Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10504. 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 19-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.47307 1.41424 0.10107 H -3.86489 1.41423 -0.9009 C -3.0372 0.20819 0.6354 H -3.36057 -0.71152 0.18013 H -2.88277 0.13637 1.69605 C -3.03789 2.62047 0.63562 H -2.88374 2.69216 1.69633 H -3.3618 3.54009 0.18048 C -0.64798 1.41522 0.65641 H -0.25618 1.41549 1.65838 C -1.08405 2.62113 0.12182 H -0.76088 3.54102 0.57693 H -1.23838 2.69269 -0.93888 C -1.08303 0.20888 0.12203 H -1.23731 0.13695 -0.93863 H -0.7589 -0.71056 0.57736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.473073 1.414239 0.101065 2 1 0 -3.864892 1.414226 -0.900898 3 6 0 -3.037201 0.208192 0.635399 4 1 0 -3.360572 -0.711521 0.180132 5 1 0 -2.882767 0.136373 1.696048 6 6 0 -3.037894 2.620474 0.635618 7 1 0 -2.883735 2.692159 1.696330 8 1 0 -3.361800 3.540094 0.180483 9 6 0 -0.647977 1.415220 0.656410 10 1 0 -0.256181 1.415485 1.658383 11 6 0 -1.084046 2.621127 0.121816 12 1 0 -0.760876 3.541017 0.576933 13 1 0 -1.238376 2.692690 -0.938877 14 6 0 -1.083026 0.208879 0.122033 15 1 0 -1.237306 0.136948 -0.938627 16 1 0 -0.758903 -0.710556 0.577355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389261 2.121273 0.000000 4 H 2.130203 2.437573 1.075969 0.000000 5 H 2.127293 3.056404 1.074236 1.801451 0.000000 6 C 1.389291 2.121283 2.412282 3.378428 2.705427 7 H 2.127267 3.056366 2.705405 3.756497 2.555787 8 H 2.130246 2.437581 3.378444 4.251615 3.756558 9 C 2.879163 3.574039 2.676892 3.479661 2.776794 10 H 3.574022 4.424106 3.199707 4.043096 2.921729 11 C 2.676650 3.199321 3.146559 4.036398 3.447841 12 H 3.479317 4.042541 4.036434 4.999995 4.164906 13 H 2.776650 2.921386 3.447730 4.164678 4.022637 14 C 2.676874 3.199692 2.020481 2.457179 2.392038 15 H 2.776884 2.921826 2.392124 2.545541 3.106293 16 H 3.479702 4.043155 2.457256 2.631819 2.545498 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075995 1.801480 0.000000 9 C 2.676709 2.776801 3.479430 0.000000 10 H 3.199371 2.921537 4.042650 1.075850 0.000000 11 C 2.020276 2.392283 2.456848 1.389302 2.121313 12 H 2.456757 2.545612 2.630965 2.130276 2.437650 13 H 2.392178 3.106690 2.545582 2.127309 3.056422 14 C 3.146596 3.447846 4.036486 1.389275 2.121307 15 H 3.447936 4.022789 4.165007 2.127306 3.056423 16 H 4.036453 4.164791 5.000060 2.130135 2.437499 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074248 1.801484 0.000000 14 C 2.412248 3.378440 2.705361 0.000000 15 H 2.705397 3.756540 2.555741 1.074233 0.000000 16 H 3.378364 4.251573 3.756453 1.075981 1.801482 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908910 4.0337463 2.4717457 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7618073227 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 off. 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 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. 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) = -231.619322451 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 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=4700965. 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= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-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= 3.89D-16 Solved reduced A of dimension 302 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. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29574 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48861 1.61262 1.62740 1.67684 Alpha virt. eigenvalues -- 1.77717 1.95845 2.00057 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303736 0.407686 0.438515 -0.044474 -0.049731 0.438393 2 H 0.407686 0.468726 -0.042372 -0.002377 0.002274 -0.042374 3 C 0.438515 -0.042372 5.373154 0.387647 0.397087 -0.112875 4 H -0.044474 -0.002377 0.387647 0.471745 -0.024078 0.003386 5 H -0.049731 0.002274 0.397087 -0.024078 0.474395 0.000555 6 C 0.438393 -0.042374 -0.112875 0.003386 0.000555 5.373228 7 H -0.049735 0.002274 0.000554 -0.000042 0.001856 0.397081 8 H -0.044468 -0.002377 0.003386 -0.000062 -0.000042 0.387637 9 C -0.052638 0.000010 -0.055795 0.001083 -0.006390 -0.055824 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 11 C -0.055832 0.000217 -0.018456 0.000187 0.000461 0.093374 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010569 13 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055794 0.000216 0.093244 -0.010546 -0.021014 -0.018455 15 H -0.006389 0.000398 -0.021010 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010545 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049735 -0.044468 -0.052638 0.000010 -0.055832 0.001084 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003386 -0.055795 0.000216 -0.018456 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006390 0.000398 0.000461 -0.000011 6 C 0.397081 0.387637 -0.055824 0.000216 0.093374 -0.010569 7 H 0.474402 -0.024075 -0.006388 0.000398 -0.021005 -0.000563 8 H -0.024075 0.471751 0.001084 -0.000016 -0.010566 -0.000293 9 C -0.006388 0.001084 5.303735 0.407688 0.438399 -0.044463 10 H 0.000398 -0.000016 0.407688 0.468714 -0.042370 -0.002376 11 C -0.021005 -0.010566 0.438399 -0.042370 5.373222 0.387634 12 H -0.000563 -0.000293 -0.044463 -0.002376 0.387634 0.471748 13 H 0.000959 -0.000563 -0.049728 0.002274 0.397082 -0.024074 14 C 0.000460 0.000187 0.438508 -0.042368 -0.112891 0.003386 15 H -0.000005 -0.000011 -0.049726 0.002274 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002378 0.003387 -0.000062 13 14 15 16 1 C -0.006390 -0.055794 -0.006389 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093244 -0.021010 -0.010545 4 H -0.000011 -0.010546 -0.000564 -0.000292 5 H -0.000005 -0.021014 0.000960 -0.000564 6 C -0.021011 -0.018455 0.000461 0.000187 7 H 0.000959 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049728 0.438508 -0.049726 -0.044486 10 H 0.002274 -0.042368 0.002274 -0.002378 11 C 0.397082 -0.112891 0.000554 0.003387 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474395 0.000554 0.001855 -0.000042 14 C 0.000554 5.373170 0.397087 0.387646 15 H 0.001855 0.397087 0.474384 -0.024076 16 H -0.000042 0.387646 -0.024076 0.471765 Mulliken charges: 1 1 C -0.225055 2 H 0.207330 3 C -0.433396 4 H 0.218414 5 H 0.223849 6 C -0.433411 7 H 0.223839 8 H 0.218427 9 C -0.225069 10 H 0.207332 11 C -0.433398 12 H 0.218430 13 H 0.223844 14 C -0.433391 15 H 0.223851 16 H 0.218403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017725 3 C 0.008867 6 C 0.008856 9 C -0.017736 11 C 0.008876 14 C 0.008862 APT charges: 1 1 C -0.544201 2 H 0.523997 3 C -1.055828 4 H 0.419680 5 H 0.396176 6 C -1.579989 7 H 0.418447 8 H 0.752261 9 C -0.203200 10 H 0.411007 11 C -0.904845 12 H 0.644306 13 H 0.406595 14 C -0.380378 15 H 0.384518 16 H 0.311451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020204 3 C -0.239972 6 C -0.409280 9 C 0.207807 11 C 0.146057 14 C 0.315592 Electronic spatial extent (au): = 1619.6458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6406 ZZ= -36.8766 XY= -0.0044 XZ= 2.0261 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4117 YY= 3.3238 ZZ= 2.0878 XY= -0.0044 XZ= 2.0261 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 274.3164 YYY= -151.2616 ZZZ= -41.8982 XYY= 73.4284 XXY= -62.7633 XXZ= -25.1559 XZZ= 77.5205 YZZ= -52.1686 YYZ= -13.4960 XYZ= 2.8626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1535.1182 YYYY= -736.1685 ZZZZ= -118.2349 XXXY= 388.0062 XXXZ= 142.9357 YYYX= 311.6504 YYYZ= -57.2779 ZZZX= 89.8619 ZZZY= -59.2716 XXYY= -351.5777 XXZZ= -242.7246 YYZZ= -147.7395 XXYZ= -35.5742 YYXZ= 35.8838 ZZXY= 109.6641 N-N= 2.317618073227D+02 E-N=-1.001864359301D+03 KE= 2.312267433916D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.873 -0.003 69.187 7.401 0.002 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019108 -0.000023926 0.000001542 2 1 -0.000001818 -0.000002040 0.000001010 3 6 -0.000011458 0.000018688 0.000027435 4 1 -0.000005392 -0.000009638 -0.000012988 5 1 -0.000016390 0.000001754 0.000004802 6 6 0.000022999 0.000010587 -0.000001268 7 1 0.000004436 0.000004244 -0.000005879 8 1 -0.000015868 -0.000007729 0.000000374 9 6 -0.000041142 -0.000011572 -0.000028476 10 1 0.000002082 -0.000001685 -0.000004082 11 6 -0.000030928 0.000022135 0.000020190 12 1 0.000022944 -0.000009939 -0.000003625 13 1 0.000007208 0.000000521 0.000005004 14 6 0.000043007 0.000020385 -0.000002440 15 1 0.000009833 0.000000807 -0.000004587 16 1 -0.000008621 -0.000012590 0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043007 RMS 0.000015583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412535 -0.007393 -0.277660 2 1 0 -1.804367 -0.003345 -1.279619 3 6 0 -0.999443 -1.203020 0.259893 4 1 0 -1.299943 -2.127324 -0.200769 5 1 0 -0.811689 -1.275920 1.314511 6 6 0 -0.954583 1.209278 0.253670 7 1 0 -0.833722 1.279863 1.320402 8 1 0 -1.301371 2.124291 -0.196068 9 6 0 1.412564 -0.006412 0.277688 10 1 0 1.804368 -0.002086 1.279656 11 6 0 0.953714 1.209916 -0.253683 12 1 0 1.299775 2.125216 0.196034 13 1 0 0.832682 1.280403 -1.320401 14 6 0 1.000286 -1.202317 -0.259908 15 1 0 0.812685 -1.275351 -1.314540 16 1 0 1.301547 -2.126360 0.200806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.374457 2.111213 0.000000 4 H 2.124310 2.435086 1.075568 0.000000 5 H 2.122542 3.055219 1.073678 1.805368 0.000000 6 C 1.404393 2.131563 2.412723 3.385070 2.705921 7 H 2.132102 3.057594 2.704968 3.760352 2.555885 8 H 2.136139 2.440066 3.371951 4.251617 3.752741 9 C 2.879166 3.574053 2.692575 3.476331 2.762960 10 H 3.574035 4.424121 3.216133 4.042899 2.909917 11 C 2.661118 3.183010 3.146560 4.027274 3.428594 12 H 3.482676 4.042773 4.045693 5.000008 4.156560 13 H 2.790471 2.933206 3.467189 4.173040 4.022624 14 C 2.692558 3.216119 2.066183 2.479957 2.401555 15 H 2.763050 2.910014 2.401641 2.535654 3.090388 16 H 3.476376 4.042963 2.480040 2.632302 2.535617 6 7 8 9 10 6 C 0.000000 7 H 1.075875 0.000000 8 H 1.076928 1.797619 0.000000 9 C 2.661177 2.790619 3.482783 0.000000 10 H 3.183058 2.933355 4.042876 1.075857 0.000000 11 C 1.974589 2.382764 2.434092 1.404405 2.131593 12 H 2.434008 2.555510 2.630533 2.136171 2.440136 13 H 2.382661 3.122618 2.555475 2.132146 3.057654 14 C 3.146596 3.467302 4.045741 1.374471 2.111245 15 H 3.428688 4.022772 4.156655 2.122557 3.055240 16 H 4.027331 4.173155 5.000072 2.124244 2.435012 11 12 13 14 15 11 C 0.000000 12 H 1.076930 0.000000 13 H 1.075874 1.797626 0.000000 14 C 2.412691 3.371950 2.704928 0.000000 15 H 2.705894 3.752725 2.555839 1.073674 0.000000 16 H 3.385009 4.251578 3.760311 1.075579 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908030 4.0329031 2.4714105 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606293568 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 3.893850 -2.673387 -0.715687 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.620553724 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 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=4701003. 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= 6.89D-02 1.22D-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= 3.83D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040483 -0.003578097 -0.000351374 2 1 -0.000052190 -0.000135519 0.000015996 3 6 -0.012562691 0.001239780 0.002220053 4 1 -0.000064676 0.000080448 -0.000023906 5 1 0.000476136 0.000161748 -0.000493134 6 6 0.012701643 0.002353055 -0.001548575 7 1 -0.000394085 0.000071415 -0.000258563 8 1 -0.000011790 -0.000201387 0.000166397 9 6 0.000020665 -0.003565686 0.000324365 10 1 0.000052496 -0.000135141 -0.000019063 11 6 -0.012711348 0.002356488 0.001567490 12 1 0.000019242 -0.000203562 -0.000169758 13 1 0.000405721 0.000068043 0.000257554 14 6 0.012593474 0.001250572 -0.002194698 15 1 -0.000482958 0.000160431 0.000493344 16 1 0.000050844 0.000077413 0.000013872 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711348 RMS 0.003806597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006122 at pt 1 Maximum DWI gradient std dev = 0.024271181 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412477 -0.013928 -0.278092 2 1 0 -1.805973 -0.006042 -1.279340 3 6 0 -1.022229 -1.200360 0.263282 4 1 0 -1.302380 -2.128203 -0.201914 5 1 0 -0.800522 -1.273270 1.310408 6 6 0 -0.931665 1.213165 0.250293 7 1 0 -0.841621 1.281912 1.321361 8 1 0 -1.302034 2.122870 -0.193471 9 6 0 1.412491 -0.012936 0.278102 10 1 0 1.805978 -0.004769 1.279349 11 6 0 0.930792 1.213805 -0.250298 12 1 0 1.300522 2.123788 0.193432 13 1 0 0.840686 1.282456 -1.321369 14 6 0 1.023090 -1.199642 -0.263283 15 1 0 0.801442 -1.272701 -1.310414 16 1 0 1.303896 -2.127292 0.201907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.361250 2.102458 0.000000 4 H 2.118510 2.432698 1.075075 0.000000 5 H 2.117491 3.053456 1.072820 1.808284 0.000000 6 C 1.419904 2.142582 2.415258 3.392147 2.706179 7 H 2.136195 3.058177 2.704408 3.763184 2.555537 8 H 2.141323 2.442403 3.366121 4.251081 3.747925 9 C 2.879201 3.575497 2.708884 3.474952 2.748004 10 H 3.575495 4.426407 3.234282 4.045367 2.898949 11 C 2.645564 3.168097 3.147419 4.019753 3.408635 12 H 3.486047 4.044198 4.055860 5.001082 4.147533 13 H 2.801032 2.943942 3.485103 4.180730 4.018899 14 C 2.708897 3.234292 2.112013 2.504755 2.409873 15 H 2.748025 2.898966 2.409882 2.527197 3.071645 16 H 3.474966 4.045377 2.504761 2.637374 2.527193 6 7 8 9 10 6 C 0.000000 7 H 1.077042 0.000000 8 H 1.077805 1.792737 0.000000 9 C 2.645594 2.801079 3.486072 0.000000 10 H 3.168124 2.943993 4.044229 1.075823 0.000000 11 C 1.928559 2.369852 2.411461 1.419906 2.142590 12 H 2.411457 2.563153 2.631158 2.141330 2.442429 13 H 2.369842 3.132759 2.563143 2.136189 3.058181 14 C 3.147454 3.485162 4.055879 1.361250 2.102463 15 H 3.408666 4.018949 4.147539 2.117491 3.053460 16 H 4.019792 4.180800 5.001107 2.118513 2.432708 11 12 13 14 15 11 C 0.000000 12 H 1.077806 0.000000 13 H 1.077045 1.792738 0.000000 14 C 2.415245 3.366116 2.704371 0.000000 15 H 2.706158 3.747902 2.555482 1.072822 0.000000 16 H 3.392141 4.251089 3.763151 1.075076 1.808286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884485 4.0306115 2.4695887 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452088527 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000001 -0.000013 -0.000001 Rot= 1.000000 0.000000 -0.000045 0.000001 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.623979403 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 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=4700961. 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= 6.68D-02 1.15D-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= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003893 -0.005634063 -0.000693230 2 1 -0.000162588 -0.000214365 0.000035140 3 6 -0.022714242 0.001856122 0.003947014 4 1 -0.000351792 0.000019593 0.000003639 5 1 0.000829501 0.000254112 -0.000671431 6 6 0.022908848 0.003835057 -0.003358456 7 1 -0.000530329 0.000135842 -0.000223111 8 1 0.000087192 -0.000255284 0.000248465 9 6 0.000005153 -0.005631913 0.000691608 10 1 0.000162722 -0.000213974 -0.000035333 11 6 -0.022908769 0.003823531 0.003356981 12 1 -0.000086853 -0.000256259 -0.000248319 13 1 0.000530989 0.000136800 0.000224875 14 6 0.022712525 0.001870504 -0.003947382 15 1 -0.000829855 0.000253684 0.000673411 16 1 0.000351390 0.000020610 -0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.022908848 RMS 0.006830688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017089 at pt 18 Maximum DWI gradient std dev = 0.017207656 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62863 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412408 -0.019507 -0.278778 2 1 0 -1.808446 -0.008206 -1.278936 3 6 0 -1.045178 -1.198445 0.266978 4 1 0 -1.308234 -2.129038 -0.201811 5 1 0 -0.790272 -1.270680 1.305830 6 6 0 -0.908583 1.216850 0.246633 7 1 0 -0.846895 1.283589 1.321064 8 1 0 -1.300895 2.121327 -0.191152 9 6 0 1.412423 -0.018514 0.278786 10 1 0 1.808452 -0.006929 1.278945 11 6 0 0.907710 1.217476 -0.246637 12 1 0 1.299386 2.122242 0.191118 13 1 0 0.845964 1.284143 -1.321070 14 6 0 1.046037 -1.197711 -0.266978 15 1 0 0.791187 -1.270118 -1.305832 16 1 0 1.309749 -2.128121 0.201805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 C 1.350038 2.095017 0.000000 4 H 2.113504 2.430708 1.074694 0.000000 5 H 2.112692 3.051481 1.072104 1.810537 0.000000 6 C 1.434738 2.153573 2.419240 3.399381 2.706234 7 H 2.139476 3.058319 2.703869 3.765370 2.554942 8 H 2.145526 2.444543 3.360976 4.250385 3.742646 9 C 2.879331 3.577793 2.726202 3.476674 2.733972 10 H 3.577791 4.429978 3.253765 4.050891 2.889836 11 C 2.629468 3.153639 3.148689 4.013922 3.388837 12 H 3.487365 4.044562 4.065673 5.002745 4.137774 13 H 2.808223 2.952597 3.501650 4.188450 4.013102 14 C 2.726216 3.253775 2.158307 2.532629 2.418900 15 H 2.733989 2.889851 2.418906 2.522731 3.053161 16 H 3.476687 4.050899 2.532633 2.648913 2.522730 6 7 8 9 10 6 C 0.000000 7 H 1.078268 0.000000 8 H 1.078722 1.787377 0.000000 9 C 2.629492 2.808262 3.487385 0.000000 10 H 3.153662 2.952639 4.044588 1.075774 0.000000 11 C 1.882083 2.353868 2.387039 1.434739 2.153579 12 H 2.387037 2.566445 2.628229 2.145530 2.444562 13 H 2.353859 3.137935 2.566435 2.139469 3.058320 14 C 3.148720 3.501702 4.065691 1.350038 2.095022 15 H 3.388861 4.013143 4.137779 2.112690 3.051482 16 H 4.013956 4.188511 5.002768 2.113507 2.430718 11 12 13 14 15 11 C 0.000000 12 H 1.078722 0.000000 13 H 1.078268 1.787376 0.000000 14 C 2.419230 3.360971 2.703837 0.000000 15 H 2.706214 3.742624 2.554894 1.072105 0.000000 16 H 3.399376 4.250390 3.765341 1.074694 1.810537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850689 4.0265583 2.4666915 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7224154477 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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) = -231.628975116 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 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=4700885. 