 0.001148 -0.000029 8 H -0.000025 -0.005836 -0.001420 -0.000437 9 C -0.049749 0.472673 -0.049150 -0.047300 10 H 0.001833 -0.039082 0.001794 -0.001171 11 C 0.405134 -0.094280 0.001777 0.002324 12 H -0.018282 0.002344 -0.000004 -0.000043 13 H 0.461990 0.001914 0.001354 0.000011 14 C 0.001914 5.315361 0.396417 0.389266 15 H 0.001354 0.396417 0.446974 -0.020454 16 H 0.000011 0.389266 -0.020454 0.452932 Mulliken charges: 1 1 C -0.266783 2 H 0.214728 3 C -0.425516 4 H 0.231391 5 H 0.240521 6 C -0.445045 7 H 0.221959 8 H 0.219597 9 C -0.269355 10 H 0.216095 11 C -0.460595 12 H 0.229291 13 H 0.231048 14 C -0.398159 15 H 0.234496 16 H 0.226327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052055 3 C 0.046396 6 C -0.003488 9 C -0.053260 11 C -0.000257 14 C 0.062664 APT charges: 1 1 C -0.520552 2 H 0.474934 3 C -0.801540 4 H 0.555411 5 H 0.329956 6 C -0.852412 7 H 0.319010 8 H 0.484991 9 C -0.502486 10 H 0.462314 11 C -0.827506 12 H 0.455109 13 H 0.331899 14 C -0.822153 15 H 0.356853 16 H 0.556171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045618 3 C 0.083827 6 C -0.048411 9 C -0.040171 11 C -0.040497 14 C 0.090871 Electronic spatial extent (au): = 559.8726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0087 Y= -0.1332 Z= 0.0463 Tot= 0.1413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1519 YY= -44.1535 ZZ= -37.0122 XY= 5.4361 XZ= -1.5326 YZ= 3.0446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2873 YY= -4.7143 ZZ= 2.4270 XY= 5.4361 XZ= -1.5326 YZ= 3.0446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4059 YYY= 0.8913 ZZZ= 0.3247 XYY= -0.1748 XXY= -0.2412 XXZ= 0.5590 XZZ= 0.3449 YZZ= -0.3599 YYZ= 0.2261 XYZ= -0.3540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.6631 YYYY= -312.4913 ZZZZ= -91.1795 XXXY= 23.2730 XXXZ= -11.3705 YYYX= 20.1634 YYYZ= 13.6878 ZZZX= -3.0264 ZZZY= 6.5374 XXYY= -117.3227 XXZZ= -78.7976 YYZZ= -64.6416 XXYZ= 4.0958 YYXZ= -1.2709 ZZXY= 2.5022 N-N= 2.337561042632D+02 E-N=-1.005755981767D+03 KE= 2.313308398365D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.579 4.866 60.218 0.662 1.978 47.320 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 0.018539404 0.026775405 -0.075846795 2 1 -0.000097157 -0.000596324 0.001136049 3 6 -0.044594751 -0.009425933 0.014372244 4 1 0.001981764 0.001709799 -0.002602072 5 1 0.016356064 0.007455078 -0.020294155 6 6 0.009207284 -0.017032672 0.006956728 7 1 0.012482399 0.003738506 -0.021503482 8 1 0.007437104 0.005460888 -0.010006979 9 6 -0.045428113 -0.025806761 0.058444616 10 1 -0.000040163 0.000563308 -0.000962462 11 6 0.015467514 0.009366350 -0.008588930 12 1 -0.014080701 -0.009216330 0.020519961 13 1 -0.012836132 -0.003910570 0.021557563 14 6 0.045139109 0.013673780 0.002942516 15 1 -0.008761401 -0.002233433 0.012445471 16 1 -0.000772224 -0.000521092 0.001429727 ------------------------------------------------------------------- Cartesian Forces: Max 0.075846795 RMS 0.021143205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131470978 RMS 0.030410243 Search for a saddle point. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14029 -0.00836 0.00408 0.01075 0.01667 Eigenvalues --- 0.01900 0.02144 0.02474 0.02879 0.04240 Eigenvalues --- 0.04864 0.05317 0.05885 0.06698 0.07155 Eigenvalues --- 0.09076 0.09674 0.12170 0.12241 0.13247 Eigenvalues --- 0.13623 0.15001 0.15779 0.16566 0.18001 Eigenvalues --- 0.24767 0.31078 0.35697 0.38668 0.39239 Eigenvalues --- 0.39540 0.39651 0.39926 0.40003 0.40337 Eigenvalues --- 0.40438 0.40547 0.47349 0.49187 0.54108 Eigenvalues --- 0.62301 1.55566 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 D28 1 -0.37716 0.35446 0.24646 -0.23051 -0.23030 D30 D10 D12 D21 R7 1 -0.21843 0.20558 0.19991 0.19351 -0.19048 RFO step: Lambda0=5.715835034D-03 Lambda=-7.41851280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.11210108 RMS(Int)= 0.00598663 Iteration 2 RMS(Cart)= 0.01453388 RMS(Int)= 0.00173089 Iteration 3 RMS(Cart)= 0.00007810 RMS(Int)= 0.00173029 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00173029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00015 0.00000 0.00362 0.00362 2.03629 R2 2.62397 0.02997 0.00000 0.00252 0.00252 2.62649 R3 2.62399 -0.01832 0.00000 -0.02536 -0.02536 2.59863 R4 2.02622 -0.00012 0.00000 -0.00157 -0.00157 2.02465 R5 2.02952 0.00542 0.00000 -0.01339 -0.01331 2.01622 R6 3.91956 0.08343 0.00000 0.03155 0.03156 3.95112 R7 4.09183 0.02190 0.00000 0.17848 0.17481 4.26664 R8 3.82892 -0.00473 0.00000 0.06694 0.07051 3.89942 R9 2.02954 -0.00615 0.00000 -0.00354 -0.00354 2.02600 R10 2.02621 -0.00009 0.00000 0.00054 0.00054 2.02675 R11 2.03266 0.00027 0.00000 -0.00014 -0.00014 2.03252 R12 2.62397 -0.02460 0.00000 -0.01764 -0.01764 2.60633 R13 2.62399 -0.03864 0.00000 -0.03179 -0.03179 2.59220 R14 2.02622 -0.03032 0.00000 -0.00399 -0.00323 2.02299 R15 2.02952 -0.00435 0.00000 -0.00469 -0.00469 2.02483 R16 2.02954 -0.00276 0.00000 -0.00289 -0.00289 2.02665 R17 2.02621 -0.00010 0.00000 0.00011 0.00011 2.02632 A1 2.05681 -0.01554 0.00000 -0.02527 -0.02616 2.03065 A2 2.05684 -0.01432 0.00000 -0.01749 -0.01839 2.03845 A3 2.16954 0.02986 0.00000 0.04276 0.04187 2.21141 A4 2.11918 -0.01732 0.00000 -0.02213 -0.02510 2.09408 A5 2.11398 0.01033 0.00000 -0.01214 -0.01559 2.09838 A6 1.47061 0.13147 0.00000 0.13721 0.14255 1.61316 A7 1.97949 0.11760 0.00000 0.11464 0.11165 2.09114 A8 2.05003 0.00699 0.00000 0.03428 0.03215 2.08218 A9 1.78271 -0.05502 0.00000 -0.02999 -0.03034 1.75237 A10 1.53106 -0.03952 0.00000 0.05333 0.05352 1.58458 A11 1.46359 -0.01893 0.00000 0.00567 0.00442 1.46801 A12 2.11396 0.00392 0.00000 0.00607 0.00244 2.11640 A13 2.11920 -0.00185 0.00000 -0.01057 -0.01420 2.10500 A14 2.05002 -0.00207 0.00000 0.00450 0.00082 2.05084 A15 2.05681 0.00899 0.00000 0.00684 0.00530 2.06211 A16 2.05684 0.00783 0.00000 0.00986 0.00832 2.06516 A17 2.16954 -0.01682 0.00000 -0.01670 -0.01823 2.15130 A18 1.79076 0.04998 0.00000 0.00544 0.00782 1.79858 A19 1.51601 0.00427 0.00000 0.00641 0.00624 1.52225 A20 2.11918 -0.00823 0.00000 -0.05323 -0.05486 2.06431 A21 2.11398 0.00356 0.00000 0.00068 -0.00020 2.11377 A22 2.05003 0.00466 0.00000 0.05255 0.05094 2.10097 A23 1.50717 0.03093 0.00000 -0.01298 -0.01608 1.49109 A24 2.11396 0.00099 0.00000 -0.00189 -0.00413 2.10983 A25 2.11920 -0.00060 0.00000 0.00463 0.00239 2.12160 A26 2.05002 -0.00039 0.00000 -0.00274 -0.00499 2.04503 D1 0.00000 0.03425 0.00000 0.04201 0.04184 0.04184 D2 3.14159 -0.03885 0.00000 -0.10154 -0.09915 3.04244 D3 -1.75820 0.01972 0.00000 -0.00524 -0.00605 -1.76425 D4 -1.78629 0.01117 0.00000 -0.09744 -0.09911 -1.88539 D5 3.14159 0.04925 0.00000 -0.03965 -0.03970 3.10189 D6 0.00000 -0.02385 0.00000 -0.18320 -0.18069 -0.18069 D7 1.38339 0.03472 0.00000 -0.08690 -0.08758 1.29581 D8 1.35531 0.02617 0.00000 -0.17910 -0.18064 1.17466 D9 3.14159 0.02852 0.00000 0.04413 0.04379 -3.09781 D10 0.00000 -0.00427 0.00000 -0.11872 -0.11857 -0.11857 D11 0.00000 0.01352 0.00000 0.12579 0.12564 0.12564 D12 3.14159 -0.01927 0.00000 -0.03706 -0.03671 3.10488 D13 -0.99056 -0.00071 0.00000 0.13012 0.12921 -0.86135 D14 1.12493 0.00749 0.00000 0.13266 0.13107 1.25600 D15 -3.10154 -0.00741 0.00000 0.12696 0.12685 -2.97470 D16 -0.98605 0.00080 0.00000 0.12951 0.12871 -0.85734 D17 1.14271 -0.01167 0.00000 0.09049 0.09288 1.23559 D18 -3.02498 -0.00347 0.00000 0.09303 0.09474 -2.93024 D19 0.97480 0.01545 0.00000 -0.14293 -0.14445 0.83034 D20 -1.50129 0.01473 0.00000 -0.07425 -0.07291 -1.57420 D21 0.00000 0.01770 0.00000 0.01376 0.01195 0.01195 D22 3.14159 -0.02236 0.00000 -0.08549 -0.08521 3.05638 D23 1.64030 0.01149 0.00000 -0.17929 -0.17782 1.46248 D24 3.14159 0.01446 0.00000 -0.09128 -0.09296 3.04863 D25 0.00000 -0.02561 0.00000 -0.19052 -0.19012 -0.19012 D26 3.14159 0.01151 0.00000 0.02510 0.02496 -3.11663 D27 0.00000 -0.00309 0.00000 -0.10307 -0.10298 -0.10298 D28 0.00000 0.01476 0.00000 0.13014 0.13005 0.13005 D29 3.14159 0.00015 0.00000 0.00197 0.00211 -3.13948 D30 -1.27869 -0.04804 0.00000 -0.11358 -0.11341 -1.39211 D31 1.86290 -0.00938 0.00000 -0.01783 -0.01699 1.84591 Item Value Threshold Converged? Maximum Force 0.131471 0.000450 NO RMS Force 0.030410 0.000300 NO Maximum Displacement 0.351345 0.001800 NO RMS Displacement 0.117675 0.001200 NO Predicted change in Energy=-4.202786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855191 -0.271813 -1.012848 2 1 0 1.065344 -1.254729 -1.401228 3 6 0 1.686889 0.180116 0.004895 4 1 0 2.507723 -0.424772 0.333892 5 1 0 1.592890 1.177319 0.372461 6 6 0 -0.256616 0.366575 -1.510182 7 1 0 -0.510291 1.362089 -1.203552 8 1 0 -0.811293 -0.057415 -2.324337 9 6 0 -0.880034 0.309153 0.990035 10 1 0 -1.093125 1.327802 1.261670 11 6 0 0.273542 -0.267071 1.479375 12 1 0 0.902147 0.319312 2.117361 13 1 0 0.493807 -1.300789 1.303269 14 6 0 -1.703331 -0.308456 0.083179 15 1 0 -1.542368 -1.330332 -0.199710 16 1 0 -2.593402 0.165999 -0.280772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077556 0.000000 3 C 1.389879 2.102922 0.000000 4 H 2.137280 2.404148 1.071400 0.000000 5 H 2.136180 3.056000 1.066936 1.845292 0.000000 6 C 1.375134 2.094774 2.471323 3.415905 2.760856 7 H 2.137884 3.060954 2.772184 3.829493 2.634640 8 H 2.131464 2.409867 3.423837 4.268138 3.818034 9 C 2.712944 3.456641 2.752498 3.527899 2.692668 10 H 3.395311 4.291793 3.259623 4.110766 2.833375 11 C 2.559201 3.146474 2.090842 2.515664 2.247710 12 H 3.185882 3.858071 2.257811 2.512429 2.063487 13 H 2.560036 2.764612 2.302673 2.400616 2.866253 14 C 2.783639 3.280924 3.426138 4.220114 3.627159 15 H 2.744074 2.872199 3.570913 4.184257 4.055310 16 H 3.552521 4.081705 4.289837 5.171876 4.355976 6 7 8 9 10 6 C 0.000000 7 H 1.072111 0.000000 8 H 1.072512 1.833509 0.000000 9 C 2.577409 2.461140 3.335291 0.000000 10 H 3.050717 2.533415 3.854569 1.075564 0.000000 11 C 3.101617 3.235221 3.960941 1.379212 2.111585 12 H 3.808416 3.756438 4.775613 2.108823 2.393818 13 H 3.355405 3.792530 4.050776 2.139502 3.070761 14 C 2.255538 2.422754 2.579706 1.371732 2.106783 15 H 2.499998 3.053197 2.582408 2.131219 3.066452 16 H 2.648066 2.573229 2.720659 2.138007 2.445352 11 12 13 14 15 11 C 0.000000 12 H 1.070521 0.000000 13 H 1.071496 1.858553 0.000000 14 C 2.420559 3.364596 2.701992 0.000000 15 H 2.692096 3.750440 2.530973 1.072458 0.000000 16 H 3.391907 4.241864 3.767162 1.072284 1.830369 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 -1.013157 0.857572 0.287772 2 1 0 -1.288313 1.183708 1.277243 3 6 0 -1.666369 -0.270807 -0.193723 4 1 0 -2.425784 -0.742612 0.396688 5 1 0 -1.509135 -0.594921 -1.198004 6 6 0 0.006192 1.543423 -0.329909 7 1 0 0.311078 1.305286 -1.329788 8 1 0 0.419256 2.426677 0.116771 9 6 0 1.027047 -0.823186 -0.322710 10 1 0 1.286315 -1.032846 -1.345286 11 6 0 -0.034516 -1.506479 0.232646 12 1 0 -0.548351 -2.224156 -0.373100 13 1 0 -0.285424 -1.392570 1.268105 14 6 0 1.689178 0.190584 0.321884 15 1 0 1.479501 0.419727 1.348380 16 1 0 2.510608 0.705063 -0.136764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6858621 3.8592710 2.4516149 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 231.4243105714 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996971 -0.008889 0.004195 -0.077148 Ang= -8.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724602. 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) = -231.586002585 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019126938 0.008515655 -0.045420789 2 1 -0.000596386 -0.000428384 0.000291582 3 6 -0.045100657 -0.005720318 0.011248293 4 1 0.003687298 0.004233892 -0.001182834 5 1 0.016429479 0.008689277 -0.013214759 6 6 0.003539371 -0.010812069 0.014210928 7 1 0.006664134 0.002757757 -0.011801656 8 1 0.001991077 0.002564842 -0.002504264 9 6 -0.032682073 -0.013337091 0.027749052 10 1 -0.000118069 0.000258855 -0.000430166 11 6 0.024983411 0.009214209 -0.018606672 12 1 -0.006657596 -0.012206907 0.018992057 13 1 -0.007871436 -0.002854554 0.018266636 14 6 0.023706727 0.011559640 -0.005144772 15 1 -0.006183725 -0.001611871 0.006684696 16 1 -0.000918494 -0.000822933 0.000862670 ------------------------------------------------------------------- Cartesian Forces: Max 0.045420789 RMS 0.014879421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054637193 RMS 0.012408264 Search for a saddle point. Step number 2 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13566 -0.00076 0.00723 0.01458 0.01734 Eigenvalues --- 0.01896 0.02174 0.02472 0.02859 0.04234 Eigenvalues --- 0.04823 0.05305 0.05878 0.06674 0.07110 Eigenvalues --- 0.09052 0.09697 0.12165 0.12240 0.13234 Eigenvalues --- 0.13600 0.14950 0.15766 0.16524 0.17924 Eigenvalues --- 0.24853 0.30829 0.35654 0.38641 0.39221 Eigenvalues --- 0.39527 0.39649 0.39909 0.39939 0.40336 Eigenvalues --- 0.40436 0.40532 0.47232 0.49140 0.54182 Eigenvalues --- 0.62363 1.55032 Eigenvectors required to have negative eigenvalues: R6 D24 R12 D30 R3 1 0.39187 -0.34741 -0.24315 0.23736 0.22930 D28 D12 D21 D10 R2 1 0.21846 -0.19911 -0.19448 -0.19090 -0.18056 RFO step: Lambda0=2.377683151D-03 Lambda=-3.34872605D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.07984342 RMS(Int)= 0.00421936 Iteration 2 RMS(Cart)= 0.00503036 RMS(Int)= 0.00166885 Iteration 3 RMS(Cart)= 0.00001530 RMS(Int)= 0.00166878 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03629 0.00017 0.00000 -0.00068 -0.00068 2.03561 R2 2.62649 0.01389 0.00000 0.00302 0.00302 2.62951 R3 2.59863 -0.01237 0.00000 0.00346 0.00346 2.60209 R4 2.02465 0.00007 0.00000 0.00199 0.00199 2.02664 R5 2.01622 0.00352 0.00000 0.00023 0.00069 2.01690 R6 3.95112 0.02905 0.00000 -0.04509 -0.04488 3.90624 R7 4.26664 0.01055 0.00000 0.08697 0.08732 4.35397 R8 3.89942 0.00558 0.00000 0.22927 0.22799 4.12741 R9 2.02600 -0.00239 0.00000 -0.00050 -0.00050 2.02549 R10 2.02675 -0.00014 0.00000 -0.00051 -0.00051 2.02625 R11 2.03252 0.00016 0.00000 -0.00175 -0.00175 2.03077 R12 2.60633 0.00135 0.00000 0.00041 0.00041 2.60674 R13 2.59220 -0.01566 0.00000 -0.00127 -0.00127 2.59093 R14 2.02299 -0.01211 0.00000 -0.00450 -0.00350 2.01949 R15 2.02483 -0.00187 0.00000 -0.00060 -0.00060 2.02424 R16 2.02665 -0.00116 0.00000 -0.00135 -0.00135 2.02530 R17 2.02632 0.00011 0.00000 0.00007 0.00007 2.02640 A1 2.03065 -0.00338 0.00000 -0.00749 -0.00784 2.02282 A2 2.03845 -0.00297 0.00000 0.00774 0.00735 2.04580 A3 2.21141 0.00653 0.00000 -0.00367 -0.00404 2.20737 A4 2.09408 -0.00884 0.00000 -0.02836 -0.02915 2.06494 A5 2.09838 0.00482 0.00000 0.02901 0.02671 2.12509 A6 1.61316 0.05464 0.00000 0.02751 0.02998 1.64313 A7 2.09114 0.04955 0.00000 0.03489 0.03175 2.12289 A8 2.08218 -0.00016 0.00000 -0.01126 -0.01152 2.07066 A9 1.75237 -0.01937 0.00000 0.01920 0.01805 1.77043 A10 1.58458 -0.01586 0.00000 -0.02932 -0.02722 1.55736 A11 1.46801 -0.00525 0.00000 0.03330 0.03193 1.49994 A12 2.11640 0.00112 0.00000 -0.02138 -0.02633 2.09007 A13 2.10500 -0.00089 0.00000 -0.01291 -0.01786 2.08715 A14 2.05084 -0.00223 0.00000 0.00899 0.00374 2.05459 A15 2.06211 0.00193 0.00000 0.01418 0.01289 2.07500 A16 2.06516 0.00157 0.00000 0.02185 0.02049 2.08564 A17 2.15130 -0.00387 0.00000 -0.04434 -0.04565 2.10565 A18 1.79858 0.01921 0.00000 -0.03204 -0.03351 1.76507 A19 1.52225 0.00454 0.00000 0.07249 0.07390 1.59616 A20 2.06431 -0.00185 0.00000 0.00398 0.00326 2.06758 A21 2.11377 0.00133 0.00000 -0.00485 -0.00570 2.10808 A22 2.10097 -0.00128 0.00000 -0.01010 -0.01577 2.08520 A23 1.49109 0.00925 0.00000 -0.09589 -0.09530 1.39578 A24 2.10983 0.00041 0.00000 -0.01379 -0.01658 2.09325 A25 2.12160 -0.00033 0.00000 0.00327 0.00049 2.12209 A26 2.04503 -0.00104 0.00000 -0.00454 -0.00742 2.03761 D1 0.04184 0.01658 0.00000 0.06979 0.06931 0.11114 D2 3.04244 -0.01777 0.00000 -0.01826 -0.01916 3.02328 D3 -1.76425 0.00786 0.00000 0.03591 0.03651 -1.72774 D4 -1.88539 0.00534 0.00000 0.10593 0.10642 -1.77897 D5 3.10189 0.01925 0.00000 0.01809 0.01775 3.11964 D6 -0.18069 -0.01510 0.00000 -0.06996 -0.07072 -0.25140 D7 1.29581 0.01052 0.00000 -0.01579 -0.01505 1.28077 D8 1.17466 0.00800 0.00000 0.05422 0.05486 1.22953 D9 -3.09781 0.01289 0.00000 0.13467 0.13379 -2.96402 D10 -0.11857 -0.00205 0.00000 -0.05090 -0.05026 -0.16883 D11 0.12564 0.01023 0.00000 0.18721 0.18657 0.31221 D12 3.10488 -0.00471 0.00000 0.00163 0.00252 3.10740 D13 -0.86135 -0.00248 0.00000 -0.11369 -0.11331 -0.97467 D14 1.25600 0.00160 0.00000 -0.10386 -0.10507 1.15093 D15 -2.97470 -0.00339 0.00000 -0.09418 -0.09415 -3.06885 D16 -0.85734 0.00069 0.00000 -0.08434 -0.08591 -0.94325 D17 1.23559 -0.00275 0.00000 -0.08749 -0.08803 1.14756 D18 -2.93024 0.00133 0.00000 -0.07766 -0.07979 -3.01003 D19 0.83034 0.00431 0.00000 0.05487 0.05156 0.88190 D20 -1.57420 0.00588 0.00000 0.06477 0.06477 -1.50943 D21 0.01195 0.00939 0.00000 0.12831 0.12824 0.14019 D22 3.05638 -0.01195 0.00000 -0.00096 -0.00126 3.05512 D23 1.46248 0.00171 0.00000 -0.02797 -0.02771 1.43477 D24 3.04863 0.00522 0.00000 0.03557 0.03575 3.08438 D25 -0.19012 -0.01612 0.00000 -0.09370 -0.09375 -0.28387 D26 -3.11663 0.00582 0.00000 0.08930 0.08890 -3.02773 D27 -0.10298 -0.00329 0.00000 -0.05361 -0.05337 -0.15635 D28 0.13005 0.00998 0.00000 0.18264 0.18241 0.31245 D29 -3.13948 0.00087 0.00000 0.03973 0.04013 -3.09935 D30 -1.39211 -0.01924 0.00000 0.02058 0.01968 -1.37243 D31 1.84591 0.00178 0.00000 0.14857 0.14688 1.99278 Item Value Threshold Converged? Maximum Force 0.054637 0.000450 NO RMS Force 0.012408 0.000300 NO Maximum Displacement 0.265383 0.001800 NO RMS Displacement 0.081953 0.001200 NO Predicted change in Energy=-1.606062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853427 -0.262954 -1.030082 2 1 0 1.128215 -1.236028 -1.401528 3 6 0 1.630939 0.231374 0.012668 4 1 0 2.500361 -0.323664 0.306259 5 1 0 1.510821 1.226137 0.380291 6 6 0 -0.303471 0.296342 -1.524861 7 1 0 -0.531463 1.321947 -1.312717 8 1 0 -0.799872 -0.163146 -2.356823 9 6 0 -0.861107 0.322480 1.041294 10 1 0 -1.027764 1.343840 1.330946 11 6 0 0.280516 -0.316454 1.478657 12 1 0 0.898178 0.178878 2.196429 13 1 0 0.439272 -1.355991 1.274732 14 6 0 -1.650202 -0.241849 0.072446 15 1 0 -1.561116 -1.286828 -0.148276 16 1 0 -2.519660 0.258902 -0.305929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077197 0.000000 3 C 1.391478 2.099035 0.000000 4 H 2.121765 2.373127 1.072454 0.000000 5 H 2.153766 3.063253 1.067300 1.840258 0.000000 6 C 1.376964 2.100737 2.471873 3.405713 2.790300 7 H 2.123609 3.050517 2.760793 3.810654 2.654503 8 H 2.122169 2.404409 3.417452 4.243738 3.842031 9 C 2.751902 3.514788 2.697530 3.501035 2.622893 10 H 3.419813 4.332479 3.169249 4.034628 2.713303 11 C 2.573880 3.140012 2.067094 2.510434 2.258239 12 H 3.256930 3.873005 2.304019 2.528296 2.184133 13 H 2.584265 2.766117 2.352149 2.500346 2.935239 14 C 2.735722 3.298574 3.315629 4.157949 3.498831 15 H 2.766934 2.967444 3.538369 4.198796 4.003895 16 H 3.489191 4.091717 4.162900 5.090655 4.201336 6 7 8 9 10 6 C 0.000000 7 H 1.071845 0.000000 8 H 1.072243 1.835130 0.000000 9 C 2.626175 2.578560 3.433188 0.000000 10 H 3.126897 2.689935 3.990311 1.074639 0.000000 11 C 3.120525 3.336980 3.987687 1.379430 2.118960 12 H 3.912257 3.957851 4.871597 2.109512 2.411524 13 H 3.334605 3.848191 4.018277 2.136058 3.073181 14 C 2.157481 2.369750 2.574995 1.371060 2.117938 15 H 2.446035 3.036745 2.592264 2.120133 3.064797 16 H 2.529564 2.469132 2.709605 2.137721 2.466212 11 12 13 14 15 11 C 0.000000 12 H 1.068670 0.000000 13 H 1.071180 1.848227 0.000000 14 C 2.389700 3.344032 2.655693 0.000000 15 H 2.641997 3.700549 2.455868 1.071744 0.000000 16 H 3.369981 4.236722 3.723124 1.072323 1.825636 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 -1.075185 0.808818 0.267501 2 1 0 -1.439329 1.090167 1.241460 3 6 0 -1.589311 -0.373793 -0.255295 4 1 0 -2.376233 -0.867183 0.280875 5 1 0 -1.376380 -0.686106 -1.253418 6 6 0 -0.053958 1.563408 -0.265153 7 1 0 0.229099 1.427537 -1.289980 8 1 0 0.234733 2.477638 0.214998 9 6 0 1.072163 -0.808409 -0.321085 10 1 0 1.313040 -1.033746 -1.343851 11 6 0 0.051772 -1.505099 0.292310 12 1 0 -0.380483 -2.334981 -0.223933 13 1 0 -0.162170 -1.361782 1.332077 14 6 0 1.613474 0.303572 0.270764 15 1 0 1.463493 0.478949 1.317370 16 1 0 2.380496 0.878524 -0.209847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128600 3.9978996 2.4772485 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 232.1405913528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 0.001727 0.004705 -0.030224 Ang= 3.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724703. 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) = -231.600627981 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020960072 0.006584975 -0.030963608 2 1 -0.001254818 -0.000797247 0.000436353 3 6 -0.035696019 -0.011560153 0.005014952 4 1 0.002893770 0.004517826 0.001065962 5 1 0.012822009 0.008115293 -0.012324010 6 6 0.004935719 -0.001891734 0.014014528 7 1 0.002979082 0.001630060 -0.010064484 8 1 -0.001062352 0.002042042 -0.001107558 9 6 -0.020203833 -0.012092283 0.020510653 10 1 -0.000413067 0.000157169 -0.000078170 11 6 0.017825674 0.011614744 -0.010822457 12 1 -0.002759876 -0.009658733 0.014171853 13 1 -0.005463486 -0.002461752 0.013570406 14 6 0.012303103 0.006277448 -0.009266350 15 1 -0.005647109 -0.001121093 0.003941583 16 1 -0.002218868 -0.001356560 0.001900347 ------------------------------------------------------------------- Cartesian Forces: Max 0.035696019 RMS 0.011213075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035266057 RMS 0.008503841 Search for a saddle point. Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13382 0.00136 0.00665 0.01621 0.01878 Eigenvalues --- 0.01980 0.02171 0.02721 0.02848 0.04218 Eigenvalues --- 0.04755 0.05308 0.05835 0.06647 0.07090 Eigenvalues --- 0.09020 0.09687 0.12177 0.12241 0.13210 Eigenvalues --- 0.13546 0.14868 0.15740 0.16477 0.17881 Eigenvalues --- 0.24936 0.30822 0.35635 0.38651 0.39218 Eigenvalues --- 0.39533 0.39648 0.39909 0.39939 0.40337 Eigenvalues --- 0.40436 0.40536 0.47253 0.49150 0.54219 Eigenvalues --- 0.62759 1.54938 Eigenvectors required to have negative eigenvalues: R6 D24 R12 D30 R3 1 0.39778 -0.35412 -0.24252 0.23340 0.22852 D21 D28 D12 D10 R2 1 -0.20626 0.20458 -0.19677 -0.18405 -0.18153 RFO step: Lambda0=1.402034539D-03 Lambda=-2.24618380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.04585243 RMS(Int)= 0.00374528 Iteration 2 RMS(Cart)= 0.00442855 RMS(Int)= 0.00103807 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00103804 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03561 0.00025 0.00000 -0.00217 -0.00217 2.03343 R2 2.62951 0.00322 0.00000 -0.01340 -0.01340 2.61611 R3 2.60209 -0.00606 0.00000 0.00628 0.00628 2.60837 R4 2.02664 0.00030 0.00000 0.00141 0.00141 2.02805 R5 2.01690 0.00325 0.00000 0.00389 0.00399 2.02090 R6 3.90624 0.02226 0.00000 0.00620 0.00630 3.91255 R7 4.35397 0.00612 0.00000 0.11754 0.11718 4.47114 R8 4.12741 0.00533 0.00000 0.23552 0.23567 4.36308 R9 2.02549 -0.00107 0.00000 0.00343 0.00343 2.02892 R10 2.02625 0.00048 0.00000 0.00193 0.00193 2.02818 R11 2.03077 0.00019 0.00000 0.00079 0.00079 2.03156 R12 2.60674 0.00423 0.00000 0.00060 0.00060 2.60734 R13 2.59093 -0.00170 0.00000 0.01512 0.01512 2.60604 R14 2.01949 -0.00578 0.00000 0.00278 0.00297 2.02246 R15 2.02424 -0.00100 0.00000 0.00042 0.00042 2.02465 R16 2.02530 -0.00019 0.00000 0.00098 0.00098 2.02628 R17 2.02640 0.00050 0.00000 0.00128 0.00128 2.02768 A1 2.02282 0.00221 0.00000 0.02292 0.02224 2.04506 A2 2.04580 0.00214 0.00000 0.02120 0.02052 2.06632 A3 2.20737 -0.00431 0.00000 -0.05142 -0.05210 2.15527 A4 2.06494 -0.00316 0.00000 0.01371 0.01225 2.07718 A5 2.12509 -0.00100 0.00000 -0.01828 -0.02155 2.10354 A6 1.64313 0.03527 0.00000 0.05362 0.05403 1.69716 A7 2.12289 0.03283 0.00000 0.04103 0.04095 2.16383 A8 2.07066 -0.00068 0.00000 -0.01901 -0.02025 2.05041 A9 1.77043 -0.01277 0.00000 -0.00956 -0.01026 1.76017 A10 1.55736 -0.01135 0.00000 -0.01441 -0.01417 1.54320 A11 1.49994 -0.00185 0.00000 0.05573 0.05628 1.55622 A12 2.09007 0.00138 0.00000 -0.01603 -0.01766 2.07242 A13 2.08715 0.00039 0.00000 0.00949 0.00788 2.09502 A14 2.05459 -0.00424 0.00000 -0.02669 -0.02848 2.02610 A15 2.07500 -0.00109 0.00000 -0.00905 -0.01018 2.06482 A16 2.08564 -0.00159 0.00000 -0.01528 -0.01636 2.06929 A17 2.10565 0.00239 0.00000 0.00932 0.00824 2.11389 A18 1.76507 0.01703 0.00000 -0.00173 -0.00227 1.76280 A19 1.59616 0.00325 0.00000 0.03691 0.03751 1.63367 A20 2.06758 -0.00011 0.00000 0.00406 0.00239 2.06997 A21 2.10808 -0.00163 0.00000 -0.00856 -0.00962 2.09845 A22 2.08520 -0.00154 0.00000 -0.01742 -0.02002 2.06518 A23 1.39578 0.00758 0.00000 -0.05176 -0.05160 1.34418 A24 2.09325 0.00080 0.00000 -0.00656 -0.00960 2.08366 A25 2.12209 -0.00103 0.00000 -0.01506 -0.01809 2.10400 A26 2.03761 -0.00164 0.00000 -0.01199 -0.01528 2.02233 D1 0.11114 0.01186 0.00000 0.06312 0.06310 0.17424 D2 3.02328 -0.01257 0.00000 -0.05769 -0.05689 2.96639 D3 -1.72774 0.00695 0.00000 0.04009 0.03962 -1.68811 D4 -1.77897 0.00511 0.00000 0.04039 0.04003 -1.73895 D5 3.11964 0.01248 0.00000 -0.00170 -0.00169 3.11796 D6 -0.25140 -0.01195 0.00000 -0.12251 -0.12168 -0.37308 D7 1.28077 0.00757 0.00000 -0.02472 -0.02517 1.25560 D8 1.22953 0.00573 0.00000 -0.02442 -0.02476 1.20477 D9 -2.96402 0.00869 0.00000 0.04804 0.04773 -2.91629 D10 -0.16883 -0.00019 0.00000 -0.06543 -0.06507 -0.23390 D11 0.31221 0.00807 0.00000 0.11359 0.11323 0.42544 D12 3.10740 -0.00081 0.00000 0.00012 0.00043 3.10783 D13 -0.97467 0.00186 0.00000 0.01627 0.01539 -0.95927 D14 1.15093 0.00357 0.00000 0.01631 0.01471 1.16564 D15 -3.06885 -0.00200 0.00000 -0.01084 -0.01062 -3.07946 D16 -0.94325 -0.00029 0.00000 -0.01080 -0.01130 -0.95455 D17 1.14756 -0.00058 0.00000 -0.00184 -0.00064 1.14692 D18 -3.01003 0.00113 0.00000 -0.00180 -0.00132 -3.01135 D19 0.88190 0.00387 0.00000 -0.02474 -0.02523 0.85668 D20 -1.50943 0.00428 0.00000 -0.03594 -0.03597 -1.54540 D21 0.14019 0.00668 0.00000 0.03520 0.03522 0.17541 D22 3.05512 -0.00991 0.00000 -0.07664 -0.07662 2.97850 D23 1.43477 0.00243 0.00000 -0.12446 -0.12450 1.31027 D24 3.08438 0.00484 0.00000 -0.05332 -0.05331 3.03108 D25 -0.28387 -0.01176 0.00000 -0.16516 -0.16515 -0.44902 D26 -3.02773 0.00495 0.00000 0.05269 0.05227 -2.97545 D27 -0.15635 -0.00346 0.00000 -0.09631 -0.09561 -0.25195 D28 0.31245 0.00675 0.00000 0.14103 0.14032 0.45278 D29 -3.09935 -0.00166 0.00000 -0.00797 -0.00756 -3.10691 D30 -1.37243 -0.01639 0.00000 -0.04398 -0.04406 -1.41649 D31 1.99278 -0.00001 0.00000 0.06523 0.06432 2.05710 Item Value Threshold Converged? Maximum Force 0.035266 0.000450 NO RMS Force 0.008504 0.000300 NO Maximum Displacement 0.171219 0.001800 NO RMS Displacement 0.046394 0.001200 NO Predicted change in Energy=-1.206138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855321 -0.281662 -1.060959 2 1 0 1.109377 -1.263704 -1.420021 3 6 0 1.599362 0.217745 -0.005724 4 1 0 2.484647 -0.305812 0.300733 5 1 0 1.504111 1.241122 0.289686 6 6 0 -0.311292 0.301076 -1.513321 7 1 0 -0.469535 1.347499 -1.332494 8 1 0 -0.827971 -0.115548 -2.356746 9 6 0 -0.871932 0.293391 1.074844 10 1 0 -1.058799 1.310582 1.368352 11 6 0 0.290439 -0.309863 1.509211 12 1 0 0.881469 0.189558 2.248586 13 1 0 0.439583 -1.360855 1.364043 14 6 0 -1.604828 -0.237883 0.034452 15 1 0 -1.542588 -1.288582 -0.170248 16 1 0 -2.490292 0.255921 -0.316887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076047 0.000000 3 C 1.384386 2.105947 0.000000 4 H 2.123557 2.402066 1.073200 0.000000 5 H 2.136361 3.058278 1.069412 1.831550 0.000000 6 C 1.380290 2.115547 2.435239 3.387681 2.725841 7 H 2.117343 3.052705 2.704995 3.758731 2.556963 8 H 2.130758 2.439064 3.395634 4.251098 3.779254 9 C 2.806375 3.546051 2.698266 3.496414 2.675863 10 H 3.478598 4.370693 3.185624 4.038384 2.781519 11 C 2.631665 3.187613 2.070430 2.504992 2.316419 12 H 3.343026 3.952543 2.366027 2.570934 2.308844 13 H 2.686658 2.865149 2.390256 2.534962 3.009608 14 C 2.693357 3.245721 3.236671 4.098698 3.452260 15 H 2.749040 2.931803 3.488257 4.172084 3.986641 16 H 3.469259 4.060022 4.101652 5.044503 4.158582 6 7 8 9 10 6 C 0.000000 7 H 1.073658 0.000000 8 H 1.073265 1.821559 0.000000 9 C 2.648202 2.658635 3.456150 0.000000 10 H 3.143550 2.764627 3.995433 1.075056 0.000000 11 C 3.141820 3.376344 4.029172 1.379745 2.113322 12 H 3.948046 3.998772 4.921825 2.112550 2.407519 13 H 3.406619 3.928484 4.123318 2.130783 3.062963 14 C 2.087897 2.381359 2.517201 1.379059 2.115463 15 H 2.418046 3.074277 2.582142 2.121950 3.058921 16 H 2.486269 2.511266 2.657503 2.134809 2.449799 11 12 13 14 15 11 C 0.000000 12 H 1.070240 0.000000 13 H 1.071401 1.838874 0.000000 14 C 2.402526 3.356600 2.684863 0.000000 15 H 2.671790 3.729840 2.507643 1.072261 0.000000 16 H 3.374494 4.237314 3.744817 1.073000 1.818003 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 -1.241265 0.577145 0.282102 2 1 0 -1.636655 0.763527 1.265365 3 6 0 -1.446245 -0.682930 -0.253358 4 1 0 -2.115202 -1.357894 0.245320 5 1 0 -1.221085 -0.880012 -1.280053 6 6 0 -0.381983 1.507401 -0.266951 7 1 0 -0.149774 1.441466 -1.313121 8 1 0 -0.288557 2.480141 0.176835 9 6 0 1.249623 -0.578236 -0.297822 10 1 0 1.556357 -0.733911 -1.316362 11 6 0 0.386107 -1.491000 0.272178 12 1 0 0.181318 -2.400231 -0.253914 13 1 0 0.177568 -1.453321 1.322413 14 6 0 1.450698 0.662780 0.268968 15 1 0 1.294466 0.791854 1.321904 16 1 0 2.099958 1.377420 -0.199092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866537 4.0278208 2.4777239 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 232.0767433336 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993951 -0.002070 0.002007 -0.109785 Ang= -12.