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= 6.41D-02 1.06D-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= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101606 -0.006010138 -0.001168802 2 1 -0.000314398 -0.000203238 0.000059251 3 6 -0.029258579 0.001565527 0.005339556 4 1 -0.000881752 -0.000032722 0.000124123 5 1 0.000919444 0.000290742 -0.000777079 6 6 0.029372636 0.004508345 -0.004772090 7 1 -0.000354931 0.000151554 -0.000301366 8 1 0.000287379 -0.000272712 0.000260612 9 6 -0.000099327 -0.006009075 0.001167478 10 1 0.000314410 -0.000202868 -0.000059384 11 6 -0.029373596 0.004490872 0.004771941 12 1 -0.000286823 -0.000272919 -0.000260247 13 1 0.000355236 0.000152453 0.000301370 14 6 0.029256831 0.001586259 -0.005338618 15 1 -0.000919984 0.000289959 0.000777253 16 1 0.000881847 -0.000032040 -0.000123997 ------------------------------------------------------------------- Cartesian Forces: Max 0.029373596 RMS 0.008739822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017508 at pt 28 Maximum DWI gradient std dev = 0.010873109 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.94289 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412253 -0.023979 -0.279720 2 1 0 -1.811901 -0.009598 -1.278350 3 6 0 -1.068313 -1.197297 0.271027 4 1 0 -1.318639 -2.129854 -0.200213 5 1 0 -0.781817 -1.268388 1.301099 6 6 0 -0.885518 1.220184 0.242654 7 1 0 -0.848922 1.284920 1.319518 8 1 0 -1.297639 2.119771 -0.189268 9 6 0 1.412270 -0.022985 0.279727 10 1 0 1.811907 -0.008318 1.278357 11 6 0 0.884643 1.220796 -0.242658 12 1 0 1.296134 2.120684 0.189236 13 1 0 0.847993 1.285480 -1.319524 14 6 0 1.069170 -1.196546 -0.271027 15 1 0 0.782728 -1.267834 -1.301100 16 1 0 1.320156 -2.128929 0.200208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341004 2.089048 0.000000 4 H 2.109454 2.429233 1.074427 0.000000 5 H 2.108315 3.049456 1.071532 1.812247 0.000000 6 C 1.448539 2.164256 2.424548 3.406829 2.706299 7 H 2.141989 3.058108 2.703492 3.767081 2.554256 8 H 2.148716 2.446380 3.356695 4.249691 3.737230 9 C 2.879394 3.580930 2.744517 3.482399 2.721809 10 H 3.580929 4.434945 3.274759 4.060468 2.883695 11 C 2.612770 3.139726 3.150410 4.010375 3.369913 12 H 3.486381 4.043735 4.075082 5.005575 4.127945 13 H 2.811509 2.958709 3.516570 4.196625 4.005769 14 C 2.744531 3.274770 2.205143 2.564705 2.429587 15 H 2.721825 2.883709 2.429591 2.524039 3.036321 16 H 3.482413 4.060478 2.564709 2.669003 2.524041 6 7 8 9 10 6 C 0.000000 7 H 1.079429 0.000000 8 H 1.079656 1.781785 0.000000 9 C 2.612790 2.811543 3.486397 0.000000 10 H 3.139744 2.958744 4.043755 1.075727 0.000000 11 C 1.835483 2.334471 2.360796 1.448540 2.164261 12 H 2.360796 2.564625 2.621244 2.148719 2.446396 13 H 2.334464 3.137525 2.564616 2.141984 3.058109 14 C 3.150438 3.516616 4.075099 1.341004 2.089052 15 H 3.369934 4.005805 4.127949 2.108313 3.049457 16 H 4.010406 4.196679 5.005596 2.109456 2.429242 11 12 13 14 15 11 C 0.000000 12 H 1.079656 0.000000 13 H 1.079429 1.781784 0.000000 14 C 2.424541 3.356691 2.703465 0.000000 15 H 2.706282 3.737210 2.554214 1.071533 0.000000 16 H 3.406826 4.249695 3.767056 1.074427 1.812248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808400 4.0203595 2.4626637 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6890967711 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000006 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.634842682 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 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=4700917. 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= 6.14D-02 9.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277324 -0.005136559 -0.001594857 2 1 -0.000462286 -0.000112421 0.000087596 3 6 -0.032444656 0.000834416 0.006272355 4 1 -0.001564479 -0.000068003 0.000309206 5 1 0.000771337 0.000257120 -0.000795932 6 6 0.032020927 0.004358336 -0.005689291 7 1 -0.000001837 0.000126664 -0.000400512 8 1 0.000571838 -0.000262070 0.000218150 9 6 -0.000275211 -0.005135818 0.001593738 10 1 0.000462231 -0.000111990 -0.000087684 11 6 -0.032022020 0.004338428 0.005689168 12 1 -0.000571416 -0.000262462 -0.000217830 13 1 0.000002043 0.000127208 0.000400518 14 6 0.032443289 0.000857543 -0.006271633 15 1 -0.000771709 0.000256414 0.000796062 16 1 0.001564625 -0.000066805 -0.000309054 ------------------------------------------------------------------- Cartesian Forces: Max 0.032444656 RMS 0.009580820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014764 at pt 33 Maximum DWI gradient std dev = 0.007877604 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.25712 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411973 -0.027324 -0.280883 2 1 0 -1.816337 -0.009970 -1.277530 3 6 0 -1.091693 -1.196805 0.275413 4 1 0 -1.334528 -2.130600 -0.196929 5 1 0 -0.775749 -1.266674 1.296467 6 6 0 -0.862801 1.223030 0.238421 7 1 0 -0.847642 1.285843 1.316946 8 1 0 -1.292031 2.118330 -0.187908 9 6 0 1.411992 -0.026331 0.280889 10 1 0 1.816342 -0.008686 1.277537 11 6 0 0.861926 1.223628 -0.238426 12 1 0 1.290529 2.119239 0.187879 13 1 0 0.846715 1.286406 -1.316952 14 6 0 1.092550 -1.196038 -0.275412 15 1 0 0.776657 -1.266126 -1.296467 16 1 0 1.336046 -2.129663 0.196925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334065 2.084543 0.000000 4 H 2.106375 2.428356 1.074266 0.000000 5 H 2.104472 3.047555 1.071099 1.813513 0.000000 6 C 1.461046 2.174311 2.430919 3.414512 2.706597 7 H 2.143813 3.057582 2.703312 3.768415 2.553612 8 H 2.151014 2.447822 3.353345 4.249152 3.732046 9 C 2.879300 3.584836 2.763780 3.492797 2.712206 10 H 3.584835 4.441253 3.297355 4.074868 2.881289 11 C 2.595632 3.126435 3.152643 4.009611 3.352533 12 H 3.482957 4.041482 4.083968 5.010003 4.118602 13 H 2.810871 2.962092 3.529786 4.205734 3.997570 14 C 2.763794 3.297366 2.252626 2.601974 2.442607 15 H 2.712221 2.881303 2.442610 2.532470 3.022130 16 H 3.492812 4.074879 2.601980 2.699460 2.532472 6 7 8 9 10 6 C 0.000000 7 H 1.080459 0.000000 8 H 1.080535 1.776260 0.000000 9 C 2.595649 2.810900 3.482970 0.000000 10 H 3.126451 2.962122 4.041498 1.075694 0.000000 11 C 1.789432 2.312072 2.332933 1.461047 2.174316 12 H 2.332933 2.557561 2.609757 2.151017 2.447835 13 H 2.312065 3.131814 2.557552 2.143808 3.057583 14 C 3.152668 3.529827 4.083983 1.334065 2.084546 15 H 3.352552 3.997601 4.118606 2.104470 3.047556 16 H 4.009639 4.205784 5.010023 2.106377 2.428364 11 12 13 14 15 11 C 0.000000 12 H 1.080535 0.000000 13 H 1.080459 1.776259 0.000000 14 C 2.430913 3.353341 2.703289 0.000000 15 H 2.706584 3.732029 2.553575 1.071099 0.000000 16 H 3.414510 4.249155 3.768394 1.074266 1.813514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762350 4.0112911 2.4574304 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6430416156 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.640994534 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 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=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 2.98D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000480632 -0.003717659 -0.001855192 2 1 -0.000580469 0.000025199 0.000119996 3 6 -0.033109444 0.000137572 0.006701218 4 1 -0.002274932 -0.000072699 0.000509653 5 1 0.000468707 0.000165357 -0.000741242 6 6 0.031414835 0.003605924 -0.006013365 7 1 0.000371765 0.000077450 -0.000466773 8 1 0.000841745 -0.000223887 0.000149849 9 6 -0.000479200 -0.003717223 0.001854225 10 1 0.000580324 0.000025687 -0.000120062 11 6 -0.031415675 0.003585972 0.006013271 12 1 -0.000841426 -0.000224459 -0.000149565 13 1 -0.000371573 0.000077646 0.000466777 14 6 0.033108595 0.000161243 -0.006700619 15 1 -0.000468950 0.000164863 0.000741329 16 1 0.002275066 -0.000070986 -0.000509499 ------------------------------------------------------------------- Cartesian Forces: Max 0.033109444 RMS 0.009579411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033071183 Current lowest Hessian eigenvalue = 0.0004437005 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011624 at pt 45 Maximum DWI gradient std dev = 0.006451947 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.57133 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411563 -0.029629 -0.282208 2 1 0 -1.821737 -0.009126 -1.276406 3 6 0 -1.115470 -1.196776 0.280085 4 1 0 -1.356655 -2.131111 -0.191870 5 1 0 -0.772528 -1.265813 1.292126 6 6 0 -0.840918 1.225271 0.234084 7 1 0 -0.843425 1.286283 1.313679 8 1 0 -1.284262 2.117088 -0.187045 9 6 0 1.411582 -0.028635 0.282213 10 1 0 1.821740 -0.007837 1.276412 11 6 0 0.840042 1.225854 -0.234088 12 1 0 1.282762 2.117992 0.187018 13 1 0 0.842499 1.286847 -1.313684 14 6 0 1.116326 -1.195992 -0.280084 15 1 0 0.773434 -1.265267 -1.292126 16 1 0 1.358174 -2.130157 0.191868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328938 2.081344 0.000000 4 H 2.104139 2.428032 1.074195 0.000000 5 H 2.101200 3.045893 1.070795 1.814440 0.000000 6 C 1.472062 2.183419 2.437992 3.422385 2.707328 7 H 2.145055 3.056749 2.703314 3.769438 2.553172 8 H 2.152593 2.448749 3.350880 4.248819 3.727444 9 C 2.879014 3.589433 2.783981 3.508318 2.705710 10 H 3.589431 4.448798 3.321663 4.094672 2.883223 11 C 2.578426 3.113948 3.155557 4.012041 3.337382 12 H 3.477332 4.037841 4.092416 5.016469 4.110428 13 H 2.806751 2.962952 3.541487 4.216300 3.989315 14 C 2.783995 3.321675 2.301023 2.645348 2.458554 15 H 2.705725 2.883237 2.458557 2.549025 3.011372 16 H 3.508334 4.094684 2.645354 2.741816 2.549029 6 7 8 9 10 6 C 0.000000 7 H 1.081320 0.000000 8 H 1.081315 1.771086 0.000000 9 C 2.578440 2.806775 3.477343 0.000000 10 H 3.113961 2.962978 4.037854 1.075683 0.000000 11 C 1.744939 2.287640 2.304166 1.472063 2.183423 12 H 2.304167 2.545933 2.594136 2.152595 2.448760 13 H 2.287634 3.121758 2.545924 2.145050 3.056750 14 C 3.155580 3.541524 4.092430 1.328938 2.081346 15 H 3.337399 3.989344 4.110432 2.101199 3.045893 16 H 4.012067 4.216345 5.016487 2.104141 2.428039 11 12 13 14 15 11 C 0.000000 12 H 1.081315 0.000000 13 H 1.081320 1.771085 0.000000 14 C 2.437988 3.350877 2.703295 0.000000 15 H 2.707317 3.727429 2.553140 1.070796 0.000000 16 H 3.422384 4.248821 3.769420 1.074195 1.814440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719082 3.9981709 2.4508003 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5794924681 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.647001128 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 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=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617234 -0.002292322 -0.001911203 2 1 -0.000656789 0.000173371 0.000154318 3 6 -0.032123987 -0.000267583 0.006664271 4 1 -0.002898415 -0.000033915 0.000683148 5 1 0.000104538 0.000039780 -0.000639872 6 6 0.028279516 0.002535575 -0.005713248 7 1 0.000643249 0.000015563 -0.000472608 8 1 0.001006508 -0.000173853 0.000087996 9 6 -0.000616541 -0.002292112 0.001910367 10 1 0.000656553 0.000173896 -0.000154370 11 6 -0.028279867 0.002517421 0.005713169 12 1 -0.001006278 -0.000174539 -0.000087742 13 1 -0.000643044 0.000015495 0.000472614 14 6 0.032123481 -0.000244577 -0.006663772 15 1 -0.000104649 0.000039558 0.000639933 16 1 0.002898493 -0.000031759 -0.000683001 ------------------------------------------------------------------- Cartesian Forces: Max 0.032123987 RMS 0.008981286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008709 at pt 33 Maximum DWI gradient std dev = 0.005514531 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88552 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411081 -0.031034 -0.283622 2 1 0 -1.828080 -0.006938 -1.274906 3 6 0 -1.139902 -1.196981 0.284988 4 1 0 -1.385613 -2.131099 -0.185054 5 1 0 -0.772518 -1.266043 1.288212 6 6 0 -0.820518 1.226811 0.229879 7 1 0 -0.837028 1.286137 1.310130 8 1 0 -1.274968 2.116054 -0.186517 9 6 0 1.411101 -0.030040 0.283627 10 1 0 1.828081 -0.005645 1.274912 11 6 0 0.819642 1.227381 -0.229883 12 1 0 1.273470 2.116952 0.186493 13 1 0 0.836104 1.286700 -1.310136 14 6 0 1.140758 -1.196179 -0.284986 15 1 0 0.773424 -1.265499 -1.288212 16 1 0 1.387133 -2.130123 0.185052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325250 2.079197 0.000000 4 H 2.102531 2.428088 1.074192 0.000000 5 H 2.098493 3.044525 1.070608 1.815136 0.000000 6 C 1.481426 2.191278 2.445365 3.430315 2.708633 7 H 2.145815 3.055591 2.703428 3.770148 2.553089 8 H 2.153588 2.449004 3.349143 4.248594 3.723690 9 C 2.878626 3.594698 2.805240 3.529266 2.702793 10 H 3.594696 4.457476 3.347858 4.120301 2.889964 11 C 2.561762 3.102588 3.159499 4.018028 3.325169 12 H 3.470110 4.033139 4.100758 5.025406 4.104206 13 H 2.799999 2.961861 3.552139 4.228851 3.981906 14 C 2.805254 3.347871 2.350805 2.695666 2.477995 15 H 2.702808 2.889979 2.477997 2.574425 3.004646 16 H 3.529282 4.120314 2.695672 2.797338 2.574430 6 7 8 9 10 6 C 0.000000 7 H 1.082005 0.000000 8 H 1.081973 1.766496 0.000000 9 C 2.561774 2.800021 3.470119 0.000000 10 H 3.102598 2.961882 4.033150 1.075692 0.000000 11 C 1.703380 2.262664 2.275744 1.481426 2.191281 12 H 2.275745 2.531208 2.575593 2.153590 2.449013 13 H 2.262659 3.108885 2.531200 2.145811 3.055592 14 C 3.159520 3.552172 4.100770 1.325250 2.079198 15 H 3.325185 3.981932 4.104211 2.098492 3.044526 16 H 4.018051 4.228892 5.025422 2.102532 2.428093 11 12 13 14 15 11 C 0.000000 12 H 1.081973 0.000000 13 H 1.082005 1.766495 0.000000 14 C 2.445362 3.349140 2.703411 0.000000 15 H 2.708625 3.723677 2.553063 1.070608 0.000000 16 H 3.430314 4.248596 3.770133 1.074192 1.815137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685750 3.9792513 2.4423903 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4869809972 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.652574076 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 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=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571243 -0.001136589 -0.001782605 2 1 -0.000689368 0.000302366 0.000185038 3 6 -0.030159837 -0.000344097 0.006254594 4 1 -0.003350491 0.000052561 0.000802446 5 1 -0.000251792 -0.000092556 -0.000518334 6 6 0.023369106 0.001394378 -0.004848365 7 1 0.000753954 -0.000051660 -0.000416354 8 1 0.001016357 -0.000128831 0.000054846 9 6 -0.000571127 -0.001136456 0.001781890 10 1 0.000689059 0.000302900 -0.000185078 11 6 -0.023368904 0.001379322 0.004848291 12 1 -0.001016199 -0.000129525 -0.000054621 13 1 -0.000753727 -0.000051868 0.000416362 14 6 0.030159447 -0.000322473 -0.006254177 15 1 0.000251803 -0.000092504 0.000518377 16 1 0.003350477 0.000055030 -0.000802311 ------------------------------------------------------------------- Cartesian Forces: Max 0.030159837 RMS 0.008009832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006363 at pt 33 Maximum DWI gradient std dev = 0.005026028 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19966 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410701 -0.031692 -0.285046 2 1 0 -1.835347 -0.003361 -1.272991 3 6 0 -1.165297 -1.197200 0.290054 4 1 0 -1.421741 -2.130173 -0.176616 5 1 0 -0.776064 -1.267550 1.284821 6 6 0 -0.802434 1.227582 0.226123 7 1 0 -0.829501 1.285252 1.306766 8 1 0 -1.265189 2.115158 -0.186032 9 6 0 1.410721 -0.030697 0.285051 10 1 0 1.835344 -0.002062 1.272997 11 6 0 0.801559 1.228141 -0.226127 12 1 0 1.263691 2.116049 0.186010 13 1 0 0.828580 1.285813 -1.306771 14 6 0 1.166152 -1.196380 -0.290052 15 1 0 0.776971 -1.267005 -1.284820 16 1 0 1.423259 -2.129171 0.176616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322639 2.077818 0.000000 4 H 2.101309 2.428258 1.074236 0.000000 5 H 2.096328 3.043461 1.070520 1.815714 0.000000 6 C 1.488977 2.197606 2.452616 3.438060 2.710576 7 H 2.146159 3.054079 2.703522 3.770451 2.553456 8 H 2.154052 2.448404 3.347888 4.248227 3.720936 9 C 2.878443 3.600722 2.827830 3.555808 2.703955 10 H 3.600720 4.467217 3.376148 4.151967 2.901904 11 C 2.546516 3.092862 3.165002 4.027875 3.316674 12 H 3.462233 4.027980 4.109553 5.037205 4.100820 13 H 2.791795 2.959665 3.562408 4.243837 3.976292 14 C 2.827843 3.376160 2.402535 2.753547 2.501498 15 H 2.703970 2.901920 2.501500 2.609120 3.002494 16 H 3.555824 4.151981 2.753554 2.866845 2.609125 6 7 8 9 10 6 C 0.000000 7 H 1.082519 0.000000 8 H 1.082499 1.762672 0.000000 9 C 2.546526 2.791813 3.462240 0.000000 10 H 3.092870 2.959683 4.027988 1.075715 0.000000 11 C 1.666530 2.239058 2.249411 1.488978 2.197609 12 H 2.249412 2.515506 2.556100 2.154053 2.448412 13 H 2.239054 3.095127 2.515499 2.146156 3.054079 14 C 3.165021 3.562437 4.109565 1.322639 2.077820 15 H 3.316690 3.976315 4.100826 2.096327 3.043462 16 H 4.027897 4.243873 5.037221 2.101311 2.428262 11 12 13 14 15 11 C 0.000000 12 H 1.082499 0.000000 13 H 1.082519 1.762671 0.000000 14 C 2.452614 3.347885 2.703508 0.000000 15 H 2.710569 3.720926 2.553434 1.070520 0.000000 16 H 3.438060 4.248228 3.770438 1.074235 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669223 3.9522946 2.4316132 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3446777511 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. 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) = -231.657548547 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 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=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246580 -0.000336656 -0.001518760 2 1 -0.000682959 0.000392615 0.000204762 3 6 -0.027672748 -0.000185859 0.005582567 4 1 -0.003578789 0.000178200 0.000855378 5 1 -0.000558531 -0.000207657 -0.000395182 6 6 0.017543695 0.000370548 -0.003592810 7 1 0.000709239 -0.000118589 -0.000314398 8 1 0.000875535 -0.000098335 0.000058190 9 6 -0.000246817 -0.000336387 0.001518160 10 1 0.000682605 0.000393134 -0.000204793 11 6 -0.017543001 0.000359286 0.003592740 12 1 -0.000875426 -0.000098932 -0.000057995 13 1 -0.000708992 -0.000118822 0.000314407 14 6 0.027672308 -0.000166006 -0.005582218 15 1 0.000558644 -0.000207360 0.000395212 16 1 0.003578657 0.000180819 -0.000855258 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672748 RMS 0.006881113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004331 at pt 33 Maximum DWI gradient std dev = 0.004927205 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51370 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410746 -0.031757 -0.286391 2 1 0 -1.843469 0.001525 -1.270699 3 6 0 -1.191835 -1.197250 0.295180 4 1 0 -1.464719 -2.127917 -0.166896 5 1 0 -0.783481 -1.270406 1.282042 6 6 0 -0.787572 1.227555 0.223165 7 1 0 -0.822017 1.283452 1.304054 8 1 0 -1.256209 2.114286 -0.185197 9 6 0 1.410765 -0.030762 0.286395 10 1 0 1.843462 0.002830 1.270704 11 6 0 0.786698 1.228104 -0.223170 12 1 0 1.254713 2.115170 0.185177 13 1 0 0.821098 1.284010 -1.304059 14 6 0 1.192690 -1.196411 -0.295177 15 1 0 0.784389 -1.269857 -1.282041 16 1 0 1.466236 -2.126884 0.166897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320802 2.076936 0.000000 4 H 2.100257 2.428242 1.074300 0.000000 5 H 2.094683 3.042675 1.070515 1.816269 0.000000 6 C 1.494610 2.202202 2.459327 3.445267 2.713125 7 H 2.146134 3.052221 2.703419 3.770172 2.554244 8 H 2.153978 2.446823 3.346815 4.247363 3.719193 9 C 2.879064 3.607717 2.852069 3.587749 2.709750 10 H 3.607715 4.477967 3.406592 4.189372 2.919261 11 C 2.533773 3.085383 3.172636 4.041648 3.312654 12 H 3.454901 4.023158 4.119444 5.052035 4.101155 13 H 2.783527 2.957330 3.572971 4.261379 3.973366 14 C 2.852082 3.406604 2.456518 2.818862 2.529495 15 H 2.709765 2.919277 2.529498 2.652980 3.005451 16 H 3.587765 4.189387 2.818869 2.949902 2.652985 6 7 8 9 10 6 C 0.000000 7 H 1.082881 0.000000 8 H 1.082900 1.759737 0.000000 9 C 2.533781 2.783542 3.454907 0.000000 10 H 3.085389 2.957343 4.023164 1.075741 0.000000 11 C 1.636319 2.218882 2.227157 1.494610 2.202204 12 H 2.227158 2.501289 2.538091 2.153979 2.446829 13 H 2.218878 3.082544 2.501283 2.146131 3.052221 14 C 3.172653 3.572996 4.119455 1.320803 2.076937 15 H 3.312668 3.973388 4.101161 2.094682 3.042675 16 H 4.041668 4.261411 5.052049 2.100258 2.428245 11 12 13 14 15 11 C 0.000000 12 H 1.082900 0.000000 13 H 1.082881 1.759736 0.000000 14 C 2.459326 3.346813 2.703408 0.000000 15 H 2.713120 3.719185 2.554226 1.070515 0.000000 16 H 3.445268 4.247364 3.770161 1.074300 1.816269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5675143 3.9151832 2.4178392 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1256639233 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.661878888 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378289 0.000129332 -0.001180587 2 1 -0.000647223 0.000435841 0.000207330 3 6 -0.024971705 0.000069268 0.004759792 4 1 -0.003566264 0.000319593 0.000842286 5 1 -0.000793739 -0.000287432 -0.000281401 6 6 0.011845987 -0.000412495 -0.002233133 7 1 0.000565097 -0.000178671 -0.000195564 8 1 0.000642219 -0.000082438 0.000091444 9 6 0.000377905 0.000129965 0.001180094 10 1 0.000646858 0.000436327 -0.000207354 11 6 -0.011844944 -0.000419997 0.002233068 12 1 -0.000642138 -0.000082874 -0.000091282 13 1 -0.000564837 -0.000178852 0.000195572 14 6 0.024971145 0.000087187 -0.004759503 15 1 0.000793920 -0.000286940 0.000281421 16 1 0.003566007 0.000322187 -0.000842183 ------------------------------------------------------------------- Cartesian Forces: Max 0.024971705 RMS 0.005806070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002418 at pt 33 Maximum DWI gradient std dev = 0.005025103 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82763 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411652 -0.031388 -0.287558 2 1 0 -1.852278 0.007463 -1.268176 3 6 0 -1.219378 -1.197009 0.300196 4 1 0 -1.513040 -2.124063 -0.156504 5 1 0 -0.794869 -1.274476 1.279956 6 6 0 -0.776480 1.226773 0.221251 7 1 0 -0.815535 1.280613 1.302329 8 1 0 -1.249119 2.113340 -0.183621 9 6 0 1.411671 -0.030392 0.287562 10 1 0 1.852266 0.008775 1.268181 11 6 0 0.775607 1.227316 -0.221256 12 1 0 1.247623 2.114220 0.183603 13 1 0 0.814621 1.281169 -1.302334 14 6 0 1.220232 -1.196150 -0.300193 15 1 0 0.795780 -1.273919 -1.279954 16 1 0 1.514554 -2.122995 0.156507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319506 2.076321 0.000000 4 H 2.099225 2.427818 1.074357 0.000000 5 H 2.093511 3.042114 1.070578 1.816862 0.000000 6 C 1.498432 2.205097 2.465180 3.451569 2.716145 7 H 2.145796 3.050122 2.702956 3.769155 2.555270 8 H 2.153388 2.444336 3.345650 4.245701 3.718292 9 C 2.881304 3.615953 2.878119 3.624167 2.720553 10 H 3.615950 4.489628 3.438881 4.231313 2.941801 11 C 2.524447 3.080562 3.182645 4.058798 3.313456 12 H 3.449256 4.019387 4.130850 5.069515 4.105731 13 H 2.776484 2.955646 3.584218 4.280951 3.973664 14 C 2.878132 3.438894 2.512402 2.890060 2.561960 15 H 2.720568 2.941818 2.561963 2.704725 3.013852 16 H 3.624182 4.231328 2.890066 3.043732 2.704729 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083194 1.757690 0.000000 9 C 2.524454 2.776497 3.449261 0.000000 10 H 3.080567 2.955656 4.019392 1.075766 0.000000 11 C 1.613936 2.203607 2.210423 1.498433 2.205098 12 H 2.210424 2.490597 2.523603 2.153388 2.444341 13 H 2.203605 3.072732 2.490592 2.145794 3.050122 14 C 3.182660 3.584241 4.130860 1.319506 2.076321 15 H 3.313470 3.973683 4.105738 2.093510 3.042114 16 H 4.058815 4.280978 5.069528 2.099225 2.427820 11 12 13 14 15 11 C 0.000000 12 H 1.083194 0.000000 13 H 1.083122 1.757690 0.000000 14 C 2.465179 3.345648 2.702947 0.000000 15 H 2.716142 3.718285 2.555256 1.070578 0.000000 16 H 3.451569 4.245701 3.769146 1.074357 1.816862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706519 3.8672131 2.4007841 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8104747796 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.665620150 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198896 0.000348520 -0.000831943 2 1 -0.000595343 0.000436901 0.000191733 3 6 -0.022281663 0.000306171 0.003899011 4 1 -0.003344714 0.000440622 0.000773708 5 1 -0.000948623 -0.000323521 -0.000184253 6 6 0.007267392 -0.000917067 -0.001074502 7 1 0.000400614 -0.000224745 -0.000091319 8 1 0.000405596 -0.000074766 0.000137848 9 6 0.001198499 0.000349671 0.000831549 10 1 0.000594995 0.000437343 -0.000191751 11 6 -0.007266163 -0.000921542 0.001074447 12 1 -0.000405531 -0.000075036 -0.000137719 13 1 -0.000400350 -0.000224856 0.000091324 14 6 0.022280993 0.000322159 -0.003898777 15 1 0.000948838 -0.000322893 0.000184266 16 1 0.003344356 0.000443041 -0.000773623 ------------------------------------------------------------------- Cartesian Forces: Max 0.022281663 RMS 0.004927908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000842 at pt 32 Maximum DWI gradient std dev = 0.005249802 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14154 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413804 -0.030728 -0.288475 2 1 0 -1.861544 0.014084 -1.265635 3 6 0 -1.247521 -1.196445 0.304912 4 1 0 -1.564226 -2.118661 -0.146197 5 1 0 -0.809935 -1.279396 1.278581 6 6 0 -0.768873 1.225354 0.220381 7 1 0 -0.810384 1.276746 1.301648 8 1 0 -1.244218 2.112301 -0.181062 9 6 0 1.413822 -0.029731 0.288478 10 1 0 1.861526 0.015403 1.265640 11 6 0 0.768001 1.225892 -0.220386 12 1 0 1.242723 2.113177 0.181046 13 1 0 0.809473 1.277301 -1.301654 14 6 0 1.248374 -1.195566 -0.304910 15 1 0 0.810849 -1.278829 -1.278579 16 1 0 1.565735 -2.117555 0.146201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318580 2.075819 0.000000 4 H 2.098173 2.426961 1.074376 0.000000 5 H 2.092724 3.041712 1.070697 1.817502 0.000000 6 C 1.500871 2.206660 2.470093 3.456790 2.719420 7 H 2.145250 3.047983 2.702081 3.767402 2.556246 8 H 2.152410 2.441291 3.344246 4.243189 3.717898 9 C 2.885887 3.625632 2.905897 3.663515 2.736250 10 H 3.625629 4.502067 3.472427 4.275896 2.968733 11 C 2.518731 3.078235 3.194680 4.078090 3.318622 12 H 3.445855 4.016908 4.143701 5.088664 4.114309 13 H 2.771359 2.954885 3.596067 4.301405 3.977033 14 C 2.905909 3.472439 2.569313 2.964457 2.598288 15 H 2.736265 2.968750 2.598292 2.761989 3.027542 16 H 3.663528 4.275910 2.964463 3.143589 2.761992 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 1.083413 1.756359 0.000000 9 C 2.518736 2.771369 3.445859 0.000000 10 H 3.078238 2.954892 4.016911 1.075789 0.000000 11 C 1.598830 2.193279 2.199157 1.500871 2.206661 12 H 2.199158 2.484072 2.513165 2.152410 2.441295 13 H 2.193277 3.066125 2.484068 2.145248 3.047983 14 C 3.194693 3.596086 4.143710 1.318580 2.075820 15 H 3.318635 3.977051 4.114317 2.092723 3.041712 16 H 4.078105 4.301428 5.088675 2.098174 2.426963 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083284 1.756358 0.000000 14 C 2.470093 3.344244 2.702074 0.000000 15 H 2.719418 3.717893 2.556235 1.070698 0.000000 16 H 3.456791 4.243189 3.767395 1.074376 1.817502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762952 3.8099225 2.3807990 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4018647372 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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) = -231.668872124 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002012847 0.000434251 -0.000525012 2 1 -0.000539158 0.000412040 0.000164122 3 6 -0.019750979 0.000475631 0.003097777 4 1 -0.002993457 0.000510484 0.000668332 5 1 -0.001027224 -0.000321045 -0.000109153 6 6 0.004236073 -0.001197858 -0.000272594 7 1 0.000275212 -0.000253305 -0.000019151 8 1 0.000233901 -0.000068398 0.000180608 9 6 0.002012491 0.000435928 0.000524707 10 1 0.000538843 0.000412437 -0.000164135 11 6 -0.004234780 -0.001200346 0.000272549 12 1 -0.000233846 -0.000068548 -0.000180510 13 1 -0.000274954 -0.000253368 0.000019155 14 6 0.019750243 0.000489802 -0.003097592 15 1 0.001027441 -0.000320341 0.000109161 16 1 0.002993041 0.000512636 -0.000668264 ------------------------------------------------------------------- Cartesian Forces: Max 0.019750979 RMS 0.004259497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005698531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45558 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417368 -0.029865 -0.289115 2 1 0 -1.871076 0.021111 -1.263246 3 6 0 -1.275898 -1.195583 0.309199 4 1 0 -1.615961 -2.112023 -0.136593 5 1 0 -0.828101 -1.284740 1.277844 6 6 0 -0.763800 1.223411 0.220365 7 1 0 -0.806231 1.271957 1.301845 8 1 0 -1.240980 2.111218 -0.177462 9 6 0 1.417386 -0.028865 0.289118 10 1 0 1.871054 0.022436 1.263250 11 6 0 0.762930 1.223946 -0.220370 12 1 0 1.239486 2.112092 0.177447 13 1 0 0.805325 1.272511 -1.301850 14 6 0 1.276750 -1.194683 -0.309195 15 1 0 0.829020 -1.284161 -1.277842 16 1 0 1.617464 -2.110881 0.136598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317911 2.075371 0.000000 4 H 2.097161 2.425839 1.074354 0.000000 5 H 2.092201 3.041411 1.070861 1.818172 0.000000 6 C 1.502473 2.207417 2.474200 3.461029 2.722722 7 H 2.144617 3.046014 2.700867 3.765114 2.556903 8 H 2.151236 2.438134 3.342602 4.240053 3.717649 9 C 2.893128 3.636800 2.935202 3.704318 2.756268 10 H 3.636797 4.515166 3.506721 4.321429 2.999060 11 C 2.516043 3.077726 3.208018 4.098150 3.327091 12 H 3.444494 4.015396 4.157551 5.108361 4.126047 13 H 2.768065 2.954762 3.608109 4.321519 3.982768 14 C 2.935213 3.506733 2.626484 3.039585 2.637651 15 H 2.756283 2.999077 2.637654 2.822363 3.045912 16 H 3.704331 4.321443 3.039590 3.244946 2.822365 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755482 0.000000 9 C 2.516047 2.768073 3.444497 0.000000 10 H 3.077727 2.954767 4.015397 1.075816 0.000000 11 C 1.589073 2.186713 2.191974 1.502473 2.207418 12 H 2.191974 2.480939 2.505728 2.151236 2.438136 13 H 2.186711 3.062082 2.480936 2.144616 3.046015 14 C 3.208030 3.608126 4.157559 1.317911 2.075371 15 H 3.327103 3.982784 4.126055 2.092201 3.041411 16 H 4.098163 4.321538 5.108371 2.097161 2.425839 11 12 13 14 15 11 C 0.000000 12 H 1.083591 0.000000 13 H 1.083400 1.755481 0.000000 14 C 2.474200 3.342600 2.700861 0.000000 15 H 2.722721 3.717645 2.556894 1.070862 0.000000 16 H 3.461029 4.240052 3.765109 1.074354 1.818172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842275 3.7461683 2.3586604 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9221320368 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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) = -231.671722793 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641663 0.000472053 -0.000284240 2 1 -0.000483849 0.000378744 0.000133685 3 6 -0.017443424 0.000584823 0.002408580 4 1 -0.002600115 0.000525892 0.000548531 5 1 -0.001044905 -0.000294640 -0.000057176 6 6 0.002510076 -0.001346933 0.000212653 7 1 0.000203804 -0.000267211 0.000023463 8 1 0.000139713 -0.000060740 0.000212364 9 6 0.002641343 0.000474135 0.000284012 10 1 0.000483568 0.000379097 -0.000133696 11 6 -0.002508780 -0.001348320 -0.000212688 12 1 -0.000139667 -0.000060824 -0.000212293 13 1 -0.000203556 -0.000267257 -0.000023462 14 6 0.017442661 0.000597338 -0.002408438 15 1 0.001045103 -0.000293908 0.000057181 16 1 0.002599688 0.000527752 -0.000548478 ------------------------------------------------------------------- Cartesian Forces: Max 0.017443424 RMS 0.003735793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006136026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76976 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422280 -0.028825 -0.289495 2 1 0 -1.880733 0.028441 -1.261090 3 6 0 -1.304308 -1.194458 0.313000 4 1 0 -1.666817 -2.104510 -0.128046 5 1 0 -0.848773 -1.290186 1.277619 6 6 0 -0.760269 1.221005 0.221004 7 1 0 -0.802498 1.266331 1.302724 8 1 0 -1.238621 2.110152 -0.172828 9 6 0 1.422297 -0.027820 0.289498 10 1 0 1.880705 0.029773 1.261094 11 6 0 0.759401 1.221538 -0.221009 12 1 0 1.237128 2.111025 0.172815 13 1 0 0.801597 1.266884 -1.302729 14 6 0 1.305158 -1.193539 -0.312997 15 1 0 0.849695 -1.289592 -1.277617 16 1 0 1.668314 -2.103331 0.128052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317429 2.074971 0.000000 4 H 2.096267 2.424671 1.074304 0.000000 5 H 2.091839 3.041177 1.071058 1.818850 0.000000 6 C 1.503643 2.207771 2.477682 3.464494 2.725867 7 H 2.143996 3.044356 2.699416 3.762541 2.557059 8 H 2.150014 2.435188 3.340777 4.236594 3.717267 9 C 2.902904 3.649314 2.965800 3.745612 2.779875 10 H 3.649311 4.528778 3.541459 4.366897 3.031932 11 C 2.515518 3.078240 3.221972 4.117982 3.337794 12 H 3.444581 4.014261 4.171902 5.127782 4.140025 13 H 2.766068 2.954720 3.619893 4.340420 3.990053 14 C 2.965810 3.541471 2.683503 3.113955 2.679332 15 H 2.779889 3.031949 2.679336 2.884170 3.068228 16 H 3.745623 4.366910 3.113959 3.344950 2.884170 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754848 0.000000 9 C 2.515522 2.766074 3.444583 0.000000 10 H 3.078240 2.954722 4.014262 1.075851 0.000000 11 C 1.582647 2.182498 2.187247 1.503644 2.207771 12 H 2.187247 2.479975 2.499760 2.150014 2.435190 13 H 2.182496 3.059658 2.479973 2.143995 3.044357 14 C 3.221982 3.619907 4.171910 1.317429 2.074972 15 H 3.337805 3.990068 4.140033 2.091839 3.041177 16 H 4.117993 4.340436 5.127791 2.096267 2.424671 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.083492 1.754848 0.000000 14 C 2.477682 3.340775 2.699412 0.000000 15 H 2.725867 3.717264 2.557052 1.071058 0.000000 16 H 3.464495 4.236593 3.762537 1.074304 1.818850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942792 3.6786886 2.3351782 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3985849453 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. 