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.612300729 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.018160391 0.003695786 -0.016829229 2 1 -0.001525074 -0.000801014 0.000278969 3 6 -0.020626997 -0.007468628 0.000816497 4 1 0.001804244 0.003053177 0.000983639 5 1 0.008545576 0.004145760 -0.006971041 6 6 -0.003900890 0.000406441 0.010956210 7 1 0.001302810 0.000471679 -0.006541435 8 1 -0.000243925 0.000629313 -0.000733252 9 6 -0.007799711 -0.004649875 0.013274994 10 1 -0.000519231 0.000317121 0.000286604 11 6 0.005716289 0.007934411 -0.007153054 12 1 -0.001485588 -0.006936807 0.009852762 13 1 -0.001686680 -0.001065254 0.007777892 14 6 0.008461635 0.002478927 -0.009414798 15 1 -0.004221922 -0.001128878 0.002222901 16 1 -0.001980926 -0.001082159 0.001192338 ------------------------------------------------------------------- Cartesian Forces: Max 0.020626997 RMS 0.006861540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013527047 RMS 0.003583249 Search for a saddle point. Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13508 0.00166 0.00978 0.01639 0.01888 Eigenvalues --- 0.01970 0.02288 0.02711 0.02986 0.04192 Eigenvalues --- 0.04643 0.05215 0.05772 0.06571 0.07049 Eigenvalues --- 0.09053 0.09615 0.12164 0.12241 0.13159 Eigenvalues --- 0.13450 0.14804 0.15672 0.16443 0.17786 Eigenvalues --- 0.24859 0.30801 0.35551 0.38628 0.39189 Eigenvalues --- 0.39514 0.39645 0.39844 0.39932 0.40336 Eigenvalues --- 0.40435 0.40528 0.47200 0.49133 0.54247 Eigenvalues --- 0.62729 1.54267 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 D30 1 0.39267 -0.35403 -0.24123 0.22963 0.22492 D28 D21 D12 R7 D10 1 0.21463 -0.19838 -0.19194 0.18646 -0.18623 RFO step: Lambda0=1.229175771D-06 Lambda=-1.03572556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.03110915 RMS(Int)= 0.00345238 Iteration 2 RMS(Cart)= 0.00447184 RMS(Int)= 0.00107842 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00107839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00028 0.00000 -0.00122 -0.00122 2.03221 R2 2.61611 0.00081 0.00000 0.00098 0.00098 2.61709 R3 2.60837 0.00183 0.00000 0.00986 0.00986 2.61823 R4 2.02805 0.00028 0.00000 0.00252 0.00252 2.03057 R5 2.02090 0.00102 0.00000 0.00427 0.00472 2.02561 R6 3.91255 0.00902 0.00000 -0.04489 -0.04446 3.86808 R7 4.47114 0.00418 0.00000 0.10442 0.10421 4.57535 R8 4.36308 0.00501 0.00000 0.23184 0.23124 4.59432 R9 2.02892 -0.00083 0.00000 0.00029 0.00029 2.02920 R10 2.02818 0.00045 0.00000 0.00335 0.00335 2.03153 R11 2.03156 0.00047 0.00000 0.00113 0.00113 2.03269 R12 2.60734 0.00095 0.00000 0.00823 0.00823 2.61557 R13 2.60604 0.00322 0.00000 0.01844 0.01844 2.62449 R14 2.02246 -0.00264 0.00000 0.00197 0.00255 2.02501 R15 2.02465 -0.00024 0.00000 0.00176 0.00176 2.02642 R16 2.02628 0.00044 0.00000 0.00247 0.00247 2.02874 R17 2.02768 0.00075 0.00000 0.00363 0.00363 2.03131 A1 2.04506 0.00203 0.00000 0.01075 0.00928 2.05434 A2 2.06632 0.00102 0.00000 0.00734 0.00588 2.07220 A3 2.15527 -0.00337 0.00000 -0.03452 -0.03596 2.11931 A4 2.07718 -0.00100 0.00000 0.00252 0.00110 2.07828 A5 2.10354 -0.00032 0.00000 -0.00518 -0.00900 2.09455 A6 1.69716 0.01353 0.00000 0.05574 0.05626 1.75342 A7 2.16383 0.01246 0.00000 0.04459 0.04360 2.20744 A8 2.05041 -0.00184 0.00000 -0.03465 -0.03581 2.01460 A9 1.76017 -0.00435 0.00000 -0.00422 -0.00505 1.75512 A10 1.54320 -0.00461 0.00000 -0.01876 -0.01782 1.52538 A11 1.55622 -0.00029 0.00000 0.05558 0.05544 1.61166 A12 2.07242 0.00158 0.00000 0.00076 -0.00026 2.07216 A13 2.09502 -0.00108 0.00000 -0.00868 -0.00969 2.08533 A14 2.02610 -0.00246 0.00000 -0.02760 -0.02878 1.99733 A15 2.06482 0.00064 0.00000 0.00275 0.00247 2.06729 A16 2.06929 0.00021 0.00000 -0.00558 -0.00582 2.06347 A17 2.11389 -0.00127 0.00000 -0.00738 -0.00763 2.10626 A18 1.76280 0.00535 0.00000 -0.00251 -0.00387 1.75894 A19 1.63367 0.00185 0.00000 0.03836 0.03949 1.67316 A20 2.06997 0.00123 0.00000 0.00677 0.00428 2.07425 A21 2.09845 -0.00074 0.00000 -0.00508 -0.00657 2.09189 A22 2.06518 -0.00250 0.00000 -0.04120 -0.04485 2.02032 A23 1.34418 0.00208 0.00000 -0.07382 -0.07362 1.27056 A24 2.08366 0.00044 0.00000 -0.00840 -0.01056 2.07310 A25 2.10400 -0.00094 0.00000 -0.01803 -0.02018 2.08382 A26 2.02233 -0.00151 0.00000 -0.01825 -0.02073 2.00160 D1 0.17424 0.00561 0.00000 0.07667 0.07635 0.25059 D2 2.96639 -0.00498 0.00000 -0.05113 -0.05093 2.91546 D3 -1.68811 0.00271 0.00000 0.04651 0.04645 -1.64166 D4 -1.73895 0.00294 0.00000 0.06485 0.06490 -1.67405 D5 3.11796 0.00390 0.00000 -0.01940 -0.01965 3.09831 D6 -0.37308 -0.00669 0.00000 -0.14720 -0.14693 -0.52001 D7 1.25560 0.00100 0.00000 -0.04956 -0.04955 1.20605 D8 1.20477 0.00123 0.00000 -0.03122 -0.03110 1.17366 D9 -2.91629 0.00439 0.00000 0.05212 0.05198 -2.86431 D10 -0.23390 -0.00096 0.00000 -0.04060 -0.04023 -0.27413 D11 0.42544 0.00601 0.00000 0.14901 0.14863 0.57407 D12 3.10783 0.00067 0.00000 0.05628 0.05643 -3.11893 D13 -0.95927 0.00073 0.00000 -0.00771 -0.00823 -0.96750 D14 1.16564 0.00150 0.00000 -0.00321 -0.00493 1.16071 D15 -3.07946 -0.00115 0.00000 -0.02611 -0.02589 -3.10535 D16 -0.95455 -0.00038 0.00000 -0.02160 -0.02259 -0.97714 D17 1.14692 0.00115 0.00000 -0.00196 -0.00080 1.14613 D18 -3.01135 0.00192 0.00000 0.00254 0.00250 -3.00885 D19 0.85668 0.00139 0.00000 -0.02243 -0.02306 0.83361 D20 -1.54540 0.00118 0.00000 -0.01983 -0.01999 -1.56539 D21 0.17541 0.00291 0.00000 0.07576 0.07615 0.25155 D22 2.97850 -0.00418 0.00000 -0.06263 -0.06278 2.91572 D23 1.31027 -0.00044 0.00000 -0.06121 -0.06143 1.24884 D24 3.03108 0.00129 0.00000 0.03437 0.03471 3.06579 D25 -0.44902 -0.00580 0.00000 -0.10402 -0.10422 -0.55324 D26 -2.97545 0.00320 0.00000 0.06481 0.06434 -2.91111 D27 -0.25195 -0.00264 0.00000 -0.06092 -0.06031 -0.31227 D28 0.45278 0.00476 0.00000 0.10498 0.10437 0.55715 D29 -3.10691 -0.00109 0.00000 -0.02076 -0.02029 -3.12720 D30 -1.41649 -0.00583 0.00000 -0.04978 -0.04962 -1.46612 D31 2.05710 0.00080 0.00000 0.07911 0.07673 2.13383 Item Value Threshold Converged? Maximum Force 0.013527 0.000450 NO RMS Force 0.003583 0.000300 NO Maximum Displacement 0.113125 0.001800 NO RMS Displacement 0.032228 0.001200 NO Predicted change in Energy=-6.118735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872602 -0.277863 -1.095266 2 1 0 1.119832 -1.265396 -1.441876 3 6 0 1.570562 0.215582 -0.005619 4 1 0 2.470588 -0.281459 0.306665 5 1 0 1.509296 1.256291 0.243699 6 6 0 -0.319836 0.293885 -1.508572 7 1 0 -0.454578 1.352130 -1.385986 8 1 0 -0.846419 -0.127483 -2.345749 9 6 0 -0.869554 0.288362 1.092490 10 1 0 -1.068502 1.300212 1.398452 11 6 0 0.305089 -0.309379 1.515169 12 1 0 0.861618 0.148099 2.308450 13 1 0 0.434916 -1.368130 1.405210 14 6 0 -1.573905 -0.220889 0.009269 15 1 0 -1.547889 -1.278530 -0.173105 16 1 0 -2.476747 0.267553 -0.309722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075399 0.000000 3 C 1.384906 2.111702 0.000000 4 H 2.125790 2.418692 1.074532 0.000000 5 H 2.133503 3.058063 1.071909 1.814586 0.000000 6 C 1.385506 2.123311 2.416320 3.378250 2.709687 7 H 2.121980 3.055050 2.701544 3.753702 2.553793 8 H 2.131046 2.444990 3.381671 4.249888 3.764235 9 C 2.853418 3.576986 2.676809 3.478327 2.704858 10 H 3.532257 4.408924 3.180015 4.027262 2.824965 11 C 2.671598 3.212770 2.046901 2.480050 2.349058 12 H 3.430284 4.016165 2.421172 2.603929 2.431208 13 H 2.762722 2.930113 2.405884 2.555702 3.064472 14 C 2.684891 3.233115 3.174649 4.055864 3.426827 15 H 2.776778 2.954097 3.461959 4.168032 3.993172 16 H 3.483202 4.070268 4.059050 5.015722 4.143961 6 7 8 9 10 6 C 0.000000 7 H 1.073809 0.000000 8 H 1.075037 1.806637 0.000000 9 C 2.658522 2.728855 3.463372 0.000000 10 H 3.166068 2.851788 4.013312 1.075655 0.000000 11 C 3.146024 3.428470 4.033081 1.384101 2.119235 12 H 3.998342 4.102550 4.965370 2.120186 2.425041 13 H 3.438324 3.997723 4.153398 2.131525 3.062737 14 C 2.035072 2.382019 2.466590 1.388818 2.121087 15 H 2.400849 3.096253 2.556824 2.125328 3.057698 16 H 2.467832 2.534525 2.638072 2.133003 2.442826 11 12 13 14 15 11 C 0.000000 12 H 1.071590 0.000000 13 H 1.072334 1.815727 0.000000 14 C 2.409602 3.369593 2.701884 0.000000 15 H 2.687573 3.741538 2.535868 1.073565 0.000000 16 H 3.376638 4.244263 3.754229 1.074921 1.808816 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 -1.386893 0.209381 0.275687 2 1 0 -1.808918 0.265794 1.263207 3 6 0 -1.163244 -1.048830 -0.258028 4 1 0 -1.619147 -1.902620 0.208676 5 1 0 -0.943778 -1.157221 -1.301615 6 6 0 -0.783069 1.337395 -0.255923 7 1 0 -0.594868 1.372602 -1.312524 8 1 0 -0.962266 2.296177 0.196106 9 6 0 1.378524 -0.209918 -0.288804 10 1 0 1.737631 -0.268134 -1.301072 11 6 0 0.794008 -1.333689 0.269064 12 1 0 0.921685 -2.279122 -0.218952 13 1 0 0.617954 -1.374909 1.326043 14 6 0 1.163838 1.047349 0.260747 15 1 0 1.015476 1.129602 1.320825 16 1 0 1.617242 1.907702 -0.197152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881609 4.0374090 2.4763213 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 231.9481871543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989531 -0.001407 0.002340 -0.144298 Ang= -16.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618161802 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.009163305 0.000788406 -0.003142611 2 1 -0.001216680 -0.000629498 -0.000068648 3 6 -0.006357870 -0.002882752 -0.001131784 4 1 0.001018929 0.001407420 0.000468779 5 1 0.003975546 0.001605299 -0.003651232 6 6 -0.006356297 0.000830216 0.003981308 7 1 0.000441099 0.000326074 -0.002363825 8 1 0.000535107 0.000354555 -0.000837382 9 6 -0.002798061 -0.004249783 0.005445112 10 1 0.000070167 -0.000061385 0.000332937 11 6 -0.001079882 0.004637690 -0.002814436 12 1 0.000158703 -0.002379556 0.004890323 13 1 -0.000648914 -0.000542299 0.002180881 14 6 0.005393913 0.001601469 -0.003817378 15 1 -0.001870857 -0.000431127 0.000699076 16 1 -0.000428209 -0.000374729 -0.000171119 ------------------------------------------------------------------- Cartesian Forces: Max 0.009163305 RMS 0.002948667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005021148 RMS 0.001301872 Search for a saddle point. Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13356 0.00236 0.00983 0.01652 0.01890 Eigenvalues --- 0.02048 0.02287 0.02738 0.02898 0.04153 Eigenvalues --- 0.04640 0.05096 0.05698 0.06461 0.06972 Eigenvalues --- 0.08997 0.09507 0.12149 0.12230 0.13059 Eigenvalues --- 0.13360 0.14723 0.15534 0.16375 0.17649 Eigenvalues --- 0.24799 0.30764 0.35362 0.38569 0.39116 Eigenvalues --- 0.39472 0.39637 0.39755 0.39930 0.40336 Eigenvalues --- 0.40431 0.40517 0.47092 0.49116 0.54240 Eigenvalues --- 0.62718 1.53324 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 D28 1 0.38248 -0.34597 -0.23953 0.23052 0.22878 D30 R7 D10 D23 D21 1 0.21104 0.20741 -0.18987 -0.18963 -0.18359 RFO step: Lambda0=2.812206565D-04 Lambda=-2.23634493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02301554 RMS(Int)= 0.00097879 Iteration 2 RMS(Cart)= 0.00112434 RMS(Int)= 0.00057888 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00057888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03221 0.00032 0.00000 0.00032 0.00032 2.03253 R2 2.61709 0.00002 0.00000 0.00695 0.00695 2.62404 R3 2.61823 0.00502 0.00000 0.00645 0.00645 2.62468 R4 2.03057 0.00034 0.00000 0.00195 0.00195 2.03252 R5 2.02561 -0.00031 0.00000 0.00218 0.00230 2.02791 R6 3.86808 0.00140 0.00000 -0.05941 -0.05907 3.80901 R7 4.57535 0.00191 0.00000 0.05596 0.05541 4.63077 R8 4.59432 0.00357 0.00000 0.16220 0.16227 4.75659 R9 2.02920 0.00000 0.00000 0.00054 0.00054 2.02974 R10 2.03153 0.00025 0.00000 0.00232 0.00232 2.03385 R11 2.03269 0.00002 0.00000 0.00006 0.00006 2.03275 R12 2.61557 -0.00259 0.00000 0.01255 0.01255 2.62812 R13 2.62449 0.00070 0.00000 0.00069 0.00069 2.62518 R14 2.02501 0.00025 0.00000 0.00493 0.00526 2.03027 R15 2.02642 0.00023 0.00000 0.00252 0.00252 2.02893 R16 2.02874 0.00026 0.00000 0.00171 0.00171 2.03045 R17 2.03131 0.00024 0.00000 0.00235 0.00235 2.03366 A1 2.05434 0.00120 0.00000 0.01269 0.01218 2.06652 A2 2.07220 -0.00039 0.00000 -0.00530 -0.00568 2.06653 A3 2.11931 -0.00107 0.00000 -0.02103 -0.02146 2.09786 A4 2.07828 0.00067 0.00000 0.00437 0.00339 2.08167 A5 2.09455 -0.00024 0.00000 -0.02005 -0.02218 2.07236 A6 1.75342 0.00133 0.00000 0.03599 0.03635 1.78977 A7 2.20744 0.00118 0.00000 0.02746 0.02710 2.23454 A8 2.01460 -0.00137 0.00000 -0.02598 -0.02715 1.98745 A9 1.75512 -0.00027 0.00000 -0.00304 -0.00329 1.75183 A10 1.52538 -0.00073 0.00000 -0.00392 -0.00370 1.52168 A11 1.61166 0.00086 0.00000 0.05579 0.05593 1.66759 A12 2.07216 0.00047 0.00000 0.00973 0.00971 2.08187 A13 2.08533 -0.00104 0.00000 -0.00790 -0.00793 2.07740 A14 1.99733 -0.00069 0.00000 -0.00983 -0.00986 1.98746 A15 2.06729 0.00089 0.00000 -0.00372 -0.00384 2.06346 A16 2.06347 0.00122 0.00000 0.00003 -0.00010 2.06336 A17 2.10626 -0.00274 0.00000 -0.00441 -0.00454 2.10172 A18 1.75894 -0.00061 0.00000 0.01921 0.01887 1.77780 A19 1.67316 0.00057 0.00000 0.01751 0.01801 1.69117 A20 2.07425 0.00165 0.00000 -0.00587 -0.00828 2.06597 A21 2.09189 -0.00073 0.00000 -0.01720 -0.01834 2.07355 A22 2.02032 -0.00106 0.00000 -0.02277 -0.02475 1.99557 A23 1.27056 -0.00032 0.00000 -0.05002 -0.05033 1.22023 A24 2.07310 0.00020 0.00000 0.00530 0.00525 2.07835 A25 2.08382 0.00005 0.00000 -0.00132 -0.00137 2.08244 A26 2.00160 -0.00093 0.00000 -0.01478 -0.01484 1.98676 D1 0.25059 0.00153 0.00000 0.05079 0.05061 0.30120 D2 2.91546 -0.00104 0.00000 -0.05329 -0.05269 2.86277 D3 -1.64166 0.00074 0.00000 0.02949 0.02921 -1.61246 D4 -1.67405 0.00094 0.00000 0.02861 0.02875 -1.64530 D5 3.09831 0.00047 0.00000 -0.00220 -0.00252 3.09579 D6 -0.52001 -0.00209 0.00000 -0.10628 -0.10581 -0.62583 D7 1.20605 -0.00032 0.00000 -0.02349 -0.02392 1.18213 D8 1.17366 -0.00012 0.00000 -0.02438 -0.02438 1.14929 D9 -2.86431 0.00155 0.00000 -0.00692 -0.00672 -2.87104 D10 -0.27413 -0.00114 0.00000 -0.02565 -0.02544 -0.29957 D11 0.57407 0.00236 0.00000 0.04370 0.04349 0.61756 D12 -3.11893 -0.00033 0.00000 0.02497 0.02477 -3.09415 D13 -0.96750 0.00127 0.00000 0.01874 0.01846 -0.94904 D14 1.16071 0.00052 0.00000 0.01041 0.00947 1.17017 D15 -3.10535 0.00018 0.00000 0.00290 0.00320 -3.10215 D16 -0.97714 -0.00056 0.00000 -0.00543 -0.00579 -0.98293 D17 1.14613 0.00144 0.00000 0.01724 0.01837 1.16450 D18 -3.00885 0.00069 0.00000 0.00891 0.00938 -2.99947 D19 0.83361 -0.00009 0.00000 -0.03760 -0.03718 0.79643 D20 -1.56539 -0.00037 0.00000 -0.02364 -0.02379 -1.58919 D21 0.25155 0.00017 0.00000 0.06087 0.06071 0.31227 D22 2.91572 -0.00043 0.00000 -0.05114 -0.05089 2.86483 D23 1.24884 -0.00229 0.00000 -0.05147 -0.05159 1.19725 D24 3.06579 -0.00176 0.00000 0.03304 0.03291 3.09870 D25 -0.55324 -0.00235 0.00000 -0.07898 -0.07868 -0.63192 D26 -2.91111 0.00056 0.00000 0.01353 0.01351 -2.89760 D27 -0.31227 -0.00109 0.00000 -0.01253 -0.01253 -0.32480 D28 0.55715 0.00253 0.00000 0.04199 0.04199 0.59913 D29 -3.12720 0.00089 0.00000 0.01593 0.01595 -3.11125 D30 -1.46612 -0.00023 0.00000 -0.06779 -0.06752 -1.53364 D31 2.13383 0.00029 0.00000 0.03850 0.03780 2.17163 Item Value Threshold Converged? Maximum Force 0.005021 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.092910 0.001800 NO RMS Displacement 0.022764 0.001200 NO Predicted change in Energy=-1.078027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878492 -0.279591 -1.112963 2 1 0 1.101494 -1.274220 -1.456231 3 6 0 1.556063 0.202842 -0.001067 4 1 0 2.459522 -0.286260 0.317339 5 1 0 1.541269 1.257885 0.194533 6 6 0 -0.318575 0.303056 -1.508757 7 1 0 -0.450269 1.362840 -1.393915 8 1 0 -0.850329 -0.113698 -2.346553 9 6 0 -0.876888 0.281963 1.105168 10 1 0 -1.092144 1.287435 1.421061 11 6 0 0.321732 -0.293341 1.513211 12 1 0 0.843183 0.147311 2.342786 13 1 0 0.438980 -1.357468 1.431711 14 6 0 -1.560557 -0.221805 0.005784 15 1 0 -1.532983 -1.278464 -0.187070 16 1 0 -2.471917 0.254502 -0.311528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388581 2.122698 0.000000 4 H 2.132009 2.442509 1.075565 0.000000 5 H 2.124300 3.054501 1.073123 1.800737 0.000000 6 C 1.388921 2.123006 2.407788 3.376350 2.696649 7 H 2.131225 3.060382 2.703885 3.756968 2.549590 8 H 2.130278 2.439077 3.375237 4.252200 3.749413 9 C 2.883888 3.591165 2.673812 3.474937 2.762094 10 H 3.572150 4.433163 3.195589 4.038447 2.905187 11 C 2.684579 3.223001 2.015641 2.449552 2.373286 12 H 3.482197 4.064481 2.450496 2.627351 2.517080 13 H 2.798278 2.964129 2.394848 2.543993 3.096082 14 C 2.684008 3.214278 3.145425 4.032649 3.441865 15 H 2.769520 2.924253 3.430900 4.144755 4.003713 16 H 3.486086 4.051740 4.040257 5.000698 4.167558 6 7 8 9 10 6 C 0.000000 7 H 1.074093 0.000000 8 H 1.076266 1.802146 0.000000 9 C 2.672968 2.756033 3.474425 0.000000 10 H 3.186101 2.888214 4.026979 1.075684 0.000000 11 C 3.146104 3.433701 4.037793 1.390743 2.122826 12 H 4.025956 4.136843 4.992595 2.123317 2.427953 13 H 3.460864 4.021816 4.181454 2.127410 3.056136 14 C 2.027765 2.388095 2.459593 1.389184 2.121374 15 H 2.392247 3.099231 2.546775 2.129619 3.060109 16 H 2.464263 2.546965 2.628011 2.133518 2.443888 11 12 13 14 15 11 C 0.000000 12 H 1.074374 0.000000 13 H 1.073665 1.804937 0.000000 14 C 2.412564 3.372802 2.705762 0.000000 15 H 2.702109 3.752223 2.552515 1.074468 0.000000 16 H 3.381461 4.248148 3.756415 1.076165 1.801963 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 -1.419139 -0.006676 0.274834 2 1 0 -1.829328 -0.003164 1.269108 3 6 0 -0.967397 -1.210679 -0.249058 4 1 0 -1.280396 -2.133086 0.207055 5 1 0 -0.802103 -1.283435 -1.306875 6 6 0 -0.984150 1.196999 -0.264657 7 1 0 -0.809514 1.266097 -1.322203 8 1 0 -1.311495 2.118938 0.183921 9 6 0 1.411038 0.010562 -0.278893 10 1 0 1.794991 0.018361 -1.283689 11 6 0 0.984703 -1.201677 0.252973 12 1 0 1.312069 -2.109603 -0.219025 13 1 0 0.845158 -1.280315 1.314622 14 6 0 0.972831 1.210822 0.266251 15 1 0 0.801746 1.271808 1.325256 16 1 0 1.291561 2.138287 -0.176865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973626 4.0274626 2.4714037 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 231.7702911799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996864 -0.000780 0.001342 -0.079113 Ang= -9.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619227331 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002251043 0.000603809 -0.000805816 2 1 -0.000423556 -0.000213378 0.000241876 3 6 0.000119649 0.000392017 0.003334232 4 1 0.000565249 0.000068441 -0.000578953 5 1 0.000924334 0.000957999 -0.000503650 6 6 0.000257336 -0.000933776 -0.001430711 7 1 0.000726398 -0.000082391 -0.000333134 8 1 0.000245845 0.000337731 -0.000108364 9 6 -0.001406214 -0.002098954 -0.001810777 10 1 -0.000239963 -0.000035673 0.000196390 11 6 -0.000900906 0.001221195 -0.001831242 12 1 0.001257989 -0.000647570 0.001158778 13 1 0.000380839 -0.000277579 0.000248486 14 6 0.000596518 0.000214118 0.001393404 15 1 -0.000297787 0.000187699 0.000817998 16 1 0.000445314 0.000306310 0.000011483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334232 RMS 0.000985567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002765947 RMS 0.000831589 Search for a saddle point. Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13505 0.00229 0.01074 0.01621 0.01852 Eigenvalues --- 0.01904 0.02407 0.02745 0.02850 0.04145 Eigenvalues --- 0.04620 0.05013 0.05694 0.06359 0.06983 Eigenvalues --- 0.08958 0.09399 0.12158 0.12232 0.12991 Eigenvalues --- 0.13291 0.14671 0.15445 0.16315 0.17633 Eigenvalues --- 0.24729 0.30735 0.35186 0.38475 0.39024 Eigenvalues --- 0.39432 0.39631 0.39711 0.39930 0.40335 Eigenvalues --- 0.40429 0.40510 0.46991 0.49075 0.54234 Eigenvalues --- 0.62683 1.52312 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 D28 1 -0.38648 0.34550 0.23998 -0.22985 -0.21806 D30 R7 D21 A18 R2 1 -0.21567 -0.20161 0.18764 0.18368 0.18294 RFO step: Lambda0=3.590718871D-05 Lambda=-2.83073187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01766086 RMS(Int)= 0.00026667 Iteration 2 RMS(Cart)= 0.00038875 RMS(Int)= 0.00006919 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00003 0.00000 0.00054 0.00054 2.03307 R2 2.62404 0.00276 0.00000 0.00362 0.00362 2.62766 R3 2.62468 -0.00081 0.00000 0.00032 0.00032 2.62500 R4 2.03252 0.00027 0.00000 0.00118 0.00118 2.03370 R5 2.02791 0.00091 0.00000 0.00488 0.00491 2.03282 R6 3.80901 0.00064 0.00000 0.00009 0.00007 3.80908 R7 4.63077 -0.00060 0.00000 -0.01304 -0.01305 4.61771 R8 4.75659 0.00040 0.00000 0.04432 0.04432 4.80091 R9 2.02974 -0.00021 0.00000 0.00038 0.00038 2.03013 R10 2.03385 -0.00017 0.00000 -0.00061 -0.00061 2.03324 R11 2.03275 0.00007 0.00000 0.00046 0.00046 2.03321 R12 2.62812 0.00001 0.00000 -0.00092 -0.00092 2.62720 R13 2.62518 -0.00238 0.00000 -0.00279 -0.00279 2.62239 R14 2.03027 0.00136 0.00000 0.00318 0.00319 2.03346 R15 2.02893 0.00030 0.00000 0.00182 0.00182 2.03076 R16 2.03045 -0.00034 0.00000 -0.00048 -0.00048 2.02997 R17 2.03366 -0.00024 0.00000 -0.00067 -0.00067 2.03299 A1 2.06652 -0.00127 0.00000 -0.00687 -0.00688 2.05964 A2 2.06653 -0.00121 0.00000 -0.00262 -0.00264 2.06389 A3 2.09786 0.00277 0.00000 0.00585 0.00583 2.10368 A4 2.08167 -0.00035 0.00000 -0.01130 -0.01136 2.07031 A5 2.07236 -0.00035 0.00000 0.00054 0.00043 2.07280 A6 1.78977 0.00090 0.00000 -0.00577 -0.00559 1.78418 A7 2.23454 0.00139 0.00000 -0.00169 -0.00188 2.23266 A8 1.98745 0.00001 0.00000 -0.00490 -0.00518 1.98227 A9 1.75183 -0.00026 0.00000 0.01569 0.01563 1.76746 A10 1.52168 -0.00054 0.00000 0.00248 0.00251 1.52419 A11 1.66759 0.00058 0.00000 0.01974 0.01963 1.68722 A12 2.08187 -0.00093 0.00000 -0.01035 -0.01045 2.07142 A13 2.07740 0.00025 0.00000 -0.00240 -0.00250 2.07490 A14 1.98746 0.00017 0.00000 0.00060 0.00049 1.98795 A15 2.06346 -0.00029 0.00000 -0.00152 -0.00152 2.06193 A16 2.06336 -0.00005 0.00000 0.00166 0.00166 2.06502 A17 2.10172 0.00045 0.00000 -0.00095 -0.00095 2.10077 A18 1.77780 0.00160 0.00000 -0.00959 -0.00955 1.76826 A19 1.69117 0.00005 0.00000 0.00591 0.00595 1.69711 A20 2.06597 0.00043 0.00000 0.02383 0.02380 2.08977 A21 2.07355 -0.00050 0.00000 0.00060 0.00059 2.07414 A22 1.99557 -0.00024 0.00000 -0.01775 -0.01777 1.97780 A23 1.22023 0.00078 0.00000 -0.00191 -0.00206 1.21816 A24 2.07835 -0.00057 0.00000 -0.00768 -0.00777 2.07058 A25 2.08244 -0.00015 0.00000 -0.00406 -0.00414 2.07830 A26 1.98676 0.00043 0.00000 0.00024 0.00014 1.98690 D1 0.30120 0.00070 0.00000 0.03015 0.03012 0.33132 D2 2.86277 -0.00057 0.00000 -0.00052 -0.00051 2.86226 D3 -1.61246 0.00056 0.00000 0.01973 0.01968 -1.59278 D4 -1.64530 0.00064 0.00000 0.03980 0.03986 -1.60544 D5 3.09579 0.00135 0.00000 0.01792 0.01790 3.11369 D6 -0.62583 0.00009 0.00000 -0.01274 -0.01273 -0.63856 D7 1.18213 0.00121 0.00000 0.00750 0.00746 1.18959 D8 1.14929 0.00129 0.00000 0.02758 0.02764 1.17693 D9 -2.87104 0.00086 0.00000 0.01000 0.00997 -2.86107 D10 -0.29957 -0.00007 0.00000 -0.01294 -0.01292 -0.31248 D11 0.61756 0.00022 0.00000 0.02306 0.02304 0.64060 D12 -3.09415 -0.00071 0.00000 0.00012 0.00015 -3.09400 D13 -0.94904 0.00031 0.00000 -0.01796 -0.01793 -0.96697 D14 1.17017 0.00023 0.00000 -0.01802 -0.01801 1.15217 D15 -3.10215 0.00046 0.00000 -0.00963 -0.00953 -3.11167 D16 -0.98293 0.00038 0.00000 -0.00969 -0.00961 -0.99254 D17 1.16450 0.00035 0.00000 -0.01253 -0.01260 1.15190 D18 -2.99947 0.00027 0.00000 -0.01260 -0.01268 -3.01215 D19 0.79643 0.00029 0.00000 0.02107 0.02105 0.81748 D20 -1.58919 0.00059 0.00000 0.00924 0.00933 -1.57986 D21 0.31227 0.00034 0.00000 0.00177 0.00166 0.31392 D22 2.86483 -0.00029 0.00000 0.00793 0.00795 2.87278 D23 1.19725 0.00090 0.00000 0.00703 0.00711 1.20436 D24 3.09870 0.00065 0.00000 -0.00045 -0.00056 3.09815 D25 -0.63192 0.00002 0.00000 0.00572 0.00574 -0.62618 D26 -2.89760 0.00083 0.00000 0.02618 0.02616 -2.87144 D27 -0.32480 0.00040 0.00000 0.00428 0.00430 -0.32049 D28 0.59913 0.00057 0.00000 0.02903 0.02901 0.62814 D29 -3.11125 0.00014 0.00000 0.00713 0.00715 -3.10410 D30 -1.53364 -0.00125 0.00000 0.01352 0.01344 -1.52019 D31 2.17163 -0.00055 0.00000 0.00241 0.00241 2.17404 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.068371 0.001800 NO RMS Displacement 0.017711 0.001200 NO Predicted change in Energy=-1.255134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876348 -0.273915 -1.106588 2 1 0 1.104697 -1.272517 -1.435392 3 6 0 1.549517 0.216956 0.006682 4 1 0 2.464980 -0.261852 0.308102 5 1 0 1.535852 1.276074 0.194467 6 6 0 -0.325654 0.292799 -1.511066 7 1 0 -0.451951 1.355540 -1.417567 8 1 0 -0.846351 -0.136005 -2.349314 9 6 0 -0.875983 0.280158 1.105881 10 1 0 -1.084842 1.285579 1.427014 11 6 0 0.317518 -0.304103 1.514543 12 1 0 0.857193 0.111130 2.347754 13 1 0 0.432156 -1.368529 1.421359 14 6 0 -1.556257 -0.212789 0.001363 15 1 0 -1.550539 -1.272223 -0.176125 16 1 0 -2.459610 0.276684 -0.317607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.390498 2.120371 0.000000 4 H 2.127263 2.431376 1.076189 0.000000 5 H 2.128417 3.055757 1.075723 1.800391 0.000000 6 C 1.389091 2.121755 2.413623 3.377077 2.709405 7 H 2.125137 3.054530 2.707532 3.755313 2.560532 8 H 2.128632 2.435878 3.378680 4.247659 3.760276 9 C 2.876227 3.576585 2.663697 3.477392 2.763959 10 H 3.563345 4.419423 3.177915 4.030848 2.896083 11 C 2.680211 3.203060 2.015680 2.463509 2.392466 12 H 3.475789 4.035831 2.443589 2.623790 2.540535 13 H 2.790342 2.936419 2.400744 2.568355 3.117264 14 C 2.673735 3.204366 3.135369 4.033217 3.437315 15 H 2.784270 2.938712 3.444041 4.168899 4.019573 16 H 3.471925 4.043977 4.022665 4.993308 4.150267 6 7 8 9 10 6 C 0.000000 7 H 1.074296 0.000000 8 H 1.075945 1.802335 0.000000 9 C 2.674217 2.775615 3.480293 0.000000 10 H 3.192850 2.914976 4.042082 1.075927 0.000000 11 C 3.150281 3.455974 4.038841 1.390255 2.121641 12 H 4.040127 4.176129 5.002557 2.138858 2.449202 13 H 3.454476 4.032580 4.167934 2.128127 3.057058 14 C 2.014310 2.385898 2.456735 1.387706 2.121278 15 H 2.394098 3.106962 2.551396 2.123312 3.054387 16 H 2.445071 2.530719 2.626928 2.129368 2.439582 11 12 13 14 15 11 C 0.000000 12 H 1.076061 0.000000 13 H 1.074630 1.796735 0.000000 14 C 2.410203 3.381599 2.702945 0.000000 15 H 2.699120 3.752440 2.548001 1.074213 0.000000 16 H 3.377355 4.258256 3.754071 1.075813 1.801539 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 -1.411047 -0.085786 0.274802 2 1 0 -1.808540 -0.117005 1.274044 3 6 0 -0.893103 -1.260674 -0.258917 4 1 0 -1.174964 -2.198134 0.188193 5 1 0 -0.734947 -1.320977 -1.321240 6 6 0 -1.047900 1.147964 -0.250135 7 1 0 -0.901587 1.234106 -1.310929 8 1 0 -1.429732 2.041815 0.211266 9 6 0 1.405694 0.084799 -0.281567 10 1 0 1.785643 0.104791 -1.287976 11 6 0 1.050924 -1.145048 0.261040 12 1 0 1.417715 -2.051943 -0.187196 13 1 0 0.911613 -1.221923 1.323825 14 6 0 0.899005 1.260353 0.254220 15 1 0 0.753846 1.321180 1.316841 16 1 0 1.159515 2.198447 -0.203481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917447 4.0456812 2.4766013 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 231.8878534737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.000168 -0.001208 -0.027387 Ang= -3.