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) = -231.674233021 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 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=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.93D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003011701 0.000498537 -0.000108758 2 1 -0.000429052 0.000346753 0.000106356 3 6 -0.015367066 0.000654932 0.001839748 4 1 -0.002223289 0.000505200 0.000432477 5 1 -0.001021068 -0.000258786 -0.000024316 6 6 0.001602904 -0.001428489 0.000500944 7 1 0.000172270 -0.000272633 0.000047626 8 1 0.000098687 -0.000053022 0.000234737 9 6 0.003011397 0.000500848 0.000108592 10 1 0.000428802 0.000347065 -0.000106364 11 6 -0.001601625 -0.001429325 -0.000500971 12 1 -0.000098647 -0.000053077 -0.000234687 13 1 -0.000172033 -0.000272683 -0.000047626 14 6 0.015366301 0.000665957 -0.001839642 15 1 0.001021241 -0.000258061 0.000024320 16 1 0.002222881 0.000506783 -0.000432437 ------------------------------------------------------------------- Cartesian Forces: Max 0.015367066 RMS 0.003298556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006334393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.08401 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428328 -0.027599 -0.289646 2 1 0 -1.890353 0.036083 -1.259193 3 6 0 -1.332658 -1.193094 0.316308 4 1 0 -1.716157 -2.096385 -0.120717 5 1 0 -0.871470 -1.295558 1.277786 6 6 0 -0.757581 1.218156 0.222186 7 1 0 -0.798683 1.259876 1.304175 8 1 0 -1.236560 2.109130 -0.167128 9 6 0 1.428344 -0.026590 0.289647 10 1 0 1.890319 0.037423 1.259197 11 6 0 0.756717 1.218688 -0.222191 12 1 0 1.235068 2.110001 0.167115 13 1 0 0.797788 1.260428 -1.304180 14 6 0 1.333507 -1.192154 -0.316304 15 1 0 0.872396 -1.294948 -1.277784 16 1 0 1.717647 -2.095171 0.120724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317084 2.074633 0.000000 4 H 2.095533 2.423611 1.074242 0.000000 5 H 2.091567 3.040995 1.071276 1.819513 0.000000 6 C 1.504586 2.207929 2.480665 3.467367 2.728740 7 H 2.143434 3.043068 2.697790 3.759862 2.556607 8 H 2.148812 2.432606 3.338806 4.233027 3.716580 9 C 2.914817 3.662866 2.997428 3.786864 2.806394 10 H 3.662862 4.542661 3.576422 4.411799 3.066703 11 C 2.516386 3.079107 3.236072 4.137041 3.349979 12 H 3.445525 4.012947 4.186396 5.146480 4.155590 13 H 2.764758 2.954173 3.631054 4.357601 3.998254 14 C 2.997438 3.576434 2.740189 3.186901 2.722818 15 H 2.806407 3.066720 2.722823 2.946474 3.093866 16 H 3.786874 4.411811 3.186904 3.442282 2.946472 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754337 0.000000 9 C 2.516389 2.764762 3.445527 0.000000 10 H 3.079107 2.954174 4.012947 1.075892 0.000000 11 C 1.578154 2.179624 2.183820 1.504586 2.207929 12 H 2.183820 2.480274 2.494125 2.148812 2.432607 13 H 2.179623 3.058143 2.480273 2.143433 3.043069 14 C 3.236081 3.631066 4.186403 1.317084 2.074633 15 H 3.349989 3.998267 4.155598 2.091567 3.040995 16 H 4.137050 4.357615 5.146488 2.095533 2.423611 11 12 13 14 15 11 C 0.000000 12 H 1.083891 0.000000 13 H 1.083572 1.754337 0.000000 14 C 2.480666 3.338805 2.697787 0.000000 15 H 2.728740 3.716577 2.556601 1.071276 0.000000 16 H 3.467367 4.233026 3.759858 1.074242 1.819514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063688 3.6095238 2.3110064 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8540000033 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.676446207 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 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=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138047 0.000519314 0.000013990 2 1 -0.000373080 0.000318286 0.000083549 3 6 -0.013510074 0.000698831 0.001379031 4 1 -0.001888388 0.000467922 0.000329659 5 1 -0.000972833 -0.000222507 -0.000004668 6 6 0.001128213 -0.001467247 0.000689564 7 1 0.000162475 -0.000274546 0.000062264 8 1 0.000083172 -0.000046898 0.000252072 9 6 0.003137743 0.000521687 -0.000014106 10 1 0.000372855 0.000318556 -0.000083556 11 6 -0.001126965 -0.001467817 -0.000689585 12 1 -0.000083137 -0.000046944 -0.000252037 13 1 -0.000162249 -0.000274610 -0.000062264 14 6 0.013509322 0.000708523 -0.001378953 15 1 0.000972979 -0.000221811 0.000004671 16 1 0.001888014 0.000469261 -0.000329630 ------------------------------------------------------------------- Cartesian Forces: Max 0.013510074 RMS 0.002917205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006343665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39830 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435247 -0.026176 -0.289596 2 1 0 -1.899722 0.044073 -1.257569 3 6 0 -1.360902 -1.191504 0.319134 4 1 0 -1.763793 -2.087803 -0.114669 5 1 0 -0.895866 -1.300790 1.278259 6 6 0 -0.755331 1.214875 0.223891 7 1 0 -0.794440 1.252530 1.306175 8 1 0 -1.234509 2.108151 -0.160253 9 6 0 1.435263 -0.025162 0.289598 10 1 0 1.899683 0.045420 1.257573 11 6 0 0.754469 1.215406 -0.223896 12 1 0 1.233018 2.109022 0.160241 13 1 0 0.793550 1.253081 -1.306180 14 6 0 1.361750 -1.190544 -0.319130 15 1 0 0.896795 -1.300163 -1.278257 16 1 0 1.765276 -2.086555 0.114676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316840 2.074360 0.000000 4 H 2.094957 2.422724 1.074177 0.000000 5 H 2.091349 3.040856 1.071505 1.820146 0.000000 6 C 1.505378 2.207970 2.483234 3.469769 2.731303 7 H 2.142944 3.042170 2.696003 3.757162 2.555487 8 H 2.147645 2.430438 3.336691 4.229450 3.715491 9 C 2.928360 3.677042 3.029812 3.827777 2.835284 10 H 3.677039 4.556470 3.611380 4.455866 3.102870 11 C 2.518075 3.079810 3.250060 4.155089 3.363230 12 H 3.446892 4.011017 4.200850 5.164280 4.172401 13 H 2.763599 2.952588 3.641333 4.372780 4.006957 14 C 3.029821 3.611391 2.796465 3.258204 2.767785 15 H 2.835297 3.102886 2.767790 3.008827 3.122404 16 H 3.827786 4.455877 3.258207 3.536513 3.008825 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.084029 1.753898 0.000000 9 C 2.518077 2.763603 3.446893 0.000000 10 H 3.079809 2.952588 4.011017 1.075939 0.000000 11 C 1.574805 2.177524 2.181073 1.505378 2.207970 12 H 2.181073 2.481396 2.488254 2.147645 2.430439 13 H 2.177524 3.057140 2.481395 2.142943 3.042171 14 C 3.250068 3.641343 4.200856 1.316840 2.074360 15 H 3.363240 4.006969 4.172408 2.091349 3.040856 16 H 4.155097 4.372791 5.164286 2.094957 2.422724 11 12 13 14 15 11 C 0.000000 12 H 1.084029 0.000000 13 H 1.083645 1.753898 0.000000 14 C 2.483234 3.336690 2.696000 0.000000 15 H 2.731303 3.715489 2.555482 1.071505 0.000000 16 H 3.469770 4.229449 3.757159 1.074177 1.820146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204271 3.5400641 2.2866203 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3043778633 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.678397164 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 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=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075615 0.000530426 0.000098629 2 1 -0.000315342 0.000292361 0.000064533 3 6 -0.011856606 0.000722041 0.001009676 4 1 -0.001600294 0.000425823 0.000242584 5 1 -0.000912713 -0.000189687 0.000006810 6 6 0.000866804 -0.001469071 0.000830128 7 1 0.000162507 -0.000275118 0.000071811 8 1 0.000076477 -0.000042904 0.000267165 9 6 0.003075306 0.000532730 -0.000098708 10 1 0.000315139 0.000292589 -0.000064538 11 6 -0.000865600 -0.001469512 -0.000830144 12 1 -0.000076445 -0.000042946 -0.000267141 13 1 -0.000162289 -0.000275197 -0.000071812 14 6 0.011855879 0.000730543 -0.001009620 15 1 0.000912835 -0.000189031 -0.000006807 16 1 0.001599957 0.000426955 -0.000242564 ------------------------------------------------------------------- Cartesian Forces: Max 0.011856606 RMS 0.002578048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006288598 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71261 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442767 -0.024553 -0.289370 2 1 0 -1.908573 0.052424 -1.256247 3 6 0 -1.389017 -1.189698 0.321497 4 1 0 -1.809730 -2.078851 -0.109928 5 1 0 -0.921764 -1.305873 1.278994 6 6 0 -0.753291 1.211185 0.226144 7 1 0 -0.789533 1.244205 1.308746 8 1 0 -1.232383 2.107204 -0.152050 9 6 0 1.442781 -0.023534 0.289372 10 1 0 1.908528 0.053777 1.256250 11 6 0 0.752432 1.211714 -0.226149 12 1 0 1.230892 2.108074 0.152039 13 1 0 0.788650 1.244752 -1.308751 14 6 0 1.389862 -1.188718 -0.321493 15 1 0 0.922696 -1.305226 -1.278992 16 1 0 1.811206 -2.077570 0.109936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316666 2.074147 0.000000 4 H 2.094516 2.422014 1.074113 0.000000 5 H 2.091169 3.040758 1.071738 1.820738 0.000000 6 C 1.506048 2.207914 2.485454 3.471793 2.733579 7 H 2.142530 3.041673 2.694054 3.754482 2.553677 8 H 2.146511 2.428704 3.334419 4.225892 3.713956 9 C 2.943014 3.691379 3.062687 3.868152 2.866151 10 H 3.691376 4.569781 3.646066 4.498888 3.140018 11 C 2.520169 3.079935 3.263817 4.172050 3.377370 12 H 3.448390 4.008142 4.215203 5.181153 4.190344 13 H 2.762155 2.949477 3.650547 4.385784 4.015922 14 C 3.062695 3.646076 2.852298 3.327835 2.814054 15 H 2.866163 3.140034 2.814059 3.071052 3.153621 16 H 3.868160 4.498898 3.327837 3.627605 3.071048 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753513 0.000000 9 C 2.520171 2.762158 3.448391 0.000000 10 H 3.079934 2.949476 4.008141 1.075989 0.000000 11 C 1.572186 2.175917 2.178734 1.506048 2.207914 12 H 2.178734 2.483216 2.481973 2.146511 2.428705 13 H 2.175916 3.056461 2.483215 2.142530 3.041674 14 C 3.263824 3.650556 4.215209 1.316666 2.074146 15 H 3.377379 4.015933 4.190351 2.091169 3.040758 16 H 4.172057 4.385793 5.181159 2.094516 2.422014 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 H 1.083712 1.753513 0.000000 14 C 2.485454 3.334418 2.694051 0.000000 15 H 2.733580 3.713954 2.553673 1.071738 0.000000 16 H 3.471793 4.225891 3.754480 1.074113 1.820738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363452 3.4712495 2.2623554 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7601834550 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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) = -231.680115877 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 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=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002884818 0.000528679 0.000157682 2 1 -0.000256697 0.000267664 0.000048447 3 6 -0.010390019 0.000728327 0.000716151 4 1 -0.001355286 0.000384168 0.000170361 5 1 -0.000848709 -0.000161169 0.000013460 6 6 0.000712899 -0.001437659 0.000942456 7 1 0.000166157 -0.000274513 0.000077692 8 1 0.000071753 -0.000040916 0.000280540 9 6 0.002884507 0.000530826 -0.000157736 10 1 0.000256514 0.000267850 -0.000048452 11 6 -0.000711753 -0.001438034 -0.000942469 12 1 -0.000071722 -0.000040957 -0.000280525 13 1 -0.000165945 -0.000274605 -0.000077693 14 6 0.010389325 0.000735772 -0.000716110 15 1 0.000848810 -0.000160557 -0.000013457 16 1 0.001354986 0.000385126 -0.000170348 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390019 RMS 0.002274662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006258153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.02692 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450638 -0.022736 -0.288980 2 1 0 -1.916611 0.061123 -1.255262 3 6 0 -1.416985 -1.187690 0.323421 4 1 0 -1.854029 -2.069581 -0.106517 5 1 0 -0.949065 -1.310816 1.279984 6 6 0 -0.751325 1.207117 0.228990 7 1 0 -0.783798 1.234815 1.311924 8 1 0 -1.230184 2.106276 -0.142359 9 6 0 1.450651 -0.021711 0.288982 10 1 0 1.916560 0.062482 1.255266 11 6 0 0.750469 1.207645 -0.228995 12 1 0 1.228694 2.107144 0.142348 13 1 0 0.782922 1.235359 -1.311929 14 6 0 1.417828 -1.186689 -0.323418 15 1 0 0.950000 -1.310150 -1.279982 16 1 0 1.855497 -2.068269 0.106525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094181 2.421453 1.074052 0.000000 5 H 2.091022 3.040696 1.071971 1.821283 0.000000 6 C 1.506609 2.207759 2.487392 3.473510 2.735631 7 H 2.142196 3.041589 2.691949 3.751853 2.551189 8 H 2.145411 2.427424 3.331975 4.222351 3.711954 9 C 2.958296 3.705402 3.095808 3.907826 2.898709 10 H 3.705399 4.582134 3.680188 4.540648 3.177792 11 C 2.522361 3.079132 3.277293 4.187914 3.392355 12 H 3.449819 4.004055 4.229460 5.197129 4.209429 13 H 2.760076 2.944405 3.658569 4.396494 4.025021 14 C 3.095815 3.680198 2.907674 3.395820 2.861553 15 H 2.898720 3.177807 2.861558 3.133103 3.187455 16 H 3.907832 4.540658 3.395821 3.715638 3.133098 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753181 0.000000 9 C 2.522363 2.760078 3.449820 0.000000 10 H 3.079130 2.944403 4.004054 1.076041 0.000000 11 C 1.570075 2.174659 2.176701 1.506609 2.207758 12 H 2.176701 2.485757 2.475305 2.145411 2.427425 13 H 2.174659 3.056013 2.485757 2.142195 3.041589 14 C 3.277299 3.658576 4.229464 1.316543 2.073982 15 H 3.392364 4.025031 4.209436 2.091022 3.040696 16 H 4.187920 4.396502 5.197133 2.094181 2.421453 11 12 13 14 15 11 C 0.000000 12 H 1.084293 0.000000 13 H 1.083775 1.753181 0.000000 14 C 2.487393 3.331974 2.691947 0.000000 15 H 2.735631 3.711952 2.551186 1.071971 0.000000 16 H 3.473511 4.222350 3.751851 1.074052 1.821283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539765 3.4037345 2.2384535 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2283006349 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.681628965 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 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=4700392. 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= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002617364 0.000513566 0.000200094 2 1 -0.000198987 0.000243399 0.000034991 3 6 -0.009093213 0.000721933 0.000485528 4 1 -0.001147539 0.000344956 0.000111249 5 1 -0.000785277 -0.000136466 0.000017082 6 6 0.000617019 -0.001379262 0.001030858 7 1 0.000170227 -0.000272121 0.000079976 8 1 0.000067252 -0.000040748 0.000291360 9 6 0.002617058 0.000515504 -0.000200131 10 1 0.000198821 0.000243543 -0.000034995 11 6 -0.000615945 -0.001379602 -0.001030866 12 1 -0.000067222 -0.000040788 -0.000291349 13 1 -0.000170021 -0.000272223 -0.000079977 14 6 0.009092557 0.000728442 -0.000485499 15 1 0.000785360 -0.000135900 -0.000017079 16 1 0.001147273 0.000345766 -0.000111241 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093213 RMS 0.002003400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006314676 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34123 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458638 -0.020738 -0.288432 2 1 0 -1.923549 0.070126 -1.254654 3 6 0 -1.444791 -1.185487 0.324934 4 1 0 -1.896753 -2.060030 -0.104446 5 1 0 -0.977723 -1.315626 1.281239 6 6 0 -0.749344 1.202708 0.232466 7 1 0 -0.777120 1.224304 1.315731 8 1 0 -1.227945 2.105348 -0.131058 9 6 0 1.458650 -0.019707 0.288433 10 1 0 1.923492 0.071490 1.254657 11 6 0 0.748492 1.203236 -0.232471 12 1 0 1.226455 2.106214 0.131047 13 1 0 0.776252 1.224844 -1.315736 14 6 0 1.445633 -1.184467 -0.324930 15 1 0 0.978661 -1.314940 -1.281237 16 1 0 1.898213 -2.058687 0.104454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316453 2.073854 0.000000 4 H 2.093921 2.421004 1.073993 0.000000 5 H 2.090905 3.040667 1.072199 1.821778 0.000000 6 C 1.507068 2.207493 2.489111 3.474984 2.737534 7 H 2.141946 3.041924 2.689713 3.749310 2.548073 8 H 2.144348 2.426615 3.329346 4.218813 3.709482 9 C 2.973777 3.718664 3.128954 3.946645 2.932744 10 H 3.718661 4.593079 3.713450 4.580918 3.215875 11 C 2.524414 3.077109 3.290469 4.202691 3.408197 12 H 3.451031 3.998544 4.243636 5.212243 4.229697 13 H 2.757093 2.937011 3.665314 4.404835 4.034191 14 C 3.128960 3.713459 2.962579 3.462191 2.910264 15 H 2.932754 3.215889 2.910269 3.194996 3.223930 16 H 3.946650 4.580927 3.462192 3.800712 3.194992 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084419 1.752906 0.000000 9 C 2.524415 2.757095 3.451032 0.000000 10 H 3.077107 2.937008 3.998542 1.076097 0.000000 11 C 1.568337 2.173676 2.174946 1.507068 2.207493 12 H 2.174946 2.489087 2.468355 2.144347 2.426616 13 H 2.173675 3.055746 2.489087 2.141946 3.041925 14 C 3.290474 3.665320 4.243640 1.316453 2.073854 15 H 3.408204 4.034200 4.229703 2.090905 3.040667 16 H 4.202696 4.404842 5.212247 2.093921 2.421004 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.083836 1.752906 0.000000 14 C 2.489112 3.329345 2.689711 0.000000 15 H 2.737534 3.709481 2.548070 1.072199 0.000000 16 H 3.474985 4.218812 3.749308 1.073993 1.821778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731648 3.3379840 2.2150950 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7134866055 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.682960333 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 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=4700392. 