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619232644 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.000003040 -0.000868912 0.000930677 2 1 -0.000182745 -0.000058230 -0.000110249 3 6 0.001313361 0.000954846 -0.001510814 4 1 -0.000307974 -0.000267058 0.000832757 5 1 -0.000368136 -0.001008245 0.000181884 6 6 0.001129335 0.000437711 -0.000260770 7 1 -0.000407681 -0.000026989 -0.000053089 8 1 -0.000260061 0.000131719 0.000000067 9 6 0.000855786 0.000567628 0.002356378 10 1 -0.000084896 -0.000037689 -0.000080727 11 6 0.001200126 -0.000131765 -0.001145653 12 1 -0.001408001 0.000883300 0.000328151 13 1 0.000013074 0.000120115 -0.000898561 14 6 -0.001332882 -0.000608032 -0.000210143 15 1 0.000088754 -0.000047159 -0.000607281 16 1 -0.000245019 -0.000041241 0.000247371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356378 RMS 0.000738818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616056 RMS 0.000676452 Search for a saddle point. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13282 -0.00814 0.01084 0.01628 0.01890 Eigenvalues --- 0.02271 0.02341 0.02777 0.03190 0.04113 Eigenvalues --- 0.04654 0.05532 0.05934 0.06453 0.07306 Eigenvalues --- 0.09071 0.09575 0.12199 0.12230 0.13058 Eigenvalues --- 0.13359 0.14682 0.15468 0.16453 0.17569 Eigenvalues --- 0.24916 0.30958 0.35162 0.38441 0.39015 Eigenvalues --- 0.39443 0.39628 0.39706 0.39930 0.40335 Eigenvalues --- 0.40428 0.40513 0.46984 0.49105 0.54270 Eigenvalues --- 0.62941 1.52229 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 R7 1 -0.39344 0.35129 0.24061 -0.22861 -0.20927 D30 D21 D28 D12 R2 1 -0.20758 0.19708 -0.19311 0.18698 0.18469 RFO step: Lambda0=2.278734807D-05 Lambda=-8.20784346D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.06660816 RMS(Int)= 0.00356760 Iteration 2 RMS(Cart)= 0.00520005 RMS(Int)= 0.00046549 Iteration 3 RMS(Cart)= 0.00001663 RMS(Int)= 0.00046539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00005 0.00000 -0.00135 -0.00135 2.03171 R2 2.62766 -0.00040 0.00000 -0.00979 -0.00979 2.61787 R3 2.62500 -0.00009 0.00000 0.01641 0.01641 2.64141 R4 2.03370 0.00009 0.00000 0.00241 0.00241 2.03612 R5 2.03282 -0.00032 0.00000 -0.00749 -0.00776 2.02506 R6 3.80908 0.00055 0.00000 0.02073 0.02074 3.82982 R7 4.61771 0.00008 0.00000 0.11518 0.11499 4.73270 R8 4.80091 -0.00054 0.00000 0.22588 0.22607 5.02699 R9 2.03013 0.00002 0.00000 0.00261 0.00261 2.03274 R10 2.03324 0.00007 0.00000 0.00064 0.00064 2.03388 R11 2.03321 -0.00004 0.00000 0.00025 0.00025 2.03346 R12 2.62720 0.00005 0.00000 -0.00466 -0.00466 2.62254 R13 2.62239 0.00143 0.00000 0.01718 0.01718 2.63956 R14 2.03346 -0.00001 0.00000 0.00538 0.00564 2.03910 R15 2.03076 -0.00004 0.00000 -0.00316 -0.00316 2.02759 R16 2.02997 0.00015 0.00000 0.00093 0.00093 2.03089 R17 2.03299 0.00011 0.00000 0.00198 0.00198 2.03497 A1 2.05964 0.00036 0.00000 0.02177 0.02158 2.08122 A2 2.06389 0.00003 0.00000 0.01253 0.01239 2.07628 A3 2.10368 -0.00035 0.00000 -0.04408 -0.04423 2.05945 A4 2.07031 0.00016 0.00000 0.04202 0.04113 2.11144 A5 2.07280 -0.00026 0.00000 0.00467 0.00509 2.07789 A6 1.78418 0.00030 0.00000 -0.04326 -0.04228 1.74190 A7 2.23266 0.00030 0.00000 -0.05794 -0.05844 2.17422 A8 1.98227 0.00040 0.00000 -0.02597 -0.02628 1.95599 A9 1.76746 -0.00081 0.00000 -0.02767 -0.02785 1.73961 A10 1.52419 -0.00043 0.00000 -0.04814 -0.04727 1.47692 A11 1.68722 -0.00001 0.00000 0.03533 0.03585 1.72307 A12 2.07142 0.00046 0.00000 -0.00977 -0.00984 2.06158 A13 2.07490 0.00022 0.00000 0.00728 0.00721 2.08212 A14 1.98795 -0.00041 0.00000 -0.00971 -0.00979 1.97817 A15 2.06193 -0.00044 0.00000 -0.00119 -0.00119 2.06074 A16 2.06502 -0.00075 0.00000 -0.00713 -0.00713 2.05789 A17 2.10077 0.00139 0.00000 0.00841 0.00841 2.10919 A18 1.76826 0.00262 0.00000 0.00959 0.01086 1.77911 A19 1.69711 -0.00092 0.00000 -0.02199 -0.02277 1.67434 A20 2.08977 -0.00200 0.00000 -0.04977 -0.04981 2.03996 A21 2.07414 -0.00006 0.00000 0.00672 0.00656 2.08070 A22 1.97780 0.00123 0.00000 0.01957 0.01872 1.99652 A23 1.21816 0.00039 0.00000 -0.06449 -0.06458 1.15359 A24 2.07058 0.00074 0.00000 0.00280 0.00240 2.07298 A25 2.07830 -0.00043 0.00000 -0.01921 -0.01961 2.05869 A26 1.98690 -0.00018 0.00000 -0.01153 -0.01201 1.97489 D1 0.33132 -0.00032 0.00000 0.05246 0.05204 0.38336 D2 2.86226 0.00033 0.00000 0.07959 0.07971 2.94197 D3 -1.59278 0.00041 0.00000 0.09663 0.09793 -1.49485 D4 -1.60544 -0.00009 0.00000 0.13414 0.13324 -1.47220 D5 3.11369 -0.00016 0.00000 0.02518 0.02471 3.13840 D6 -0.63856 0.00049 0.00000 0.05231 0.05238 -0.58618 D7 1.18959 0.00057 0.00000 0.06935 0.07060 1.26019 D8 1.17693 0.00008 0.00000 0.10686 0.10590 1.28283 D9 -2.86107 -0.00008 0.00000 -0.01673 -0.01666 -2.87773 D10 -0.31248 0.00026 0.00000 -0.04190 -0.04180 -0.35429 D11 0.64060 -0.00031 0.00000 0.00880 0.00870 0.64930 D12 -3.09400 0.00003 0.00000 -0.01638 -0.01644 -3.11044 D13 -0.96697 -0.00045 0.00000 -0.09666 -0.09629 -1.06326 D14 1.15217 -0.00009 0.00000 -0.09383 -0.09364 1.05852 D15 -3.11167 -0.00043 0.00000 -0.11545 -0.11592 3.05559 D16 -0.99254 -0.00007 0.00000 -0.11262 -0.11328 -1.10581 D17 1.15190 -0.00065 0.00000 -0.09188 -0.09151 1.06040 D18 -3.01215 -0.00029 0.00000 -0.08905 -0.08886 -3.10101 D19 0.81748 -0.00041 0.00000 0.02299 0.02383 0.84132 D20 -1.57986 -0.00014 0.00000 -0.00078 -0.00083 -1.58069 D21 0.31392 0.00050 0.00000 0.05456 0.05444 0.36836 D22 2.87278 -0.00065 0.00000 0.01715 0.01732 2.89010 D23 1.20436 0.00033 0.00000 -0.00201 -0.00206 1.20230 D24 3.09815 0.00097 0.00000 0.05333 0.05321 -3.13183 D25 -0.62618 -0.00017 0.00000 0.01591 0.01609 -0.61009 D26 -2.87144 -0.00013 0.00000 0.07102 0.07089 -2.80055 D27 -0.32049 0.00004 0.00000 0.01665 0.01677 -0.30372 D28 0.62814 -0.00067 0.00000 0.07106 0.07094 0.69908 D29 -3.10410 -0.00050 0.00000 0.01669 0.01682 -3.08728 D30 -1.52019 -0.00250 0.00000 -0.02667 -0.02570 -1.54589 D31 2.17404 -0.00108 0.00000 0.01126 0.01208 2.18612 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.227026 0.001800 NO RMS Displacement 0.067743 0.001200 NO Predicted change in Energy=-1.354474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904949 -0.309423 -1.097577 2 1 0 1.113993 -1.331338 -1.358169 3 6 0 1.558004 0.260653 -0.017007 4 1 0 2.490585 -0.141714 0.342611 5 1 0 1.492993 1.320067 0.130558 6 6 0 -0.303004 0.260615 -1.509494 7 1 0 -0.399454 1.331064 -1.465679 8 1 0 -0.842522 -0.182981 -2.328351 9 6 0 -0.870831 0.261146 1.122016 10 1 0 -1.079000 1.247913 1.497332 11 6 0 0.330046 -0.334381 1.481451 12 1 0 0.817648 0.045711 2.365823 13 1 0 0.461245 -1.387116 1.320922 14 6 0 -1.577920 -0.173692 -0.001363 15 1 0 -1.631656 -1.228009 -0.202641 16 1 0 -2.478004 0.354472 -0.266924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075137 0.000000 3 C 1.385315 2.128449 0.000000 4 H 2.148607 2.490556 1.077466 0.000000 5 H 2.123522 3.064294 1.071615 1.782403 0.000000 6 C 1.397773 2.136608 2.385554 3.375841 2.652888 7 H 2.127948 3.064387 2.660088 3.713666 2.475772 8 H 2.141131 2.467372 3.361792 4.271457 3.709449 9 C 2.899230 3.553428 2.682651 3.474031 2.773440 10 H 3.618688 4.428955 3.197139 4.000798 2.913491 11 C 2.642446 3.109974 2.026653 2.449899 2.431985 12 H 3.482654 3.981483 2.504438 2.631964 2.660167 13 H 2.684666 2.758028 2.389159 2.574168 3.132142 14 C 2.717489 3.229158 3.165899 4.083145 3.417488 15 H 2.842371 2.980689 3.524841 4.297698 4.045633 16 H 3.546140 4.115241 4.044826 5.030369 4.105993 6 7 8 9 10 6 C 0.000000 7 H 1.075678 0.000000 8 H 1.076282 1.798011 0.000000 9 C 2.692077 2.839558 3.478949 0.000000 10 H 3.258517 3.041074 4.091360 1.076060 0.000000 11 C 3.114567 3.462867 3.989038 1.387787 2.118801 12 H 4.039818 4.220649 4.984349 2.108181 2.407663 13 H 3.363087 3.986785 4.057948 2.128558 3.057263 14 C 2.022003 2.407757 2.440445 1.396796 2.125080 15 H 2.385201 3.108447 2.496689 2.133344 3.053773 16 H 2.506674 2.590582 2.685729 2.126233 2.422405 11 12 13 14 15 11 C 0.000000 12 H 1.079045 0.000000 13 H 1.072956 1.808822 0.000000 14 C 2.421754 3.374974 2.716437 0.000000 15 H 2.735510 3.770738 2.593606 1.074703 0.000000 16 H 3.378828 4.229422 3.767435 1.076861 1.795740 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 -1.398668 0.236994 0.303794 2 1 0 -1.733584 0.267612 1.324976 3 6 0 -1.188166 -0.990481 -0.302911 4 1 0 -1.665218 -1.882064 0.069156 5 1 0 -1.035922 -1.027740 -1.363002 6 6 0 -0.745385 1.352423 -0.228002 7 1 0 -0.636669 1.414719 -1.296358 8 1 0 -0.871079 2.311259 0.244458 9 6 0 1.397496 -0.276685 -0.264655 10 1 0 1.806137 -0.396065 -1.252920 11 6 0 0.715285 -1.348447 0.293795 12 1 0 0.922612 -2.325237 -0.115150 13 1 0 0.504379 -1.344159 1.345810 14 6 0 1.201070 1.022570 0.209042 15 1 0 1.104116 1.177955 1.268024 16 1 0 1.715433 1.825473 -0.291366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133458 3.9927013 2.4696864 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 231.4912343800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992393 0.001814 0.000017 0.123096 Ang= 14.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.617569816 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008535518 0.006400206 0.001095868 2 1 0.001187907 0.000759492 -0.000979966 3 6 0.007372043 -0.003391736 0.003702455 4 1 -0.001646520 -0.003225520 -0.001727724 5 1 -0.003014721 0.001971198 0.000219441 6 6 -0.001942845 -0.002066021 -0.002046635 7 1 -0.000226880 -0.000900331 0.000812577 8 1 0.000785463 -0.000269943 -0.000321466 9 6 -0.000395949 -0.000645499 -0.006872087 10 1 0.000314127 -0.000214350 0.000241128 11 6 -0.004419410 0.003784437 0.008159438 12 1 0.003683517 -0.001511664 -0.003311396 13 1 0.000254276 -0.000330950 0.000695082 14 6 0.003883873 -0.001059849 0.003000254 15 1 0.001343716 -0.000053584 -0.000196606 16 1 0.001356921 0.000754115 -0.002470364 ------------------------------------------------------------------- Cartesian Forces: Max 0.008535518 RMS 0.003070939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012535845 RMS 0.003501566 Search for a saddle point. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13422 -0.00191 0.01283 0.01627 0.01894 Eigenvalues --- 0.02281 0.02432 0.02807 0.03207 0.04141 Eigenvalues --- 0.04624 0.05541 0.06216 0.06462 0.07734 Eigenvalues --- 0.09112 0.09701 0.12192 0.12243 0.12963 Eigenvalues --- 0.13454 0.14680 0.15408 0.16450 0.17672 Eigenvalues --- 0.25618 0.30954 0.35065 0.38261 0.38920 Eigenvalues --- 0.39449 0.39618 0.39697 0.39931 0.40335 Eigenvalues --- 0.40429 0.40510 0.47083 0.49102 0.54304 Eigenvalues --- 0.63327 1.52062 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R7 R3 1 -0.39206 0.32806 0.23927 -0.23487 -0.23008 D28 D30 D12 R2 D23 1 -0.21314 -0.19791 0.18767 0.18447 0.18352 RFO step: Lambda0=5.379149365D-04 Lambda=-3.88186485D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.08027547 RMS(Int)= 0.00628349 Iteration 2 RMS(Cart)= 0.00802189 RMS(Int)= 0.00163025 Iteration 3 RMS(Cart)= 0.00002960 RMS(Int)= 0.00163014 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00163014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 -0.00025 0.00000 0.00120 0.00120 2.03292 R2 2.61787 0.00362 0.00000 0.01171 0.01171 2.62957 R3 2.64141 0.00033 0.00000 -0.01714 -0.01714 2.62427 R4 2.03612 -0.00080 0.00000 -0.00410 -0.00410 2.03202 R5 2.02506 0.00013 0.00000 0.01598 0.01737 2.04243 R6 3.82982 -0.00440 0.00000 -0.01571 -0.01762 3.81220 R7 4.73270 0.00011 0.00000 -0.03597 -0.03611 4.69659 R8 5.02699 0.00087 0.00000 0.18472 0.18572 5.21270 R9 2.03274 -0.00084 0.00000 -0.00274 -0.00274 2.03000 R10 2.03388 -0.00004 0.00000 0.00146 0.00146 2.03534 R11 2.03346 -0.00017 0.00000 -0.00274 -0.00274 2.03072 R12 2.62254 -0.00452 0.00000 0.00651 0.00651 2.62905 R13 2.63956 -0.00349 0.00000 -0.00706 -0.00706 2.63250 R14 2.03910 -0.00201 0.00000 -0.00318 -0.00324 2.03586 R15 2.02759 0.00025 0.00000 0.00526 0.00526 2.03285 R16 2.03089 0.00002 0.00000 0.00102 0.00102 2.03191 R17 2.03497 -0.00016 0.00000 0.00079 0.00079 2.03576 A1 2.08122 -0.00297 0.00000 -0.00969 -0.00973 2.07148 A2 2.07628 -0.00359 0.00000 -0.01517 -0.01520 2.06108 A3 2.05945 0.00696 0.00000 0.01787 0.01783 2.07728 A4 2.11144 0.00062 0.00000 0.00679 0.00630 2.11775 A5 2.07789 -0.00121 0.00000 -0.05051 -0.05040 2.02749 A6 1.74190 -0.00126 0.00000 -0.00307 0.00141 1.74332 A7 2.17422 -0.00209 0.00000 -0.00309 -0.00732 2.16690 A8 1.95599 0.00125 0.00000 0.04323 0.04383 1.99982 A9 1.73961 0.00095 0.00000 -0.02650 -0.02862 1.71099 A10 1.47692 0.00115 0.00000 -0.08867 -0.08708 1.38984 A11 1.72307 -0.00085 0.00000 0.03223 0.02966 1.75273 A12 2.06158 0.00046 0.00000 0.03730 0.03617 2.09775 A13 2.08212 -0.00109 0.00000 0.00900 0.00787 2.08999 A14 1.97817 0.00059 0.00000 -0.00109 -0.00239 1.97578 A15 2.06074 0.00497 0.00000 0.02738 0.02741 2.08815 A16 2.05789 0.00555 0.00000 0.02569 0.02573 2.08362 A17 2.10919 -0.01174 0.00000 -0.04960 -0.04957 2.05962 A18 1.77911 -0.01254 0.00000 -0.06454 -0.06731 1.71180 A19 1.67434 0.00186 0.00000 0.03220 0.03479 1.70914 A20 2.03996 0.00853 0.00000 0.12563 0.12583 2.16579 A21 2.08070 -0.00110 0.00000 -0.04481 -0.04512 2.03558 A22 1.99652 -0.00306 0.00000 -0.05790 -0.05727 1.93925 A23 1.15359 -0.00298 0.00000 -0.05893 -0.06247 1.09112 A24 2.07298 -0.00102 0.00000 0.01719 0.01588 2.08886 A25 2.05869 0.00280 0.00000 0.03236 0.03105 2.08974 A26 1.97489 0.00022 0.00000 0.00149 -0.00003 1.97486 D1 0.38336 -0.00137 0.00000 0.02722 0.02750 0.41086 D2 2.94197 0.00030 0.00000 0.03974 0.04035 2.98232 D3 -1.49485 -0.00190 0.00000 0.05925 0.05927 -1.43558 D4 -1.47220 -0.00189 0.00000 0.15401 0.15311 -1.31909 D5 3.13840 -0.00102 0.00000 0.00443 0.00470 -3.14009 D6 -0.58618 0.00065 0.00000 0.01694 0.01755 -0.56863 D7 1.26019 -0.00155 0.00000 0.03645 0.03646 1.29665 D8 1.28283 -0.00153 0.00000 0.13121 0.13031 1.41315 D9 -2.87773 -0.00042 0.00000 -0.04818 -0.04844 -2.92617 D10 -0.35429 -0.00029 0.00000 0.02910 0.02939 -0.32490 D11 0.64930 -0.00091 0.00000 -0.02667 -0.02695 0.62235 D12 -3.11044 -0.00077 0.00000 0.05062 0.05088 -3.05956 D13 -1.06326 0.00542 0.00000 -0.07873 -0.07866 -1.14192 D14 1.05852 0.00168 0.00000 -0.13212 -0.13258 0.92594 D15 3.05559 0.00486 0.00000 -0.07640 -0.07678 2.97880 D16 -1.10581 0.00112 0.00000 -0.12978 -0.13071 -1.23652 D17 1.06040 0.00353 0.00000 -0.12328 -0.12264 0.93775 D18 -3.10101 -0.00020 0.00000 -0.17666 -0.17657 3.00561 D19 0.84132 0.00070 0.00000 0.16644 0.16560 1.00692 D20 -1.58069 -0.00190 0.00000 0.05766 0.06163 -1.51906 D21 0.36836 -0.00214 0.00000 0.05615 0.05344 0.42180 D22 2.89010 0.00413 0.00000 0.07550 0.07425 2.96436 D23 1.20230 -0.00447 0.00000 0.07419 0.07816 1.28046 D24 -3.13183 -0.00471 0.00000 0.07268 0.06996 -3.06187 D25 -0.61009 0.00156 0.00000 0.09203 0.09078 -0.51931 D26 -2.80055 -0.00237 0.00000 -0.01956 -0.01989 -2.82044 D27 -0.30372 0.00096 0.00000 0.06352 0.06385 -0.23987 D28 0.69908 0.00030 0.00000 -0.03643 -0.03676 0.66231 D29 -3.08728 0.00363 0.00000 0.04665 0.04698 -3.04030 D30 -1.54589 0.01025 0.00000 0.07933 0.07491 -1.47098 D31 2.18612 0.00383 0.00000 0.06036 0.05528 2.24140 Item Value Threshold Converged? Maximum Force 0.012536 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.343953 0.001800 NO RMS Displacement 0.080053 0.001200 NO Predicted change in Energy=-1.929121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892100 -0.289264 -1.081607 2 1 0 1.113254 -1.316280 -1.313165 3 6 0 1.521308 0.299570 0.010946 4 1 0 2.455175 -0.076927 0.388312 5 1 0 1.390884 1.367154 0.117718 6 6 0 -0.312026 0.237502 -1.530045 7 1 0 -0.484308 1.297265 -1.495543 8 1 0 -0.847103 -0.253750 -2.325287 9 6 0 -0.833420 0.306148 1.128619 10 1 0 -1.001997 1.308427 1.477620 11 6 0 0.328810 -0.364214 1.496530 12 1 0 0.903878 -0.136301 2.378572 13 1 0 0.373843 -1.413807 1.265143 14 6 0 -1.530213 -0.155855 0.014326 15 1 0 -1.603339 -1.213129 -0.167255 16 1 0 -2.379771 0.396447 -0.351376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.391510 2.128555 0.000000 4 H 2.156143 2.496351 1.075297 0.000000 5 H 2.104967 3.053739 1.080808 1.814196 0.000000 6 C 1.388704 2.119599 2.395750 3.381769 2.625098 7 H 2.140774 3.068563 2.699518 3.752049 2.474640 8 H 2.138416 2.448746 3.372464 4.277841 3.688385 9 C 2.866536 3.519108 2.606526 3.392589 2.663678 10 H 3.562283 4.376282 3.088040 3.880442 2.752936 11 C 2.640019 3.068577 2.017330 2.414976 2.454945 12 H 3.463578 3.881380 2.485329 2.524120 2.758444 13 H 2.653380 2.684010 2.413576 2.624505 3.175642 14 C 2.662042 3.177536 3.085320 4.003675 3.295915 15 H 2.813678 2.950191 3.476123 4.251017 3.962883 16 H 3.421780 4.007455 3.919066 4.914054 3.921755 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.077054 1.796035 0.000000 9 C 2.710176 2.826732 3.499019 0.000000 10 H 3.266341 3.017917 4.114181 1.074608 0.000000 11 C 3.151648 3.517694 4.000157 1.391231 2.137553 12 H 4.110406 4.357859 5.020559 2.185487 2.555643 13 H 3.318179 3.963296 3.965807 2.105794 3.057554 14 C 2.005939 2.342046 2.439265 1.393059 2.136437 15 H 2.372554 3.052647 2.479798 2.140156 3.070093 16 H 2.385391 2.390266 2.582276 2.142368 2.464792 11 12 13 14 15 11 C 0.000000 12 H 1.077333 0.000000 13 H 1.075739 1.775580 0.000000 14 C 2.386694 3.393352 2.602386 0.000000 15 H 2.687385 3.731881 2.449752 1.075243 0.000000 16 H 3.365973 4.303347 3.670497 1.077277 1.796519 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 -1.302820 -0.514818 0.294072 2 1 0 -1.577123 -0.687579 1.319841 3 6 0 -0.467567 -1.431245 -0.337444 4 1 0 -0.393115 -2.448062 0.004320 5 1 0 -0.340587 -1.304737 -1.403285 6 6 0 -1.363143 0.785839 -0.188785 7 1 0 -1.291777 0.974230 -1.243955 8 1 0 -1.946323 1.524055 0.335604 9 6 0 1.324921 0.460839 -0.306012 10 1 0 1.694911 0.546463 -1.311277 11 6 0 1.323696 -0.779872 0.323398 12 1 0 1.980679 -1.591739 0.059029 13 1 0 1.104480 -0.786067 1.376546 14 6 0 0.488179 1.452451 0.201120 15 1 0 0.353053 1.542876 1.263999 16 1 0 0.396211 2.391402 -0.318917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6285788 4.0716053 2.5218878 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 232.6392728306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962893 -0.003248 -0.001752 -0.269858 Ang= -31.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724705. 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) = -231.614823031 A.U. after 13 cycles NFock= 13 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 0.000834876 0.001276103 0.000370804 2 1 0.002165446 0.001004063 -0.001900519 3 6 0.000767419 -0.000475274 -0.000745237 4 1 0.000943457 -0.000406842 -0.003381485 5 1 0.002577718 -0.004846607 0.004176145 6 6 -0.001548293 -0.000727392 0.001110152 7 1 0.004526422 0.000690010 -0.001498179 8 1 0.001672779 -0.000370306 0.000268983 9 6 -0.004317080 -0.006734251 0.000514641 10 1 0.000344813 -0.000055681 0.000045580 11 6 0.000452674 -0.001523528 -0.001976007 12 1 -0.003346735 0.008526866 -0.001933306 13 1 0.000778777 0.000146379 -0.000849657 14 6 -0.005387158 0.003938970 -0.001302807 15 1 0.001399054 0.000564018 0.002163748 16 1 -0.001864169 -0.001006526 0.004937145 ------------------------------------------------------------------- Cartesian Forces: Max 0.008526866 RMS 0.002682661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019983981 RMS 0.005303108 Search for a saddle point. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14222 -0.00393 0.01248 0.01633 0.01902 Eigenvalues --- 0.02291 0.02421 0.02909 0.03284 0.04172 Eigenvalues --- 0.04689 0.05577 0.06416 0.06570 0.08073 Eigenvalues --- 0.09135 0.10423 0.12219 0.12464 0.12972 Eigenvalues --- 0.13542 0.14770 0.15452 0.16480 0.18255 Eigenvalues --- 0.26732 0.30922 0.35099 0.37984 0.38869 Eigenvalues --- 0.39486 0.39612 0.39693 0.39941 0.40337 Eigenvalues --- 0.40429 0.40507 0.47404 0.49112 0.54310 Eigenvalues --- 0.63887 1.52583 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.36751 -0.35177 0.23890 -0.23723 0.23010 D28 D23 D12 D21 D10 1 0.21826 -0.20193 -0.19791 -0.19442 -0.18428 RFO step: Lambda0=1.055532045D-03 Lambda=-7.19773159D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.08492594 RMS(Int)= 0.00859682 Iteration 2 RMS(Cart)= 0.01156743 RMS(Int)= 0.00137933 Iteration 3 RMS(Cart)= 0.00005266 RMS(Int)= 0.00137896 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 -0.00010 0.00000 0.00033 0.00033 2.03325 R2 2.62957 -0.00296 0.00000 0.00223 0.00223 2.63180 R3 2.62427 -0.00415 0.00000 -0.00348 -0.00348 2.62079 R4 2.03202 -0.00022 0.00000 0.00137 0.00137 2.03339 R5 2.04243 0.00105 0.00000 -0.00843 -0.00681 2.03562 R6 3.81220 0.01330 0.00000 -0.01996 -0.02138 3.79082 R7 4.69659 -0.00127 0.00000 -0.02819 -0.02782 4.66877 R8 5.21270 -0.00728 0.00000 -0.24327 -0.24343 4.96927 R9 2.03000 -0.00009 0.00000 -0.00023 -0.00023 2.02977 R10 2.03534 -0.00086 0.00000 -0.00041 -0.00041 2.03493 R11 2.03072 -0.00009 0.00000 0.00121 0.00121 2.03192 R12 2.62905 0.00494 0.00000 0.00386 0.00386 2.63290 R13 2.63250 -0.00287 0.00000 -0.00702 -0.00702 2.62548 R14 2.03586 0.00239 0.00000 -0.00173 -0.00117 2.03470 R15 2.03285 0.00007 0.00000 -0.00109 -0.00109 2.03176 R16 2.03191 -0.00102 0.00000 -0.00079 -0.00079 2.03113 R17 2.03576 -0.00072 0.00000 -0.00094 -0.00094 2.03482 A1 2.07148 -0.00036 0.00000 -0.00544 -0.00559 2.06589 A2 2.06108 0.00141 0.00000 -0.00156 -0.00170 2.05938 A3 2.07728 -0.00024 0.00000 0.01754 0.01741 2.09468 A4 2.11775 -0.00381 0.00000 -0.02301 -0.02416 2.09359 A5 2.02749 -0.00072 0.00000 0.02615 0.02649 2.05398 A6 1.74332 0.00730 0.00000 0.02924 0.03285 1.77617 A7 2.16690 0.00932 0.00000 0.05233 0.04842 2.21532 A8 1.99982 0.00173 0.00000 -0.01603 -0.01554 1.98428 A9 1.71099 -0.00147 0.00000 0.02799 0.02541 1.73640 A10 1.38984 -0.00064 0.00000 0.07847 0.08041 1.47025 A11 1.75273 -0.00091 0.00000 -0.03680 -0.03750 1.71523 A12 2.09775 -0.00488 0.00000 -0.00364 -0.00367 2.09408 A13 2.08999 -0.00045 0.00000 -0.00523 -0.00526 2.08473 A14 1.97578 0.00283 0.00000 0.00281 0.00278 1.97856 A15 2.08815 -0.00682 0.00000 -0.01433 -0.01433 2.07382 A16 2.08362 -0.00625 0.00000 -0.00994 -0.00993 2.07368 A17 2.05962 0.01499 0.00000 0.02178 0.02178 2.08139 A18 1.71180 0.01998 0.00000 0.05055 0.04729 1.75908 A19 1.70914 -0.00181 0.00000 -0.01579 -0.01316 1.69597 A20 2.16579 -0.01175 0.00000 -0.05843 -0.05735 2.10844 A21 2.03558 -0.00047 0.00000 0.02368 0.02330 2.05888 A22 1.93925 0.00681 0.00000 0.01799 0.01723 1.95648 A23 1.09112 0.00887 0.00000 0.06911 0.06765 1.15877 A24 2.08886 -0.00262 0.00000 -0.00386 -0.00387 2.08499 A25 2.08974 -0.00313 0.00000 -0.00306 -0.00307 2.08667 A26 1.97486 0.00269 0.00000 0.00303 0.00302 1.97788 D1 0.41086 0.00211 0.00000 -0.05300 -0.05277 0.35809 D2 2.98232 -0.00255 0.00000 -0.08149 -0.08137 2.90095 D3 -1.43558 0.00028 0.00000 -0.09904 -0.09693 -1.53252 D4 -1.31909 -0.00075 0.00000 -0.18352 -0.18596 -1.50505 D5 -3.14009 0.00457 0.00000 -0.02541 -0.02519 3.11790 D6 -0.56863 -0.00010 0.00000 -0.05390 -0.05380 -0.62243 D7 1.29665 0.00274 0.00000 -0.07145 -0.06936 1.22730 D8 1.41315 0.00171 0.00000 -0.15594 -0.15838 1.25477 D9 -2.92617 0.00439 0.00000 0.01580 0.01583 -2.91034 D10 -0.32490 0.00003 0.00000 0.00403 0.00407 -0.32083 D11 0.62235 0.00236 0.00000 -0.01068 -0.01072 0.61163 D12 -3.05956 -0.00200 0.00000 -0.02245 -0.02248 -3.08204 D13 -1.14192 -0.00378 0.00000 0.13286 0.13231 -1.00961 D14 0.92594 0.00001 0.00000 0.16557 0.16476 1.09070 D15 2.97880 -0.00141 0.00000 0.14021 0.13933 3.11813 D16 -1.23652 0.00238 0.00000 0.17292 0.17177 -1.06475 D17 0.93775 -0.00258 0.00000 0.15848 0.15847 1.09622 D18 3.00561 0.00121 0.00000 0.19120 0.19091 -3.08666 D19 1.00692 -0.00066 0.00000 -0.14457 -0.14330 0.86362 D20 -1.51906 0.00291 0.00000 -0.06418 -0.06215 -1.58120 D21 0.42180 0.00194 0.00000 -0.05610 -0.05733 0.36447 D22 2.96436 -0.00584 0.00000 -0.07995 -0.08076 2.88360 D23 1.28046 0.00786 0.00000 -0.07398 -0.07195 1.20851 D24 -3.06187 0.00689 0.00000 -0.06590 -0.06713 -3.12900 D25 -0.51931 -0.00089 0.00000 -0.08976 -0.09056 -0.60987 D26 -2.82044 0.00297 0.00000 -0.02901 -0.02901 -2.84946 D27 -0.23987 -0.00225 0.00000 -0.03576 -0.03576 -0.27563 D28 0.66231 -0.00184 0.00000 -0.01832 -0.01832 0.64399 D29 -3.04030 -0.00706 0.00000 -0.02508 -0.02507 -3.06537 D30 -1.47098 -0.01502 0.00000 -0.05441 -0.05820 -1.52918 D31 2.24140 -0.00586 0.00000 -0.03514 -0.03968 2.20172 Item Value Threshold Converged? Maximum Force 0.019984 0.000450 NO RMS Force 0.005303 0.000300 NO Maximum Displacement 0.330553 0.001800 NO RMS Displacement 0.084362 0.001200 NO Predicted change in Energy=-4.356501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873775 -0.281980 -1.100485 2 1 0 1.083182 -1.295615 -1.394350 3 6 0 1.540805 0.237315 0.006306 4 1 0 2.457271 -0.215390 0.342425 5 1 0 1.503146 1.303013 0.158734 6 6 0 -0.322095 0.282932 -1.517813 7 1 0 -0.474121 1.342707 -1.431389 8 1 0 -0.858117 -0.159698 -2.340210 9 6 0 -0.863264 0.289572 1.115055 10 1 0 -1.075721 1.288435 1.451639 11 6 0 0.330182 -0.312178 1.508488 12 1 0 0.865308 0.038620 2.374453 13 1 0 0.426439 -1.374870 1.376591 14 6 0 -1.534976 -0.198794 0.001244 15 1 0 -1.545366 -1.256775 -0.188016 16 1 0 -2.419376 0.305692 -0.349163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 C 1.392690 2.126295 0.000000 4 H 2.143335 2.464020 1.076024 0.000000 5 H 2.119893 3.056355 1.077202 1.802676 0.000000 6 C 1.386864 2.117040 2.407367 3.381373 2.680090 7 H 2.136803 3.063871 2.710864 3.763925 2.537647 8 H 2.133382 2.440000 3.379140 4.265141 3.736283 9 C 2.872732 3.549448 2.647943 3.446432 2.746181 10 H 3.574923 4.408836 3.168604 3.996734 2.884853 11 C 2.665173 3.156046 2.006016 2.427670 2.409672 12 H 3.489707 4.003940 2.470607 2.593841 2.629627 13 H 2.744161 2.848808 2.391366 2.556985 3.132655 14 C 2.650058 3.163140 3.106549 4.006833 3.392700 15 H 2.763162 2.892406 3.434315 4.169767 3.995770 16 H 3.428511 3.990554 3.976691 4.952930 4.079068 6 7 8 9 10 6 C 0.000000 7 H 1.074106 0.000000 8 H 1.076837 1.797395 0.000000 9 C 2.687918 2.782966 3.484354 0.000000 10 H 3.224382 2.945627 4.064796 1.075247 0.000000 11 C 3.152478 3.468201 4.030854 1.393271 2.131140 12 H 4.076684 4.240182 5.023701 2.153374 2.486206 13 H 3.418506 4.010109 4.115985 2.121815 3.058645 14 C 2.002667 2.356708 2.437637 1.389342 2.127536 15 H 2.373910 3.074223 2.511539 2.134115 3.063843 16 H 2.401011 2.455735 2.572623 2.136745 2.452362 11 12 13 14 15 11 C 0.000000 12 H 1.076715 0.000000 13 H 1.075163 1.785018 0.000000 14 C 2.400719 3.383763 2.668685 0.000000 15 H 2.699643 3.749086 2.519912 1.074827 0.000000 16 H 3.375308 4.275344 3.728429 1.076780 1.797545 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 -1.350606 -0.388748 0.281637 2 1 0 -1.693924 -0.504162 1.294789 3 6 0 -0.591335 -1.412105 -0.280352 4 1 0 -0.631046 -2.402586 0.138213 5 1 0 -0.445206 -1.398731 -1.347512 6 6 0 -1.278955 0.894603 -0.239198 7 1 0 -1.149536 1.038662 -1.295702 8 1 0 -1.827064 1.690255 0.236295 9 6 0 1.358679 0.379266 -0.286271 10 1 0 1.742709 0.480513 -1.285483 11 6 0 1.266232 -0.893934 0.271958 12 1 0 1.855657 -1.708770 -0.112666 13 1 0 1.116407 -0.969148 1.333971 14 6 0 0.594478 1.410730 0.245095 15 1 0 0.432844 1.456126 1.306729 16 1 0 0.608196 2.378967 -0.225846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6062313 4.0730134 2.4966933 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 232.3205688386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999180 -0.000014 0.002024 0.040430 Ang= -4.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618368693 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.001729299 0.000282256 0.000562729 2 1 0.001005064 0.000513553 -0.000755552 3 6 0.000348348 0.001070944 0.001330242 4 1 0.000272463 -0.000510553 -0.001951137 5 1 0.000458400 -0.002071261 0.001416381 6 6 -0.000418940 0.000100558 -0.000445944 7 1 0.003055114 0.000464417 -0.000821727 8 1 0.001085399 -0.000352905 0.000270499 9 6 -0.000646176 -0.003175060 -0.000252989 10 1 0.000346896 0.000142070 -0.000302469 11 6 -0.000125772 -0.001585307 -0.000863340 12 1 -0.001042424 0.004145645 -0.001600653 13 1 -0.000090556 -0.000014330 -0.001129016 14 6 -0.005480586 0.001233705 -0.000098990 15 1 0.000743238 0.000371222 0.001366387 16 1 -0.001239766 -0.000614953 0.003275578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480586 RMS 0.001540158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014667232 RMS 0.003934557 Search for a saddle point. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16608 0.00603 0.00903 0.01632 0.01892 Eigenvalues --- 0.02150 0.02298 0.02880 0.03324 0.04101 Eigenvalues --- 0.04675 0.05542 0.06373 0.06667 0.07642 Eigenvalues --- 0.09134 0.10660 0.12203 0.12632 0.13084 Eigenvalues --- 0.13620 0.14970 0.15598 0.16537 0.19317 Eigenvalues --- 0.27998 0.31029 0.35921 0.38605 0.38995 Eigenvalues --- 0.39587 0.39643 0.39858 0.40065 0.40347 Eigenvalues --- 0.40451 0.40515 0.47802 0.49142 0.54316 Eigenvalues --- 0.64975 1.55644 Eigenvectors required to have negative eigenvalues: R6 D24 R7 D28 R12 1 0.34615 -0.32592 0.27635 0.24805 -0.23315 R3 D23 D12 D10 R13 1 0.23283 -0.21450 -0.19690 -0.19173 0.17659 RFO step: Lambda0=7.342226507D-04 Lambda=-2.81133282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03540319 RMS(Int)= 0.00105519 Iteration 2 RMS(Cart)= 0.00108511 RMS(Int)= 0.00040072 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00040072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00008 0.00000 0.00007 0.00007 2.03332 R2 2.63180 -0.00252 0.00000 -0.01191 -0.01191 2.61989 R3 2.62079 -0.00282 0.00000 0.00998 0.00998 2.63077 R4 2.03339 -0.00016 0.00000 -0.00091 -0.00091 2.03248 R5 2.03562 0.00126 0.00000 -0.00536 -0.00499 2.03062 R6 3.79082 0.00947 0.00000 0.05143 0.05172 3.84254 R7 4.66877 -0.00173 0.00000 -0.03765 -0.03797 4.63080 R8 4.96927 -0.00433 0.00000 -0.14664 -0.14694 4.82234 R9 2.02977 -0.00004 0.00000 0.00062 0.00062 2.03039 R10 2.03493 -0.00060 0.00000 -0.00232 -0.00232 2.03260 R11 2.03192 -0.00003 0.00000 0.00156 0.00156 2.03348 R12 2.63290 0.00337 0.00000 -0.01495 -0.01495 2.61795 R13 2.62548 -0.00110 0.00000 0.00353 0.00353 2.62901 R14 2.03470 0.00208 0.00000 -0.00107 -0.00055 2.03415 R15 2.03176 0.00014 0.00000 -0.00146 -0.00146 2.03030 R16 2.03113 -0.00061 0.00000 -0.00100 -0.00100 2.03013 R17 2.03482 -0.00034 0.00000 -0.00169 -0.00169 2.03313 A1 2.06589 -0.00055 0.00000 -0.00450 -0.00462 2.06127 A2 2.05938 0.00089 0.00000 0.00234 0.00224 2.06162 A3 2.09468 0.00024 0.00000 0.01093 0.01082 2.10551 A4 2.09359 -0.00281 0.00000 -0.01500 -0.01507 2.07852 A5 2.05398 -0.00161 0.00000 0.00767 0.00730 2.06128 A6 1.77617 0.00618 0.00000 -0.00448 -0.00364 1.77253 A7 2.21532 0.00762 0.00000 0.00636 0.00536 2.22068 A8 1.98428 0.00198 0.00000 0.01485 0.01519 1.99947 A9 1.73640 -0.00190 0.00000 0.02031 0.01968 1.75608 A10 1.47025 -0.00130 0.00000 0.04250 0.04317 1.51341 A11 1.71523 -0.00014 0.00000 -0.02894 -0.02894 1.68629 A12 2.09408 -0.00337 0.00000 -0.02811 -0.02870 2.06538 A13 2.08473 -0.00029 0.00000 -0.01222 -0.01280 2.07192 A14 1.97856 0.00200 0.00000 0.01265 0.01194 1.99050 A15 2.07382 -0.00525 0.00000 -0.01192 -0.01191 2.06190 A16 2.07368 -0.00465 0.00000 -0.01382 -0.01382 2.05987 A17 2.08139 0.01153 0.00000 0.02732 0.02732 2.10871 A18 1.75908 0.01467 0.00000 0.01041 0.00910 1.76818 A19 1.69597 -0.00091 0.00000 -0.01409 -0.01338 1.68260 A20 2.10844 -0.00714 0.00000 -0.01898 -0.01919 2.08925 A21 2.05888 -0.00120 0.00000 0.01114 0.01099 2.06987 A22 1.95648 0.00422 0.00000 0.04079 0.03970 1.99618 A23 1.15877 0.00634 0.00000 0.06309 0.06319 1.22196 A24 2.08499 -0.00149 0.00000 -0.01245 -0.01260 2.07240 A25 2.08667 -0.00234 0.00000 -0.01326 -0.01340 2.07326 A26 1.97788 0.00175 0.00000 0.01218 0.01201 1.98988 D1 0.35809 0.00171 0.00000 -0.04277 -0.04273 0.31536 D2 2.90095 -0.00197 0.00000 -0.02421 -0.02420 2.87674 D3 -1.53252 0.00101 0.00000 -0.05847 -0.05813 -1.59065 D4 -1.50505 0.00004 0.00000 -0.09742 -0.09775 -1.60280 D5 3.11790 0.00358 0.00000 -0.01697 -0.01695 3.10095 D6 -0.62243 -0.00010 0.00000 0.00159 0.00157 -0.62085 D7 1.22730 0.00288 0.00000 -0.03267 -0.03236 1.19494 D8 1.25477 0.00191 0.00000 -0.07162 -0.07197 1.18279 D9 -2.91034 0.00295 0.00000 0.04836 0.04823 -2.86211 D10 -0.32083 0.00021 0.00000 -0.00353 -0.00332 -0.32414 D11 0.61163 0.00139 0.00000 0.02413 0.02392 0.63555 D12 -3.08204 -0.00135 0.00000 -0.02775 -0.02762 -3.10966 D13 -1.00961 -0.00244 0.00000 0.03783 0.03766 -0.97195 D14 1.09070 -0.00019 0.00000 0.04805 0.04753 1.13823 D15 3.11813 -0.00082 0.00000 0.04816 0.04803 -3.11702 D16 -1.06475 0.00143 0.00000 0.05839 0.05791 -1.00684 D17 1.09622 -0.00239 0.00000 0.03517 0.03520 1.13141 D18 -3.08666 -0.00014 0.00000 0.04539 0.04507 -3.04159 D19 0.86362 0.00067 0.00000 -0.02844 -0.02878 0.83484 D20 -1.58120 0.00320 0.00000 0.00201 0.00192 -1.57928 D21 0.36447 0.00164 0.00000 -0.06328 -0.06304 0.30142 D22 2.88360 -0.00407 0.00000 0.00874 0.00859 2.89219 D23 1.20851 0.00733 0.00000 0.00413 0.00404 1.21256 D24 -3.12900 0.00577 0.00000 -0.06116 -0.06092 3.09326 D25 -0.60987 0.00006 0.00000 0.01086 0.01071 -0.59916 D26 -2.84946 0.00247 0.00000 -0.02406 -0.02410 -2.87356 D27 -0.27563 -0.00103 0.00000 -0.04646 -0.04642 -0.32205 D28 0.64399 -0.00154 0.00000 -0.02656 -0.02659 0.61740 D29 -3.06537 -0.00504 0.00000 -0.04896 -0.04892 -3.11428 D30 -1.52918 -0.01097 0.00000 0.01837 0.01764 -1.51154 D31 2.20172 -0.00409 0.00000 -0.04160 -0.04285 2.15888 Item Value Threshold Converged? Maximum Force 0.014667 0.000450 NO RMS Force 0.003935 0.000300 NO Maximum Displacement 0.138433 0.001800 NO RMS Displacement 0.035164 0.001200 NO Predicted change in Energy=-1.159787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883684 -0.274445 -1.102306 2 1 0 1.109936 -1.274914 -1.427297 3 6 0 1.560040 0.222379 0.001224 4 1 0 2.469726 -0.257078 0.316483 5 1 0 1.528315 1.281533 0.179736 6 6 0 -0.321570 0.290961 -1.509424 7 1 0 -0.442517 1.354650 -1.418044 8 1 0 -0.835066 -0.137800 -2.351694 9 6 0 -0.875481 0.275822 1.107626 10 1 0 -1.084812 1.280538 1.431134 11 6 0 0.312345 -0.308133 1.516635 12 1 0 0.855480 0.111876 2.345663 13 1 0 0.429469 -1.369969 1.402180 14 6 0 -1.566894 -0.212794 0.003691 15 1 0 -1.562736 -1.271001 -0.181512 16 1 0 -2.472847 0.281363 -0.300585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.386387 2.117818 0.000000 4 H 2.128096 2.434295 1.075544 0.000000 5 H 2.116659 3.048445 1.074560 1.808944 0.000000 6 C 1.392145 2.123186 2.413963 3.380180 2.693801 7 H 2.124253 3.053654 2.703071 3.753320 2.538193 8 H 2.129259 2.435276 3.376756 4.249123 3.742754 9 C 2.877717 3.573864 2.675583 3.478548 2.765984 10 H 3.565286 4.417905 3.187410 4.030068 2.897314 11 C 2.680748 3.199618 2.033385 2.469263 2.406848 12 H 3.469658 4.027799 2.450513 2.619062 2.551871 13 H 2.771089 2.911703 2.403424 2.565135 3.119663 14 C 2.689305 3.215781 3.157071 4.048963 3.441558 15 H 2.797491 2.948758 3.466310 4.187695 4.024987 16 H 3.495423 4.065442 4.044595 5.009962 4.152149 6 7 8 9 10 6 C 0.000000 7 H 1.074435 0.000000 8 H 1.075608 1.803664 0.000000 9 C 2.675070 2.780349 3.484195 0.000000 10 H 3.195103 2.921618 4.047696 1.076071 0.000000 11 C 3.149253 3.456444 4.038506 1.385360 2.117365 12 H 4.034751 4.170705 4.998544 2.134441 2.442717 13 H 3.435141 4.017160 4.148356 2.120916 3.052715 14 C 2.023393 2.396338 2.467597 1.391212 2.121329 15 H 2.396575 3.110939 2.554082 2.127642 3.056041 16 H 2.467667 2.553996 2.658020 2.129477 2.433895 11 12 13 14 15 11 C 0.000000 12 H 1.076425 0.000000 13 H 1.074390 1.807626 0.000000 14 C 2.414462 3.384987 2.698201 0.000000 15 H 2.706796 3.761214 2.546911 1.074299 0.000000 16 H 3.377439 4.255481 3.748299 1.075885 1.803418 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 -1.413143 0.058592 0.277994 2 1 0 -1.804922 0.070269 1.280051 3 6 0 -1.034542 -1.161336 -0.260992 4 1 0 -1.399682 -2.067585 0.188654 5 1 0 -0.881417 -1.219849 -1.322975 6 6 0 -0.921330 1.249936 -0.248206 7 1 0 -0.774456 1.316059 -1.310499 8 1 0 -1.212028 2.177324 0.212641 9 6 0 1.406907 -0.066961 -0.281301 10 1 0 1.786367 -0.090188 -1.287979 11 6 0 0.928077 -1.247127 0.263815 12 1 0 1.189244 -2.188254 -0.188691 13 1 0 0.766437 -1.295056 1.324895 14 6 0 1.037957 1.164793 0.249858 15 1 0 0.898064 1.248417 1.311722 16 1 0 1.408834 2.061478 -0.214830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877007 4.0205725 2.4666311 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 231.6134833917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986781 0.001762 -0.001335 0.162044 Ang= 18.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619206380 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000789889 -0.002319493 0.000023463 2 1 -0.000137438 -0.000070031 -0.000171899 3 6 -0.000281528 0.001169320 -0.003705018 4 1 0.000081564 0.000469710 0.000567113 5 1 0.000819165 -0.000590809 0.001989545 6 6 0.000270492 0.000314768 0.001724300 7 1 -0.000807219 -0.000013923 -0.000349605 8 1 -0.000691494 0.000200915 0.000017135 9 6 -0.001074105 0.001337827 0.001764474 10 1 -0.000147658 -0.000081518 0.000085433 11 6 0.000261039 -0.000164947 -0.000546707 12 1 -0.001420387 -0.000577350 0.000200680 13 1 0.000955725 0.000300911 0.000566493 14 6 0.003096685 0.000191184 -0.001567827 15 1 -0.000347849 -0.000062161 -0.000002553 16 1 0.000212899 -0.000104403 -0.000595026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705018 RMS 0.001060849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004777848 RMS 0.001572519 Search for a saddle point. Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17785 0.00454 0.01340 0.01565 0.01924 Eigenvalues --- 0.02296 0.02618 0.03250 0.03433 0.04309 Eigenvalues --- 0.04851 0.05671 0.06580 0.06609 0.07535 Eigenvalues --- 0.09181 0.10757 0.12347 0.12653 0.13188 Eigenvalues --- 0.13677 0.15123 0.15675 0.16768 0.19588 Eigenvalues --- 0.28224 0.31173 0.36309 0.38707 0.39124 Eigenvalues --- 0.39593 0.39669 0.39912 0.40229 0.40369 Eigenvalues --- 0.40490 0.40585 0.48171 0.49351 0.54355 Eigenvalues --- 0.65144 1.56813 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.36868 -0.33294 0.25007 -0.23728 0.22945 D28 D12 D23 D21 D10 1 0.21314 -0.19859 -0.19660 -0.18675 -0.18216 RFO step: Lambda0=1.693473781D-04 Lambda=-4.04515891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01431693 RMS(Int)= 0.00015078 Iteration 2 RMS(Cart)= 0.00017327 RMS(Int)= 0.00006764 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00009 0.00000 -0.00025 -0.00025 2.03308 R2 2.61989 0.00074 0.00000 0.00718 0.00718 2.62707 R3 2.63077 0.00086 0.00000 -0.00642 -0.00642 2.62435 R4 2.03248 0.00003 0.00000 0.00114 0.00114 2.03362 R5 2.03062 -0.00091 0.00000 -0.00069 -0.00064 2.02998 R6 3.84254 -0.00320 0.00000 -0.02956 -0.02960 3.81294 R7 4.63080 0.00150 0.00000 0.00368 0.00364 4.63444 R8 4.82234 0.00069 0.00000 -0.03102 -0.03098 4.79136 R9 2.03039 0.00005 0.00000 -0.00027 -0.00027 2.03012 R10 2.03260 0.00024 0.00000 0.00089 0.00089 2.03349 R11 2.03348 -0.00002 0.00000 -0.00047 -0.00047 2.03301 R12 2.61795 -0.00086 0.00000 0.00938 0.00938 2.62733 R13 2.62901 0.00024 0.00000 -0.00544 -0.00544 2.62357 R14 2.03415 -0.00150 0.00000 -0.00107 -0.00107 2.03308 R15 2.03030 -0.00025 0.00000 -0.00061 -0.00061 2.02969 R16 2.03013 0.00006 0.00000 -0.00013 -0.00013 2.03000 R17 2.03313 -0.00006 0.00000 0.00013 0.00013 2.03326 A1 2.06127 0.00136 0.00000 0.00228 0.00228 2.06354 A2 2.06162 0.00081 0.00000 0.00247 0.00247 2.06409 A3 2.10551 -0.00247 0.00000 -0.00348 -0.00348 2.10203 A4 2.07852 0.00113 0.00000 0.00085 0.00083 2.07935 A5 2.06128 0.00195 0.00000 0.01406 0.01408 2.07536 A6 1.77253 -0.00360 0.00000 0.00907 0.00914 1.78166 A7 2.22068 -0.00435 0.00000 0.00672 0.00660 2.22728 A8 1.99947 -0.00150 0.00000 -0.01661 -0.01662 1.98286 A9 1.75608 0.00119 0.00000 -0.00069 -0.00074 1.75534 A10 1.51341 0.00126 0.00000 0.00640 0.00640 1.51981 A11 1.68629 -0.00037 0.00000 -0.00618 -0.00633 1.67996 A12 2.06538 0.00099 0.00000 0.01163 0.01151 2.07688 A13 2.07192 0.00051 0.00000 0.00695 0.00683 2.07875 A14 1.99050 -0.00095 0.00000 -0.00440 -0.00454 1.98596 A15 2.06190 0.00228 0.00000 0.00101 0.00101 2.06291 A16 2.05987 0.00185 0.00000 0.00395 0.00394 2.06380 A17 2.10871 -0.00478 0.00000 -0.00697 -0.00698 2.10174 A18 1.76818 -0.00477 0.00000 0.00854 0.00849 1.77667 A19 1.68260 -0.00026 0.00000 0.00243 0.00252 1.68512 A20 2.08925 0.00105 0.00000 -0.01442 -0.01462 2.07463 A21 2.06987 0.00099 0.00000 0.00640 0.00624 2.07611 A22 1.99618 -0.00097 0.00000 -0.00750 -0.00762 1.98856 A23 1.22196 -0.00222 0.00000 -0.00452 -0.00467 1.21729 A24 2.07240 0.00003 0.00000 0.00328 0.00325 2.07565 A25 2.07326 0.00064 0.00000 0.00615 0.00613 2.07939 A26 1.98988 -0.00043 0.00000 -0.00325 -0.00329 1.98660 D1 0.31536 -0.00093 0.00000 -0.00170 -0.00168 0.31368 D2 2.87674 0.00148 0.00000 -0.01017 -0.01020 2.86654 D3 -1.59065 -0.00046 0.00000 -0.00720 -0.00719 -1.59784 D4 -1.60280 -0.00022 0.00000 -0.01814 -0.01814 -1.62094 D5 3.10095 -0.00169 0.00000 0.00282 0.00284 3.10379 D6 -0.62085 0.00071 0.00000 -0.00566 -0.00569 -0.62654 D7 1.19494 -0.00122 0.00000 -0.00268 -0.00267 1.19227 D8 1.18279 -0.00098 0.00000 -0.01362 -0.01362 1.16917 D9 -2.86211 -0.00053 0.00000 -0.00845 -0.00849 -2.87060 D10 -0.32414 0.00010 0.00000 0.01484 0.01487 -0.30928 D11 0.63555 0.00012 0.00000 -0.01293 -0.01297 0.62259 D12 -3.10966 0.00076 0.00000 0.01036 0.01039 -3.09927 D13 -0.97195 0.00032 0.00000 0.01386 0.01392 -0.95804 D14 1.13823 0.00009 0.00000 0.02345 0.02344 1.16166 D15 -3.11702 -0.00006 0.00000 0.00998 0.01001 -3.10701 D16 -1.00684 -0.00029 0.00000 0.01956 0.01953 -0.98731 D17 1.13141 0.00135 0.00000 0.02908 0.02913 1.16054 D18 -3.04159 0.00111 0.00000 0.03867 0.03865 -3.00294 D19 0.83484 -0.00136 0.00000 -0.03190 -0.03185 0.80299 D20 -1.57928 -0.00154 0.00000 -0.01023 -0.01013 -1.58941 D21 0.30142 -0.00047 0.00000 0.01236 0.01230 0.31372 D22 2.89219 0.00135 0.00000 -0.02051 -0.02056 2.87163 D23 1.21256 -0.00321 0.00000 -0.01582 -0.01572 1.19684 D24 3.09326 -0.00213 0.00000 0.00677 0.00672 3.09998 D25 -0.59916 -0.00032 0.00000 -0.02610 -0.02614 -0.62530 D26 -2.87356 -0.00063 0.00000 -0.00500 -0.00501 -2.87857 D27 -0.32205 -0.00033 0.00000 0.00508 0.00509 -0.31697 D28 0.61740 0.00095 0.00000 0.00115 0.00115 0.61854 D29 -3.11428 0.00125 0.00000 0.01123 0.01124 -3.10304 D30 -1.51154 0.00324 0.00000 -0.02274 -0.02270 -1.53423 D31 2.15888 0.00094 0.00000 0.00451 0.00426 2.16314 Item Value Threshold Converged? Maximum Force 0.004778 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.037165 0.001800 NO RMS Displacement 0.014261 0.001200 NO Predicted change in Energy=-1.196113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876514 -0.278231 -1.107917 2 1 0 1.098065 -1.277350 -1.439797 3 6 0 1.555632 0.211921 0.001664 4 1 0 2.463303 -0.272793 0.316747 5 1 0 1.543747 1.268963 0.192628 6 6 0 -0.320706 0.298422 -1.511344 7 1 0 -0.448099 1.360153 -1.408361 8 1 0 -0.848348 -0.122776 -2.349274 9 6 0 -0.878556 0.278383 1.106856 10 1 0 -1.095146 1.281339 1.430213 11 6 0 0.319646 -0.298344 1.512683 12 1 0 0.845716 0.130034 2.347677 13 1 0 0.443298 -1.361108 1.418544 14 6 0 -1.559055 -0.217488 0.002996 15 1 0 -1.543069 -1.274966 -0.185305 16 1 0 -2.465869 0.266828 -0.314502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.390187 2.122524 0.000000 4 H 2.132509 2.440995 1.076146 0.000000 5 H 2.128480 3.057312 1.074219 1.799445 0.000000 6 C 1.388746 2.121576 2.411912 3.379187 2.705855 7 H 2.128184 3.057455 2.705836 3.757495 2.557134 8 H 2.130794 2.438998 3.379061 4.254081 3.757702 9 C 2.880158 3.579494 2.674161 3.477943 2.772113 10 H 3.572367 4.426514 3.195470 4.039516 2.914708 11 C 2.679188 3.206482 2.017723 2.454828 2.386926 12 H 3.479764 4.048378 2.452439 2.627458 2.535477 13 H 2.782679 2.933573 2.391496 2.545350 3.103407 14 C 2.677650 3.203942 3.144148 4.034954 3.445704 15 H 2.774721 2.923926 3.442055 4.160219 4.017816 16 H 3.478236 4.043810 4.034284 4.998640 4.163950 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.076077 1.801276 0.000000 9 C 2.677044 2.771612 3.479465 0.000000 10 H 3.196661 2.912453 4.039427 1.075821 0.000000 11 C 3.148160 3.445655 4.038532 1.390322 2.122224 12 H 4.034963 4.158722 4.999511 2.129497 2.436019 13 H 3.452822 4.023834 4.171123 2.128938 3.057691 14 C 2.023090 2.390628 2.459115 1.388335 2.121000 15 H 2.393345 3.104622 2.548125 2.127006 3.056997 16 H 2.456655 2.542298 2.628395 2.130718 2.439702 11 12 13 14 15 11 C 0.000000 12 H 1.075859 0.000000 13 H 1.074067 1.802424 0.000000 14 C 2.411474 3.376569 2.705745 0.000000 15 H 2.703084 3.754506 2.554487 1.074231 0.000000 16 H 3.378923 4.251177 3.757244 1.075956 1.801495 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 -1.413903 -0.023740 0.276867 2 1 0 -1.811919 -0.030049 1.276373 3 6 0 -0.953107 -1.222630 -0.255063 4 1 0 -1.260229 -2.149238 0.197888 5 1 0 -0.794923 -1.293630 -1.315198 6 6 0 -0.999191 1.188839 -0.258186 7 1 0 -0.839766 1.263109 -1.317985 8 1 0 -1.338111 2.104129 0.194936 9 6 0 1.411789 0.025511 -0.278425 10 1 0 1.800031 0.033254 -1.281719 11 6 0 0.998372 -1.189316 0.256625 12 1 0 1.335936 -2.101317 -0.203567 13 1 0 0.848229 -1.266081 1.317372 14 6 0 0.956361 1.221791 0.259139 15 1 0 0.797770 1.287907 1.319540 16 1 0 1.261049 2.149188 -0.193387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916375 4.0333085 2.4719656 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 231.7630387908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.000313 0.001426 -0.031586 Ang= -3.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316219 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174041 0.000345292 0.000017093 2 1 -0.000138757 -0.000010269 0.000131734 3 6 -0.000029146 0.000130816 0.000983296 4 1 -0.000083544 -0.000226544 -0.000353811 5 1 -0.000031576 0.000146171 -0.000389769 6 6 0.000446065 0.000037565 -0.000405941 7 1 0.000219571 -0.000096438 -0.000025500 8 1 0.000141475 -0.000064019 0.000038663 9 6 -0.000012003 -0.000676275 -0.000193235 10 1 -0.000056906 -0.000050472 0.000059758 11 6 0.000424131 0.000871761 -0.000847037 12 1 0.000048558 -0.000305375 0.000271520 13 1 -0.000167916 -0.000108287 0.000149007 14 6 -0.000567874 -0.000098736 0.000348725 15 1 -0.000019068 0.000034143 0.000096929 16 1 0.000001030 0.000070667 0.000118568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983296 RMS 0.000318030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425662 RMS 0.000402356 Search for a saddle point. Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17906 0.00503 0.01303 0.01559 0.01931 Eigenvalues --- 0.02378 0.02556 0.03124 0.03342 0.04242 Eigenvalues --- 0.04845 0.05705 0.06597 0.06654 0.07913 Eigenvalues --- 0.09090 0.10794 0.12396 0.12666 0.13226 Eigenvalues --- 0.13698 0.15152 0.15638 0.16630 0.19742 Eigenvalues --- 0.28223 0.31280 0.36376 0.38709 0.39118 Eigenvalues --- 0.39597 0.39674 0.39909 0.40220 0.40374 Eigenvalues --- 0.40488 0.40569 0.48240 0.49384 0.54378 Eigenvalues --- 0.65358 1.57169 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 R7 1 0.36180 -0.33448 -0.24055 0.23598 0.22298 D28 D30 D10 D12 D23 1 0.21901 0.19982 -0.19052 -0.18682 -0.18489 RFO step: Lambda0=1.511198675D-05 Lambda=-2.64529906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330271 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00006 0.00000 -0.00004 -0.00004 2.03304 R2 2.62707 -0.00012 0.00000 -0.00182 -0.00182 2.62525 R3 2.62435 -0.00063 0.00000 0.00092 0.00092 2.62527 R4 2.03362 -0.00007 0.00000 -0.00020 -0.00020 2.03342 R5 2.02998 0.00026 0.00000 0.00009 0.00009 2.03007 R6 3.81294 0.00058 0.00000 0.00600 0.00600 3.81894 R7 4.63444 -0.00034 0.00000 0.00976 0.00976 4.64420 R8 4.79136 -0.00004 0.00000 0.01630 0.01630 4.80766 R9 2.03012 -0.00012 0.00000 -0.00014 -0.00014 2.02998 R10 2.03349 -0.00007 0.00000 -0.00018 -0.00018 2.03331 R11 2.03301 -0.00002 0.00000 0.00009 0.00009 2.03310 R12 2.62733 0.00014 0.00000 -0.00196 -0.00196 2.62537 R13 2.62357 -0.00016 0.00000 0.00139 0.00139 2.62497 R14 2.03308 0.00025 0.00000 0.00052 0.00052 2.03360 R15 2.02969 0.00007 0.00000 0.00025 0.00025 2.02994 R16 2.03000 -0.00005 0.00000 -0.00002 -0.00002 2.02998 R17 2.03326 0.00000 0.00000 0.00003 0.00003 2.03329 A1 2.06354 -0.00033 0.00000 -0.00023 -0.00023 2.06331 A2 2.06409 -0.00022 0.00000 -0.00087 -0.00087 2.06323 A3 2.10203 0.00064 0.00000 0.00063 0.00063 2.10265 A4 2.07935 -0.00037 0.00000 -0.00205 -0.00205 2.07729 A5 2.07536 -0.00036 0.00000 -0.00061 -0.00060 2.07476 A6 1.78166 0.00075 0.00000 -0.00291 -0.00291 1.77875 A7 2.22728 0.00089 0.00000 -0.00394 -0.00394 2.22334 A8 1.98286 0.00038 0.00000 0.00280 0.00280 1.98566 A9 1.75534 -0.00028 0.00000 0.00112 0.00112 1.75646 A10 1.51981 -0.00025 0.00000 0.00150 0.00150 1.52131 A11 1.67996 0.00014 0.00000 0.00190 0.00190 1.68186 A12 2.07688 -0.00021 0.00000 -0.00206 -0.00206 2.07482 A13 2.07875 -0.00012 0.00000 -0.00153 -0.00154 2.07721 A14 1.98596 0.00020 0.00000 0.00079 0.00079 1.98675 A15 2.06291 -0.00049 0.00000 -0.00015 -0.00015 2.06277 A16 2.06380 -0.00040 0.00000 -0.00102 -0.00102 2.06278 A17 2.10174 0.00105 0.00000 0.00187 0.00187 2.10361 A18 1.77667 0.00143 0.00000 0.00016 0.00016 1.77683 A19 1.68512 0.00000 0.00000 -0.00157 -0.00156 1.68355 A20 2.07463 -0.00029 0.00000 0.00180 0.00180 2.07643 A21 2.07611 -0.00033 0.00000 -0.00134 -0.00134 2.07477 A22 1.98856 0.00014 0.00000 -0.00112 -0.00112 1.98744 A23 1.21729 0.00045 0.00000 -0.00304 -0.00304 1.21425 A24 2.07565 -0.00003 0.00000 -0.00040 -0.00040 2.07524 A25 2.07939 -0.00018 0.00000 -0.00191 -0.00191 2.07748 A26 1.98660 0.00011 0.00000 0.00003 0.00003 1.98663 D1 0.31368 0.00027 0.00000 0.00401 0.00402 0.31770 D2 2.86654 -0.00025 0.00000 0.00521 0.00521 2.87175 D3 -1.59784 0.00026 0.00000 0.00545 0.00546 -1.59238 D4 -1.62094 0.00024 0.00000 0.00732 0.00732 -1.61362 D5 3.10379 0.00049 0.00000 0.00234 0.00235 3.10613 D6 -0.62654 -0.00003 0.00000 0.00354 0.00354 -0.62300 D7 1.19227 0.00048 0.00000 0.00378 0.00379 1.19606 D8 1.16917 0.00046 0.00000 0.00565 0.00565 1.17481 D9 -2.87060 0.00023 0.00000 -0.00198 -0.00198 -2.87258 D10 -0.30928 0.00005 0.00000 -0.00693 -0.00692 -0.31620 D11 0.62259 0.00003 0.00000 -0.00043 -0.00043 0.62216 D12 -3.09927 -0.00015 0.00000 -0.00538 -0.00538 -3.10465 D13 -0.95804 -0.00003 0.00000 -0.00030 -0.00030 -0.95834 D14 1.16166 0.00000 0.00000 -0.00217 -0.00217 1.15950 D15 -3.10701 0.00021 0.00000 0.00256 0.00256 -3.10445 D16 -0.98731 0.00024 0.00000 0.00069 0.00069 -0.98662 D17 1.16054 -0.00017 0.00000 -0.00109 -0.00109 1.15945 D18 -3.00294 -0.00014 0.00000 -0.00295 -0.00296 -3.00590 D19 0.80299 0.00024 0.00000 0.00214 0.00214 0.80513 D20 -1.58941 0.00027 0.00000 -0.00467 -0.00467 -1.59408 D21 0.31372 0.00034 0.00000 -0.00084 -0.00084 0.31288 D22 2.87163 -0.00051 0.00000 -0.00241 -0.00242 2.86921 D23 1.19684 0.00067 0.00000 -0.00268 -0.00268 1.19416 D24 3.09998 0.00074 0.00000 0.00115 0.00115 3.10113 D25 -0.62530 -0.00011 0.00000 -0.00042 -0.00042 -0.62572 D26 -2.87857 0.00028 0.00000 0.00695 0.00695 -2.87161 D27 -0.31697 0.00014 0.00000 0.00273 0.00274 -0.31423 D28 0.61854 -0.00011 0.00000 0.00478 0.00478 0.62333 D29 -3.10304 -0.00024 0.00000 0.00056 0.00057 -3.10247 D30 -1.53423 -0.00119 0.00000 -0.00242 -0.00242 -1.53665 D31 2.16314 -0.00024 0.00000 -0.00078 -0.00078 2.16235 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.011783 0.001800 NO RMS Displacement 0.003305 0.001200 NO Predicted change in Energy=-5.680420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876337 -0.278525 -1.106299 2 1 0 1.094794 -1.279825 -1.433562 3 6 0 1.556977 0.214169 0.000012 4 1 0 2.464974 -0.271066 0.312976 5 1 0 1.544061 1.271707 0.188405 6 6 0 -0.320731 0.298404 -1.511452 7 1 0 -0.444660 1.360754 -1.411438 8 1 0 -0.845722 -0.123461 -2.350591 9 6 0 -0.878576 0.276504 1.107744 10 1 0 -1.098393 1.277684 1.434571 11 6 0 0.319517 -0.298072 1.513395 12 1 0 0.844731 0.127809 2.350556 13 1 0 0.444085 -1.360658 1.416993 14 6 0 -1.559014 -0.217004 0.001860 15 1 0 -1.545410 -1.274446 -0.186768 16 1 0 -2.465897 0.269012 -0.312894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.389223 2.121501 0.000000 4 H 2.130297 2.438316 1.076038 0.000000 5 H 2.127283 3.056621 1.074265 1.801040 0.000000 6 C 1.389234 2.121458 2.411931 3.378312 2.704493 7 H 2.127295 3.056643 2.704331 3.755318 2.553907 8 H 2.130210 2.437975 3.378208 4.251715 3.755536 9 C 2.879195 3.574155 2.676355 3.480060 2.775749 10 H 3.574544 4.424602 3.200002 4.044031 2.921563 11 C 2.678288 3.201476 2.020897 2.458602 2.391508 12 H 3.480798 4.045184 2.457603 2.633633 2.544104 13 H 2.779362 2.924999 2.392999 2.547559 3.106239 14 C 2.676329 3.198863 3.145682 4.036359 3.446757 15 H 2.775294 2.919795 3.446110 4.164097 4.021005 16 H 3.478479 4.041449 4.035398 4.999689 4.163707 6 7 8 9 10 6 C 0.000000 7 H 1.074220 0.000000 8 H 1.075983 1.801597 0.000000 9 C 2.678033 2.776717 3.481541 0.000000 10 H 3.200437 2.921307 4.044069 1.075870 0.000000 11 C 3.148873 3.448234 4.039635 1.389287 2.121247 12 H 4.037637 4.163566 5.002154 2.129902 2.436590 13 H 3.451553 4.024422 4.170005 2.127291 3.056206 14 C 2.022153 2.393432 2.459992 1.389073 2.121067 15 H 2.393426 3.107370 2.548815 2.127411 3.056458 16 H 2.457467 2.546389 2.632719 2.130224 2.437441 11 12 13 14 15 11 C 0.000000 12 H 1.076134 0.000000 13 H 1.074198 1.802108 0.000000 14 C 2.412507 3.378352 2.706095 0.000000 15 H 2.705885 3.757274 2.556868 1.074221 0.000000 16 H 3.378675 4.251371 3.757170 1.075973 1.801518 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 -1.412315 -0.020451 0.278362 2 1 0 -1.804001 -0.025805 1.280349 3 6 0 -0.958822 -1.219896 -0.256070 4 1 0 -1.270046 -2.144471 0.197976 5 1 0 -0.803081 -1.289261 -1.316720 6 6 0 -0.996092 1.191746 -0.257648 7 1 0 -0.841780 1.264352 -1.318244 8 1 0 -1.334667 2.106753 0.196079 9 6 0 1.412387 0.020982 -0.277611 10 1 0 1.804566 0.027673 -1.279433 11 6 0 0.995925 -1.192247 0.256009 12 1 0 1.332801 -2.106077 -0.201695 13 1 0 0.844069 -1.267585 1.316747 14 6 0 0.959107 1.219978 0.257620 15 1 0 0.802758 1.288949 1.318162 16 1 0 1.268234 2.144801 -0.197198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908587 4.0314650 2.4710331 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 231.7386466370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000067 -0.000302 0.001401 Ang= 0.16 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) = -231.619320806 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000146485 0.000211624 -0.000118643 2 1 0.000015987 0.000022513 -0.000020228 3 6 0.000176087 0.000069653 0.000281302 4 1 -0.000093378 -0.000090919 0.000055293 5 1 0.000008222 0.000007694 -0.000107221 6 6 0.000248485 -0.000177591 0.000093874 7 1 0.000001578 -0.000012591 -0.000003437 8 1 -0.000101612 -0.000052404 0.000094664 9 6 -0.000200547 0.000030050 -0.000035486 10 1 0.000030951 0.000007899 -0.000046445 11 6 0.000173487 0.000112570 -0.000181655 12 1 -0.000032488 -0.000152214 -0.000053359 13 1 0.000057326 -0.000014478 0.000019288 14 6 -0.000120903 0.000043726 -0.000044375 15 1 0.000016435 0.000005121 0.000002467 16 1 -0.000033144 -0.000010653 0.000063961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281302 RMS 0.000104962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313903 RMS 0.000095007 Search for a saddle point. Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17667 0.00398 0.01206 0.01498 0.01929 Eigenvalues --- 0.02438 0.02700 0.03192 0.03300 0.04189 Eigenvalues --- 0.04859 0.05766 0.06608 0.06707 0.07682 Eigenvalues --- 0.09096 0.10785 0.12406 0.12687 0.13272 Eigenvalues --- 0.13707 0.15173 0.15630 0.16597 0.19648 Eigenvalues --- 0.28399 0.31355 0.36404 0.38706 0.39116 Eigenvalues --- 0.39600 0.39671 0.39910 0.40232 0.40377 Eigenvalues --- 0.40486 0.40579 0.48272 0.49415 0.54390 Eigenvalues --- 0.65682 1.57551 Eigenvectors required to have negative eigenvalues: R6 D24 R12 R3 R7 1 -0.36207 0.33696 0.23900 -0.23522 -0.21151 D30 D28 D27 R13 D21 1 -0.20588 -0.20524 0.19466 -0.18214 0.18084 RFO step: Lambda0=5.804421028D-07 Lambda=-4.16372042D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250661 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 -0.00001 0.00000 0.00000 0.00000 2.03303 R2 2.62525 -0.00004 0.00000 0.00003 0.00003 2.62528 R3 2.62527 -0.00028 0.00000 -0.00028 -0.00028 2.62500 R4 2.03342 -0.00002 0.00000 -0.00012 -0.00012 2.03329 R5 2.03007 0.00001 0.00000 0.00014 0.00014 2.03021 R6 3.81894 -0.00007 0.00000 0.00275 0.00275 3.82169 R7 4.64420 -0.00016 0.00000 0.00328 0.00328 4.64747 R8 4.80766 0.00003 0.00000 0.01053 0.01053 4.81819 R9 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R10 2.03331 0.00000 0.00000 -0.00004 -0.00004 2.03328 R11 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R12 2.62537 0.00031 0.00000 -0.00010 -0.00010 2.62527 R13 2.62497 0.00004 0.00000 0.00031 0.00031 2.62528 R14 2.03360 0.00000 0.00000 -0.00034 -0.00033 2.03326 R15 2.02994 0.00002 0.00000 0.00006 0.00006 2.03000 R16 2.02998 -0.00001 0.00000 -0.00003 -0.00003 2.02996 R17 2.03329 0.00000 0.00000 0.00000 0.00000 2.03330 A1 2.06331 0.00002 0.00000 -0.00020 -0.00020 2.06311 A2 2.06323 0.00001 0.00000 -0.00011 -0.00011 2.06312 A3 2.10265 -0.00006 0.00000 -0.00036 -0.00036 2.10230 A4 2.07729 0.00000 0.00000 0.00110 0.00109 2.07838 A5 2.07476 0.00003 0.00000 -0.00034 -0.00034 2.07441 A6 1.77875 -0.00022 0.00000 -0.00182 -0.00181 1.77694 A7 2.22334 -0.00019 0.00000 -0.00218 -0.00219 2.22115 A8 1.98566 0.00003 0.00000 0.00074 0.00074 1.98640 A9 1.75646 0.00005 0.00000 -0.00263 -0.00263 1.75383 A10 1.52131 0.00002 0.00000 -0.00384 -0.00384 1.51747 A11 1.68186 0.00006 0.00000 0.00186 0.00186 1.68372 A12 2.07482 -0.00001 0.00000 -0.00042 -0.00042 2.07440 A13 2.07721 0.00009 0.00000 0.00100 0.00100 2.07821 A14 1.98675 -0.00001 0.00000 -0.00041 -0.00041 1.98634 A15 2.06277 -0.00012 0.00000 0.00017 0.00017 2.06294 A16 2.06278 -0.00013 0.00000 -0.00001 -0.00001 2.06277 A17 2.10361 0.00027 0.00000 0.00009 0.00009 2.10370 A18 1.77683 0.00018 0.00000 -0.00031 -0.00031 1.77651 A19 1.68355 -0.00004 0.00000 -0.00209 -0.00209 1.68146 A20 2.07643 -0.00001 0.00000 0.00184 0.00185 2.07828 A21 2.07477 0.00003 0.00000 0.00031 0.00031 2.07507 A22 1.98744 -0.00007 0.00000 -0.00123 -0.00123 1.98621 A23 1.21425 0.00001 0.00000 -0.00188 -0.00188 1.21237 A24 2.07524 0.00000 0.00000 -0.00070 -0.00070 2.07454 A25 2.07748 -0.00006 0.00000 -0.00087 -0.00088 2.07661 A26 1.98663 0.00002 0.00000 0.00029 0.00029 1.98692 D1 0.31770 -0.00009 0.00000 -0.00131 -0.00131 0.31638 D2 2.87175 0.00003 0.00000 0.00166 0.00166 2.87341 D3 -1.59238 -0.00002 0.00000 0.00264 0.00264 -1.58974 D4 -1.61362 0.00005 0.00000 0.00538 0.00538 -1.60825 D5 3.10613 -0.00019 0.00000 -0.00343 -0.00343 3.10270 D6 -0.62300 -0.00007 0.00000 -0.00045 -0.00045 -0.62345 D7 1.19606 -0.00012 0.00000 0.00052 0.00052 1.19658 D8 1.17481 -0.00005 0.00000 0.00326 0.00326 1.17807 D9 -2.87258 -0.00005 0.00000 -0.00016 -0.00016 -2.87273 D10 -0.31620 0.00008 0.00000 0.00002 0.00002 -0.31618 D11 0.62216 0.00005 0.00000 0.00198 0.00198 0.62413 D12 -3.10465 0.00018 0.00000 0.00215 0.00215 -3.10250 D13 -0.95834 -0.00009 0.00000 -0.00286 -0.00286 -0.96119 D14 1.15950 -0.00002 0.00000 -0.00327 -0.00327 1.15623 D15 -3.10445 -0.00003 0.00000 -0.00240 -0.00241 -3.10686 D16 -0.98662 0.00003 0.00000 -0.00282 -0.00282 -0.98944 D17 1.15945 -0.00009 0.00000 -0.00310 -0.00310 1.15635 D18 -3.00590 -0.00002 0.00000 -0.00351 -0.00351 -3.00941 D19 0.80513 0.00008 0.00000 0.00345 0.00346 0.80859 D20 -1.59408 0.00002 0.00000 0.00084 0.00084 -1.59324 D21 0.31288 0.00007 0.00000 0.00214 0.00214 0.31502 D22 2.86921 -0.00005 0.00000 0.00343 0.00343 2.87264 D23 1.19416 0.00007 0.00000 0.00161 0.00161 1.19578 D24 3.10113 0.00011 0.00000 0.00291 0.00291 3.10404 D25 -0.62572 -0.00001 0.00000 0.00420 0.00420 -0.62153 D26 -2.87161 0.00002 0.00000 0.00226 0.00226 -2.86936 D27 -0.31423 -0.00004 0.00000 -0.00001 -0.00001 -0.31424 D28 0.62333 -0.00003 0.00000 0.00145 0.00145 0.62478 D29 -3.10247 -0.00008 0.00000 -0.00082 -0.00081 -3.10329 D30 -1.53665 -0.00015 0.00000 -0.00002 -0.00003 -1.53668 D31 2.16235 -0.00007 0.00000 -0.00168 -0.00168 2.16067 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.009194 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-1.791673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877604 -0.278295 -1.106081 2 1 0 1.095991 -1.280323 -1.431148 3 6 0 1.557995 0.216335 -0.000460 4 1 0 2.465107 -0.268538 0.315393 5 1 0 1.543863 1.274198 0.186449 6 6 0 -0.320235 0.296913 -1.510904 7 1 0 -0.444208 1.359487 -1.413131 8 1 0 -0.847014 -0.126642 -2.348043 9 6 0 -0.878535 0.276743 1.107400 10 1 0 -1.097980 1.277647 1.435238 11 6 0 0.319083 -0.298994 1.512630 12 1 0 0.844696 0.122944 2.351309 13 1 0 0.444548 -1.361131 1.412185 14 6 0 -1.559656 -0.215633 0.001227 15 1 0 -1.547702 -1.273225 -0.186595 16 1 0 -2.466483 0.271498 -0.311961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.389240 2.121391 0.000000 4 H 2.130926 2.438973 1.075972 0.000000 5 H 2.127150 3.056597 1.074341 1.801486 0.000000 6 C 1.389088 2.121257 2.411573 3.378346 2.703877 7 H 2.126922 3.056327 2.703933 3.755312 2.553107 8 H 2.130674 2.438636 3.378290 4.252548 3.755302 9 C 2.879512 3.573154 2.677253 3.479159 2.776882 10 H 3.575219 4.424125 3.200284 4.042317 2.922126 11 C 2.677690 3.198816 2.022352 2.457585 2.394530 12 H 3.480750 4.042188 2.459336 2.631339 2.549674 13 H 2.775200 2.918124 2.392431 2.545460 3.107390 14 C 2.677740 3.199644 3.147435 4.037352 3.447568 15 H 2.778030 2.921999 3.449462 4.167016 4.023219 16 H 3.480778 4.043754 4.036892 5.000579 4.163735 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075963 1.801358 0.000000 9 C 2.677241 2.777418 3.479051 0.000000 10 H 3.201012 2.923580 4.043294 1.075844 0.000000 11 C 3.147315 3.448659 4.036618 1.389235 2.121285 12 H 4.037823 4.166692 5.000808 2.130843 2.438548 13 H 3.446513 4.021699 4.163101 2.127457 3.056644 14 C 2.021239 2.392831 2.456593 1.389236 2.121183 15 H 2.392865 3.106970 2.545088 2.127113 3.056065 16 H 2.458554 2.546742 2.631887 2.129833 2.436768 11 12 13 14 15 11 C 0.000000 12 H 1.075957 0.000000 13 H 1.074228 1.801264 0.000000 14 C 2.412664 3.379116 2.705513 0.000000 15 H 2.705805 3.756836 2.555951 1.074206 0.000000 16 H 3.378457 4.251938 3.756628 1.075974 1.801678 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 -1.412806 0.001723 0.278462 2 1 0 -1.802637 0.001698 1.281185 3 6 0 -0.979508 -1.204444 -0.257640 4 1 0 -1.302993 -2.124785 0.196282 5 1 0 -0.825463 -1.274733 -1.318553 6 6 0 -0.976083 1.207126 -0.256178 7 1 0 -0.822464 1.278372 -1.316988 8 1 0 -1.296859 2.127758 0.199055 9 6 0 1.412451 -0.002028 -0.277862 10 1 0 1.805104 -0.002958 -1.279493 11 6 0 0.976184 -1.207534 0.257303 12 1 0 1.298890 -2.128280 -0.196316 13 1 0 0.819547 -1.278249 1.317694 14 6 0 0.979181 1.205128 0.256019 15 1 0 0.825794 1.277695 1.316738 16 1 0 1.304561 2.123653 -0.200225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908771 4.0309665 2.4709308 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 231.7351540782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000083 -0.000057 0.008141 Ang= 0.93 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) = -231.619321082 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000163991 -0.000050950 0.000275100 2 1 0.000041530 0.000014412 -0.000035680 3 6 0.000020072 0.000034470 -0.000026645 4 1 -0.000003302 -0.000049620 -0.000091330 5 1 -0.000024683 -0.000087191 0.000038574 6 6 -0.000416368 0.000094819 0.000031437 7 1 -0.000000894 0.000011683 -0.000018584 8 1 0.000095089 -0.000032695 -0.000049322 9 6 0.000126293 -0.000053834 0.000283456 10 1 0.000039147 0.000015314 -0.000007103 11 6 -0.000090940 0.000014969 -0.000224174 12 1 -0.000032635 0.000115303 -0.000036142 13 1 -0.000076334 -0.000010290 0.000033435 14 6 0.000162502 0.000013820 -0.000060634 15 1 -0.000009254 -0.000013707 -0.000047749 16 1 0.000005787 -0.000016506 -0.000064638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416368 RMS 0.000106785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332617 RMS 0.000104693 Search for a saddle point. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18643 0.00362 0.01349 0.01487 0.01926 Eigenvalues --- 0.02519 0.02707 0.03175 0.03592 0.04126 Eigenvalues --- 0.04998 0.05768 0.06608 0.06768 0.07488 Eigenvalues --- 0.09190 0.10781 0.12489 0.12747 0.13288 Eigenvalues --- 0.13704 0.15179 0.15615 0.16553 0.19836 Eigenvalues --- 0.28831 0.31496 0.36435 0.38716 0.39115 Eigenvalues --- 0.39601 0.39672 0.39912 0.40254 0.40383 Eigenvalues --- 0.40492 0.40605 0.48318 0.49497 0.54418 Eigenvalues --- 0.66029 1.57680 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.36690 -0.30739 0.25276 -0.24133 0.23707 D28 D30 D27 D10 R13 1 0.20795 0.18618 -0.18560 -0.18455 0.18331 RFO step: Lambda0=1.005558240D-06 Lambda=-3.08411098D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096696 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R2 2.62528 -0.00012 0.00000 -0.00003 -0.00003 2.62525 R3 2.62500 0.00032 0.00000 0.00035 0.00035 2.62535 R4 2.03329 -0.00001 0.00000 0.00004 0.00004 2.03334 R5 2.03021 -0.00011 0.00000 -0.00018 -0.00018 2.03003 R6 3.82169 -0.00020 0.00000 -0.00225 -0.00225 3.81944 R7 4.64747 0.00004 0.00000 -0.00207 -0.00207 4.64540 R8 4.81819 -0.00001 0.00000 -0.00456 -0.00456 4.81363 R9 2.03002 0.00001 0.00000 -0.00004 -0.00004 2.02998 R10 2.03328 0.00000 0.00000 0.00003 0.00003 2.03330 R11 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R12 2.62527 -0.00033 0.00000 -0.00001 -0.00001 2.62526 R13 2.62528 0.00007 0.00000 -0.00001 -0.00001 2.62527 R14 2.03326 0.00000 0.00000 0.00007 0.00007 2.03334 R15 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.02999 R16 2.02996 0.00002 0.00000 0.00003 0.00003 2.02999 R17 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 A1 2.06311 -0.00006 0.00000 -0.00010 -0.00010 2.06301 A2 2.06312 -0.00008 0.00000 -0.00030 -0.00030 2.06281 A3 2.10230 0.00015 0.00000 0.00068 0.00068 2.10298 A4 2.07838 -0.00003 0.00000 -0.00078 -0.00078 2.07761 A5 2.07441 0.00007 0.00000 0.00030 0.00030 2.07472 A6 1.77694 -0.00016 0.00000 0.00073 0.00073 1.77767 A7 2.22115 -0.00017 0.00000 0.00094 0.00094 2.22209 A8 1.98640 0.00000 0.00000 -0.00025 -0.00025 1.98615 A9 1.75383 0.00010 0.00000 0.00114 0.00114 1.75496 A10 1.51747 0.00012 0.00000 0.00157 0.00157 1.51903 A11 1.68372 0.00000 0.00000 -0.00058 -0.00058 1.68314 A12 2.07440 0.00005 0.00000 0.00025 0.00025 2.07465 A13 2.07821 -0.00016 0.00000 -0.00106 -0.00106 2.07715 A14 1.98634 0.00005 0.00000 0.00030 0.00030 1.98664 A15 2.06294 0.00011 0.00000 0.00000 0.00000 2.06293 A16 2.06277 0.00014 0.00000 0.00016 0.00016 2.06293 A17 2.10370 -0.00030 0.00000 -0.00057 -0.00057 2.10313 A18 1.77651 -0.00025 0.00000 0.00052 0.00052 1.77703 A19 1.68146 0.00005 0.00000 0.00143 0.00143 1.68290 A20 2.07828 0.00002 0.00000 -0.00103 -0.00103 2.07724 A21 2.07507 0.00001 0.00000 -0.00042 -0.00042 2.07465 A22 1.98621 0.00002 0.00000 0.00043 0.00043 1.98663 A23 1.21237 -0.00011 0.00000 0.00051 0.00051 1.21288 A24 2.07454 0.00004 0.00000 0.00038 0.00038 2.07492 A25 2.07661 0.00007 0.00000 0.00051 0.00051 2.07711 A26 1.98692 -0.00006 0.00000 -0.00032 -0.00032 1.98660 D1 0.31638 -0.00005 0.00000 -0.00003 -0.00003 0.31635 D2 2.87341 0.00002 0.00000 -0.00145 -0.00145 2.87196 D3 -1.58974 -0.00006 0.00000 -0.00158 -0.00158 -1.59132 D4 -1.60825 -0.00006 0.00000 -0.00246 -0.00246 -1.61070 D5 3.10270 -0.00005 0.00000 0.00077 0.00077 3.10348 D6 -0.62345 0.00002 0.00000 -0.00065 -0.00065 -0.62410 D7 1.19658 -0.00005 0.00000 -0.00077 -0.00077 1.19581 D8 1.17807 -0.00006 0.00000 -0.00165 -0.00165 1.17642 D9 -2.87273 0.00003 0.00000 0.00114 0.00114 -2.87159 D10 -0.31618 -0.00006 0.00000 0.00030 0.00030 -0.31588 D11 0.62413 0.00002 0.00000 0.00029 0.00029 0.62443 D12 -3.10250 -0.00006 0.00000 -0.00055 -0.00055 -3.10304 D13 -0.96119 0.00000 0.00000 0.00063 0.00063 -0.96056 D14 1.15623 -0.00004 0.00000 0.00077 0.00077 1.15700 D15 -3.10686 0.00005 0.00000 0.00079 0.00079 -3.10607 D16 -0.98944 0.00001 0.00000 0.00093 0.00093 -0.98850 D17 1.15635 0.00003 0.00000 0.00096 0.00096 1.15731 D18 -3.00941 -0.00001 0.00000 0.00110 0.00110 -3.00831 D19 0.80859 -0.00008 0.00000 -0.00140 -0.00140 0.80719 D20 -1.59324 -0.00004 0.00000 0.00079 0.00079 -1.59245 D21 0.31502 -0.00004 0.00000 0.00064 0.00064 0.31567 D22 2.87264 0.00006 0.00000 -0.00110 -0.00110 2.87154 D23 1.19578 -0.00016 0.00000 -0.00046 -0.00046 1.19531 D24 3.10404 -0.00016 0.00000 -0.00060 -0.00060 3.10343 D25 -0.62153 -0.00006 0.00000 -0.00235 -0.00235 -0.62388 D26 -2.86936 -0.00009 0.00000 -0.00133 -0.00133 -2.87068 D27 -0.31424 -0.00002 0.00000 -0.00040 -0.00040 -0.31464 D28 0.62478 0.00004 0.00000 -0.00005 -0.00005 0.62474 D29 -3.10329 0.00011 0.00000 0.00088 0.00088 -3.10241 D30 -1.53668 0.00019 0.00000 -0.00040 -0.00040 -1.53708 D31 2.16067 0.00010 0.00000 0.00151 0.00151 2.16217 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002660 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-1.039272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877192 -0.277922 -1.106036 2 1 0 1.096243 -1.279404 -1.432384 3 6 0 1.557482 0.215705 0.000075 4 1 0 2.464907 -0.269562 0.314501 5 1 0 1.544003 1.273324 0.187857 6 6 0 -0.320844 0.297094 -1.511188 7 1 0 -0.445448 1.359558 -1.413227 8 1 0 -0.845959 -0.126684 -2.349276 9 6 0 -0.878483 0.276864 1.107936 10 1 0 -1.097462 1.278049 1.435210 11 6 0 0.319390 -0.298769 1.512534 12 1 0 0.844744 0.124131 2.350940 13 1 0 0.443782 -1.361168 1.413563 14 6 0 -1.559359 -0.215834 0.001760 15 1 0 -1.547045 -1.273369 -0.186454 16 1 0 -2.466070 0.270977 -0.312303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389224 2.121328 0.000000 4 H 2.130454 2.438161 1.075996 0.000000 5 H 2.127242 3.056483 1.074245 1.801277 0.000000 6 C 1.389274 2.121248 2.412188 3.378558 2.705076 7 H 2.127224 3.056354 2.705098 3.756227 2.555156 8 H 2.130204 2.437541 3.378345 4.251818 3.756193 9 C 2.879557 3.574176 2.676756 3.479422 2.776314 10 H 3.574666 4.424478 3.199518 4.042470 2.921173 11 C 2.677402 3.199638 2.021160 2.457514 2.392890 12 H 3.480429 4.043106 2.458241 2.631921 2.547261 13 H 2.776624 2.920925 2.392656 2.546465 3.106990 14 C 2.677283 3.200027 3.146574 4.036757 3.447185 15 H 2.777313 2.922216 3.448221 4.165854 4.022479 16 H 3.479756 4.043307 4.036039 4.999960 4.163598 6 7 8 9 10 6 C 0.000000 7 H 1.074221 0.000000 8 H 1.075976 1.801531 0.000000 9 C 2.677906 2.777770 3.480837 0.000000 10 H 3.201042 2.923244 4.044609 1.075840 0.000000 11 C 3.147674 3.448928 4.037478 1.389228 2.121275 12 H 4.037889 4.166513 5.001342 2.130235 2.437674 13 H 3.447993 4.022911 4.164893 2.127191 3.056365 14 C 2.021392 2.392664 2.458507 1.389233 2.121277 15 H 2.392665 3.106572 2.546411 2.127356 3.056412 16 H 2.457641 2.545575 2.632898 2.130151 2.437434 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074225 1.801544 0.000000 14 C 2.412264 3.378452 2.705097 0.000000 15 H 2.705547 3.756598 2.555612 1.074224 0.000000 16 H 3.378377 4.251578 3.756294 1.075986 1.801513 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 -1.412695 -0.007835 0.277923 2 1 0 -1.804063 -0.010352 1.280059 3 6 0 -0.970477 -1.211173 -0.257209 4 1 0 -1.288904 -2.133151 0.197024 5 1 0 -0.815531 -1.281375 -1.317900 6 6 0 -0.984458 1.200975 -0.256375 7 1 0 -0.830661 1.273736 -1.317037 8 1 0 -1.313486 2.118596 0.199078 9 6 0 1.412687 0.007486 -0.277803 10 1 0 1.804735 0.009360 -1.279665 11 6 0 0.984117 -1.200874 0.257127 12 1 0 1.313246 -2.118909 -0.197462 13 1 0 0.829662 -1.272838 1.317751 14 6 0 0.970782 1.211353 0.256417 15 1 0 0.816222 1.282739 1.317064 16 1 0 1.289047 2.132600 -0.199387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909133 4.0316188 2.4710222 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 231.7404380375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000024 0.000068 -0.003442 Ang= -0.39 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) = -231.619322131 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083537 0.000018098 0.000023825 2 1 0.000025325 0.000010132 -0.000007677 3 6 0.000061915 0.000019781 0.000123938 4 1 -0.000019298 -0.000045986 -0.000031708 5 1 -0.000017863 0.000000112 -0.000010781 6 6 0.000068573 -0.000000422 0.000085483 7 1 -0.000004580 0.000010047 -0.000010100 8 1 -0.000040437 -0.000020227 0.000032248 9 6 -0.000036177 -0.000028902 -0.000058643 10 1 0.000008186 0.000007241 -0.000006405 11 6 0.000034340 0.000013597 -0.000082022 12 1 0.000019759 0.000014789 -0.000033340 13 1 0.000006731 -0.000007739 0.000016893 14 6 -0.000016810 0.000024885 -0.000060981 15 1 0.000005142 -0.000004363 0.000007512 16 1 -0.000011269 -0.000011040 0.000011756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123938 RMS 0.000037794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200116 RMS 0.000051869 Search for a saddle point. Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18524 -0.00082 0.01361 0.01439 0.01925 Eigenvalues --- 0.02454 0.02715 0.03227 0.03626 0.04113 Eigenvalues --- 0.05150 0.05822 0.06612 0.06819 0.07163 Eigenvalues --- 0.09198 0.10811 0.12523 0.12860 0.13383 Eigenvalues --- 0.13687 0.15183 0.15529 0.16470 0.19856 Eigenvalues --- 0.29412 0.31375 0.36462 0.38707 0.39114 Eigenvalues --- 0.39603 0.39672 0.39912 0.40266 0.40384 Eigenvalues --- 0.40489 0.40617 0.48329 0.49524 0.54413 Eigenvalues --- 0.66564 1.57317 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.37106 -0.29717 0.25998 -0.24149 0.23694 D28 D27 D30 R13 D11 1 0.19879 -0.19296 0.18972 0.18112 0.17779 RFO step: Lambda0=2.396965959D-11 Lambda=-8.19745264D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.06765475 RMS(Int)= 0.00565205 Iteration 2 RMS(Cart)= 0.00761571 RMS(Int)= 0.00059833 Iteration 3 RMS(Cart)= 0.00002283 RMS(Int)= 0.00059814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00165 -0.00165 2.03141 R2 2.62525 -0.00009 0.00000 -0.00174 -0.00174 2.62351 R3 2.62535 -0.00006 0.00000 -0.00538 -0.00538 2.61997 R4 2.03334 0.00000 0.00000 0.00141 0.00141 2.03474 R5 2.03003 -0.00001 0.00000 0.00638 0.00640 2.03643 R6 3.81944 -0.00012 0.00000 -0.01038 -0.01012 3.80932 R7 4.64540 -0.00007 0.00000 -0.12388 -0.12440 4.52100 R8 4.81363 0.00001 0.00000 -0.23794 -0.23795 4.57568 R9 2.02998 0.00001 0.00000 0.00188 0.00188 2.03187 R10 2.03330 0.00000 0.00000 0.00039 0.00039 2.03369 R11 2.03304 0.00000 0.00000 0.00185 0.00185 2.03489 R12 2.62526 0.00007 0.00000 -0.00073 -0.00073 2.62453 R13 2.62527 0.00004 0.00000 0.00265 0.00265 2.62792 R14 2.03334 0.00006 0.00000 -0.00292 -0.00226 2.03108 R15 2.02999 0.00001 0.00000 0.00048 0.00048 2.03047 R16 2.02999 0.00000 0.00000 -0.00014 -0.00014 2.02985 R17 2.03332 0.00000 0.00000 -0.00053 -0.00053 2.03279 A1 2.06301 0.00005 0.00000 0.00445 0.00445 2.06746 A2 2.06281 0.00008 0.00000 0.01496 0.01496 2.07778 A3 2.10298 -0.00015 0.00000 -0.01758 -0.01758 2.08539 A4 2.07761 0.00004 0.00000 0.00035 -0.00057 2.07703 A5 2.07472 0.00000 0.00000 -0.00015 0.00012 2.07483 A6 1.77767 -0.00020 0.00000 0.02230 0.02375 1.80142 A7 2.22209 -0.00018 0.00000 0.03836 0.03607 2.25815 A8 1.98615 0.00001 0.00000 -0.01228 -0.01209 1.97407 A9 1.75496 0.00007 0.00000 0.01511 0.01364 1.76860 A10 1.51903 0.00006 0.00000 0.03888 0.03926 1.55830 A11 1.68314 0.00005 0.00000 -0.01751 -0.01737 1.66577 A12 2.07465 0.00001 0.00000 -0.00569 -0.00568 2.06896 A13 2.07715 0.00003 0.00000 0.01922 0.01923 2.09638 A14 1.98664 -0.00001 0.00000 -0.01680 -0.01679 1.96986 A15 2.06293 -0.00001 0.00000 -0.01456 -0.01467 2.04827 A16 2.06293 -0.00001 0.00000 -0.02253 -0.02262 2.04032 A17 2.10313 0.00002 0.00000 0.02772 0.02763 2.13076 A18 1.77703 -0.00005 0.00000 0.01980 0.01914 1.79618 A19 1.68290 0.00002 0.00000 0.00742 0.00696 1.68986 A20 2.07724 0.00005 0.00000 0.00667 0.00749 2.08473 A21 2.07465 -0.00002 0.00000 0.02002 0.01976 2.09441 A22 1.98663 -0.00001 0.00000 -0.00444 -0.00602 1.98061 A23 1.21288 -0.00002 0.00000 0.08898 0.08931 1.30219 A24 2.07492 -0.00002 0.00000 -0.00561 -0.00592 2.06900 A25 2.07711 0.00000 0.00000 -0.01698 -0.01730 2.05982 A26 1.98660 0.00000 0.00000 -0.00028 -0.00066 1.98594 D1 0.31635 -0.00004 0.00000 -0.02594 -0.02556 0.29079 D2 2.87196 0.00005 0.00000 -0.05212 -0.05205 2.81991 D3 -1.59132 -0.00001 0.00000 -0.05924 -0.05802 -1.64934 D4 -1.61070 -0.00002 0.00000 -0.11949 -0.12117 -1.73187 D5 3.10348 -0.00007 0.00000 -0.01706 -0.01668 3.08680 D6 -0.62410 0.00001 0.00000 -0.04324 -0.04317 -0.66727 D7 1.19581 -0.00005 0.00000 -0.05036 -0.04914 1.14667 D8 1.17642 -0.00005 0.00000 -0.11061 -0.11229 1.06414 D9 -2.87159 -0.00002 0.00000 0.00308 0.00308 -2.86851 D10 -0.31588 0.00003 0.00000 -0.00843 -0.00844 -0.32432 D11 0.62443 0.00003 0.00000 -0.00372 -0.00371 0.62071 D12 -3.10304 0.00007 0.00000 -0.01523 -0.01523 -3.11828 D13 -0.96056 0.00005 0.00000 0.09791 0.09724 -0.86331 D14 1.15700 0.00002 0.00000 0.12646 0.12577 1.28277 D15 -3.10607 0.00005 0.00000 0.08395 0.08354 -3.02253 D16 -0.98850 0.00003 0.00000 0.11250 0.11206 -0.87644 D17 1.15731 0.00002 0.00000 0.09804 0.09786 1.25517 D18 -3.00831 -0.00001 0.00000 0.12659 0.12638 -2.88194 D19 0.80719 -0.00001 0.00000 -0.06017 -0.06033 0.74686 D20 -1.59245 0.00000 0.00000 -0.04508 -0.04521 -1.63766 D21 0.31567 -0.00001 0.00000 -0.11274 -0.11254 0.20313 D22 2.87154 0.00001 0.00000 -0.07338 -0.07343 2.79811 D23 1.19531 -0.00001 0.00000 -0.07936 -0.07951 1.11580 D24 3.10343 -0.00002 0.00000 -0.14702 -0.14684 2.95659 D25 -0.62388 0.00001 0.00000 -0.10767 -0.10773 -0.73161 D26 -2.87068 0.00000 0.00000 -0.01345 -0.01351 -2.88419 D27 -0.31464 -0.00002 0.00000 -0.05549 -0.05536 -0.37001 D28 0.62474 0.00000 0.00000 0.01926 0.01913 0.64387 D29 -3.10241 -0.00002 0.00000 -0.02279 -0.02272 -3.12513 D30 -1.53708 0.00004 0.00000 -0.00189 -0.00237 -1.53944 D31 2.16217 0.00002 0.00000 -0.04700 -0.04703 2.11515 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.244163 0.001800 NO RMS Displacement 0.066007 0.001200 NO Predicted change in Energy=-1.432756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866999 -0.287211 -1.114209 2 1 0 1.074238 -1.277800 -1.476640 3 6 0 1.559042 0.167795 -0.000012 4 1 0 2.454041 -0.347299 0.304985 5 1 0 1.593778 1.227199 0.194279 6 6 0 -0.321455 0.327525 -1.477338 7 1 0 -0.415511 1.388998 -1.334083 8 1 0 -0.877183 -0.030688 -2.326469 9 6 0 -0.900594 0.249749 1.089551 10 1 0 -1.152129 1.250609 1.397030 11 6 0 0.313558 -0.265435 1.524638 12 1 0 0.864609 0.253337 2.287798 13 1 0 0.477261 -1.327371 1.525360 14 6 0 -1.553432 -0.246194 -0.033708 15 1 0 -1.512824 -1.302111 -0.226555 16 1 0 -2.483324 0.211883 -0.321118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074975 0.000000 3 C 1.388304 2.122547 0.000000 4 H 2.129888 2.438006 1.076739 0.000000 5 H 2.129268 3.055636 1.077633 1.797596 0.000000 6 C 1.386429 2.127211 2.396721 3.366814 2.696633 7 H 2.121992 3.058020 2.677674 3.733041 2.529685 8 H 2.139521 2.466890 3.374461 4.256976 3.747278 9 C 2.875633 3.580321 2.691407 3.496510 2.824679 10 H 3.570446 4.428040 3.236458 4.092717 2.997859 11 C 2.696347 3.257481 2.015806 2.464938 2.374189 12 H 3.444684 4.069314 2.392411 2.611246 2.421346 13 H 2.863766 3.061183 2.394270 2.521412 3.089371 14 C 2.650971 3.170317 3.140066 4.023030 3.482498 15 H 2.735235 2.873359 3.412961 4.114634 4.028087 16 H 3.478901 4.026243 4.055339 5.008219 4.233115 6 7 8 9 10 6 C 0.000000 7 H 1.075217 0.000000 8 H 1.076185 1.792617 0.000000 9 C 2.632560 2.721616 3.427591 0.000000 10 H 3.131149 2.832090 3.947373 1.076817 0.000000 11 C 3.125173 3.382451 4.037820 1.388841 2.112560 12 H 3.948228 4.005803 4.940240 2.133484 2.419763 13 H 3.520345 4.043775 4.283981 2.139093 3.052436 14 C 1.982672 2.379010 2.400105 1.390635 2.109141 15 H 2.374771 3.110110 2.535783 2.124907 3.046721 16 H 2.454363 2.586030 2.580690 2.120484 2.408955 11 12 13 14 15 11 C 0.000000 12 H 1.074800 0.000000 13 H 1.074480 1.797217 0.000000 14 C 2.431967 3.389077 2.779091 0.000000 15 H 2.734419 3.793887 2.651467 1.074151 0.000000 16 H 3.384848 4.244622 3.813640 1.075704 1.800831 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 -1.393715 0.238534 0.279517 2 1 0 -1.797049 0.336167 1.271162 3 6 0 -1.162516 -1.036775 -0.218000 4 1 0 -1.629393 -1.878226 0.265067 5 1 0 -1.051101 -1.168152 -1.281776 6 6 0 -0.746323 1.322322 -0.293607 7 1 0 -0.573012 1.314874 -1.354738 8 1 0 -0.901506 2.312722 0.097800 9 6 0 1.397089 -0.205585 -0.252874 10 1 0 1.796828 -0.232419 -1.252386 11 6 0 0.779284 -1.356659 0.218532 12 1 0 0.881754 -2.274404 -0.331412 13 1 0 0.650154 -1.502860 1.275158 14 6 0 1.130346 1.048928 0.284632 15 1 0 0.963800 1.129123 1.342759 16 1 0 1.634535 1.898583 -0.140831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933166 4.0767219 2.4827335 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 232.2267394722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996574 0.000404 0.001504 0.082697 Ang= 9.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.617813003 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005970112 -0.000838125 0.003867142 2 1 -0.001205023 -0.000656379 0.000221949 3 6 0.003841326 0.003296287 -0.005029542 4 1 -0.000833127 -0.000621685 0.000409734 5 1 -0.001482962 -0.002182382 -0.000326823 6 6 -0.010797868 0.002564573 -0.003521677 7 1 0.000357391 -0.000305843 0.000208441 8 1 0.002590314 -0.000934607 -0.001570116 9 6 0.004649913 0.006626289 0.005950212 10 1 0.000533134 0.000357100 -0.000246748 11 6 -0.000522764 -0.002163418 -0.001216529 12 1 -0.004254724 -0.000870169 0.004823118 13 1 -0.000087666 0.000048599 -0.002766258 14 6 0.001554692 -0.004159063 0.001863346 15 1 -0.000648280 -0.000559726 -0.000629118 16 1 0.000335532 0.000398549 -0.002037132 ------------------------------------------------------------------- Cartesian Forces: Max 0.010797868 RMS 0.003043832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009439769 RMS 0.002514488 Search for a saddle point. Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18442 0.00302 0.01206 0.01474 0.01891 Eigenvalues --- 0.02294 0.02813 0.03359 0.03617 0.04288 Eigenvalues --- 0.05130 0.05835 0.06675 0.06814 0.07105 Eigenvalues --- 0.09322 0.10920 0.12547 0.12987 0.13419 Eigenvalues --- 0.13646 0.15176 0.15532 0.16561 0.19863 Eigenvalues --- 0.29829 0.31463 0.36576 0.38717 0.39181 Eigenvalues --- 0.39606 0.39674 0.39925 0.40311 0.40393 Eigenvalues --- 0.40499 0.40819 0.48316 0.49522 0.54436 Eigenvalues --- 0.67020 1.57668 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.36713 -0.31722 0.24642 -0.24069 0.23608 D28 D27 D23 D30 R13 1 0.20645 -0.19900 -0.18726 0.18374 0.18185 RFO step: Lambda0=2.161959970D-04 Lambda=-2.80318471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04488948 RMS(Int)= 0.00145703 Iteration 2 RMS(Cart)= 0.00233920 RMS(Int)= 0.00027204 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00027203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03141 0.00030 0.00000 0.00205 0.00205 2.03346 R2 2.62351 0.00223 0.00000 0.00221 0.00221 2.62572 R3 2.61997 0.00860 0.00000 0.00772 0.00772 2.62769 R4 2.03474 -0.00028 0.00000 -0.00097 -0.00097 2.03377 R5 2.03643 -0.00245 0.00000 -0.00695 -0.00719 2.02924 R6 3.80932 -0.00065 0.00000 -0.00665 -0.00638 3.80294 R7 4.52100 0.00419 0.00000 0.10204 0.10165 4.62265 R8 4.57568 0.00080 0.00000 0.15372 0.15382 4.72950 R9 2.03187 -0.00031 0.00000 -0.00208 -0.00208 2.02978 R10 2.03369 0.00021 0.00000 0.00001 0.00001 2.03371 R11 2.03489 0.00014 0.00000 -0.00147 -0.00147 2.03342 R12 2.62453 -0.00616 0.00000 0.00021 0.00021 2.62474 R13 2.62792 0.00161 0.00000 -0.00012 -0.00012 2.62780 R14 2.03108 -0.00242 0.00000 0.00195 0.00234 2.03342 R15 2.03047 -0.00006 0.00000 -0.00057 -0.00057 2.02991 R16 2.02985 0.00064 0.00000 0.00055 0.00055 2.03040 R17 2.03279 0.00042 0.00000 0.00094 0.00094 2.03373 A1 2.06746 -0.00361 0.00000 -0.00969 -0.00969 2.05778 A2 2.07778 -0.00535 0.00000 -0.02050 -0.02050 2.05728 A3 2.08539 0.00944 0.00000 0.02709 0.02709 2.11249 A4 2.07703 -0.00148 0.00000 -0.00772 -0.00807 2.06897 A5 2.07483 0.00115 0.00000 0.00704 0.00718 2.08201 A6 1.80142 0.00229 0.00000 -0.00952 -0.00899 1.79243 A7 2.25815 0.00104 0.00000 -0.01942 -0.02031 2.23784 A8 1.97407 0.00070 0.00000 0.00854 0.00855 1.98261 A9 1.76860 -0.00130 0.00000 -0.01019 -0.01073 1.75787 A10 1.55830 -0.00012 0.00000 -0.01716 -0.01718 1.54112 A11 1.66577 -0.00168 0.00000 0.00776 0.00779 1.67356 A12 2.06896 0.00069 0.00000 0.00617 0.00617 2.07513 A13 2.09638 -0.00399 0.00000 -0.02577 -0.02578 2.07060 A14 1.96986 0.00177 0.00000 0.01541 0.01540 1.98526 A15 2.04827 0.00287 0.00000 0.01233 0.01226 2.06053 A16 2.04032 0.00424 0.00000 0.02125 0.02120 2.06151 A17 2.13076 -0.00765 0.00000 -0.02505 -0.02511 2.10565 A18 1.79618 -0.00312 0.00000 -0.00800 -0.00760 1.78858 A19 1.68986 -0.00051 0.00000 -0.00960 -0.01026 1.67960 A20 2.08473 -0.00218 0.00000 -0.01900 -0.01923 2.06551 A21 2.09441 0.00135 0.00000 -0.00731 -0.00750 2.08691 A22 1.98061 0.00102 0.00000 0.00423 0.00345 1.98407 A23 1.30219 -0.00254 0.00000 -0.06757 -0.06727 1.23492 A24 2.06900 0.00071 0.00000 0.00603 0.00579 2.07479 A25 2.05982 0.00171 0.00000 0.01688 0.01664 2.07646 A26 1.98594 -0.00112 0.00000 -0.00197 -0.00225 1.98369 D1 0.29079 -0.00064 0.00000 0.00960 0.00980 0.30060 D2 2.81991 0.00023 0.00000 0.02626 0.02624 2.84616 D3 -1.64934 0.00008 0.00000 0.03230 0.03266 -1.61668 D4 -1.73187 0.00026 0.00000 0.06665 0.06611 -1.66576 D5 3.08680 -0.00020 0.00000 -0.00443 -0.00423 3.08257 D6 -0.66727 0.00068 0.00000 0.01224 0.01221 -0.65506 D7 1.14667 0.00053 0.00000 0.01827 0.01863 1.16530 D8 1.06414 0.00071 0.00000 0.05262 0.05208 1.11622 D9 -2.86851 0.00072 0.00000 0.00149 0.00149 -2.86702 D10 -0.32432 -0.00146 0.00000 -0.00089 -0.00089 -0.32520 D11 0.62071 -0.00010 0.00000 0.01339 0.01338 0.63409 D12 -3.11828 -0.00228 0.00000 0.01100 0.01100 -3.10727 D13 -0.86331 -0.00203 0.00000 -0.05418 -0.05429 -0.91760 D14 1.28277 -0.00168 0.00000 -0.06767 -0.06788 1.21489 D15 -3.02253 -0.00077 0.00000 -0.03765 -0.03768 -3.06020 D16 -0.87644 -0.00042 0.00000 -0.05114 -0.05127 -0.92771 D17 1.25517 -0.00080 0.00000 -0.04657 -0.04643 1.20873 D18 -2.88194 -0.00044 0.00000 -0.06006 -0.06003 -2.94196 D19 0.74686 -0.00128 0.00000 0.01622 0.01626 0.76312 D20 -1.63766 -0.00014 0.00000 0.02424 0.02398 -1.61368 D21 0.20313 0.00133 0.00000 0.08794 0.08810 0.29123 D22 2.79811 0.00202 0.00000 0.04423 0.04436 2.84248 D23 1.11580 -0.00065 0.00000 0.05417 0.05389 1.16969 D24 2.95659 0.00082 0.00000 0.11787 0.11801 3.07460 D25 -0.73161 0.00150 0.00000 0.07416 0.07427 -0.65734 D26 -2.88419 -0.00043 0.00000 0.01572 0.01568 -2.86851 D27 -0.37001 0.00132 0.00000 0.04978 0.04987 -0.32014 D28 0.64387 0.00035 0.00000 -0.01227 -0.01236 0.63150 D29 -3.12513 0.00211 0.00000 0.02179 0.02182 -3.10331 D30 -1.53944 0.00156 0.00000 -0.01742 -0.01691 -1.55636 D31 2.11515 0.00074 0.00000 0.02646 0.02710 2.14224 Item Value Threshold Converged? Maximum Force 0.009440 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.151297 0.001800 NO RMS Displacement 0.045464 0.001200 NO Predicted change in Energy=-1.443907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871072 -0.269602 -1.111964 2 1 0 1.085809 -1.266423 -1.455684 3 6 0 1.557790 0.195897 0.002649 4 1 0 2.453663 -0.317484 0.306153 5 1 0 1.576913 1.250226 0.205451 6 6 0 -0.328733 0.310526 -1.508757 7 1 0 -0.453176 1.371821 -1.399720 8 1 0 -0.844420 -0.101215 -2.358891 9 6 0 -0.884097 0.272924 1.106374 10 1 0 -1.116763 1.272188 1.430727 11 6 0 0.320955 -0.283057 1.516161 12 1 0 0.839839 0.173274 2.341012 13 1 0 0.463634 -1.345758 1.451553 14 6 0 -1.555090 -0.228726 -0.003496 15 1 0 -1.531731 -1.286679 -0.189541 16 1 0 -2.468593 0.245074 -0.318519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076062 0.000000 3 C 1.389471 2.118462 0.000000 4 H 2.125545 2.423959 1.076227 0.000000 5 H 2.131588 3.055172 1.073827 1.799041 0.000000 6 C 1.390513 2.119083 2.420012 3.380832 2.730025 7 H 2.128545 3.054822 2.719084 3.770075 2.590873 8 H 2.127462 2.428842 3.381679 4.245772 3.776916 9 C 2.880273 3.579701 2.680850 3.482755 2.797026 10 H 3.576853 4.430264 3.217303 4.066899 2.959337 11 C 2.685116 3.222401 2.012430 2.452294 2.376205 12 H 3.481401 4.067939 2.446203 2.643090 2.502744 13 H 2.809935 2.974125 2.381848 2.515851 3.087280 14 C 2.667702 3.187477 3.141713 4.021674 3.469928 15 H 2.767449 2.907755 3.432216 4.131394 4.031820 16 H 3.470995 4.026355 4.039471 4.993525 4.201309 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.076192 1.800809 0.000000 9 C 2.673715 2.770158 3.485630 0.000000 10 H 3.191607 2.908902 4.040001 1.076042 0.000000 11 C 3.150328 3.440968 4.050579 1.388954 2.119698 12 H 4.025559 4.135394 5.000116 2.122785 2.421677 13 H 3.483469 4.044197 4.216559 2.134399 3.058059 14 C 2.015082 2.392782 2.463574 1.390573 2.121760 15 H 2.395537 3.113749 2.565892 2.128658 3.057003 16 H 2.449479 2.549600 2.630774 2.131132 2.437677 11 12 13 14 15 11 C 0.000000 12 H 1.076038 0.000000 13 H 1.074181 1.800035 0.000000 14 C 2.414923 3.375501 2.727668 0.000000 15 H 2.710926 3.762912 2.584214 1.074441 0.000000 16 H 3.380318 4.245466 3.776487 1.076203 1.800170 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 -1.412884 -0.064178 0.268633 2 1 0 -1.816168 -0.071391 1.266239 3 6 0 -0.913538 -1.257118 -0.239479 4 1 0 -1.192740 -2.178127 0.242239 5 1 0 -0.761625 -1.354564 -1.298031 6 6 0 -1.031010 1.159856 -0.269362 7 1 0 -0.870822 1.233823 -1.328886 8 1 0 -1.416552 2.061202 0.174622 9 6 0 1.412709 0.074967 -0.272328 10 1 0 1.810824 0.108130 -1.271463 11 6 0 1.038254 -1.160085 0.241112 12 1 0 1.401399 -2.047637 -0.246982 13 1 0 0.903352 -1.274907 1.300585 14 6 0 0.908017 1.251133 0.271376 15 1 0 0.744758 1.304244 1.332012 16 1 0 1.188275 2.191778 -0.170050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5819422 4.0420666 2.4678854 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 231.7220798760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994482 -0.000644 -0.000612 -0.104899 Ang= -12.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619150034 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382729 -0.001214118 0.000359111 2 1 -0.000137317 -0.000090806 0.000073848 3 6 0.000683162 0.001180093 -0.000586978 4 1 0.000132270 0.000254528 0.000087699 5 1 -0.000452463 0.000502515 -0.000590534 6 6 0.001693430 0.000050152 0.000423078 7 1 -0.000237210 0.000101040 0.000314796 8 1 -0.000634388 -0.000110707 0.000479546 9 6 -0.000407807 -0.000040059 -0.001471328 10 1 0.000167526 0.000020467 -0.000393105 11 6 0.000539327 -0.000232029 0.001156370 12 1 0.000226856 -0.000712918 0.000558810 13 1 -0.000866035 -0.000068394 -0.000661871 14 6 -0.000652118 0.000215516 0.000188430 15 1 0.000377602 0.000135882 -0.000243054 16 1 -0.000050107 0.000008837 0.000305182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693430 RMS 0.000574217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522536 RMS 0.000691011 Search for a saddle point. Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 10 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 --- -0.18483 0.00271 0.01259 0.01503 0.01903 Eigenvalues --- 0.02460 0.02850 0.03346 0.03630 0.04386 Eigenvalues --- 0.05143 0.05826 0.06743 0.06824 0.07163 Eigenvalues --- 0.09343 0.10930 0.12559 0.13077 0.13473 Eigenvalues --- 0.13675 0.15180 0.15545 0.16553 0.19852 Eigenvalues --- 0.30313 0.31447 0.36525 0.38713 0.39130 Eigenvalues --- 0.39613 0.39676 0.39916 0.40300 0.40390 Eigenvalues --- 0.40500 0.40709 0.48321 0.49519 0.54471 Eigenvalues --- 0.67545 1.58068 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.37054 -0.31318 0.24612 -0.24121 0.23583 D27 D28 D30 R13 D23 1 -0.20140 0.19858 0.18662 0.18142 -0.17974 RFO step: Lambda0=8.945759922D-08 Lambda=-7.11499439D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04585185 RMS(Int)= 0.00348369 Iteration 2 RMS(Cart)= 0.00323602 RMS(Int)= 0.00058760 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00058753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 0.00003 0.00000 -0.00081 -0.00081 2.03265 R2 2.62572 -0.00105 0.00000 -0.00148 -0.00148 2.62424 R3 2.62769 -0.00104 0.00000 -0.00407 -0.00407 2.62362 R4 2.03377 0.00001 0.00000 -0.00010 -0.00010 2.03367 R5 2.02924 0.00007 0.00000 0.00288 0.00351 2.03275 R6 3.80294 -0.00052 0.00000 0.03387 0.03377 3.83671 R7 4.62265 -0.00029 0.00000 0.07685 0.07670 4.69936 R8 4.72950 0.00082 0.00000 0.23770 0.23747 4.96697 R9 2.02978 0.00016 0.00000 0.00085 0.00085 2.03063 R10 2.03371 -0.00003 0.00000 -0.00059 -0.00059 2.03312 R11 2.03342 -0.00014 0.00000 -0.00081 -0.00081 2.03262 R12 2.62474 0.00110 0.00000 0.00136 0.00136 2.62610 R13 2.62780 -0.00017 0.00000 -0.00329 -0.00329 2.62451 R14 2.03342 0.00053 0.00000 0.00079 0.00125 2.03467 R15 2.02991 -0.00001 0.00000 0.00123 0.00123 2.03113 R16 2.03040 -0.00008 0.00000 -0.00086 -0.00086 2.02954 R17 2.03373 -0.00004 0.00000 -0.00025 -0.00025 2.03348 A1 2.05778 0.00117 0.00000 0.01323 0.01321 2.07098 A2 2.05728 0.00112 0.00000 0.00971 0.00969 2.06697 A3 2.11249 -0.00252 0.00000 -0.02633 -0.02635 2.08614 A4 2.06897 0.00039 0.00000 0.00744 0.00687 2.07584 A5 2.08201 0.00049 0.00000 -0.01246 -0.01219 2.06982 A6 1.79243 -0.00236 0.00000 -0.02988 -0.02849 1.76393 A7 2.23784 -0.00216 0.00000 -0.03485 -0.03655 2.20130 A8 1.98261 -0.00026 0.00000 0.00133 0.00146 1.98408 A9 1.75787 0.00099 0.00000 -0.00364 -0.00483 1.75304 A10 1.54112 0.00055 0.00000 -0.03730 -0.03683 1.50429 A11 1.67356 0.00039 0.00000 0.04205 0.04202 1.71558 A12 2.07513 0.00004 0.00000 -0.00074 -0.00084 2.07428 A13 2.07060 0.00073 0.00000 0.01568 0.01557 2.08617 A14 1.98526 -0.00017 0.00000 -0.00129 -0.00141 1.98385 A15 2.06053 -0.00033 0.00000 0.00464 0.00462 2.06515 A16 2.06151 -0.00066 0.00000 -0.00190 -0.00193 2.05959 A17 2.10565 0.00104 0.00000 0.00121 0.00119 2.10684 A18 1.78858 -0.00063 0.00000 -0.01285 -0.01460 1.77398 A19 1.67960 0.00020 0.00000 -0.00075 0.00009 1.67969 A20 2.06551 0.00085 0.00000 0.02966 0.03044 2.09595 A21 2.08691 -0.00036 0.00000 -0.02849 -0.02857 2.05834 A22 1.98407 -0.00021 0.00000 -0.00949 -0.01009 1.97397 A23 1.23492 -0.00027 0.00000 -0.05503 -0.05537 1.17955 A24 2.07479 0.00017 0.00000 0.00525 0.00524 2.08003 A25 2.07646 -0.00031 0.00000 -0.00470 -0.00471 2.07175 A26 1.98369 0.00019 0.00000 0.00389 0.00388 1.98757 D1 0.30060 -0.00036 0.00000 0.04033 0.04061 0.34121 D2 2.84616 0.00068 0.00000 0.03419 0.03425 2.88040 D3 -1.61668 -0.00017 0.00000 0.06124 0.06227 -1.55441 D4 -1.66576 0.00034 0.00000 0.12284 0.12149 -1.54427 D5 3.08257 -0.00082 0.00000 0.03203 0.03230 3.11487 D6 -0.65506 0.00021 0.00000 0.02588 0.02593 -0.62913 D7 1.16530 -0.00063 0.00000 0.05293 0.05395 1.21925 D8 1.11622 -0.00012 0.00000 0.11454 0.11317 1.22939 D9 -2.86702 -0.00059 0.00000 -0.02229 -0.02231 -2.88933 D10 -0.32520 0.00042 0.00000 0.00153 0.00157 -0.32363 D11 0.63409 -0.00014 0.00000 -0.01469 -0.01473 0.61936 D12 -3.10727 0.00087 0.00000 0.00913 0.00915 -3.09813 D13 -0.91760 -0.00014 0.00000 -0.06970 -0.07013 -0.98774 D14 1.21489 -0.00063 0.00000 -0.10356 -0.10399 1.11090 D15 -3.06020 -0.00008 0.00000 -0.06533 -0.06563 -3.12583 D16 -0.92771 -0.00056 0.00000 -0.09918 -0.09949 -1.02720 D17 1.20873 -0.00011 0.00000 -0.07684 -0.07729 1.13144 D18 -2.94196 -0.00059 0.00000 -0.11070 -0.11115 -3.05311 D19 0.76312 0.00047 0.00000 0.07085 0.07088 0.83400 D20 -1.61368 -0.00004 0.00000 0.01640 0.01683 -1.59685 D21 0.29123 -0.00018 0.00000 0.05435 0.05422 0.34545 D22 2.84248 0.00027 0.00000 0.03634 0.03601 2.87849 D23 1.16969 -0.00002 0.00000 0.02831 0.02876 1.19845 D24 3.07460 -0.00017 0.00000 0.06626 0.06615 3.14075 D25 -0.65734 0.00028 0.00000 0.04825 0.04794 -0.60940 D26 -2.86851 -0.00033 0.00000 0.01204 0.01203 -2.85648 D27 -0.32014 -0.00018 0.00000 0.02136 0.02135 -0.29878 D28 0.63150 -0.00041 0.00000 -0.00118 -0.00117 0.63033 D29 -3.10331 -0.00026 0.00000 0.00814 0.00815 -3.09515 D30 -1.55636 0.00067 0.00000 0.00616 0.00447 -1.55189 D31 2.14224 0.00032 0.00000 0.03038 0.02875 2.17099 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.177326 0.001800 NO RMS Displacement 0.047016 0.001200 NO Predicted change in Energy=-4.223191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885298 -0.287404 -1.101014 2 1 0 1.094425 -1.298883 -1.401282 3 6 0 1.560226 0.235214 -0.005658 4 1 0 2.474356 -0.233571 0.314893 5 1 0 1.542833 1.299445 0.149939 6 6 0 -0.311682 0.288068 -1.505508 7 1 0 -0.430689 1.352476 -1.418544 8 1 0 -0.854952 -0.141385 -2.328883 9 6 0 -0.878902 0.274554 1.108376 10 1 0 -1.104553 1.270063 1.447480 11 6 0 0.320021 -0.302617 1.509185 12 1 0 0.841846 0.079437 2.370010 13 1 0 0.434938 -1.363817 1.383054 14 6 0 -1.562287 -0.207220 -0.000559 15 1 0 -1.558704 -1.262516 -0.200030 16 1 0 -2.465101 0.291142 -0.307951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075632 0.000000 3 C 1.388690 2.125603 0.000000 4 H 2.129036 2.446294 1.076172 0.000000 5 H 2.124929 3.059193 1.075686 1.801411 0.000000 6 C 1.388360 2.122832 2.399246 3.368675 2.683768 7 H 2.126465 3.058755 2.684820 3.736259 2.521456 8 H 2.134820 2.449555 3.372282 4.252333 3.737636 9 C 2.882639 3.559229 2.681784 3.483123 2.798893 10 H 3.588877 4.421588 3.206801 4.043793 2.948411 11 C 2.670751 3.172233 2.030301 2.464196 2.430930 12 H 3.490626 4.023208 2.486792 2.643212 2.628406 13 H 2.744464 2.862108 2.398269 2.564692 3.137031 14 C 2.684792 3.195602 3.153706 4.049036 3.454628 15 H 2.781324 2.912631 3.465356 4.193977 4.038025 16 H 3.491252 4.048923 4.037048 5.006145 4.158109 6 7 8 9 10 6 C 0.000000 7 H 1.074565 0.000000 8 H 1.075881 1.800094 0.000000 9 C 2.674754 2.783547 3.462417 0.000000 10 H 3.211402 2.945332 4.039234 1.075615 0.000000 11 C 3.136293 3.445939 4.017129 1.389674 2.122862 12 H 4.048925 4.194415 5.000749 2.142608 2.461122 13 H 3.410272 3.997062 4.115414 2.117991 3.051476 14 C 2.018464 2.392456 2.434287 1.388833 2.118656 15 H 2.379842 3.097640 2.506834 2.129939 3.055241 16 H 2.464014 2.549250 2.619891 2.126565 2.427121 11 12 13 14 15 11 C 0.000000 12 H 1.076702 0.000000 13 H 1.074830 1.795171 0.000000 14 C 2.414852 3.388455 2.690912 0.000000 15 H 2.715222 3.764118 2.547749 1.073988 0.000000 16 H 3.378082 4.260539 3.742808 1.076070 1.801958 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 -1.407610 0.114623 0.289645 2 1 0 -1.770126 0.139504 1.302042 3 6 0 -1.082961 -1.113446 -0.271524 4 1 0 -1.484296 -2.009603 0.168907 5 1 0 -0.957495 -1.175026 -1.338092 6 6 0 -0.871125 1.276324 -0.249039 7 1 0 -0.724929 1.335545 -1.311965 8 1 0 -1.090345 2.224241 0.210215 9 6 0 1.408824 -0.122014 -0.277196 10 1 0 1.810801 -0.162324 -1.274060 11 6 0 0.868333 -1.282623 0.263219 12 1 0 1.129384 -2.242446 -0.148945 13 1 0 0.696686 -1.311711 1.323856 14 6 0 1.080262 1.122832 0.243633 15 1 0 0.932674 1.224996 1.302515 16 1 0 1.483302 2.002651 -0.226901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6015208 4.0211050 2.4734176 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 231.7444287623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997686 0.001005 -0.001775 0.067953 Ang= 7.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618968269 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.001991050 0.001667132 0.000755529 2 1 0.000591113 0.000283325 -0.000184661 3 6 0.002657666 -0.001509735 0.000236427 4 1 -0.000251701 -0.000154396 0.000617883 5 1 -0.001296915 -0.001295380 0.001547556 6 6 -0.003064264 0.000128280 -0.002085834 7 1 0.000390344 -0.000152650 -0.000063932 8 1 0.001101386 -0.000002730 -0.000845057 9 6 0.000808635 0.001481910 0.001965056 10 1 0.000243671 0.000282970 0.000173470 11 6 -0.000795347 -0.002551079 -0.000490382 12 1 -0.000510749 0.002325792 -0.001618199 13 1 0.000913569 0.000106563 -0.000238536 14 6 0.001244072 -0.000226715 0.000037947 15 1 -0.000154398 -0.000222135 0.000651161 16 1 0.000113969 -0.000161154 -0.000458425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003064264 RMS 0.001164266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005411857 RMS 0.001269125 Search for a saddle point. Step number 18 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18369 0.00518 0.00645 0.01527 0.01897 Eigenvalues --- 0.02632 0.02950 0.03326 0.03656 0.04372 Eigenvalues --- 0.05162 0.05813 0.06802 0.06858 0.07513 Eigenvalues --- 0.09451 0.11057 0.12550 0.13174 0.13439 Eigenvalues --- 0.13692 0.15176 0.15574 0.16570 0.19931 Eigenvalues --- 0.30719 0.31418 0.36375 0.38704 0.39069 Eigenvalues --- 0.39617 0.39675 0.39904 0.40305 0.40396 Eigenvalues --- 0.40499 0.40659 0.48386 0.49630 0.54447 Eigenvalues --- 0.68418 1.57945 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 0.38334 -0.30048 0.28638 -0.23945 0.23294 D27 D23 D28 R13 R2 1 -0.20165 -0.19000 0.18352 0.17983 -0.17113 RFO step: Lambda0=1.395779335D-06 Lambda=-6.82249309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02110631 RMS(Int)= 0.00043587 Iteration 2 RMS(Cart)= 0.00047433 RMS(Int)= 0.00016980 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00010 0.00000 0.00034 0.00034 2.03299 R2 2.62424 0.00263 0.00000 -0.00037 -0.00037 2.62388 R3 2.62362 0.00222 0.00000 0.00289 0.00289 2.62652 R4 2.03367 0.00004 0.00000 -0.00046 -0.00046 2.03321 R5 2.03275 -0.00057 0.00000 -0.00303 -0.00283 2.02992 R6 3.83671 0.00017 0.00000 -0.01342 -0.01329 3.82342 R7 4.69936 0.00062 0.00000 -0.06625 -0.06635 4.63300 R8 4.96697 -0.00190 0.00000 -0.16985 -0.17002 4.79695 R9 2.03063 -0.00020 0.00000 -0.00040 -0.00040 2.03023 R10 2.03312 0.00009 0.00000 0.00017 0.00017 2.03329 R11 2.03262 0.00027 0.00000 0.00035 0.00035 2.03297 R12 2.62610 -0.00215 0.00000 -0.00210 -0.00210 2.62400 R13 2.62451 -0.00056 0.00000 0.00264 0.00264 2.62715 R14 2.03467 -0.00094 0.00000 -0.00219 -0.00199 2.03268 R15 2.03113 0.00002 0.00000 -0.00125 -0.00125 2.02988 R16 2.02954 0.00010 0.00000 0.00065 0.00065 2.03020 R17 2.03348 -0.00004 0.00000 0.00001 0.00001 2.03349 A1 2.07098 -0.00265 0.00000 -0.00733 -0.00736 2.06363 A2 2.06697 -0.00220 0.00000 -0.00300 -0.00302 2.06396 A3 2.08614 0.00541 0.00000 0.01426 0.01424 2.10038 A4 2.07584 0.00002 0.00000 0.00295 0.00275 2.07859 A5 2.06982 -0.00101 0.00000 0.00628 0.00625 2.07607 A6 1.76393 0.00302 0.00000 0.00996 0.01018 1.77411 A7 2.20130 0.00270 0.00000 0.01972 0.01932 2.22062 A8 1.98408 0.00063 0.00000 0.00396 0.00383 1.98791 A9 1.75304 -0.00163 0.00000 0.00394 0.00363 1.75667 A10 1.50429 -0.00085 0.00000 0.01210 0.01216 1.51645 A11 1.71558 -0.00092 0.00000 -0.03810 -0.03792 1.67766 A12 2.07428 -0.00016 0.00000 -0.00136 -0.00139 2.07289 A13 2.08617 -0.00126 0.00000 -0.00801 -0.00805 2.07813 A14 1.98385 0.00058 0.00000 0.00228 0.00224 1.98609 A15 2.06515 0.00098 0.00000 -0.00137 -0.00137 2.06377 A16 2.05959 0.00182 0.00000 0.00257 0.00255 2.06214 A17 2.10684 -0.00299 0.00000 -0.00369 -0.00370 2.10314 A18 1.77398 -0.00041 0.00000 0.00010 -0.00058 1.77339 A19 1.67969 -0.00021 0.00000 0.00528 0.00551 1.68520 A20 2.09595 -0.00175 0.00000 -0.01398 -0.01413 2.08181 A21 2.05834 0.00089 0.00000 0.01504 0.01502 2.07336 A22 1.97397 0.00094 0.00000 0.01563 0.01538 1.98935 A23 1.17955 0.00002 0.00000 0.03798 0.03793 1.21748 A24 2.08003 -0.00098 0.00000 -0.00420 -0.00420 2.07583 A25 2.07175 0.00087 0.00000 0.00469 0.00469 2.07645 A26 1.98757 -0.00002 0.00000 -0.00093 -0.00092 1.98665 D1 0.34121 -0.00004 0.00000 -0.02093 -0.02084 0.32037 D2 2.88040 -0.00046 0.00000 0.00373 0.00373 2.88413 D3 -1.55441 -0.00004 0.00000 -0.03331 -0.03303 -1.58744 D4 -1.54427 -0.00101 0.00000 -0.05784 -0.05819 -1.60245 D5 3.11487 0.00116 0.00000 -0.00983 -0.00975 3.10511 D6 -0.62913 0.00074 0.00000 0.01483 0.01482 -0.61431 D7 1.21925 0.00116 0.00000 -0.02221 -0.02194 1.19731 D8 1.22939 0.00019 0.00000 -0.04674 -0.04710 1.18229 D9 -2.88933 0.00084 0.00000 0.02037 0.02038 -2.86895 D10 -0.32363 -0.00054 0.00000 0.00775 0.00777 -0.31586 D11 0.61936 -0.00025 0.00000 0.01022 0.01019 0.62956 D12 -3.09813 -0.00164 0.00000 -0.00241 -0.00241 -3.10054 D13 -0.98774 0.00005 0.00000 0.01933 0.01922 -0.96852 D14 1.11090 0.00082 0.00000 0.03675 0.03656 1.14746 D15 -3.12583 -0.00044 0.00000 0.01136 0.01139 -3.11445 D16 -1.02720 0.00033 0.00000 0.02878 0.02873 -0.99847 D17 1.13144 -0.00044 0.00000 0.01675 0.01673 1.14817 D18 -3.05311 0.00033 0.00000 0.03417 0.03407 -3.01904 D19 0.83400 -0.00090 0.00000 -0.01576 -0.01539 0.81861 D20 -1.59685 0.00035 0.00000 0.01157 0.01150 -1.58535 D21 0.34545 0.00006 0.00000 -0.03484 -0.03474 0.31071 D22 2.87849 0.00054 0.00000 0.00015 0.00011 2.87860 D23 1.19845 0.00015 0.00000 0.00405 0.00398 1.20243 D24 3.14075 -0.00014 0.00000 -0.04237 -0.04226 3.09849 D25 -0.60940 0.00034 0.00000 -0.00738 -0.00741 -0.61680 D26 -2.85648 0.00027 0.00000 -0.01487 -0.01487 -2.87135 D27 -0.29878 0.00004 0.00000 -0.01595 -0.01595 -0.31474 D28 0.63033 0.00063 0.00000 -0.00661 -0.00660 0.62373 D29 -3.09515 0.00039 0.00000 -0.00769 -0.00769 -3.10284 D30 -1.55189 0.00062 0.00000 0.02751 0.02706 -1.52483 D31 2.17099 0.00011 0.00000 -0.00635 -0.00671 2.16428 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.080475 0.001800 NO RMS Displacement 0.021141 0.001200 NO Predicted change in Energy=-3.594602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879262 -0.278495 -1.103936 2 1 0 1.099663 -1.280479 -1.427698 3 6 0 1.557973 0.219305 0.000358 4 1 0 2.468129 -0.260484 0.315068 5 1 0 1.534069 1.275895 0.192524 6 6 0 -0.321338 0.294127 -1.507002 7 1 0 -0.444392 1.357264 -1.413033 8 1 0 -0.849297 -0.131849 -2.342175 9 6 0 -0.876425 0.277365 1.106089 10 1 0 -1.091531 1.279992 1.431384 11 6 0 0.318115 -0.302988 1.511510 12 1 0 0.850999 0.117932 2.345704 13 1 0 0.438751 -1.365282 1.407511 14 6 0 -1.559966 -0.214146 -0.000224 15 1 0 -1.552369 -1.271880 -0.188196 16 1 0 -2.464570 0.276709 -0.314376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.388495 2.121025 0.000000 4 H 2.130351 2.439328 1.075929 0.000000 5 H 2.127372 3.057594 1.074189 1.802206 0.000000 6 C 1.389892 2.122479 2.410299 3.377670 2.700888 7 H 2.126808 3.056471 2.702238 3.753161 2.549264 8 H 2.131351 2.440095 3.377235 4.252388 3.753249 9 C 2.876739 3.570977 2.674379 3.478654 2.764443 10 H 3.569420 4.419468 3.192611 4.036138 2.903199 11 C 2.675078 3.194566 2.023268 2.460861 2.389798 12 H 3.472460 4.031867 2.451681 2.623317 2.538434 13 H 2.771736 2.912457 2.396591 2.555852 3.106723 14 C 2.678088 3.201309 3.147923 4.040681 3.439539 15 H 2.781766 2.927408 3.454477 4.176194 4.020225 16 H 3.480355 4.045748 4.035245 5.001629 4.152642 6 7 8 9 10 6 C 0.000000 7 H 1.074352 0.000000 8 H 1.075969 1.801308 0.000000 9 C 2.671450 2.774673 3.472566 0.000000 10 H 3.193625 2.918128 4.036300 1.075802 0.000000 11 C 3.142747 3.448305 4.030264 1.388561 2.121167 12 H 4.030976 4.164384 4.992956 2.132149 2.441268 13 H 3.438860 4.018416 4.152176 2.125754 3.056110 14 C 2.015669 2.389532 2.448787 1.390230 2.121646 15 H 2.388947 3.104874 2.536456 2.128904 3.057362 16 H 2.452775 2.540821 2.624499 2.130710 2.437108 11 12 13 14 15 11 C 0.000000 12 H 1.075648 0.000000 13 H 1.074168 1.802797 0.000000 14 C 2.412555 3.380297 2.702166 0.000000 15 H 2.706744 3.758777 2.553343 1.074334 0.000000 16 H 3.378350 4.253732 3.753705 1.076075 1.801710 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 -1.411724 0.040039 0.278609 2 1 0 -1.801536 0.049184 1.281272 3 6 0 -1.013228 -1.176012 -0.260224 4 1 0 -1.365759 -2.087928 0.188948 5 1 0 -0.851105 -1.247107 -1.319726 6 6 0 -0.937551 1.233090 -0.253920 7 1 0 -0.785624 1.301311 -1.315286 8 1 0 -1.229433 2.162249 0.203441 9 6 0 1.409245 -0.043063 -0.278937 10 1 0 1.796783 -0.057205 -1.282414 11 6 0 0.940797 -1.233302 0.261424 12 1 0 1.228733 -2.165736 -0.190989 13 1 0 0.782818 -1.293143 1.322225 14 6 0 1.012359 1.178180 0.253778 15 1 0 0.864020 1.258898 1.314756 16 1 0 1.361710 2.085888 -0.206609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915851 4.0398913 2.4753341 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 231.8448407538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.000454 0.000848 -0.027995 Ang= -3.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619308388 A.U. after 12 cycles NFock= 12 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 0.000400035 0.000205934 0.000499005 2 1 0.000114712 0.000076383 -0.000105830 3 6 0.000273766 -0.000327042 -0.001096088 4 1 -0.000094820 -0.000074856 0.000179496 5 1 0.000276057 -0.000016598 -0.000287749 6 6 -0.001309833 -0.000013164 0.000111938 7 1 0.000020630 -0.000015727 -0.000152423 8 1 0.000329301 0.000103769 -0.000315601 9 6 0.000153119 -0.000434738 0.001054925 10 1 0.000018156 0.000021437 0.000052767 11 6 -0.000921302 0.000198466 -0.000062968 12 1 -0.000412926 -0.000029651 0.000433825 13 1 0.000298031 0.000040143 0.000111119 14 6 0.000981285 0.000403929 -0.000869368 15 1 -0.000098114 -0.000019861 0.000313244 16 1 -0.000028098 -0.000118423 0.000133709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309833 RMS 0.000426914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144734 RMS 0.000321217 Search for a saddle point. Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18990 0.00520 0.01245 0.01560 0.01919 Eigenvalues --- 0.02801 0.03054 0.03339 0.03697 0.04250 Eigenvalues --- 0.05143 0.05857 0.06827 0.06893 0.07563 Eigenvalues --- 0.09578 0.11076 0.12570 0.13170 0.13625 Eigenvalues --- 0.13673 0.15140 0.15567 0.16563 0.19860 Eigenvalues --- 0.31027 0.31651 0.36523 0.38723 0.39120 Eigenvalues --- 0.39621 0.39680 0.39915 0.40319 0.40405 Eigenvalues --- 0.40502 0.40785 0.48359 0.49622 0.54450 Eigenvalues --- 0.68733 1.58756 Eigenvectors required to have negative eigenvalues: R6 D24 R7 R12 R3 1 -0.38193 0.30625 -0.25236 0.24101 -0.23620 D27 D28 R13 D30 D11 1 0.20052 -0.18994 -0.18305 -0.18014 -0.17698 RFO step: Lambda0=1.189232747D-05 Lambda=-4.01209900D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655286 RMS(Int)= 0.00003290 Iteration 2 RMS(Cart)= 0.00005706 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00002 0.00000 0.00009 0.00009 2.03308 R2 2.62388 0.00006 0.00000 0.00136 0.00136 2.62523 R3 2.62652 0.00096 0.00000 -0.00098 -0.00098 2.62553 R4 2.03321 0.00001 0.00000 0.00013 0.00013 2.03334 R5 2.02992 -0.00019 0.00000 0.00007 0.00008 2.03000 R6 3.82342 0.00007 0.00000 -0.00544 -0.00544 3.81798 R7 4.63300 0.00056 0.00000 0.00966 0.00964 4.64265 R8 4.79695 0.00036 0.00000 0.01198 0.01200 4.80895 R9 2.03023 -0.00003 0.00000 -0.00021 -0.00021 2.03002 R10 2.03329 0.00004 0.00000 0.00008 0.00008 2.03337 R11 2.03297 0.00003 0.00000 0.00008 0.00008 2.03305 R12 2.62400 -0.00114 0.00000 0.00135 0.00135 2.62535 R13 2.62715 -0.00018 0.00000 -0.00178 -0.00178 2.62537 R14 2.03268 -0.00041 0.00000 0.00055 0.00056 2.03324 R15 2.02988 -0.00002 0.00000 0.00015 0.00015 2.03003 R16 2.03020 -0.00004 0.00000 -0.00019 -0.00019 2.03001 R17 2.03349 -0.00007 0.00000 -0.00018 -0.00018 2.03331 A1 2.06363 -0.00036 0.00000 -0.00048 -0.00048 2.06315 A2 2.06396 -0.00045 0.00000 -0.00125 -0.00125 2.06270 A3 2.10038 0.00089 0.00000 0.00257 0.00257 2.10294 A4 2.07859 0.00004 0.00000 -0.00142 -0.00143 2.07716 A5 2.07607 -0.00001 0.00000 -0.00110 -0.00112 2.07495 A6 1.77411 0.00029 0.00000 0.00370 0.00372 1.77784 A7 2.22062 0.00009 0.00000 0.00196 0.00194 2.22256 A8 1.98791 -0.00003 0.00000 -0.00162 -0.00164 1.98627 A9 1.75667 -0.00021 0.00000 -0.00139 -0.00139 1.75527 A10 1.51645 -0.00005 0.00000 0.00338 0.00338 1.51983 A11 1.67766 -0.00009 0.00000 0.00519 0.00517 1.68283 A12 2.07289 0.00009 0.00000 0.00216 0.00216 2.07506 A13 2.07813 -0.00039 0.00000 -0.00095 -0.00096 2.07717 A14 1.98609 0.00001 0.00000 0.00040 0.00040 1.98648 A15 2.06377 0.00040 0.00000 -0.00094 -0.00094 2.06283 A16 2.06214 0.00041 0.00000 0.00067 0.00067 2.06281 A17 2.10314 -0.00095 0.00000 -0.00001 -0.00001 2.10313 A18 1.77339 -0.00047 0.00000 0.00435 0.00435 1.77775 A19 1.68520 -0.00016 0.00000 -0.00197 -0.00196 1.68324 A20 2.08181 -0.00013 0.00000 -0.00447 -0.00452 2.07729 A21 2.07336 0.00025 0.00000 0.00136 0.00134 2.07471 A22 1.98935 -0.00001 0.00000 -0.00296 -0.00297 1.98638 A23 1.21748 -0.00024 0.00000 -0.00339 -0.00342 1.21406 A24 2.07583 -0.00034 0.00000 -0.00152 -0.00152 2.07431 A25 2.07645 0.00003 0.00000 0.00033 0.00033 2.07678 A26 1.98665 0.00008 0.00000 0.00010 0.00010 1.98674 D1 0.32037 -0.00014 0.00000 -0.00508 -0.00509 0.31528 D2 2.88413 -0.00015 0.00000 -0.01336 -0.01336 2.87077 D3 -1.58744 -0.00009 0.00000 -0.00525 -0.00526 -1.59269 D4 -1.60245 -0.00017 0.00000 -0.01051 -0.01051 -1.61296 D5 3.10511 -0.00003 0.00000 -0.00274 -0.00274 3.10237 D6 -0.61431 -0.00004 0.00000 -0.01102 -0.01101 -0.62533 D7 1.19731 0.00002 0.00000 -0.00291 -0.00292 1.19439 D8 1.18229 -0.00006 0.00000 -0.00817 -0.00816 1.17413 D9 -2.86895 0.00020 0.00000 -0.00238 -0.00238 -2.87133 D10 -0.31586 -0.00031 0.00000 0.00069 0.00069 -0.31517 D11 0.62956 0.00007 0.00000 -0.00487 -0.00487 0.62468 D12 -3.10054 -0.00044 0.00000 -0.00181 -0.00181 -3.10235 D13 -0.96852 0.00002 0.00000 0.00954 0.00955 -0.95897 D14 1.14746 0.00012 0.00000 0.01149 0.01148 1.15894 D15 -3.11445 -0.00004 0.00000 0.01027 0.01028 -3.10417 D16 -0.99847 0.00005 0.00000 0.01222 0.01221 -0.98626 D17 1.14817 0.00006 0.00000 0.01090 0.01093 1.15909 D18 -3.01904 0.00015 0.00000 0.01285 0.01286 -3.00618 D19 0.81861 -0.00022 0.00000 -0.01256 -0.01253 0.80608 D20 -1.58535 -0.00025 0.00000 -0.00698 -0.00697 -1.59232 D21 0.31071 -0.00007 0.00000 0.00457 0.00456 0.31527 D22 2.87860 0.00014 0.00000 -0.00780 -0.00780 2.87080 D23 1.20243 -0.00059 0.00000 -0.00772 -0.00771 1.19472 D24 3.09849 -0.00041 0.00000 0.00383 0.00382 3.10231 D25 -0.61680 -0.00020 0.00000 -0.00854 -0.00854 -0.62534 D26 -2.87135 0.00008 0.00000 0.00054 0.00054 -2.87081 D27 -0.31474 -0.00034 0.00000 -0.00142 -0.00142 -0.31616 D28 0.62373 0.00042 0.00000 0.00160 0.00160 0.62533 D29 -3.10284 0.00001 0.00000 -0.00037 -0.00037 -3.10321 D30 -1.52483 0.00024 0.00000 -0.01285 -0.01283 -1.53766 D31 2.16428 -0.00004 0.00000 -0.00244 -0.00246 2.16182 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.021464 0.001800 NO RMS Displacement 0.006564 0.001200 NO Predicted change in Energy=-1.415798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877271 -0.277531 -1.105956 2 1 0 1.096136 -1.278689 -1.433443 3 6 0 1.557775 0.214981 0.000507 4 1 0 2.464669 -0.271543 0.314528 5 1 0 1.545427 1.272487 0.188915 6 6 0 -0.320929 0.297961 -1.510287 7 1 0 -0.445812 1.360344 -1.411598 8 1 0 -0.846598 -0.125350 -2.348312 9 6 0 -0.878820 0.276711 1.107185 10 1 0 -1.098028 1.278049 1.433848 11 6 0 0.319338 -0.298238 1.512078 12 1 0 0.844821 0.125591 2.349866 13 1 0 0.443898 -1.360766 1.414483 14 6 0 -1.559216 -0.216460 0.000857 15 1 0 -1.546359 -1.274158 -0.186456 16 1 0 -2.466501 0.269597 -0.312705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389214 2.121409 0.000000 4 H 2.130174 2.437751 1.075998 0.000000 5 H 2.127364 3.056536 1.074230 1.801336 0.000000 6 C 1.389373 2.121275 2.412242 3.378437 2.705600 7 H 2.127581 3.056564 2.705598 3.756789 2.556247 8 H 2.130336 2.437497 3.378429 4.251656 3.756761 9 C 2.879068 3.574146 2.676854 3.479627 2.777007 10 H 3.573827 4.424096 3.199667 4.043132 2.921942 11 C 2.676905 3.200124 2.020388 2.457088 2.391910 12 H 3.479406 4.043339 2.456783 2.631392 2.544785 13 H 2.777377 2.922813 2.392286 2.545550 3.106349 14 C 2.676796 3.199445 3.146709 4.036468 3.448353 15 H 2.777180 2.921948 3.447918 4.164680 4.023114 16 H 3.479857 4.042973 4.036816 5.000269 4.165691 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.076014 1.801485 0.000000 9 C 2.676351 2.775973 3.478959 0.000000 10 H 3.198810 2.920398 4.041965 1.075842 0.000000 11 C 3.146439 3.447351 4.036323 1.389276 2.121255 12 H 4.036021 4.164008 4.999674 2.130265 2.437603 13 H 3.448277 4.022780 4.165364 2.127286 3.056346 14 C 2.020282 2.391863 2.456567 1.389287 2.121253 15 H 2.392857 3.106892 2.546183 2.127043 3.056165 16 H 2.457333 2.545678 2.631305 2.129993 2.437241 11 12 13 14 15 11 C 0.000000 12 H 1.075942 0.000000 13 H 1.074247 1.801370 0.000000 14 C 2.412352 3.378496 2.705595 0.000000 15 H 2.705229 3.756323 2.555705 1.074234 0.000000 16 H 3.378338 4.251456 3.756552 1.075982 1.801605 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 -1.412619 0.003150 0.277660 2 1 0 -1.804691 0.004538 1.279532 3 6 0 -0.979805 -1.204035 -0.256466 4 1 0 -1.305442 -2.122873 0.199022 5 1 0 -0.825719 -1.276678 -1.317103 6 6 0 -0.974158 1.208200 -0.257093 7 1 0 -0.819128 1.279560 -1.317690 8 1 0 -1.295508 2.128771 0.197978 9 6 0 1.412372 -0.002959 -0.277699 10 1 0 1.804018 -0.003558 -1.279722 11 6 0 0.974373 -1.208312 0.256501 12 1 0 1.295656 -2.128571 -0.199077 13 1 0 0.820397 -1.280113 1.317228 14 6 0 0.979595 1.204034 0.257080 15 1 0 0.826040 1.275586 1.317872 16 1 0 1.305834 2.122872 -0.197940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907808 4.0339015 2.4717729 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 231.7621899159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000218 0.000090 -0.013820 Ang= -1.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322291 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000105401 0.000062173 -0.000042148 2 1 0.000012262 0.000009807 0.000024521 3 6 0.000064824 0.000001829 0.000018087 4 1 -0.000002931 -0.000013815 -0.000008923 5 1 -0.000017559 0.000011058 -0.000025425 6 6 -0.000076855 -0.000093898 0.000027385 7 1 0.000045170 -0.000001146 -0.000020027 8 1 0.000044262 0.000017837 -0.000017358 9 6 0.000066673 0.000009801 0.000059398 10 1 0.000002207 0.000009877 0.000001376 11 6 -0.000048008 -0.000040117 -0.000011074 12 1 -0.000010859 0.000025392 0.000040475 13 1 0.000002929 0.000001312 -0.000017831 14 6 0.000022655 0.000007459 0.000086631 15 1 -0.000000407 0.000001699 -0.000068981 16 1 0.000001037 -0.000009267 -0.000046104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105401 RMS 0.000039256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126116 RMS 0.000035501 Search for a saddle point. Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19063 0.00547 0.01099 0.01491 0.01887 Eigenvalues --- 0.02247 0.03043 0.03319 0.03806 0.04283 Eigenvalues --- 0.05449 0.05761 0.06573 0.06865 0.07580 Eigenvalues --- 0.09587 0.11062 0.12623 0.13149 0.13621 Eigenvalues --- 0.13704 0.14887 0.15480 0.16177 0.19739 Eigenvalues --- 0.31044 0.31723 0.36509 0.38714 0.39101 Eigenvalues --- 0.39623 0.39677 0.39907 0.40312 0.40404 Eigenvalues --- 0.40499 0.40731 0.48365 0.49467 0.54461 Eigenvalues --- 0.69009 1.55534 Eigenvectors required to have negative eigenvalues: R6 D24 R3 R12 D27 1 0.34652 -0.28002 0.24298 -0.24223 -0.23555 D11 R7 D28 D9 R13 1 0.22785 0.22094 0.21680 0.19576 0.19254 RFO step: Lambda0=1.904344069D-08 Lambda=-4.78902855D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042671 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62523 0.00006 0.00000 0.00016 0.00016 2.62540 R3 2.62553 -0.00004 0.00000 -0.00023 -0.00023 2.62530 R4 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R5 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R6 3.81798 -0.00005 0.00000 -0.00031 -0.00031 3.81767 R7 4.64265 0.00004 0.00000 0.00059 0.00059 4.64323 R8 4.80895 0.00003 0.00000 0.00154 0.00154 4.81049 R9 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.03337 -0.00002 0.00000 -0.00006 -0.00006 2.03331 R11 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R12 2.62535 -0.00008 0.00000 0.00003 0.00003 2.62538 R13 2.62537 0.00001 0.00000 -0.00003 -0.00003 2.62534 R14 2.03324 0.00000 0.00000 0.00008 0.00008 2.03331 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03001 0.00001 0.00000 0.00002 0.00002 2.03002 R17 2.03331 0.00001 0.00000 0.00004 0.00004 2.03335 A1 2.06315 -0.00008 0.00000 -0.00033 -0.00033 2.06282 A2 2.06270 -0.00004 0.00000 0.00017 0.00017 2.06287 A3 2.10294 0.00013 0.00000 0.00015 0.00015 2.10309 A4 2.07716 -0.00002 0.00000 -0.00014 -0.00014 2.07702 A5 2.07495 0.00001 0.00000 -0.00008 -0.00008 2.07487 A6 1.77784 -0.00001 0.00000 0.00001 0.00001 1.77784 A7 2.22256 -0.00002 0.00000 -0.00007 -0.00007 2.22248 A8 1.98627 0.00001 0.00000 0.00005 0.00005 1.98632 A9 1.75527 0.00000 0.00000 -0.00008 -0.00008 1.75519 A10 1.51983 0.00001 0.00000 -0.00008 -0.00008 1.51975 A11 1.68283 0.00000 0.00000 0.00040 0.00040 1.68323 A12 2.07506 -0.00005 0.00000 -0.00058 -0.00058 2.07448 A13 2.07717 -0.00002 0.00000 -0.00019 -0.00019 2.07698 A14 1.98648 0.00002 0.00000 0.00011 0.00011 1.98659 A15 2.06283 0.00002 0.00000 0.00008 0.00008 2.06291 A16 2.06281 0.00001 0.00000 -0.00002 -0.00002 2.06279 A17 2.10313 -0.00005 0.00000 -0.00006 -0.00006 2.10307 A18 1.77775 -0.00006 0.00000 0.00000 0.00000 1.77775 A19 1.68324 -0.00002 0.00000 -0.00015 -0.00015 1.68308 A20 2.07729 -0.00002 0.00000 -0.00020 -0.00020 2.07710 A21 2.07471 0.00003 0.00000 0.00008 0.00008 2.07479 A22 1.98638 0.00001 0.00000 -0.00007 -0.00007 1.98632 A23 1.21406 -0.00004 0.00000 -0.00049 -0.00049 1.21357 A24 2.07431 0.00007 0.00000 0.00076 0.00076 2.07508 A25 2.07678 0.00004 0.00000 0.00041 0.00041 2.07719 A26 1.98674 -0.00005 0.00000 -0.00036 -0.00036 1.98639 D1 0.31528 -0.00001 0.00000 -0.00001 -0.00001 0.31527 D2 2.87077 0.00000 0.00000 -0.00032 -0.00032 2.87046 D3 -1.59269 0.00000 0.00000 0.00014 0.00014 -1.59255 D4 -1.61296 0.00000 0.00000 0.00032 0.00032 -1.61264 D5 3.10237 0.00000 0.00000 -0.00002 -0.00002 3.10235 D6 -0.62533 0.00001 0.00000 -0.00032 -0.00032 -0.62565 D7 1.19439 0.00001 0.00000 0.00013 0.00013 1.19453 D8 1.17413 0.00001 0.00000 0.00031 0.00031 1.17444 D9 -2.87133 0.00004 0.00000 0.00071 0.00071 -2.87062 D10 -0.31517 -0.00004 0.00000 -0.00046 -0.00046 -0.31563 D11 0.62468 0.00004 0.00000 0.00081 0.00081 0.62549 D12 -3.10235 -0.00004 0.00000 -0.00035 -0.00035 -3.10270 D13 -0.95897 -0.00003 0.00000 -0.00034 -0.00034 -0.95931 D14 1.15894 -0.00002 0.00000 -0.00031 -0.00031 1.15863 D15 -3.10417 -0.00001 0.00000 -0.00016 -0.00016 -3.10433 D16 -0.98626 0.00000 0.00000 -0.00013 -0.00013 -0.98639 D17 1.15909 -0.00002 0.00000 -0.00030 -0.00030 1.15880 D18 -3.00618 -0.00001 0.00000 -0.00026 -0.00026 -3.00644 D19 0.80608 -0.00002 0.00000 -0.00006 -0.00006 0.80602 D20 -1.59232 -0.00003 0.00000 0.00008 0.00008 -1.59224 D21 0.31527 -0.00002 0.00000 0.00060 0.00060 0.31587 D22 2.87080 0.00002 0.00000 0.00023 0.00023 2.87104 D23 1.19472 -0.00007 0.00000 0.00005 0.00005 1.19477 D24 3.10231 -0.00006 0.00000 0.00058 0.00058 3.10289 D25 -0.62534 -0.00002 0.00000 0.00021 0.00021 -0.62513 D26 -2.87081 -0.00006 0.00000 -0.00068 -0.00068 -2.87150 D27 -0.31616 0.00002 0.00000 0.00069 0.00069 -0.31547 D28 0.62533 -0.00003 0.00000 -0.00068 -0.00068 0.62465 D29 -3.10321 0.00005 0.00000 0.00070 0.00070 -3.10251 D30 -1.53766 0.00005 0.00000 -0.00025 -0.00025 -1.53791 D31 2.16182 0.00000 0.00000 0.00005 0.00005 2.16188 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-2.299147D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R8 R(5,12) 2.5448 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R13 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2097 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.1842 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4898 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0127 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8859 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8626 -DE/DX = 0.0 ! ! A7 A(1,3,12) 127.3432 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8049 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5698 -DE/DX = 0.0 ! ! A10 A(4,3,12) 87.08 -DE/DX = 0.0 ! ! A11 A(5,3,11) 96.4191 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8919 -DE/DX = 0.0 ! ! A13 A(1,6,8) 119.0132 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1915 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1904 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5006 -DE/DX = 0.0 ! ! A18 A(3,11,9) 101.8574 -DE/DX = -0.0001 ! ! A19 A(3,11,13) 96.4424 -DE/DX = 0.0 ! ! A20 A(9,11,12) 119.0202 -DE/DX = 0.0 ! ! A21 A(9,11,13) 118.8721 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.8114 -DE/DX = 0.0 ! ! A23 A(5,12,11) 69.5604 -DE/DX = 0.0 ! ! A24 A(9,14,15) 118.8495 -DE/DX = 0.0001 ! ! A25 A(9,14,16) 118.9908 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8321 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 18.0644 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4832 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2546 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.4157 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7527 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8285 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4337 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2726 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.5151 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -18.0579 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 35.7915 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -177.7513 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9448 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) 66.4026 -DE/DX = 0.0 ! ! D15 D(4,3,11,9) -177.856 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -56.5085 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 66.4112 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -172.2413 -DE/DX = 0.0 ! ! D19 D(11,5,12,3) 46.1849 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -91.2331 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 18.0637 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 164.4849 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 68.4526 -DE/DX = -0.0001 ! ! D24 D(14,9,11,12) 177.7494 -DE/DX = -0.0001 ! ! D25 D(14,9,11,13) -35.8294 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -164.4853 -DE/DX = -0.0001 ! ! D27 D(10,9,14,16) -18.1147 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 35.8287 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -177.8007 -DE/DX = 0.0 ! ! D30 D(9,11,12,5) -88.1013 -DE/DX = 0.0 ! ! D31 D(13,11,12,5) 123.8634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877271 -0.277531 -1.105956 2 1 0 1.096136 -1.278689 -1.433443 3 6 0 1.557775 0.214981 0.000507 4 1 0 2.464669 -0.271543 0.314528 5 1 0 1.545427 1.272487 0.188915 6 6 0 -0.320929 0.297961 -1.510287 7 1 0 -0.445812 1.360344 -1.411598 8 1 0 -0.846598 -0.125350 -2.348312 9 6 0 -0.878820 0.276711 1.107185 10 1 0 -1.098028 1.278049 1.433848 11 6 0 0.319338 -0.298238 1.512078 12 1 0 0.844821 0.125591 2.349866 13 1 0 0.443898 -1.360766 1.414483 14 6 0 -1.559216 -0.216460 0.000857 15 1 0 -1.546359 -1.274158 -0.186456 16 1 0 -2.466501 0.269597 -0.312705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389214 2.121409 0.000000 4 H 2.130174 2.437751 1.075998 0.000000 5 H 2.127364 3.056536 1.074230 1.801336 0.000000 6 C 1.389373 2.121275 2.412242 3.378437 2.705600 7 H 2.127581 3.056564 2.705598 3.756789 2.556247 8 H 2.130336 2.437497 3.378429 4.251656 3.756761 9 C 2.879068 3.574146 2.676854 3.479627 2.777007 10 H 3.573827 4.424096 3.199667 4.043132 2.921942 11 C 2.676905 3.200124 2.020388 2.457088 2.391910 12 H 3.479406 4.043339 2.456783 2.631392 2.544785 13 H 2.777377 2.922813 2.392286 2.545550 3.106349 14 C 2.676796 3.199445 3.146709 4.036468 3.448353 15 H 2.777180 2.921948 3.447918 4.164680 4.023114 16 H 3.479857 4.042973 4.036816 5.000269 4.165691 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.076014 1.801485 0.000000 9 C 2.676351 2.775973 3.478959 0.000000 10 H 3.198810 2.920398 4.041965 1.075842 0.000000 11 C 3.146439 3.447351 4.036323 1.389276 2.121255 12 H 4.036021 4.164008 4.999674 2.130265 2.437603 13 H 3.448277 4.022780 4.165364 2.127286 3.056346 14 C 2.020282 2.391863 2.456567 1.389287 2.121253 15 H 2.392857 3.106892 2.546183 2.127043 3.056165 16 H 2.457333 2.545678 2.631305 2.129993 2.437241 11 12 13 14 15 11 C 0.000000 12 H 1.075942 0.000000 13 H 1.074247 1.801370 0.000000 14 C 2.412352 3.378496 2.705595 0.000000 15 H 2.705229 3.756323 2.555705 1.074234 0.000000 16 H 3.378338 4.251456 3.756552 1.075982 1.801605 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 -1.412619 0.003150 0.277660 2 1 0 -1.804691 0.004538 1.279532 3 6 0 -0.979805 -1.204035 -0.256466 4 1 0 -1.305442 -2.122873 0.199022 5 1 0 -0.825719 -1.276678 -1.317103 6 6 0 -0.974158 1.208200 -0.257093 7 1 0 -0.819128 1.279560 -1.317690 8 1 0 -1.295508 2.128771 0.197978 9 6 0 1.412372 -0.002959 -0.277699 10 1 0 1.804018 -0.003558 -1.279722 11 6 0 0.974373 -1.208312 0.256501 12 1 0 1.295656 -2.128571 -0.199077 13 1 0 0.820397 -1.280113 1.317228 14 6 0 0.979595 1.204034 0.257080 15 1 0 0.826040 1.275586 1.317872 16 1 0 1.305834 2.122872 -0.197940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907808 4.0339015 2.4717729 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12130 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40630 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48854 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95847 2.00059 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303685 0.407696 0.438506 -0.044475 -0.049709 0.438440 2 H 0.407696 0.468666 -0.042343 -0.002378 0.002272 -0.042375 3 C 0.438506 -0.042343 5.373125 0.387636 0.397096 -0.112892 4 H -0.044475 -0.002378 0.387636 0.471787 -0.024095 0.003387 5 H -0.049709 0.002272 0.397096 -0.024095 0.474384 0.000552 6 C 0.438440 -0.042375 -0.112892 0.003387 0.000552 5.373124 7 H -0.049687 0.002272 0.000562 -0.000042 0.001853 0.397077 8 H -0.044462 -0.002375 0.003385 -0.000062 -0.000042 0.387623 9 C -0.052660 0.000009 -0.055795 0.001084 -0.006392 -0.055872 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055809 0.000218 0.093218 -0.010545 -0.021026 -0.018465 12 H 0.001084 -0.000016 -0.010559 -0.000292 -0.000565 0.000187 13 H -0.006382 0.000396 -0.020993 -0.000564 0.000959 0.000460 14 C -0.055809 0.000215 -0.018446 0.000187 0.000460 0.093417 15 H -0.006379 0.000397 0.000461 -0.000011 -0.000005 -0.020975 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010556 7 8 9 10 11 12 1 C -0.049687 -0.044462 -0.052660 0.000010 -0.055809 0.001084 2 H 0.002272 -0.002375 0.000009 0.000004 0.000218 -0.000016 3 C 0.000562 0.003385 -0.055795 0.000218 0.093218 -0.010559 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010545 -0.000292 5 H 0.001853 -0.000042 -0.006392 0.000397 -0.021026 -0.000565 6 C 0.397077 0.387623 -0.055872 0.000215 -0.018465 0.000187 7 H 0.474373 -0.024073 -0.006402 0.000399 0.000461 -0.000011 8 H -0.024073 0.471745 0.001086 -0.000016 0.000187 0.000000 9 C -0.006402 0.001086 5.303837 0.407685 0.438545 -0.044463 10 H 0.000399 -0.000016 0.407685 0.468760 -0.042378 -0.002377 11 C 0.000461 0.000187 0.438545 -0.042378 5.373234 0.387636 12 H -0.000011 0.000000 -0.044463 -0.002377 0.387636 0.471762 13 H -0.000005 -0.000011 -0.049732 0.002275 0.397082 -0.024089 14 C -0.021034 -0.010571 0.438325 -0.042387 -0.112864 0.003385 15 H 0.000959 -0.000562 -0.049769 0.002276 0.000553 -0.000042 16 H -0.000561 -0.000293 -0.044503 -0.002380 0.003388 -0.000062 13 14 15 16 1 C -0.006382 -0.055809 -0.006379 0.001082 2 H 0.000396 0.000215 0.000397 -0.000016 3 C -0.020993 -0.018446 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093417 -0.020975 -0.010556 7 H -0.000005 -0.021034 0.000959 -0.000561 8 H -0.000011 -0.010571 -0.000562 -0.000293 9 C -0.049732 0.438325 -0.049769 -0.044503 10 H 0.002275 -0.042387 0.002276 -0.002380 11 C 0.397082 -0.112864 0.000553 0.003388 12 H -0.024089 0.003385 -0.000042 -0.000062 13 H 0.474410 0.000552 0.001857 -0.000042 14 C 0.000552 5.373291 0.397080 0.387651 15 H 0.001857 0.397080 0.474400 -0.024058 16 H -0.000042 0.387651 -0.024058 0.471762 Mulliken charges: 1 1 C -0.225133 2 H 0.207356 3 C -0.433368 4 H 0.218399 5 H 0.223871 6 C -0.433348 7 H 0.223858 8 H 0.218441 9 C -0.224982 10 H 0.207314 11 C -0.433435 12 H 0.218422 13 H 0.223826 14 C -0.433451 15 H 0.223818 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017777 3 C 0.008902 6 C 0.008950 9 C -0.017669 11 C 0.008813 14 C 0.008780 Electronic spatial extent (au): = 569.8687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.0003 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6418 ZZ= -36.8763 XY= 0.0218 XZ= -2.0254 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0884 XY= 0.0218 XZ= -2.0254 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0028 ZZZ= 0.0008 XYY= 0.0027 XXY= 0.0050 XXZ= 0.0061 XZZ= 0.0030 YZZ= -0.0012 YYZ= -0.0023 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6249 YYYY= -308.2082 ZZZZ= -86.4985 XXXY= 0.1509 XXXZ= -13.2376 YYYX= 0.0490 YYYZ= 0.0282 ZZZX= -2.6545 ZZZY= 0.0070 XXYY= -111.4833 XXZZ= -73.4586 YYZZ= -68.8243 XXYZ= 0.0133 YYXZ= -4.0242 ZZXY= 0.0061 N-N= 2.317621899159D+02 E-N=-1.001865188669D+03 KE= 2.312267558270D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RHF|3-21G|C6H10|ETZ13|18-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.8772708224,-0.2775306314,- 1.1059563177|H,1.0961364525,-1.2786894481,-1.4334434324|C,1.5577753428 ,0.2149811319,0.0005066226|H,2.464668806,-0.2715429035,0.3145277895|H, 1.545427366,1.2724873392,0.188914538|C,-0.3209289478,0.2979609868,-1.5 102867443|H,-0.4458124229,1.3603438974,-1.4115984255|H,-0.8465977154,- 0.1253500262,-2.3483121218|C,-0.8788200343,0.2767114228,1.1071850673|H ,-1.0980275647,1.2780485726,1.4338484869|C,0.3193383829,-0.2982376503, 1.5120775269|H,0.8448205574,0.1255905355,2.3498658544|H,0.4438980855,- 1.3607657576,1.41448311|C,-1.5592162915,-0.2164597502,0.0008571508|H,- 1.5463585551,-1.2741583564,-0.1864557327|H,-2.4665010635,0.2695970076, -0.3127054521||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD =7.197e-009|RMSF=3.926e-005|Dipole=-0.0003191,0.0000342,0.0002351|Quad rupole=-0.129258,1.5528702,-1.4236122,-0.9684929,3.1810866,1.1544802|P G=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 16:09:29 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8772708224,-0.2775306314,-1.1059563177 H,0,1.0961364525,-1.2786894481,-1.4334434324 C,0,1.5577753428,0.2149811319,0.0005066226 H,0,2.464668806,-0.2715429035,0.3145277895 H,0,1.545427366,1.2724873392,0.188914538 C,0,-0.3209289478,0.2979609868,-1.5102867443 H,0,-0.4458124229,1.3603438974,-1.4115984255 H,0,-0.8465977154,-0.1253500262,-2.3483121218 C,0,-0.8788200343,0.2767114228,1.1071850673 H,0,-1.0980275647,1.2780485726,1.4338484869 C,0,0.3193383829,-0.2982376503,1.5120775269 H,0,0.8448205574,0.1255905355,2.3498658544 H,0,0.4438980855,-1.3607657576,1.41448311 C,0,-1.5592162915,-0.2164597502,0.0008571508 H,0,-1.5463585551,-1.2741583564,-0.1864557327 H,0,-2.4665010635,0.2695970076,-0.3127054521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4568 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.5448 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2097 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1842 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4898 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0127 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8859 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8626 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 127.3432 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8049 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.5698 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.08 calculate D2E/DX2 analytically ! ! A11 A(5,3,11) 96.4191 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 118.8919 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 119.0132 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8172 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1915 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.1904 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 120.5006 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 101.8574 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 96.4424 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 119.0202 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 118.8721 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.8114 calculate D2E/DX2 analytically ! ! A23 A(5,12,11) 69.5604 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 118.8495 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 118.9908 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.8321 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0644 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4832 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2546 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.4157 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7527 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8285 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4337 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.2726 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -164.5151 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -18.0579 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 35.7915 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -177.7513 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9448 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) 66.4026 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,9) -177.856 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,13) -56.5085 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,9) 66.4112 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) -172.2413 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,3) 46.1849 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) -91.2331 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,12) 18.0637 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,13) 164.4849 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,3) 68.4526 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,12) 177.7494 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,13) -35.8294 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) -164.4853 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,16) -18.1147 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) 35.8287 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) -177.8007 calculate D2E/DX2 analytically ! ! D30 D(9,11,12,5) -88.1013 calculate D2E/DX2 analytically ! ! D31 D(13,11,12,5) 123.8634 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 0.877271 -0.277531 -1.105956 2 1 0 1.096136 -1.278689 -1.433443 3 6 0 1.557775 0.214981 0.000507 4 1 0 2.464669 -0.271543 0.314528 5 1 0 1.545427 1.272487 0.188915 6 6 0 -0.320929 0.297961 -1.510287 7 1 0 -0.445812 1.360344 -1.411598 8 1 0 -0.846598 -0.125350 -2.348312 9 6 0 -0.878820 0.276711 1.107185 10 1 0 -1.098028 1.278049 1.433848 11 6 0 0.319338 -0.298238 1.512078 12 1 0 0.844821 0.125591 2.349866 13 1 0 0.443898 -1.360766 1.414483 14 6 0 -1.559216 -0.216460 0.000857 15 1 0 -1.546359 -1.274158 -0.186456 16 1 0 -2.466501 0.269597 -0.312705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389214 2.121409 0.000000 4 H 2.130174 2.437751 1.075998 0.000000 5 H 2.127364 3.056536 1.074230 1.801336 0.000000 6 C 1.389373 2.121275 2.412242 3.378437 2.705600 7 H 2.127581 3.056564 2.705598 3.756789 2.556247 8 H 2.130336 2.437497 3.378429 4.251656 3.756761 9 C 2.879068 3.574146 2.676854 3.479627 2.777007 10 H 3.573827 4.424096 3.199667 4.043132 2.921942 11 C 2.676905 3.200124 2.020388 2.457088 2.391910 12 H 3.479406 4.043339 2.456783 2.631392 2.544785 13 H 2.777377 2.922813 2.392286 2.545550 3.106349 14 C 2.676796 3.199445 3.146709 4.036468 3.448353 15 H 2.777180 2.921948 3.447918 4.164680 4.023114 16 H 3.479857 4.042973 4.036816 5.000269 4.165691 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.076014 1.801485 0.000000 9 C 2.676351 2.775973 3.478959 0.000000 10 H 3.198810 2.920398 4.041965 1.075842 0.000000 11 C 3.146439 3.447351 4.036323 1.389276 2.121255 12 H 4.036021 4.164008 4.999674 2.130265 2.437603 13 H 3.448277 4.022780 4.165364 2.127286 3.056346 14 C 2.020282 2.391863 2.456567 1.389287 2.121253 15 H 2.392857 3.106892 2.546183 2.127043 3.056165 16 H 2.457333 2.545678 2.631305 2.129993 2.437241 11 12 13 14 15 11 C 0.000000 12 H 1.075942 0.000000 13 H 1.074247 1.801370 0.000000 14 C 2.412352 3.378496 2.705595 0.000000 15 H 2.705229 3.756323 2.555705 1.074234 0.000000 16 H 3.378338 4.251456 3.756552 1.075982 1.801605 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 -1.412619 0.003150 0.277660 2 1 0 -1.804691 0.004538 1.279532 3 6 0 -0.979805 -1.204035 -0.256466 4 1 0 -1.305442 -2.122873 0.199022 5 1 0 -0.825719 -1.276678 -1.317103 6 6 0 -0.974158 1.208200 -0.257093 7 1 0 -0.819128 1.279560 -1.317690 8 1 0 -1.295508 2.128771 0.197978 9 6 0 1.412372 -0.002959 -0.277699 10 1 0 1.804018 -0.003558 -1.279722 11 6 0 0.974373 -1.208312 0.256501 12 1 0 1.295656 -2.128571 -0.199077 13 1 0 0.820397 -1.280113 1.317228 14 6 0 0.979595 1.204034 0.257080 15 1 0 0.826040 1.275586 1.317872 16 1 0 1.305834 2.122872 -0.197940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907808 4.0339015 2.4717729 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 231.7621899159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\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) = -231.619322291 A.U. after 1 cycles NFock= 1 Conv=0.23D-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= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.24D-10 5.65D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.74D-11 2.51D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.28D-12 4.84D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.38D-14 7.