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= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002313479 0.000486201 0.000231180 2 1 -0.000144445 0.000219230 0.000024335 3 6 -0.007949183 0.000707213 0.000307531 4 1 -0.000971536 0.000308943 0.000063783 5 1 -0.000724430 -0.000114702 0.000018412 6 6 0.000553953 -0.001301460 0.001093650 7 1 0.000172828 -0.000267267 0.000078360 8 1 0.000063068 -0.000042273 0.000298353 9 6 0.002313184 0.000487907 -0.000231206 10 1 0.000144298 0.000219335 -0.000024340 11 6 -0.000552959 -0.001301782 -0.001093654 12 1 -0.000063037 -0.000042312 -0.000298345 13 1 -0.000172629 -0.000267376 -0.000078360 14 6 0.007948567 0.000712894 -0.000307510 15 1 0.000724499 -0.000114181 -0.000018409 16 1 0.000971302 0.000309629 -0.000063778 ------------------------------------------------------------------- Cartesian Forces: Max 0.007949183 RMS 0.001761575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006526235 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65554 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466583 -0.018581 -0.287725 2 1 0 -1.929147 0.079366 -1.254448 3 6 0 -1.472420 -1.183096 0.326068 4 1 0 -1.937967 -2.050222 -0.103700 5 1 0 -1.007708 -1.320296 1.282782 6 6 0 -0.747288 1.197996 0.236590 7 1 0 -0.769441 1.212658 1.320158 8 1 0 -1.225692 2.104396 -0.118092 9 6 0 1.466594 -0.017544 0.287727 10 1 0 1.929084 0.080734 1.254451 11 6 0 0.746439 1.198522 -0.236595 12 1 0 1.224203 2.105261 0.118082 13 1 0 0.768581 1.213193 -1.320163 14 6 0 1.473260 -1.182055 -0.326064 15 1 0 1.008649 -1.319588 -1.282779 16 1 0 1.939420 -2.048850 0.103709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073750 0.000000 4 H 2.093712 2.420629 1.073938 0.000000 5 H 2.090818 3.040664 1.072420 1.822226 0.000000 6 C 1.507433 2.207106 2.490667 3.476268 2.739367 7 H 2.141786 3.042673 2.687384 3.746894 2.544410 8 H 2.143323 2.426293 3.326522 4.215257 3.706545 9 C 2.989093 3.730784 3.161928 3.984473 2.968074 10 H 3.730781 4.602229 3.745583 4.619483 3.253987 11 C 2.526148 3.073645 3.303336 4.216401 3.424906 12 H 3.451915 3.991454 4.257737 5.226523 4.251164 13 H 2.753027 2.927049 3.670744 4.410790 4.043401 14 C 3.161933 3.745591 3.017003 3.526985 2.960185 15 H 2.968084 3.254000 2.960189 3.256777 3.263096 16 H 3.984478 4.619491 3.526985 3.882930 3.256772 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752690 0.000000 9 C 2.526149 2.753028 3.451916 0.000000 10 H 3.073643 2.927047 3.991452 1.076156 0.000000 11 C 1.566883 2.172918 2.173465 1.507433 2.207106 12 H 2.173465 2.493260 2.461253 2.143323 2.426293 13 H 2.172917 3.055619 2.493259 2.141786 3.042674 14 C 3.303340 3.670750 4.257741 1.316385 2.073750 15 H 3.424912 4.043408 4.251169 2.090818 3.040664 16 H 4.216405 4.410795 5.226526 2.093712 2.420629 11 12 13 14 15 11 C 0.000000 12 H 1.084541 0.000000 13 H 1.083893 1.752690 0.000000 14 C 2.490667 3.326521 2.687382 0.000000 15 H 2.739367 3.706543 2.544408 1.072420 0.000000 16 H 3.476268 4.215256 3.746892 1.073938 1.822226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937703 3.2743165 2.1924125 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2190964088 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. 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) = -231.684131426 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 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=4700308. 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= 4.94D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003033 0.000448227 0.000253465 2 1 -0.000095224 0.000195098 0.000016805 3 6 -0.006941581 0.000687797 0.000174099 4 1 -0.000822561 0.000276452 0.000026954 5 1 -0.000666690 -0.000095043 0.000017643 6 6 0.000508973 -0.001211325 0.001127565 7 1 0.000172697 -0.000259432 0.000072672 8 1 0.000059648 -0.000045320 0.000300308 9 6 0.002002758 0.000449699 -0.000253486 10 1 0.000095094 0.000195168 -0.000016809 11 6 -0.000508063 -0.001211634 -0.001127566 12 1 -0.000059615 -0.000045358 -0.000300303 13 1 -0.000172507 -0.000259545 -0.000072672 14 6 0.006941003 0.000692750 -0.000174084 15 1 0.000666746 -0.000094565 -0.000017640 16 1 0.000822354 0.000277032 -0.000026952 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941581 RMS 0.001546725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006987698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.96986 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474329 -0.016295 -0.286862 2 1 0 -1.933242 0.088753 -1.254648 3 6 0 -1.499856 -1.180515 0.326867 4 1 0 -1.977746 -2.040177 -0.104218 5 1 0 -1.038972 -1.324792 1.284629 6 6 0 -0.745116 1.193016 0.241342 7 1 0 -0.760767 1.199915 1.325156 8 1 0 -1.223437 2.103387 -0.103499 9 6 0 1.474338 -0.015253 0.286864 10 1 0 1.933172 0.090124 1.254651 11 6 0 0.744271 1.193541 -0.241347 12 1 0 1.221949 2.104251 0.103489 13 1 0 0.759917 1.200445 -1.325161 14 6 0 1.500693 -1.179455 -0.326863 15 1 0 1.039915 -1.324061 -1.284626 16 1 0 1.979191 -2.038777 0.104227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073657 0.000000 4 H 2.093534 2.420291 1.073887 0.000000 5 H 2.090761 3.040683 1.072631 1.822627 0.000000 6 C 1.507709 2.206587 2.492107 3.477402 2.741196 7 H 2.141715 3.043808 2.685010 3.744642 2.540312 8 H 2.142341 2.426462 3.323497 4.211663 3.703152 9 C 3.003964 3.741480 3.194568 4.021212 3.004522 10 H 3.741477 4.609310 3.776372 4.656177 3.291888 11 C 2.527441 3.068616 3.315888 4.229079 3.442463 12 H 3.452391 3.982712 4.271745 5.239988 4.273779 13 H 2.747794 2.914435 3.674879 4.414422 4.052631 14 C 3.194573 3.776380 3.070938 3.590258 3.011300 15 H 3.004531 3.291900 3.011304 3.318503 3.304972 16 H 4.021216 4.656184 3.590258 3.962424 3.318498 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084658 1.752535 0.000000 9 C 2.527441 2.747795 3.452392 0.000000 10 H 3.068614 2.914432 3.982711 1.076218 0.000000 11 C 1.565650 2.172351 2.172256 1.507709 2.206587 12 H 2.172256 2.498290 2.454131 2.142340 2.426463 13 H 2.172351 3.055594 2.498290 2.141714 3.043808 14 C 3.315891 3.674884 4.271748 1.316329 2.073657 15 H 3.442469 4.052638 4.273784 2.090761 3.040683 16 H 4.229082 4.414427 5.239990 2.093534 2.420291 11 12 13 14 15 11 C 0.000000 12 H 1.084658 0.000000 13 H 1.083948 1.752535 0.000000 14 C 2.492107 3.323496 2.685009 0.000000 15 H 2.741196 3.703151 2.540310 1.072631 0.000000 16 H 3.477402 4.211662 3.744641 1.073887 1.822627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156866 3.2129152 2.1704912 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7472644169 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. 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) = -231.685161222 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 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=4700244. 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= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707144 0.000401358 0.000267823 2 1 -0.000053052 0.000171079 0.000012569 3 6 -0.006054923 0.000666190 0.000078772 4 1 -0.000696591 0.000247570 -0.000000001 5 1 -0.000611790 -0.000076864 0.000014870 6 6 0.000472515 -0.001114540 0.001129803 7 1 0.000168993 -0.000248280 0.000063134 8 1 0.000057265 -0.000049556 0.000296277 9 6 0.001706897 0.000402608 -0.000267841 10 1 0.000052939 0.000171120 -0.000012573 11 6 -0.000471689 -0.001114837 -0.001129801 12 1 -0.000057230 -0.000049593 -0.000296273 13 1 -0.000168813 -0.000248392 -0.000063134 14 6 0.006054381 0.000670502 -0.000078761 15 1 0.000611834 -0.000076427 -0.000014867 16 1 0.000696408 0.000248062 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006054923 RMS 0.001356277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007810660 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28417 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481779 -0.013919 -0.285848 2 1 0 -1.935777 0.098175 -1.255233 3 6 0 -1.527091 -1.177737 0.327391 4 1 0 -2.016195 -2.029905 -0.105877 5 1 0 -1.071439 -1.329058 1.286791 6 6 0 -0.742809 1.187800 0.246663 7 1 0 -0.751179 1.186170 1.330629 8 1 0 -1.221172 2.102281 -0.087426 9 6 0 1.481787 -0.012870 0.285849 10 1 0 1.935701 0.099548 1.255236 11 6 0 0.741968 1.188323 -0.246668 12 1 0 1.219685 2.103144 0.087416 13 1 0 0.750339 1.186693 -1.330634 14 6 0 1.527926 -1.176658 -0.327387 15 1 0 1.072385 -1.328305 -1.286788 16 1 0 2.017632 -2.028478 0.105885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316278 2.073566 0.000000 4 H 2.093368 2.419961 1.073840 0.000000 5 H 2.090733 3.040718 1.072831 1.822985 0.000000 6 C 1.507903 2.205934 2.493468 3.478422 2.743071 7 H 2.141725 3.045273 2.682645 3.742586 2.535915 8 H 2.141399 2.427113 3.320268 4.208012 3.699322 9 C 3.018205 3.750601 3.226761 4.056816 3.041907 10 H 3.750598 4.614195 3.805691 4.690914 3.329384 11 C 2.528235 3.062016 3.328125 4.240787 3.460802 12 H 3.452417 3.972347 4.285621 5.252654 4.297413 13 H 2.741423 2.899271 3.677807 4.415908 4.061871 14 C 3.226766 3.805698 3.124399 3.652108 3.063575 15 H 3.041915 3.329396 3.063580 3.380254 3.349521 16 H 4.056819 4.690921 3.652108 4.039382 3.380249 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752436 0.000000 9 C 2.528235 2.741423 3.452417 0.000000 10 H 3.062014 2.899268 3.972345 1.076284 0.000000 11 C 1.564589 2.171948 2.171312 1.507903 2.205934 12 H 2.171312 2.504141 2.447111 2.141399 2.427113 13 H 2.171948 3.055631 2.504141 2.141725 3.045274 14 C 3.328128 3.677811 4.285624 1.316278 2.073566 15 H 3.460807 4.061877 4.297417 2.090733 3.040718 16 H 4.240790 4.415912 5.252656 2.093368 2.419961 11 12 13 14 15 11 C 0.000000 12 H 1.084768 0.000000 13 H 1.084000 1.752436 0.000000 14 C 2.493468 3.320268 2.682644 0.000000 15 H 2.743072 3.699321 2.535912 1.072831 0.000000 16 H 3.478422 4.208011 3.742585 1.073840 1.822985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388516 3.1538258 2.1493625 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2988112875 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.686066154 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 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=4700118. 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= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439365 0.000347279 0.000274430 2 1 -0.000019033 0.000147316 0.000011441 3 6 -0.005274534 0.000643790 0.000016088 4 1 -0.000590130 0.000222167 -0.000017875 5 1 -0.000559132 -0.000059777 0.000010379 6 6 0.000438145 -0.001015268 0.001099156 7 1 0.000161273 -0.000233678 0.000050482 8 1 0.000055865 -0.000054431 0.000285685 9 6 0.001439149 0.000348331 -0.000274446 10 1 0.000018936 0.000147332 -0.000011444 11 6 -0.000437401 -0.001015551 -0.001099151 12 1 -0.000055827 -0.000054468 -0.000285681 13 1 -0.000161105 -0.000233786 -0.000050482 14 6 0.005274025 0.000647540 -0.000016080 15 1 0.000559165 -0.000059379 -0.000010376 16 1 0.000589967 0.000222584 0.000017875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005274534 RMS 0.001187453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009079772 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59849 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488890 -0.011497 -0.284694 2 1 0 -1.936805 0.107505 -1.256160 3 6 0 -1.554136 -1.174750 0.327714 4 1 0 -2.053461 -2.019409 -0.108483 5 1 0 -1.105004 -1.333016 1.289274 6 6 0 -0.740372 1.182376 0.252450 7 1 0 -0.740836 1.171575 1.336442 8 1 0 -1.218871 2.101031 -0.070129 9 6 0 1.488896 -0.010444 0.284695 10 1 0 1.936723 0.108879 1.256162 11 6 0 0.739534 1.182897 -0.252455 12 1 0 1.217385 2.101892 0.070120 13 1 0 0.740006 1.172091 -1.336447 14 6 0 1.554969 -1.173652 -0.327710 15 1 0 1.105953 -1.332239 -1.289271 16 1 0 2.054891 -2.017956 0.108491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316228 2.073468 0.000000 4 H 2.093204 2.419615 1.073798 0.000000 5 H 2.090731 3.040761 1.073017 1.823302 0.000000 6 C 1.508024 2.205153 2.494778 3.479354 2.745025 7 H 2.141804 3.046994 2.680341 3.740745 2.531367 8 H 2.140496 2.428218 3.316839 4.204288 3.695081 9 C 3.031735 3.758134 3.258452 4.091311 3.080049 10 H 3.758132 4.616923 3.833512 4.723710 3.366343 11 C 2.528536 3.053962 3.340063 4.251625 3.479809 12 H 3.451990 3.960493 4.299310 5.264547 4.321855 13 H 2.734053 2.881858 3.679699 4.415544 4.071122 14 C 3.258456 3.833519 3.177439 3.712699 3.116969 15 H 3.080056 3.366353 3.116973 3.442145 3.396650 16 H 4.091314 4.723716 3.712699 4.114077 3.442140 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752385 0.000000 9 C 2.528536 2.734053 3.451990 0.000000 10 H 3.053960 2.881855 3.960492 1.076353 0.000000 11 C 1.563666 2.171685 2.170614 1.508024 2.205153 12 H 2.170614 2.510715 2.440290 2.140496 2.428219 13 H 2.171685 3.055688 2.510715 2.141804 3.046994 14 C 3.340066 3.679702 4.299312 1.316228 2.073468 15 H 3.479814 4.071128 4.321858 2.090731 3.040761 16 H 4.251628 4.415547 5.264549 2.093204 2.419615 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.084047 1.752385 0.000000 14 C 2.494779 3.316839 2.680340 0.000000 15 H 2.745025 3.695080 2.531365 1.073017 0.000000 16 H 3.479354 4.204288 3.740744 1.073798 1.823302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632517 3.0969572 2.1289987 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8731205504 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.686860083 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 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=4700118. 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= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.13D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206630 0.000287598 0.000273363 2 1 0.000006531 0.000123958 0.000012792 3 6 -0.004586498 0.000621228 -0.000018881 4 1 -0.000500001 0.000199859 -0.000027703 5 1 -0.000508187 -0.000043570 0.000004769 6 6 0.000401662 -0.000916374 0.001036749 7 1 0.000149528 -0.000215735 0.000035925 8 1 0.000055087 -0.000059186 0.000268447 9 6 0.001206452 0.000288478 -0.000273377 10 1 -0.000006611 0.000123956 -0.000012795 11 6 -0.000400996 -0.000916639 -0.001036742 12 1 -0.000055045 -0.000059223 -0.000268444 13 1 -0.000149373 -0.000215837 -0.000035925 14 6 0.004586017 0.000624483 0.000018887 15 1 0.000508210 -0.000043210 -0.000004767 16 1 0.000499856 0.000200213 0.000027703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586498 RMS 0.001037357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010819213 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91282 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495666 -0.009085 -0.283421 2 1 0 -1.936468 0.116597 -1.257375 3 6 0 -1.581025 -1.171531 0.327933 4 1 0 -2.089731 -2.008688 -0.111781 5 1 0 -1.139556 -1.336560 1.292092 6 6 0 -0.737827 1.176767 0.258561 7 1 0 -0.729964 1.156330 1.342428 8 1 0 -1.216502 2.099588 -0.051968 9 6 0 1.495671 -0.008027 0.283422 10 1 0 1.936380 0.117970 1.257376 11 6 0 0.736993 1.177287 -0.258566 12 1 0 1.215016 2.100447 0.051958 13 1 0 0.729145 1.156839 -1.342433 14 6 0 1.581855 -1.170414 -0.327928 15 1 0 1.140506 -1.335758 -1.292089 16 1 0 2.091152 -2.007209 0.111790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073358 0.000000 4 H 2.093033 2.419238 1.073761 0.000000 5 H 2.090753 3.040808 1.073188 1.823581 0.000000 6 C 1.508082 2.204260 2.496057 3.480219 2.747069 7 H 2.141933 3.048880 2.678142 3.739122 2.526816 8 H 2.139627 2.429734 3.313219 4.200481 3.690464 9 C 3.044570 3.764195 3.289647 4.124795 3.118788 10 H 3.764192 4.617676 3.859899 4.754665 3.402683 11 C 2.528412 3.044680 3.351736 4.261731 3.499344 12 H 3.451145 3.947387 4.312754 5.275714 4.346833 13 H 2.725925 2.862661 3.680803 4.413743 4.080417 14 C 3.289651 3.859905 3.230165 3.772263 3.171459 15 H 3.118794 3.402692 3.171462 3.504339 3.446255 16 H 4.124798 4.754670 3.772262 4.186857 3.504335 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528412 2.725925 3.451145 0.000000 10 H 3.044678 2.862659 3.947386 1.076423 0.000000 11 C 1.562855 2.171540 2.170130 1.508082 2.204260 12 H 2.170130 2.517859 2.433738 2.139627 2.429735 13 H 2.171540 3.055728 2.517859 2.141933 3.048881 14 C 3.351739 3.680806 4.312756 1.316176 2.073358 15 H 3.499348 4.080421 4.346836 2.090753 3.040808 16 H 4.261733 4.413745 5.275715 2.093033 2.419238 11 12 13 14 15 11 C 0.000000 12 H 1.084968 0.000000 13 H 1.084088 1.752368 0.000000 14 C 2.496057 3.313218 2.678141 0.000000 15 H 2.747069 3.690463 2.526814 1.073188 0.000000 16 H 3.480219 4.200480 3.739121 1.073761 1.823581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889201 3.0420970 2.1093170 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4681738441 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 off. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. 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) = -231.687554466 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 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=4700012. 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= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010139 0.000223910 0.000264855 2 1 0.000024058 0.000101150 0.000015710 3 6 -0.003977743 0.000598676 -0.000030845 4 1 -0.000423454 0.000180082 -0.000030768 5 1 -0.000458548 -0.000028159 -0.000001178 6 6 0.000360928 -0.000819668 0.000946180 7 1 0.000134178 -0.000194884 0.000020976 8 1 0.000054335 -0.000063006 0.000245065 9 6 0.001010002 0.000224646 -0.000264867 10 1 -0.000024123 0.000101136 -0.000015712 11 6 -0.000360337 -0.000819909 -0.000946173 12 1 -0.000054291 -0.000063043 -0.000245063 13 1 -0.000134039 -0.000194976 -0.000020976 14 6 0.003977287 0.000601496 0.000030849 15 1 0.000458561 -0.000027835 0.000001179 16 1 0.000423324 0.000180382 0.000030768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977743 RMS 0.000903187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012983000 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22716 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502145 -0.006745 -0.282063 2 1 0 -1.934965 0.125281 -1.258831 3 6 0 -1.607815 -1.168052 0.328163 4 1 0 -2.125220 -1.997738 -0.115463 5 1 0 -1.174989 -1.339555 1.295280 6 6 0 -0.735217 1.170995 0.264828 7 1 0 -0.718847 1.140676 1.348403 8 1 0 -1.214030 2.097903 -0.033377 9 6 0 1.502149 -0.005682 0.282064 10 1 0 1.934871 0.126654 1.258833 11 6 0 0.734387 1.171513 -0.264833 12 1 0 1.212545 2.098761 0.033367 13 1 0 0.718039 1.141177 -1.348408 14 6 0 1.608642 -1.166916 -0.328158 15 1 0 1.175941 -1.338728 -1.295276 16 1 0 2.126634 -1.996233 0.115471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073231 0.000000 4 H 2.092852 2.418822 1.073727 0.000000 5 H 2.090795 3.040853 1.073343 1.823825 0.000000 6 C 1.508092 2.203281 2.497315 3.481034 2.749199 7 H 2.142091 3.050842 2.676075 3.737704 2.522387 8 H 2.138785 2.431609 3.309417 4.196580 3.685508 9 C 3.056799 3.768986 3.320407 4.157417 3.157988 10 H 3.768984 4.616737 3.884975 4.783938 3.438361 11 C 2.527977 3.034481 3.363201 4.271278 3.519252 12 H 3.449956 3.933346 4.325899 5.286220 4.372043 13 H 2.717358 2.842270 3.681443 4.411016 4.089825 14 C 3.320410 3.884981 3.282736 3.831087 3.227067 15 H 3.157994 3.438370 3.227070 3.567060 3.498264 16 H 4.157419 4.783943 3.831087 4.258120 3.567056 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527977 2.717358 3.449956 0.000000 10 H 3.034479 2.842267 3.933345 1.076494 0.000000 11 C 1.562138 2.171490 2.169815 1.508092 2.203281 12 H 2.169815 2.525375 2.427493 2.138785 2.431610 13 H 2.171490 3.055721 2.525375 2.142091 3.050843 14 C 3.363203 3.681446 4.325900 1.316121 2.073231 15 H 3.519255 4.089829 4.372046 2.090795 3.040853 16 H 4.271280 4.411018 5.286222 2.092852 2.418822 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 H 1.084123 1.752371 0.000000 14 C 2.497315 3.309416 2.676075 0.000000 15 H 2.749199 3.685507 2.522385 1.073343 0.000000 16 H 3.481034 4.196579 3.737703 1.073727 1.823825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159300 2.9889466 2.0901925 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0808344221 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. 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) = -231.688158750 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 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=4699898. 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= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846793 0.000157708 0.000249524 2 1 0.000034723 0.000079011 0.000019173 3 6 -0.003436385 0.000576204 -0.000024475 4 1 -0.000357992 0.000162168 -0.000028600 5 1 -0.000410204 -0.000013491 -0.000006648 6 6 0.000315464 -0.000726254 0.000833481 7 1 0.000116062 -0.000171840 0.000007181 8 1 0.000052963 -0.000065126 0.000216636 9 6 0.000846699 0.000158324 -0.000249535 10 1 -0.000034773 0.000078989 -0.000019174 11 6 -0.000314943 -0.000726467 -0.000833474 12 1 -0.000052917 -0.000065162 -0.000216634 13 1 -0.000115940 -0.000171919 -0.000007180 14 6 0.003435953 0.000578637 0.000024478 15 1 0.000410207 -0.000013202 0.000006649 16 1 0.000357875 0.000162422 0.000028599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436385 RMS 0.000782510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015496081 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54151 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508382 -0.004551 -0.280663 2 1 0 -1.932488 0.133356 -1.260512 3 6 0 -1.634579 -1.164277 0.328544 4 1 0 -2.160143 -1.986560 -0.119181 5 1 0 -1.211236 -1.341827 1.298916 6 6 0 -0.732600 1.165078 0.271061 7 1 0 -0.707807 1.124877 1.354183 8 1 0 -1.211434 2.095936 -0.014845 9 6 0 1.508383 -0.003483 0.280664 10 1 0 1.932390 0.134727 1.260514 11 6 0 0.731775 1.165594 -0.271066 12 1 0 1.209951 2.096792 0.014836 13 1 0 0.707011 1.125371 -1.354188 14 6 0 1.635404 -1.163121 -0.328539 15 1 0 1.212189 -1.340974 -1.298912 16 1 0 2.161549 -1.985031 0.119189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.092661 2.418369 1.073697 0.000000 5 H 2.090855 3.040895 1.073483 1.824035 0.000000 6 C 1.508068 2.202249 2.498552 3.481809 2.751391 7 H 2.142254 3.052801 2.674148 3.736459 2.518159 8 H 2.137962 2.433788 3.305443 4.192578 3.680242 9 C 3.068544 3.772738 3.350813 4.189338 3.197551 10 H 3.772736 4.614418 3.908868 4.811678 3.473337 11 C 2.527377 3.023710 3.374532 4.280460 3.539392 12 H 3.448521 3.918740 4.338702 5.296155 4.397170 13 H 2.708716 2.821316 3.681999 4.407939 4.099475 14 C 3.350816 3.908872 3.335348 3.889480 3.283886 15 H 3.197556 3.473345 3.283889 3.630588 3.552703 16 H 4.189341 4.811682 3.889480 4.328261 3.630584 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527377 2.708716 3.448521 0.000000 10 H 3.023708 2.821314 3.918739 1.076563 0.000000 11 C 1.561505 2.171518 2.169619 1.508068 2.202249 12 H 2.169619 2.533035 2.421568 2.137962 2.433789 13 H 2.171518 3.055648 2.533035 2.142254 3.052801 14 C 3.374534 3.682001 4.338703 1.316064 2.073089 15 H 3.539396 4.099479 4.397173 2.090855 3.040895 16 H 4.280462 4.407941 5.296156 2.092661 2.418369 11 12 13 14 15 11 C 0.000000 12 H 1.085136 0.000000 13 H 1.084151 1.752380 0.000000 14 C 2.498552 3.305442 2.674148 0.000000 15 H 2.751391 3.680241 2.518158 1.073483 0.000000 16 H 3.481809 4.192577 3.736459 1.073697 1.824035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443794 2.9371742 2.0714825 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7073724430 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. 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) = -231.688680929 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 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=4699696. 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= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710614 0.000090325 0.000228429 2 1 0.000040241 0.000057614 0.000022360 3 6 -0.002952173 0.000554011 -0.000004463 4 1 -0.000301498 0.000145439 -0.000022860 5 1 -0.000363523 0.000000498 -0.000011080 6 6 0.000266289 -0.000636746 0.000706444 7 1 0.000096326 -0.000147538 -0.000004141 8 1 0.000050402 -0.000064988 0.000184750 9 6 0.000710565 0.000090843 -0.000228437 10 1 -0.000040277 0.000057588 -0.000022361 11 6 -0.000265833 -0.000636927 -0.000706438 12 1 -0.000050356 -0.000065022 -0.000184748 13 1 -0.000096221 -0.000147604 0.000004142 14 6 0.002951762 0.000556099 0.000004465 15 1 0.000363517 0.000000754 0.000011080 16 1 0.000301393 0.000145653 0.000022859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952173 RMS 0.000673461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018298042 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.85585 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514417 -0.002587 -0.279280 2 1 0 -1.929165 0.140566 -1.262451 3 6 0 -1.661397 -1.160158 0.329239 4 1 0 -2.194677 -1.975174 -0.122563 5 1 0 -1.248286 -1.343147 1.303143 6 6 0 -0.730048 1.159040 0.277065 7 1 0 -0.697190 1.109217 1.359595 8 1 0 -1.208720 2.093653 0.003106 9 6 0 1.514417 -0.001515 0.279281 10 1 0 1.929062 0.141935 1.262452 11 6 0 0.729227 1.159554 -0.277070 12 1 0 1.207238 2.094507 -0.003115 13 1 0 0.696404 1.109704 -1.359600 14 6 0 1.662218 -1.158984 -0.329235 15 1 0 1.249240 -1.342268 -1.303139 16 1 0 2.196075 -1.973620 0.122571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 H 2.092466 2.417891 1.073669 0.000000 5 H 2.090931 3.040934 1.073608 1.824213 0.000000 6 C 1.508023 2.201200 2.499762 3.482548 2.753606 7 H 2.142401 3.054697 2.672339 3.735336 2.514157 8 H 2.137151 2.436231 3.301297 4.188467 3.674678 9 C 3.079907 3.775631 3.380938 4.220686 3.237407 10 H 3.775629 4.610971 3.931632 4.837938 3.507516 11 C 2.526760 3.012700 3.385817 4.289476 3.559655 12 H 3.446952 3.903952 4.351134 5.305619 4.421920 13 H 2.700373 2.800407 3.682889 4.405120 4.109562 14 C 3.380941 3.931636 3.388216 3.947724 3.342097 15 H 3.237411 3.507522 3.342099 3.695253 3.609757 16 H 4.220688 4.837942 3.947723 4.397590 3.695249 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526760 2.700373 3.446952 0.000000 10 H 3.012699 2.800405 3.903951 1.076631 0.000000 11 C 1.560945 2.171605 2.169488 1.508023 2.201200 12 H 2.169488 2.540594 2.415966 2.137151 2.436232 13 H 2.171605 3.055507 2.540594 2.142401 3.054697 14 C 3.385819 3.682891 4.351135 1.316005 2.072936 15 H 3.559658 4.109565 4.421922 2.090931 3.040934 16 H 4.289478 4.405121 5.305620 2.092466 2.417891 11 12 13 14 15 11 C 0.000000 12 H 1.085211 0.000000 13 H 1.084174 1.752381 0.000000 14 C 2.499762 3.301297 2.672338 0.000000 15 H 2.753606 3.674677 2.514156 1.073608 0.000000 16 H 3.482548 4.188466 3.735335 1.073669 1.824213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743686 2.8864763 2.0530563 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3441493339 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. 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) = -231.689128155 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 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=4699620. 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= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594561 0.000022846 0.000203128 2 1 0.000042600 0.000036961 0.000024923 3 6 -0.002516914 0.000532612 0.000024463 4 1 -0.000252307 0.000129280 -0.000015223 5 1 -0.000319207 0.000013912 -0.000014364 6 6 0.000215473 -0.000551478 0.000573722 7 1 0.000076268 -0.000122996 -0.000012085 8 1 0.000046280 -0.000062316 0.000151284 9 6 0.000594557 0.000023280 -0.000203134 10 1 -0.000042621 0.000036933 -0.000024923 11 6 -0.000215079 -0.000551624 -0.000573716 12 1 -0.000046236 -0.000062348 -0.000151283 13 1 -0.000076181 -0.000123048 0.000012085 14 6 0.002516521 0.000534391 -0.000024462 15 1 0.000319192 0.000014137 0.000014363 16 1 0.000252214 0.000129459 0.000015222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516914 RMS 0.000574847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021407471 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.17018 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520253 -0.000961 -0.277985 2 1 0 -1.924986 0.146582 -1.264746 3 6 0 -1.688333 -1.155641 0.330440 4 1 0 -2.228921 -1.963626 -0.125226 5 1 0 -1.286205 -1.343216 1.308187 6 6 0 -0.727637 1.152913 0.282641 7 1 0 -0.687348 1.093998 1.364481 8 1 0 -1.205924 2.091030 0.019938 9 6 0 1.520253 0.000115 0.277985 10 1 0 1.924879 0.147948 1.264746 11 6 0 0.726821 1.153426 -0.282646 12 1 0 1.204445 2.091882 -0.019948 13 1 0 0.686573 1.094478 -1.364485 14 6 0 1.689151 -1.154448 -0.330436 15 1 0 1.287159 -1.342310 -1.308182 16 1 0 2.230310 -1.962048 0.125235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092271 2.417407 1.073642 0.000000 5 H 2.091020 3.040974 1.073722 1.824361 0.000000 6 C 1.507968 2.200171 2.500929 3.483249 2.755794 7 H 2.142512 3.056498 2.670597 3.734265 2.510341 8 H 2.136349 2.438922 3.296969 4.184235 3.668797 9 C 3.090919 3.777717 3.410798 4.251489 3.277508 10 H 3.777715 4.606495 3.953173 4.862594 3.540695 11 C 2.526257 3.001722 3.397151 4.298511 3.579978 12 H 3.445367 3.889351 4.363180 5.314717 4.446029 13 H 2.692685 2.780054 3.684560 4.403165 4.120362 14 C 3.410800 3.953176 3.441534 4.006016 3.401979 15 H 3.277512 3.540701 3.401981 3.761413 3.669821 16 H 4.251491 4.862597 4.006016 4.466259 3.761411 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085281 1.752366 0.000000 9 C 2.526257 2.692685 3.445367 0.000000 10 H 3.001721 2.780052 3.889350 1.076696 0.000000 11 C 1.560447 2.171734 2.169369 1.507968 2.200171 12 H 2.169369 2.547801 2.410699 2.136349 2.438923 13 H 2.171734 3.055309 2.547801 2.142512 3.056498 14 C 3.397152 3.684562 4.363181 1.315948 2.072778 15 H 3.579980 4.120364 4.446031 2.091020 3.040974 16 H 4.298512 4.403166 5.314718 2.092271 2.417407 11 12 13 14 15 11 C 0.000000 12 H 1.085281 0.000000 13 H 1.084191 1.752366 0.000000 14 C 2.500929 3.296968 2.670596 0.000000 15 H 2.755794 3.668796 2.510340 1.073722 0.000000 16 H 3.483249 4.184235 3.734265 1.073642 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059696 2.8366386 2.0348263 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9883353117 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. 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) = -231.689507281 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 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=4699582. 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= 4.79D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492307 -0.000044065 0.000175730 2 1 0.000043703 0.000016990 0.000027162 3 6 -0.002124731 0.000512912 0.000057671 4 1 -0.000209260 0.000113239 -0.000007218 5 1 -0.000278184 0.000026943 -0.000017100 6 6 0.000165719 -0.000470738 0.000443650 7 1 0.000057163 -0.000099171 -0.000016236 8 1 0.000040483 -0.000057109 0.000118119 9 6 0.000492347 -0.000043705 -0.000175734 10 1 -0.000043711 0.000016961 -0.000027162 11 6 -0.000165383 -0.000470850 -0.000443645 12 1 -0.000040443 -0.000057136 -0.000118118 13 1 -0.000057092 -0.000099210 0.000016236 14 6 0.002124356 0.000514413 -0.000057670 15 1 0.000278160 0.000027139 0.000017098 16 1 0.000209179 0.000113387 0.000007218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124731 RMS 0.000486148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025027765 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.48450 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525826 0.000196 -0.276861 2 1 0 -1.919756 0.150972 -1.267567 3 6 0 -1.715420 -1.150662 0.332364 4 1 0 -2.262854 -1.952003 -0.126784 5 1 0 -1.325141 -1.341648 1.314358 6 6 0 -0.725450 1.146751 0.287593 7 1 0 -0.678638 1.079553 1.368702 8 1 0 -1.203129 2.088054 0.035097 9 6 0 1.525825 0.001276 0.276861 10 1 0 1.919646 0.152335 1.267568 11 6 0 0.724639 1.147263 -0.287597 12 1 0 1.201651 2.088904 -0.035106 13 1 0 0.677874 1.080027 -1.368706 14 6 0 1.716234 -1.149450 -0.332360 15 1 0 1.326093 -1.340715 -1.314353 16 1 0 2.264235 -1.950401 0.126792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092084 2.416942 1.073615 0.000000 5 H 2.091123 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199196 2.502030 3.483905 2.757899 7 H 2.142572 3.058194 2.668852 3.733169 2.506618 8 H 2.135557 2.441879 3.292430 4.179866 3.662547 9 C 3.101481 3.778849 3.440307 4.281626 3.317808 10 H 3.778847 4.600861 3.973174 4.885260 3.572509 11 C 2.525959 2.990946 3.408621 4.307717 3.600352 12 H 3.443875 3.875270 4.374829 5.323545 4.469275 13 H 2.685973 2.760625 3.687474 4.402664 4.132240 14 C 3.440308 3.973177 3.495441 4.064418 3.463897 15 H 3.317811 3.572514 3.463899 3.829430 3.733519 16 H 4.281627 4.885263 4.064418 4.534186 3.829428 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525959 2.685973 3.443875 0.000000 10 H 2.990945 2.760624 3.875270 1.076760 0.000000 11 C 1.560001 2.171888 2.169218 1.507912 2.199196 12 H 2.169218 2.554398 2.405804 2.135556 2.441879 13 H 2.171888 3.055082 2.554399 2.142572 3.058194 14 C 3.408622 3.687476 4.374830 1.315894 2.072628 15 H 3.600354 4.132242 4.469276 2.091123 3.041023 16 H 4.307717 4.402665 5.323545 2.092084 2.416942 11 12 13 14 15 11 C 0.000000 12 H 1.085348 0.000000 13 H 1.084206 1.752331 0.000000 14 C 2.502030 3.292429 2.668852 0.000000 15 H 2.757899 3.662546 2.506617 1.073827 0.000000 16 H 3.483905 4.179866 3.733169 1.073615 1.824481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391888 2.7875906 2.0167743 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6385536096 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. 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) = -231.689825285 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 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=4699476. 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= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399832 -0.000110150 0.000148650 2 1 0.000045093 -0.000002478 0.000030241 3 6 -0.001772069 0.000496310 0.000090811 4 1 -0.000171760 0.000096997 -0.000000108 5 1 -0.000241445 0.000039888 -0.000020718 6 6 0.000119706 -0.000394932 0.000323265 7 1 0.000040066 -0.000076857 -0.000016693 8 1 0.000033180 -0.000049614 0.000086901 9 6 0.000399917 -0.000109857 -0.000148653 10 1 -0.000045088 -0.000002508 -0.000030240 11 6 -0.000119424 -0.000395013 -0.000323261 12 1 -0.000033145 -0.000049636 -0.000086900 13 1 -0.000040012 -0.000076885 0.000016693 14 6 0.001771708 0.000497560 -0.000090811 15 1 0.000241413 0.000040057 0.000020716 16 1 0.000171691 0.000097119 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772069 RMS 0.000407470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029759211 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79877 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530989 0.000721 -0.276000 2 1 0 -1.913073 0.153189 -1.271146 3 6 0 -1.742632 -1.145155 0.335248 4 1 0 -2.296306 -1.940448 -0.126859 5 1 0 -1.365298 -1.337970 1.322043 6 6 0 -0.723573 1.140636 0.291724 7 1 0 -0.671416 1.066269 1.372134 8 1 0 -1.200461 2.084725 0.047998 9 6 0 1.530987 0.001805 0.276000 10 1 0 1.912963 0.154547 1.271146 11 6 0 0.722766 1.141146 -0.291729 12 1 0 1.198986 2.085573 -0.048007 13 1 0 0.670661 1.066737 -1.372138 14 6 0 1.743443 -1.143923 -0.335244 15 1 0 1.366247 -1.337009 -1.322039 16 1 0 2.297678 -1.938822 0.126867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416522 1.073587 0.000000 5 H 2.091241 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198300 2.503041 3.484505 2.759866 7 H 2.142569 3.059797 2.667027 3.731969 2.502868 8 H 2.134781 2.445155 3.287641 4.175340 3.655845 9 C 3.111334 3.778641 3.469238 4.310779 3.358225 10 H 3.778640 4.593670 3.991053 4.905238 3.602387 11 C 2.525911 2.980430 3.420301 4.317198 3.620814 12 H 3.442579 3.862006 4.386069 5.332178 4.491463 13 H 2.680517 2.742345 3.692103 4.404177 4.145644 14 C 3.469239 3.991056 3.549969 4.122795 3.528247 15 H 3.358228 3.602391 3.528248 3.899600 3.801645 16 H 4.310780 4.905241 4.122795 4.600986 3.899598 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525911 2.680517 3.442579 0.000000 10 H 2.980430 2.742343 3.862005 1.076825 0.000000 11 C 1.559588 2.172047 2.168999 1.507858 2.198300 12 H 2.168999 2.560114 2.401367 2.134781 2.445156 13 H 2.172047 3.054866 2.560114 2.142569 3.059797 14 C 3.420302 3.692104 4.386070 1.315846 2.072499 15 H 3.620815 4.145646 4.491464 2.091241 3.041093 16 H 4.317199 4.404178 5.332179 2.091911 2.416522 11 12 13 14 15 11 C 0.000000 12 H 1.085416 0.000000 13 H 1.084222 1.752278 0.000000 14 C 2.503041 3.287641 2.667027 0.000000 15 H 2.759866 3.655845 2.502867 1.073929 0.000000 16 H 3.484505 4.175340 3.731969 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739214 2.7394483 1.9989714 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2953452483 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. 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) = -231.690089543 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 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=4699438. 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= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316298 -0.000175418 0.000124277 2 1 0.000047790 -0.000021700 0.000036283 3 6 -0.001457437 0.000484519 0.000120174 4 1 -0.000139676 0.000080450 0.000005308 5 1 -0.000209939 0.000053172 -0.000027632 6 6 0.000079656 -0.000324733 0.000217571 7 1 0.000025685 -0.000056660 -0.000014066 8 1 0.000024827 -0.000040323 0.000058889 9 6 0.000316428 -0.000175186 -0.000124278 10 1 -0.000047772 -0.000021732 -0.000036281 11 6 -0.000079425 -0.000324786 -0.000217567 12 1 -0.000024798 -0.000040340 -0.000058888 13 1 -0.000025645 -0.000056677 0.000014066 14 6 0.001457087 0.000485546 -0.000120175 15 1 0.000209898 0.000053319 0.000027630 16 1 0.000139619 0.000080549 -0.000005309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457437 RMS 0.000339499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036998418 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11299 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535514 0.000426 -0.275488 2 1 0 -1.904378 0.152586 -1.275731 3 6 0 -1.769853 -1.139061 0.339327 4 1 0 -2.328930 -1.929166 -0.125100 5 1 0 -1.406867 -1.331650 1.331645 6 6 0 -0.722090 1.134685 0.294842 7 1 0 -0.666032 1.054598 1.374666 8 1 0 -1.198093 2.081059 0.058029 9 6 0 1.535513 0.001513 0.275489 10 1 0 1.904268 0.153937 1.275731 11 6 0 0.721287 1.135195 -0.294847 12 1 0 1.196620 2.081906 -0.058038 13 1 0 0.665285 1.055063 -1.374671 14 6 0 1.770659 -1.137810 -0.339323 15 1 0 1.407810 -1.330660 -1.331640 16 1 0 2.330294 -1.927517 0.125108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416171 1.073557 0.000000 5 H 2.091376 3.041197 1.074032 1.824646 0.000000 6 C 1.507806 2.197504 2.503939 3.485035 2.761647 7 H 2.142496 3.061329 2.665049 3.730600 2.498973 8 H 2.134038 2.448829 3.282562 4.170639 3.648598 9 C 3.120061 3.776500 3.497203 4.338423 3.398586 10 H 3.776500 4.584294 4.005979 4.921546 3.629561 11 C 2.526108 2.970147 3.432229 4.327001 3.641406 12 H 3.441569 3.849837 4.396873 5.340664 4.512397 13 H 2.676561 2.725331 3.698901 4.408216 4.161052 14 C 3.497204 4.005981 3.604968 4.180761 3.595327 15 H 3.398588 3.629564 3.595328 3.972049 3.874983 16 H 4.338423 4.921548 4.180761 4.665938 3.972047 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526108 2.676561 3.441569 0.000000 10 H 2.970146 2.725330 3.849837 1.076893 0.000000 11 C 1.559188 2.172193 2.168686 1.507806 2.197504 12 H 2.168686 2.564659 2.397525 2.134038 2.448829 13 H 2.172193 3.054711 2.564659 2.142496 3.061329 14 C 3.432229 3.698902 4.396873 1.315806 2.072405 15 H 3.641407 4.161054 4.512398 2.091376 3.041197 16 H 4.327002 4.408217 5.340665 2.091758 2.416171 11 12 13 14 15 11 C 0.000000 12 H 1.085487 0.000000 13 H 1.084240 1.752212 0.000000 14 C 2.503939 3.282562 2.665049 0.000000 15 H 2.761647 3.648598 2.498973 1.074032 0.000000 16 H 3.485035 4.170639 3.730600 1.073557 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099043 2.6925430 1.9815854 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9613764365 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. 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) = -231.690307961 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 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=4699248. 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= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243814 -0.000239468 0.000104442 2 1 0.000052357 -0.000040904 0.000048263 3 6 -0.001180958 0.000478964 0.000143104 4 1 -0.000113049 0.000063788 0.000008839 5 1 -0.000184493 0.000067252 -0.000041055 6 6 0.000046960 -0.000261049 0.000129464 7 1 0.000014296 -0.000039043 -0.000009557 8 1 0.000016226 -0.000030107 0.000034966 9 6 0.000243988 -0.000239288 -0.000104443 10 1 -0.000052325 -0.000040940 -0.000048260 11 6 -0.000046773 -0.000261079 -0.000129461 12 1 -0.000016205 -0.000030118 -0.000034966 13 1 -0.000014268 -0.000039052 0.000009557 14 6 0.001180614 0.000479795 -0.000143105 15 1 0.000184443 0.000067381 0.000041052 16 1 0.000113004 0.000063868 -0.000008839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180958 RMS 0.000283393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049396032 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42713 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539130 -0.000879 -0.275394 2 1 0 -1.893083 0.148505 -1.281505 3 6 0 -1.796847 -1.132353 0.344779 4 1 0 -2.360223 -1.918416 -0.121239 5 1 0 -1.449898 -1.322183 1.343463 6 6 0 -0.721075 1.129051 0.296774 7 1 0 -0.662794 1.045032 1.376208 8 1 0 -1.196215 2.077096 0.064602 9 6 0 1.539130 0.000210 0.275394 10 1 0 1.892976 0.149849 1.281505 11 6 0 0.720276 1.129560 -0.296778 12 1 0 1.194746 2.077942 -0.064611 13 1 0 0.662054 1.045495 -1.376212 14 6 0 1.797648 -1.131083 -0.344775 15 1 0 1.450835 -1.321162 -1.343458 16 1 0 2.361580 -1.916745 0.121247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091531 3.041347 1.074140 1.824701 0.000000 6 C 1.507758 2.196824 2.504703 3.485484 2.763203 7 H 2.142355 3.062811 2.662880 3.729027 2.494858 8 H 2.133347 2.452977 3.277167 4.165761 3.640734 9 C 3.127147 3.771738 3.523671 4.363874 3.438573 10 H 3.771737 4.572009 4.017000 4.933063 3.653153 11 C 2.526512 2.960033 3.444380 4.337101 3.662115 12 H 3.440930 3.839042 4.407178 5.349008 4.531850 13 H 2.674306 2.709665 3.708238 4.415188 4.178861 14 C 3.523671 4.017002 3.660038 4.237659 3.665136 15 H 3.438575 3.653155 3.665137 4.046565 3.953959 16 H 4.363875 4.933065 4.237659 4.728026 4.046564 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 2.526512 2.674306 3.440930 0.000000 10 H 2.960033 2.709664 3.839041 1.076967 0.000000 11 C 1.558780 2.172305 2.168262 1.507758 2.196824 12 H 2.168262 2.567745 2.394450 2.133347 2.452977 13 H 2.172305 3.054675 2.567745 2.142355 3.062811 14 C 3.444380 3.708239 4.407178 1.315775 2.072356 15 H 3.662116 4.178862 4.531851 2.091531 3.041347 16 H 4.337101 4.415189 5.349008 2.091627 2.415905 11 12 13 14 15 11 C 0.000000 12 H 1.085565 0.000000 13 H 1.084267 1.752143 0.000000 14 C 2.504703 3.277166 2.662880 0.000000 15 H 2.763203 3.640733 2.494858 1.074140 0.000000 16 H 3.485484 4.165761 3.729026 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466930 2.6474108 1.9648674 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6412264385 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.690488879 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 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=4699206. 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= 4.66D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185848 -0.000300597 0.000089903 2 1 0.000058915 -0.000059963 0.000069273 3 6 -0.000943747 0.000479714 0.000158400 4 1 -0.000091729 0.000047702 0.000011058 5 1 -0.000165587 0.000082249 -0.000064189 6 6 0.000022040 -0.000204759 0.000060050 7 1 0.000005726 -0.000024385 -0.000005102 8 1 0.000008545 -0.000020420 0.000015760 9 6 0.000186063 -0.000300459 -0.000089903 10 1 -0.000058870 -0.000060004 -0.000069271 11 6 -0.000021894 -0.000204772 -0.000060048 12 1 -0.000008531 -0.000020426 -0.000015760 13 1 -0.000005708 -0.000024389 0.000005102 14 6 0.000943405 0.000480377 -0.000158402 15 1 0.000165526 0.000082365 0.000064186 16 1 0.000091695 0.000047767 -0.000011059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943747 RMS 0.000240420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070730688 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74119 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541597 -0.003332 -0.275730 2 1 0 -1.878786 0.140475 -1.288477 3 6 0 -1.823281 -1.125053 0.351648 4 1 0 -2.389631 -1.908459 -0.115173 5 1 0 -1.494192 -1.309256 1.357528 6 6 0 -0.720574 1.123888 0.297415 7 1 0 -0.661879 1.037993 1.376717 8 1 0 -1.194991 2.072899 0.067308 9 6 0 1.541598 -0.002240 0.275730 10 1 0 1.878685 0.141809 1.288476 11 6 0 0.719778 1.124396 -0.297419 12 1 0 1.193524 2.073744 -0.067317 13 1 0 0.661145 1.038455 -1.376721 14 6 0 1.824076 -1.123764 -0.351644 15 1 0 1.495119 -1.308203 -1.357523 16 1 0 2.390981 -1.906767 0.115181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 H 2.091518 2.415727 1.073499 0.000000 5 H 2.091702 3.041541 1.074255 1.824748 0.000000 6 C 1.507713 2.196271 2.505323 3.485844 2.764510 7 H 2.142157 3.064254 2.660524 3.727256 2.490519 8 H 2.132732 2.457639 3.271467 4.160730 3.632239 9 C 3.132124 3.763793 3.548082 4.386461 3.477729 10 H 3.763792 4.556235 4.023324 4.938861 3.672418 11 C 2.527065 2.950056 3.456654 4.347396 3.682822 12 H 3.440722 3.829862 4.416893 5.357166 4.549581 13 H 2.673868 2.695441 3.720268 4.425272 4.199207 14 C 3.548082 4.023325 3.714544 4.292667 3.737189 15 H 3.477730 3.672420 3.737190 4.122502 4.038253 16 H 4.386461 4.938862 4.292667 4.786158 4.122501 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 2.527065 2.673868 3.440722 0.000000 10 H 2.950056 2.695440 3.829862 1.077048 0.000000 11 C 1.558345 2.172366 2.167723 1.507713 2.196271 12 H 2.167723 2.569151 2.392306 2.132732 2.457640 13 H 2.172366 3.054801 2.569151 2.142157 3.064254 14 C 3.456655 3.720269 4.416893 1.315753 2.072354 15 H 3.682823 4.199208 4.549581 2.091702 3.041541 16 H 4.347396 4.425273 5.357166 2.091518 2.415727 11 12 13 14 15 11 C 0.000000 12 H 1.085653 0.000000 13 H 1.084304 1.752082 0.000000 14 C 2.505323 3.271467 2.660524 0.000000 15 H 2.764510 3.632239 2.490519 1.074255 0.000000 16 H 3.485844 4.160730 3.727256 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0837304 2.6046851 1.9490935 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3403765581 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. 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) = -231.690640643 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 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=4699090. 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= 4.62D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144685 -0.000354864 0.000080202 2 1 0.000066983 -0.000077962 0.000100494 3 6 -0.000747012 0.000484274 0.000166417 4 1 -0.000074982 0.000033426 0.000013085 5 1 -0.000152865 0.000097395 -0.000098045 6 6 0.000004285 -0.000156439 0.000009019 7 1 -0.000000566 -0.000012958 -0.000003077 8 1 0.000003161 -0.000013244 0.000001663 9 6 0.000144938 -0.000354755 -0.000080201 10 1 -0.000066926 -0.000078008 -0.000100491 11 6 -0.000004174 -0.000156440 -0.000009018 12 1 -0.000003151 -0.000013246 -0.000001662 13 1 0.000000575 -0.000012958 0.000003077 14 6 0.000746667 0.000484798 -0.000166419 15 1 0.000152794 0.000097502 0.000098041 16 1 0.000074958 0.000033479 -0.000013085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747012 RMS 0.000211001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103759189 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.05520 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542801 -0.006954 -0.276433 2 1 0 -1.861459 0.128416 -1.296406 3 6 0 -1.848827 -1.117240 0.359786 4 1 0 -2.416744 -1.899469 -0.107047 5 1 0 -1.539313 -1.292893 1.373505 6 6 0 -0.720576 1.119300 0.296789 7 1 0 -0.663233 1.033656 1.376234 8 1 0 -1.194492 2.068538 0.066114 9 6 0 1.542805 -0.005861 0.276433 10 1 0 1.861367 0.129738 1.296406 11 6 0 0.719783 1.119809 -0.296793 12 1 0 1.193028 2.069382 -0.066123 13 1 0 0.662501 1.034119 -1.376238 14 6 0 1.849617 -1.115933 -0.359782 15 1 0 1.540229 -1.291808 -1.373500 16 1 0 2.418088 -1.897758 0.107055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 H 2.091430 2.415623 1.073474 0.000000 5 H 2.091876 3.041763 1.074373 1.824789 0.000000 6 C 1.507676 2.195846 2.505800 3.486121 2.765560 7 H 2.141919 3.065650 2.658035 3.725338 2.486031 8 H 2.132211 2.462799 3.265514 4.155594 3.623174 9 C 3.134745 3.752448 3.570053 4.405773 3.515604 10 H 3.752448 4.536751 4.024642 4.938582 3.687065 11 C 2.527706 2.940221 3.468896 4.357734 3.703315 12 H 3.440953 3.822413 4.425928 5.365064 4.565425 13 H 2.675212 2.682731 3.734822 4.438303 4.221854 14 C 3.570053 4.024643 3.767793 4.345071 3.810570 15 H 3.515605 3.687066 3.810571 4.198903 4.126696 16 H 4.405774 4.938583 4.345071 4.839571 4.198903 6 7 8 9 10 6 C 0.000000 7 H 1.084355 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527706 2.675212 3.440953 0.000000 10 H 2.940220 2.682730 3.822412 1.077132 0.000000 11 C 1.557875 2.172366 2.167081 1.507676 2.195846 12 H 2.167081 2.568818 2.391179 2.132211 2.462800 13 H 2.172366 3.055105 2.568818 2.141919 3.065650 14 C 3.468897 3.734822 4.425928 1.315737 2.072388 15 H 3.703316 4.221855 4.565426 2.091876 3.041763 16 H 4.357734 4.438303 5.365064 2.091430 2.415623 11 12 13 14 15 11 C 0.000000 12 H 1.085753 0.000000 13 H 1.084355 1.752036 0.000000 14 C 2.505800 3.265514 2.658035 0.000000 15 H 2.765560 3.623173 2.486031 1.074373 0.000000 16 H 3.486121 4.155594 3.725338 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205479 2.5648658 1.9344625 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0633254441 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. 