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12130 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40630 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48854 1.61264 1.62739 1.67684 Alpha virt. eigenvalues -- 1.77721 1.95847 2.00059 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303685 0.407696 0.438506 -0.044475 -0.049709 0.438440 2 H 0.407696 0.468666 -0.042343 -0.002378 0.002272 -0.042375 3 C 0.438506 -0.042343 5.373126 0.387636 0.397096 -0.112892 4 H -0.044475 -0.002378 0.387636 0.471787 -0.024095 0.003387 5 H -0.049709 0.002272 0.397096 -0.024095 0.474384 0.000552 6 C 0.438440 -0.042375 -0.112892 0.003387 0.000552 5.373124 7 H -0.049687 0.002272 0.000562 -0.000042 0.001853 0.397077 8 H -0.044462 -0.002375 0.003385 -0.000062 -0.000042 0.387623 9 C -0.052660 0.000009 -0.055795 0.001084 -0.006392 -0.055872 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055809 0.000218 0.093218 -0.010545 -0.021026 -0.018465 12 H 0.001084 -0.000016 -0.010559 -0.000292 -0.000565 0.000187 13 H -0.006382 0.000396 -0.020993 -0.000564 0.000959 0.000460 14 C -0.055809 0.000215 -0.018446 0.000187 0.000460 0.093417 15 H -0.006379 0.000397 0.000461 -0.000011 -0.000005 -0.020975 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010556 7 8 9 10 11 12 1 C -0.049687 -0.044462 -0.052660 0.000010 -0.055809 0.001084 2 H 0.002272 -0.002375 0.000009 0.000004 0.000218 -0.000016 3 C 0.000562 0.003385 -0.055795 0.000218 0.093218 -0.010559 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010545 -0.000292 5 H 0.001853 -0.000042 -0.006392 0.000397 -0.021026 -0.000565 6 C 0.397077 0.387623 -0.055872 0.000215 -0.018465 0.000187 7 H 0.474373 -0.024073 -0.006402 0.000399 0.000461 -0.000011 8 H -0.024073 0.471745 0.001086 -0.000016 0.000187 0.000000 9 C -0.006402 0.001086 5.303837 0.407685 0.438545 -0.044463 10 H 0.000399 -0.000016 0.407685 0.468761 -0.042378 -0.002377 11 C 0.000461 0.000187 0.438545 -0.042378 5.373234 0.387636 12 H -0.000011 0.000000 -0.044463 -0.002377 0.387636 0.471762 13 H -0.000005 -0.000011 -0.049732 0.002275 0.397082 -0.024089 14 C -0.021034 -0.010571 0.438325 -0.042387 -0.112864 0.003385 15 H 0.000959 -0.000562 -0.049769 0.002276 0.000553 -0.000042 16 H -0.000561 -0.000293 -0.044503 -0.002380 0.003388 -0.000062 13 14 15 16 1 C -0.006382 -0.055809 -0.006379 0.001082 2 H 0.000396 0.000215 0.000397 -0.000016 3 C -0.020993 -0.018446 0.000461 0.000187 4 H -0.000564 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093417 -0.020975 -0.010556 7 H -0.000005 -0.021034 0.000959 -0.000561 8 H -0.000011 -0.010571 -0.000562 -0.000293 9 C -0.049732 0.438325 -0.049769 -0.044503 10 H 0.002275 -0.042387 0.002276 -0.002380 11 C 0.397082 -0.112864 0.000553 0.003388 12 H -0.024089 0.003385 -0.000042 -0.000062 13 H 0.474410 0.000552 0.001857 -0.000042 14 C 0.000552 5.373291 0.397080 0.387651 15 H 0.001857 0.397080 0.474400 -0.024058 16 H -0.000042 0.387651 -0.024058 0.471762 Mulliken charges: 1 1 C -0.225134 2 H 0.207356 3 C -0.433368 4 H 0.218399 5 H 0.223871 6 C -0.433348 7 H 0.223858 8 H 0.218441 9 C -0.224982 10 H 0.207314 11 C -0.433435 12 H 0.218422 13 H 0.223826 14 C -0.433451 15 H 0.223818 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017777 3 C 0.008902 6 C 0.008950 9 C -0.017669 11 C 0.008813 14 C 0.008780 APT charges: 1 1 C -0.212560 2 H 0.027497 3 C 0.084428 4 H 0.017994 5 H -0.009720 6 C 0.084176 7 H -0.009700 8 H 0.018046 9 C -0.212427 10 H 0.027438 11 C 0.083949 12 H 0.018058 13 H -0.009705 14 C 0.084285 15 H -0.009756 16 H 0.017996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185063 3 C 0.092703 6 C 0.092521 9 C -0.184989 11 C 0.092302 14 C 0.092526 Electronic spatial extent (au): = 569.8687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.0003 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6418 ZZ= -36.8763 XY= 0.0218 XZ= -2.0254 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0884 XY= 0.0218 XZ= -2.0254 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0028 ZZZ= 0.0008 XYY= 0.0027 XXY= 0.0050 XXZ= 0.0061 XZZ= 0.0030 YZZ= -0.0012 YYZ= -0.0023 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6249 YYYY= -308.2082 ZZZZ= -86.4985 XXXY= 0.1509 XXXZ= -13.2376 YYYX= 0.0490 YYYZ= 0.0282 ZZZX= -2.6545 ZZZY= 0.0070 XXYY= -111.4833 XXZZ= -73.4586 YYZZ= -68.8243 XXYZ= 0.0133 YYXZ= -4.0242 ZZXY= 0.0061 N-N= 2.317621899159D+02 E-N=-1.001865189082D+03 KE= 2.312267559626D+02 Exact polarizability: 64.161 0.021 70.937 -5.804 0.013 49.764 Approx polarizability: 63.870 0.017 69.186 -7.400 0.016 45.877 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 --- -817.9129 -4.5468 -0.4047 -0.0004 0.0007 0.0010 Low frequencies --- 4.8259 209.5367 396.0657 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0489650 2.5572110 0.4527329 Diagonal vibrational hyperpolarizability: -0.0058585 0.0265164 -0.0092355 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 -- -817.9129 209.5367 396.0657 Red. masses -- 9.8856 2.2188 6.7667 Frc consts -- 3.8965 0.0574 0.6254 IR Inten -- 5.8644 1.5761 0.0000 Raman Activ -- 0.0001 0.0000 16.9022 Depolar (P) -- 0.3443 0.5020 0.3844 Depolar (U) -- 0.5123 0.6684 0.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.15 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 11 6 -0.43 -0.06 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2399 422.0646 497.0810 Red. masses -- 4.3760 1.9980 1.8037 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0002 6.3561 0.0000 Raman Activ -- 17.2148 0.0004 3.8789 Depolar (P) -- 0.7500 0.7087 0.5421 Depolar (U) -- 0.8571 0.8295 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.03 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.03 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.03 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0896 574.8308 876.2091 Red. masses -- 1.5774 2.6373 1.6028 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2922 0.0000 171.5817 Raman Activ -- 0.0002 36.2314 0.0178 Depolar (P) -- 0.7324 0.7495 0.7223 Depolar (U) -- 0.8456 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 10 11 12 A A A Frequencies -- 876.6665 905.2875 909.6272 Red. masses -- 1.3916 1.1816 1.1448 Frc consts -- 0.6302 0.5706 0.5581 IR Inten -- 0.3173 30.1906 0.0015 Raman Activ -- 9.7309 0.0000 0.7402 Depolar (P) -- 0.7221 0.7500 0.7500 Depolar (U) -- 0.8387 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.32 0.02 0.16 -0.42 0.02 -0.17 0.20 0.11 0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.32 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 9 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.29 0.02 -0.15 0.42 0.02 0.17 0.21 -0.11 0.26 13 1 0.13 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 0.13 0.06 0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 16 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1316 1087.1321 1097.1025 Red. masses -- 1.2973 1.9470 1.2733 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4797 0.0001 38.3794 Raman Activ -- 0.0000 36.4500 0.0002 Depolar (P) -- 0.6047 0.1282 0.3175 Depolar (U) -- 0.7537 0.2273 0.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.24 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 0.23 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 8 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.01 0.15 -0.22 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4090 1135.3118 1137.3303 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0004 4.2939 2.7766 Raman Activ -- 3.5609 0.0000 0.0001 Depolar (P) -- 0.7500 0.7494 0.7465 Depolar (U) -- 0.8571 0.8567 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.02 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 0.32 0.26 -0.10 0.24 0.12 -0.05 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.32 0.26 -0.10 0.24 0.12 -0.05 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.25 -0.16 -0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9414 1221.9834 1247.3961 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0001 0.0000 0.0001 Raman Activ -- 20.9860 12.6304 7.7107 Depolar (P) -- 0.6649 0.0864 0.7500 Depolar (U) -- 0.7987 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1267.1840 1367.7824 1391.5195 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6087 2.1355 IR Inten -- 6.2065 2.9369 0.0000 Raman Activ -- 0.0000 0.0001 23.8927 Depolar (P) -- 0.4491 0.4517 0.2108 Depolar (U) -- 0.6199 0.6223 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8098 1414.3886 1575.1832 Red. masses -- 1.3657 1.9618 1.4008 Frc consts -- 1.6038 2.3123 2.0479 IR Inten -- 0.0002 1.1711 4.9050 Raman Activ -- 26.1054 0.0041 0.0000 Depolar (P) -- 0.7500 0.7112 0.3867 Depolar (U) -- 0.8571 0.8312 0.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 7 1 0.08 0.20 -0.04 0.12 0.37 -0.05 0.00 -0.14 -0.03 8 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9375 1677.6833 1679.4451 Red. masses -- 1.2443 1.4317 1.2231 Frc consts -- 1.8907 2.3743 2.0326 IR Inten -- 0.0000 0.2004 11.5036 Raman Activ -- 18.3075 0.0091 0.0372 Depolar (P) -- 0.7500 0.7484 0.7474 Depolar (U) -- 0.8571 0.8561 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.02 -0.01 0.05 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.28 0.07 -0.15 -0.31 5 1 0.08 0.26 -0.02 0.10 0.33 -0.03 -0.07 -0.31 0.04 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.05 0.03 7 1 -0.08 0.26 0.02 -0.11 0.35 0.03 -0.07 0.31 0.04 8 1 0.07 0.19 -0.29 -0.01 0.09 -0.30 0.07 0.14 -0.30 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.02 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.28 0.07 0.16 -0.33 13 1 0.08 -0.26 -0.02 -0.10 0.34 0.03 -0.08 0.34 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.04 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.08 -0.34 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.16 -0.34 31 32 33 A A A Frequencies -- 1680.6987 1731.9242 3299.2335 Red. masses -- 1.2186 2.5155 1.0604 Frc consts -- 2.0281 4.4457 6.8005 IR Inten -- 0.0232 0.0000 18.3704 Raman Activ -- 18.7103 3.3221 1.7086 Depolar (P) -- 0.7470 0.7500 0.7221 Depolar (U) -- 0.8552 0.8571 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 1 -0.06 0.16 0.35 0.03 -0.02 -0.22 -0.09 -0.26 0.14 5 1 0.08 0.34 -0.05 -0.04 -0.32 0.06 0.03 -0.01 -0.20 6 6 0.01 0.06 -0.04 0.02 0.11 -0.03 0.01 -0.04 0.01 7 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.31 8 1 -0.06 -0.16 0.33 -0.03 -0.02 0.22 -0.13 0.38 0.20 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 11 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.00 -0.02 0.01 12 1 0.05 0.15 -0.32 0.03 0.02 -0.22 -0.08 0.25 0.13 13 1 -0.07 0.32 0.04 -0.04 0.32 0.06 0.03 0.01 -0.19 14 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 15 1 -0.07 -0.30 0.04 0.04 0.32 -0.06 0.05 -0.01 -0.30 16 1 0.05 -0.14 -0.31 -0.03 0.02 0.22 -0.13 -0.37 0.19 34 35 36 A A A Frequencies -- 3299.7598 3304.0456 3306.1139 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7932 6.8398 6.8077 IR Inten -- 0.6430 0.0911 42.0636 Raman Activ -- 47.0223 148.3934 0.2558 Depolar (P) -- 0.7498 0.2698 0.3406 Depolar (U) -- 0.8570 0.4249 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.02 0.00 0.05 -0.14 0.00 0.35 0.01 0.00 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 4 1 0.13 0.38 -0.20 0.09 0.27 -0.14 -0.11 -0.32 0.17 5 1 -0.06 0.02 0.37 -0.04 0.01 0.21 0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.04 0.01 -0.27 -0.04 -0.01 0.24 -0.05 -0.01 0.32 8 1 -0.09 0.26 0.14 0.10 -0.30 -0.16 0.10 -0.29 -0.15 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.02 0.00 0.05 0.15 0.00 -0.36 -0.01 0.00 0.02 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.12 -0.37 -0.19 -0.10 0.29 0.15 0.11 -0.33 -0.17 13 1 -0.06 -0.02 0.36 0.04 0.01 -0.22 -0.06 -0.02 0.35 14 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.04 -0.01 -0.27 0.04 -0.01 -0.25 0.05 -0.01 -0.33 16 1 -0.09 -0.25 0.13 -0.11 -0.31 0.16 -0.11 -0.30 0.16 37 38 39 A A A Frequencies -- 3316.9041 3319.4922 3372.5390 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4695 IR Inten -- 26.5638 0.0056 6.2555 Raman Activ -- 0.0721 320.2841 0.0281 Depolar (P) -- 0.1216 0.1411 0.7497 Depolar (U) -- 0.2168 0.2474 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.37 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.37 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 0.06 0.03 -0.35 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.35 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1667 3378.5306 3383.0469 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0223 0.0037 43.2493 Raman Activ -- 124.7842 93.2317 0.0704 Depolar (P) -- 0.6434 0.7498 0.5970 Depolar (U) -- 0.7830 0.8570 0.7476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 0.10 0.28 -0.13 -0.09 -0.26 0.13 5 1 0.06 -0.03 -0.34 0.06 -0.03 -0.38 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.37 -0.05 -0.02 0.36 -0.05 -0.03 0.35 8 1 0.10 -0.30 -0.14 -0.09 0.26 0.13 -0.09 0.26 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.01 -0.07 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 -0.09 0.28 0.13 13 1 -0.06 -0.03 0.35 0.05 0.03 -0.36 -0.06 -0.03 0.37 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.32 -0.06 0.03 0.39 -0.06 0.03 0.37 16 1 -0.09 -0.27 0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12293 447.39348 730.14038 X 0.99990 0.00148 -0.01382 Y -0.00148 1.00000 0.00004 Z 0.01382 -0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59078 4.03390 2.47177 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.1 (Joules/Mol) 95.77248 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.85 603.19 607.26 715.19 (Kelvin) 759.80 827.05 1260.67 1261.33 1302.51 1308.75 1466.30 1564.14 1578.48 1593.31 1633.46 1636.36 1676.09 1758.16 1794.72 1823.19 1967.93 2002.08 2031.28 2034.99 2266.33 2310.58 2413.81 2416.34 2418.15 2491.85 4746.86 4747.61 4753.78 4756.75 4772.28 4776.00 4852.33 4860.42 4860.95 4867.44 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812964D-57 -57.089929 -131.454419 Total V=0 0.129331D+14 13.111704 30.190813 Vib (Bot) 0.216828D-69 -69.663885 -160.407023 Vib (Bot) 1 0.948059D+00 -0.023165 -0.053338 Vib (Bot) 2 0.451309D+00 -0.345526 -0.795602 Vib (Bot) 3 0.419071D+00 -0.377712 -0.869714 Vib (Bot) 4 0.415368D+00 -0.381567 -0.878591 Vib (Bot) 5 0.331492D+00 -0.479527 -1.104151 Vib (Bot) 6 0.303383D+00 -0.518009 -1.192759 Vib (Bot) 7 0.266462D+00 -0.574365 -1.322525 Vib (V=0) 0.344943D+01 0.537748 1.238210 Vib (V=0) 1 0.157183D+01 0.196405 0.452240 Vib (V=0) 2 0.117356D+01 0.069504 0.160040 Vib (V=0) 3 0.115240D+01 0.061602 0.141843 Vib (V=0) 4 0.115002D+01 0.060707 0.139782 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108484D+01 0.035367 0.081435 Vib (V=0) 7 0.106657D+01 0.027989 0.064448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128280D+06 5.108159 11.761970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105410 0.000062181 -0.000042161 2 1 0.000012266 0.000009801 0.000024521 3 6 0.000064817 0.000001823 0.000018102 4 1 -0.000002924 -0.000013821 -0.000008923 5 1 -0.000017558 0.000011066 -0.000025428 6 6 -0.000076868 -0.000093896 0.000027387 7 1 0.000045174 -0.000001148 -0.000020025 8 1 0.000044269 0.000017838 -0.000017354 9 6 0.000066673 0.000009808 0.000059384 10 1 0.000002212 0.000009875 0.000001376 11 6 -0.000048014 -0.000040114 -0.000011077 12 1 -0.000010854 0.000025395 0.000040479 13 1 0.000002932 0.000001308 -0.000017832 14 6 0.000022645 0.000007451 0.000086636 15 1 -0.000000406 0.000001705 -0.000068981 16 1 0.000001046 -0.000009273 -0.000046102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105410 RMS 0.000039258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126107 RMS 0.000035501 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 --- -0.15678 0.00652 0.01258 0.01573 0.01883 Eigenvalues --- 0.02266 0.03072 0.03301 0.04219 0.04268 Eigenvalues --- 0.04707 0.05972 0.06422 0.06577 0.07442 Eigenvalues --- 0.08696 0.09511 0.12262 0.12962 0.13721 Eigenvalues --- 0.14653 0.15133 0.16228 0.18327 0.20391 Eigenvalues --- 0.30640 0.32760 0.36372 0.38484 0.38980 Eigenvalues --- 0.39251 0.39281 0.39395 0.39619 0.39704 Eigenvalues --- 0.39846 0.40555 0.51239 0.52683 0.63807 Eigenvalues --- 0.82904 0.99269 Eigenvectors required to have negative eigenvalues: R6 R3 R13 D24 D28 1 0.33648 0.25101 0.25041 -0.23143 0.21129 R7 R12 D11 R2 D27 1 0.21054 -0.20824 0.20696 -0.20532 -0.20256 Angle between quadratic step and forces= 66.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048541 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62523 0.00006 0.00000 0.00010 0.00010 2.62534 R3 2.62553 -0.00004 0.00000 -0.00020 -0.00020 2.62534 R4 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R5 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R6 3.81798 -0.00005 0.00000 0.00008 0.00008 3.81806 R7 4.64265 0.00004 0.00000 0.00066 0.00066 4.64331 R8 4.80895 0.00003 0.00000 0.00166 0.00166 4.81060 R9 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R10 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R11 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R12 2.62535 -0.00008 0.00000 -0.00001 -0.00001 2.62534 R13 2.62537 0.00001 0.00000 -0.00004 -0.00004 2.62534 R14 2.03324 0.00000 0.00000 0.00009 0.00009 2.03333 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R17 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06315 -0.00008 0.00000 -0.00032 -0.00032 2.06283 A2 2.06270 -0.00004 0.00000 0.00012 0.00012 2.06283 A3 2.10294 0.00013 0.00000 0.00020 0.00020 2.10314 A4 2.07716 -0.00002 0.00000 -0.00009 -0.00009 2.07707 A5 2.07495 0.00001 0.00000 -0.00021 -0.00021 2.07474 A6 1.77784 -0.00001 0.00000 -0.00021 -0.00021 1.77762 A7 2.22256 -0.00002 0.00000 -0.00028 -0.00028 2.22228 A8 1.98627 0.00001 0.00000 0.00024 0.00024 1.98651 A9 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A10 1.51983 0.00001 0.00000 -0.00002 -0.00002 1.51981 A11 1.68283 0.00000 0.00000 0.00033 0.00033 1.68316 A12 2.07506 -0.00005 0.00000 -0.00031 -0.00031 2.07474 A13 2.07717 -0.00002 0.00000 -0.00010 -0.00010 2.07707 A14 1.98648 0.00002 0.00000 0.00003 0.00003 1.98651 A15 2.06283 0.00002 0.00000 0.00000 0.00000 2.06283 A16 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A17 2.10313 -0.00005 0.00000 0.00001 0.00001 2.10314 A18 1.77775 -0.00006 0.00000 -0.00012 -0.00012 1.77762 A19 1.68324 -0.00002 0.00000 -0.00008 -0.00008 1.68316 A20 2.07729 -0.00002 0.00000 -0.00022 -0.00022 2.07707 A21 2.07471 0.00003 0.00000 0.00003 0.00003 2.07474 A22 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 A23 1.21406 -0.00004 0.00000 -0.00043 -0.00043 1.21363 A24 2.07431 0.00007 0.00000 0.00043 0.00043 2.07474 A25 2.07678 0.00004 0.00000 0.00029 0.00029 2.07707 A26 1.98674 -0.00005 0.00000 -0.00023 -0.00023 1.98651 D1 0.31528 -0.00001 0.00000 0.00028 0.00028 0.31556 D2 2.87077 0.00000 0.00000 0.00026 0.00026 2.87103 D3 -1.59269 0.00000 0.00000 0.00045 0.00045 -1.59224 D4 -1.61296 0.00000 0.00000 0.00066 0.00066 -1.61230 D5 3.10237 0.00000 0.00000 0.00031 0.00031 3.10268 D6 -0.62533 0.00001 0.00000 0.00029 0.00029 -0.62503 D7 1.19439 0.00001 0.00000 0.00048 0.00048 1.19487 D8 1.17413 0.00001 0.00000 0.00069 0.00069 1.17482 D9 -2.87133 0.00004 0.00000 0.00029 0.00029 -2.87103 D10 -0.31517 -0.00004 0.00000 -0.00039 -0.00039 -0.31556 D11 0.62468 0.00004 0.00000 0.00035 0.00035 0.62503 D12 -3.10235 -0.00004 0.00000 -0.00034 -0.00034 -3.10268 D13 -0.95897 -0.00003 0.00000 -0.00053 -0.00053 -0.95950 D14 1.15894 -0.00002 0.00000 -0.00055 -0.00055 1.15839 D15 -3.10417 -0.00001 0.00000 -0.00036 -0.00036 -3.10453 D16 -0.98626 0.00000 0.00000 -0.00038 -0.00038 -0.98664 D17 1.15909 -0.00002 0.00000 -0.00070 -0.00070 1.15839 D18 -3.00618 -0.00001 0.00000 -0.00072 -0.00072 -3.00690 D19 0.80608 -0.00002 0.00000 0.00023 0.00023 0.80631 D20 -1.59232 -0.00003 0.00000 0.00007 0.00007 -1.59224 D21 0.31527 -0.00002 0.00000 0.00029 0.00029 0.31556 D22 2.87080 0.00002 0.00000 0.00023 0.00023 2.87103 D23 1.19472 -0.00007 0.00000 0.00015 0.00015 1.19487 D24 3.10231 -0.00006 0.00000 0.00037 0.00037 3.10268 D25 -0.62534 -0.00002 0.00000 0.00031 0.00031 -0.62503 D26 -2.87081 -0.00006 0.00000 -0.00022 -0.00022 -2.87103 D27 -0.31616 0.00002 0.00000 0.00060 0.00060 -0.31556 D28 0.62533 -0.00003 0.00000 -0.00030 -0.00030 0.62503 D29 -3.10321 0.00005 0.00000 0.00052 0.00052 -3.10268 D30 -1.53766 0.00005 0.00000 0.00008 0.00008 -1.53758 D31 2.16182 0.00000 0.00000 0.00016 0.00016 2.16199 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.869581D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R8 R(5,12) 2.5448 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R13 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2097 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.1842 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4898 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0127 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8859 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8626 -DE/DX = 0.0 ! ! A7 A(1,3,12) 127.3432 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8049 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5698 -DE/DX = 0.0 ! ! A10 A(4,3,12) 87.08 -DE/DX = 0.0 ! ! A11 A(5,3,11) 96.4191 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8919 -DE/DX = 0.0 ! ! A13 A(1,6,8) 119.0132 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1915 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1904 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5006 -DE/DX = 0.0 ! ! A18 A(3,11,9) 101.8574 -DE/DX = -0.0001 ! ! A19 A(3,11,13) 96.4424 -DE/DX = 0.0 ! ! A20 A(9,11,12) 119.0202 -DE/DX = 0.0 ! ! A21 A(9,11,13) 118.8721 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.8114 -DE/DX = 0.0 ! ! A23 A(5,12,11) 69.5604 -DE/DX = 0.0 ! ! A24 A(9,14,15) 118.8495 -DE/DX = 0.0001 ! ! A25 A(9,14,16) 118.9908 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8321 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 18.0644 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4832 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2546 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.4157 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7527 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8285 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4337 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2726 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -164.5151 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -18.0579 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 35.7915 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -177.7513 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9448 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) 66.4026 -DE/DX = 0.0 ! ! D15 D(4,3,11,9) -177.856 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -56.5085 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 66.4112 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) -172.2413 -DE/DX = 0.0 ! ! D19 D(11,5,12,3) 46.1849 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -91.2331 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 18.0637 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 164.4849 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 68.4526 -DE/DX = -0.0001 ! ! D24 D(14,9,11,12) 177.7494 -DE/DX = -0.0001 ! ! D25 D(14,9,11,13) -35.8294 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -164.4853 -DE/DX = -0.0001 ! ! D27 D(10,9,14,16) -18.1147 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 35.8287 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -177.8007 -DE/DX = 0.0 ! ! D30 D(9,11,12,5) -88.1013 -DE/DX = 0.0 ! ! D31 D(13,11,12,5) 123.8634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C6H10|ETZ13|18-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.8772708224,-0.2775306314,-1.1059563177|H,1.0 961364525,-1.2786894481,-1.4334434324|C,1.5577753428,0.2149811319,0.00 05066226|H,2.464668806,-0.2715429035,0.3145277895|H,1.545427366,1.2724 873392,0.188914538|C,-0.3209289478,0.2979609868,-1.5102867443|H,-0.445 8124229,1.3603438974,-1.4115984255|H,-0.8465977154,-0.1253500262,-2.34 83121218|C,-0.8788200343,0.2767114228,1.1071850673|H,-1.0980275647,1.2 780485726,1.4338484869|C,0.3193383829,-0.2982376503,1.5120775269|H,0.8 448205574,0.1255905355,2.3498658544|H,0.4438980855,-1.3607657576,1.414 48311|C,-1.5592162915,-0.2164597502,0.0008571508|H,-1.5463585551,-1.27 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 16:09:35 2016.