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) = -231.690770852 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 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=4699022. 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= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119459 -0.000397302 0.000074168 2 1 0.000075194 -0.000093184 0.000139190 3 6 -0.000590574 0.000488262 0.000168503 4 1 -0.000061692 0.000022289 0.000015905 5 1 -0.000144696 0.000110879 -0.000139460 6 6 -0.000007713 -0.000116338 -0.000025380 7 1 -0.000005240 -0.000004768 -0.000005094 8 1 0.000000959 -0.000010141 -0.000007411 9 6 0.000119741 -0.000397212 -0.000074167 10 1 -0.000075127 -0.000093237 -0.000139187 11 6 0.000007796 -0.000116332 0.000025381 12 1 -0.000000952 -0.000010142 0.000007411 13 1 0.000005243 -0.000004764 0.000005094 14 6 0.000590227 0.000488676 -0.000168505 15 1 0.000144616 0.000110981 0.000139457 16 1 0.000061676 0.000022333 -0.000015905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590574 RMS 0.000193499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146941727 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.36925 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542800 -0.011640 -0.277373 2 1 0 -1.841454 0.112685 -1.304860 3 6 0 -1.873305 -1.109017 0.368890 4 1 0 -2.441487 -1.891453 -0.097228 5 1 0 -1.584777 -1.273462 1.390764 6 6 0 -0.721011 1.115295 0.295061 7 1 0 -0.666545 1.031859 1.374888 8 1 0 -1.194671 2.064063 0.061432 9 6 0 1.542808 -0.010547 0.277373 10 1 0 1.841373 0.113993 1.304860 11 6 0 0.720221 1.115804 -0.295065 12 1 0 1.193210 2.064907 -0.061441 13 1 0 0.665815 1.032325 -1.374892 14 6 0 1.874089 -1.107693 -0.368885 15 1 0 1.585678 -1.272346 -1.390759 16 1 0 2.442825 -1.889724 0.097235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092041 3.041985 1.074484 1.824824 0.000000 6 C 1.507647 2.195533 2.506152 3.486325 2.766373 7 H 2.141653 3.066976 2.655495 3.723344 2.481513 8 H 2.131789 2.468391 3.259373 4.150400 3.613638 9 C 3.135080 3.737897 3.589546 4.421848 3.551955 10 H 3.737897 4.513741 4.021272 4.932601 3.697420 11 C 2.528381 2.930548 3.480955 4.367966 3.723389 12 H 3.441573 3.816602 4.434241 5.372624 4.579391 13 H 2.678132 2.671524 3.751433 4.453788 4.246254 14 C 3.589546 4.021273 3.819330 4.394573 3.884276 15 H 3.551955 3.697421 3.884277 4.274877 4.217660 16 H 4.421848 4.932601 4.394573 4.888181 4.274877 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 2.528381 2.678132 3.441573 0.000000 10 H 2.930548 2.671523 3.816602 1.077210 0.000000 11 C 1.557369 2.172306 2.166356 1.507647 2.195533 12 H 2.166356 2.566889 2.391041 2.131789 2.468391 13 H 2.172306 3.055565 2.566889 2.141653 3.066976 14 C 3.480955 3.751434 4.434241 1.315723 2.072440 15 H 3.723390 4.246254 4.579391 2.092041 3.041985 16 H 4.367967 4.453788 5.372624 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 H 1.085862 0.000000 13 H 1.084415 1.752007 0.000000 14 C 2.506152 3.259373 2.655495 0.000000 15 H 2.766373 3.613637 2.481513 1.074484 0.000000 16 H 3.486325 4.150400 3.723344 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1569968 2.5280922 1.9210043 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8117363522 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. 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) = -231.690885629 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 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=4698980. 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= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106510 -0.000425090 0.000070843 2 1 0.000081671 -0.000104006 0.000179411 3 6 -0.000471307 0.000488225 0.000166018 4 1 -0.000050951 0.000014872 0.000019642 5 1 -0.000138607 0.000120750 -0.000182040 6 6 -0.000015553 -0.000084497 -0.000046270 7 1 -0.000008752 0.000000562 -0.000010736 8 1 0.000001646 -0.000011065 -0.000012243 9 6 0.000106811 -0.000425011 -0.000070842 10 1 -0.000081596 -0.000104064 -0.000179408 11 6 0.000015613 -0.000084485 0.000046271 12 1 -0.000001638 -0.000011066 0.000012243 13 1 0.000008751 0.000000568 0.000010736 14 6 0.000470961 0.000488555 -0.000166020 15 1 0.000138520 0.000120848 0.000182037 16 1 0.000050941 0.000014908 -0.000019642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488555 RMS 0.000184268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194110289 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68338 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541785 -0.017206 -0.278388 2 1 0 -1.819332 0.093911 -1.313348 3 6 0 -1.896739 -1.100471 0.378603 4 1 0 -2.464113 -1.884266 -0.086172 5 1 0 -1.630235 -1.251508 1.408599 6 6 0 -0.721773 1.111792 0.292480 7 1 0 -0.671364 1.032183 1.372858 8 1 0 -1.195394 2.059491 0.053961 9 6 0 1.541797 -0.016114 0.278388 10 1 0 1.819264 0.095203 1.313348 11 6 0 0.720986 1.112301 -0.292484 12 1 0 1.193937 2.060336 -0.053969 13 1 0 0.670633 1.032652 -1.372862 14 6 0 1.897517 -1.099130 -0.378599 15 1 0 1.631120 -1.250360 -1.408594 16 1 0 2.465446 -1.882522 0.086179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415551 1.073436 0.000000 5 H 2.092188 3.042187 1.074582 1.824849 0.000000 6 C 1.507629 2.195313 2.506405 3.486472 2.766986 7 H 2.141370 3.068206 2.652979 3.721342 2.477086 8 H 2.131458 2.474336 3.253096 4.145179 3.603727 9 C 3.133445 3.720607 3.606854 4.435111 3.586831 10 H 3.720607 4.487640 4.013983 4.921817 3.704288 11 C 2.529055 2.921044 3.492735 4.377995 3.742929 12 H 3.442487 3.812171 4.441857 5.379800 4.591662 13 H 2.682325 2.661710 3.769515 4.471087 4.271757 14 C 3.606855 4.013984 3.869074 4.441371 3.957566 15 H 3.586832 3.704289 3.957566 4.349894 4.309642 16 H 4.435111 4.921817 4.441370 4.932572 4.349894 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529055 2.682325 3.442487 0.000000 10 H 2.921044 2.661710 3.812171 1.077275 0.000000 11 C 1.556836 2.172193 2.165573 1.507629 2.195313 12 H 2.165573 2.563646 2.391767 2.131458 2.474336 13 H 2.172193 3.056130 2.563646 2.141370 3.068206 14 C 3.492736 3.769515 4.441857 1.315710 2.072496 15 H 3.742929 4.271757 4.591662 2.092188 3.042187 16 H 4.377995 4.471087 5.379800 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 H 1.085975 0.000000 13 H 1.084480 1.751987 0.000000 14 C 2.506405 3.253096 2.652979 0.000000 15 H 2.766986 3.603726 2.477086 1.074582 0.000000 16 H 3.486472 4.145179 3.721342 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933090 2.4941146 1.9085798 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5840708863 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.690989327 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 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=4698782. 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= 4.49D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101571 -0.000439448 0.000069813 2 1 0.000085044 -0.000109921 0.000215642 3 6 -0.000382879 0.000483658 0.000159898 4 1 -0.000042338 0.000010680 0.000023637 5 1 -0.000132473 0.000126120 -0.000220064 6 6 -0.000020486 -0.000060521 -0.000057428 7 1 -0.000011280 0.000003692 -0.000017999 8 1 0.000003994 -0.000014473 -0.000014092 9 6 0.000101882 -0.000439374 -0.000069811 10 1 -0.000084965 -0.000109981 -0.000215640 11 6 0.000020529 -0.000060506 0.000057428 12 1 -0.000003984 -0.000014476 0.000014092 13 1 0.000011277 0.000003700 0.000017999 14 6 0.000382536 0.000483927 -0.000159900 15 1 0.000132383 0.000126214 0.000220062 16 1 0.000042331 0.000010709 -0.000023637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483927 RMS 0.000179447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238651541 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99759 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539991 -0.023460 -0.279334 2 1 0 -1.795663 0.072754 -1.321448 3 6 0 -1.919291 -1.091655 0.388617 4 1 0 -2.485060 -1.877688 -0.074297 5 1 0 -1.675523 -1.227563 1.426408 6 6 0 -0.722756 1.108664 0.289299 7 1 0 -0.677230 1.034122 1.370321 8 1 0 -1.196503 2.054813 0.044445 9 6 0 1.540007 -0.022370 0.279334 10 1 0 1.795611 0.074030 1.321448 11 6 0 0.721972 1.109174 -0.289304 12 1 0 1.195049 2.055659 -0.044454 13 1 0 0.676498 1.034595 -1.370325 14 6 0 1.920064 -1.090298 -0.388613 15 1 0 1.676392 -1.226383 -1.426403 16 1 0 2.486388 -1.875929 0.074305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074664 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486577 2.767443 7 H 2.141074 3.069322 2.650544 3.719383 2.472844 8 H 2.131206 2.480568 3.246712 4.139933 3.593505 9 C 3.130255 3.701114 3.622438 4.446170 3.620484 10 H 3.701114 4.458940 4.003685 4.907286 3.708630 11 C 2.529710 2.911696 3.504211 4.387781 3.761913 12 H 3.443595 3.808804 4.448848 5.386587 4.602517 13 H 2.687483 2.653132 3.788528 4.489603 4.297800 14 C 3.622438 4.003685 3.917236 4.485966 4.030060 15 H 3.620484 3.708630 4.030060 4.423807 4.401575 16 H 4.446170 4.907286 4.485966 4.973669 4.423807 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 2.529710 2.687483 3.443595 0.000000 10 H 2.911696 2.653132 3.808804 1.077324 0.000000 11 C 1.556284 2.172039 2.164756 1.507621 2.195164 12 H 2.164756 2.559405 2.393204 2.131206 2.480568 13 H 2.172039 3.056750 2.559405 2.141074 3.069322 14 C 3.504211 3.788528 4.448848 1.315700 2.072548 15 H 3.761913 4.297800 4.602518 2.092317 3.042363 16 H 4.387781 4.489603 5.386587 2.091257 2.415550 11 12 13 14 15 11 C 0.000000 12 H 1.086089 0.000000 13 H 1.084545 1.751971 0.000000 14 C 2.506584 3.246712 2.650544 0.000000 15 H 2.767443 3.593505 2.472844 1.074664 0.000000 16 H 3.486577 4.139933 3.719383 1.073421 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299591 2.4624633 1.8969592 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3767983576 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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) = -231.691084743 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 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=4698824. 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= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101437 -0.000444087 0.000070852 2 1 0.000085004 -0.000111547 0.000245357 3 6 -0.000317323 0.000476045 0.000150812 4 1 -0.000035627 0.000008674 0.000027164 5 1 -0.000125219 0.000127348 -0.000251043 6 6 -0.000023359 -0.000043317 -0.000062255 7 1 -0.000012909 0.000005316 -0.000024940 8 1 0.000006767 -0.000018618 -0.000014159 9 6 0.000101752 -0.000444014 -0.000070851 10 1 -0.000084925 -0.000111607 -0.000245355 11 6 0.000023390 -0.000043300 0.000062255 12 1 -0.000006754 -0.000018623 0.000014159 13 1 0.000012905 0.000005325 0.000024940 14 6 0.000316986 0.000476268 -0.000150814 15 1 0.000125129 0.000127437 0.000251041 16 1 0.000035621 0.000008699 -0.000027164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476268 RMS 0.000176441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277271991 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31187 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537634 -0.030241 -0.280098 2 1 0 -1.770922 0.049769 -1.328847 3 6 0 -1.941170 -1.082594 0.398702 4 1 0 -2.504778 -1.871500 -0.061923 5 1 0 -1.720601 -1.202053 1.443751 6 6 0 -0.723873 1.105787 0.285730 7 1 0 -0.683769 1.037226 1.367424 8 1 0 -1.197860 2.050007 0.033514 9 6 0 1.537655 -0.029152 0.280098 10 1 0 1.770886 0.051028 1.328847 11 6 0 0.723091 1.106298 -0.285735 12 1 0 1.196409 2.050854 -0.033522 13 1 0 0.683035 1.037704 -1.367429 14 6 0 1.941936 -1.081222 -0.398697 15 1 0 1.721451 -1.200841 -1.443746 16 1 0 2.506102 -1.869727 0.061930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092432 3.042514 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506708 3.486649 2.767780 7 H 2.140771 3.070318 2.648229 3.717499 2.468849 8 H 2.131017 2.487043 3.240226 4.134654 3.583005 9 C 3.125895 3.679893 3.636761 4.455613 3.653220 10 H 3.679893 4.428064 3.991194 4.889955 3.711320 11 C 2.530341 2.902488 3.515393 4.397330 3.780374 12 H 3.444815 3.806214 4.455302 5.393001 4.612233 13 H 2.693356 2.645639 3.808061 4.508876 4.323969 14 C 3.636761 3.991194 3.964134 4.528931 4.101632 15 H 3.653220 3.711320 4.101633 4.496691 4.492812 16 H 4.455613 4.889955 4.528931 5.012411 4.496691 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530341 2.693356 3.444815 0.000000 10 H 2.902488 2.645639 3.806214 1.077359 0.000000 11 C 1.555724 2.171856 2.163922 1.507623 2.195073 12 H 2.163922 2.554440 2.395208 2.131017 2.487043 13 H 2.171856 3.057380 2.554440 2.140771 3.070318 14 C 3.515393 3.808061 4.455303 1.315696 2.072597 15 H 3.780375 4.323969 4.612233 2.092432 3.042514 16 H 4.397330 4.508876 5.393001 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.084607 1.751951 0.000000 14 C 2.506708 3.240226 2.648229 0.000000 15 H 2.767780 3.583005 2.468849 1.074732 0.000000 16 H 3.486649 4.134654 3.717499 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2674819 2.4326410 1.8859071 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1859416086 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691173526 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 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=4698782. 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= 4.40D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104222 -0.000442635 0.000073608 2 1 0.000081995 -0.000109924 0.000268636 3 6 -0.000267002 0.000466896 0.000139303 4 1 -0.000030503 0.000007910 0.000029850 5 1 -0.000116598 0.000125351 -0.000275209 6 6 -0.000024757 -0.000031312 -0.000063182 7 1 -0.000013764 0.000005977 -0.000030586 8 1 0.000009262 -0.000022426 -0.000013265 9 6 0.000104536 -0.000442560 -0.000073606 10 1 -0.000081917 -0.000109983 -0.000268634 11 6 0.000024779 -0.000031294 0.000063182 12 1 -0.000009246 -0.000022433 0.000013265 13 1 0.000013759 0.000005987 0.000030585 14 6 0.000266672 0.000467083 -0.000139305 15 1 0.000116509 0.000125434 0.000275208 16 1 0.000030497 0.000007931 -0.000029850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467083 RMS 0.000173962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.310049234 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62618 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534887 -0.037431 -0.280599 2 1 0 -1.745463 0.025367 -1.335333 3 6 0 -1.962560 -1.073298 0.408703 4 1 0 -2.523644 -1.865524 -0.049266 5 1 0 -1.765478 -1.175282 1.460333 6 6 0 -0.725062 1.103058 0.281926 7 1 0 -0.690706 1.041145 1.364277 8 1 0 -1.199362 2.045050 0.021637 9 6 0 1.534913 -0.036344 0.280599 10 1 0 1.745445 0.026607 1.335333 11 6 0 0.724281 1.103570 -0.281931 12 1 0 1.197914 2.045898 -0.021645 13 1 0 0.689969 1.041628 -1.364282 14 6 0 1.963319 -1.071911 -0.408699 15 1 0 1.766309 -1.174038 -1.460328 16 1 0 2.524964 -1.863737 0.049274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415574 1.073393 0.000000 5 H 2.092540 3.042648 1.074787 1.824867 0.000000 6 C 1.507636 2.195032 2.506791 3.486699 2.768022 7 H 2.140464 3.071191 2.646055 3.715709 2.465139 8 H 2.130880 2.493735 3.233634 4.129327 3.572236 9 C 3.120675 3.657309 3.650206 4.463922 3.685313 10 H 3.657309 4.395327 3.977152 4.870564 3.713050 11 C 2.530953 2.893409 3.526308 4.406662 3.798362 12 H 3.446087 3.804181 4.461298 5.399072 4.621034 13 H 2.699763 2.639120 3.827832 4.528588 4.349984 14 C 3.650206 3.977152 4.010072 4.570761 4.172277 15 H 3.685313 3.713050 4.172277 4.568692 4.582989 16 H 4.463922 4.870564 4.570761 5.049570 4.568692 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086305 1.751925 0.000000 9 C 2.530953 2.699763 3.446087 0.000000 10 H 2.893409 2.639120 3.804181 1.077381 0.000000 11 C 1.555162 2.171655 2.163086 1.507636 2.195032 12 H 2.163086 2.548960 2.397667 2.130880 2.493735 13 H 2.171655 3.057989 2.548960 2.140464 3.071191 14 C 3.526308 3.827832 4.461298 1.315699 2.072645 15 H 3.798362 4.349984 4.621034 2.092540 3.042648 16 H 4.406662 4.528588 5.399072 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 H 1.086305 0.000000 13 H 1.084665 1.751925 0.000000 14 C 2.506791 3.233634 2.646055 0.000000 15 H 2.768022 3.572236 2.465139 1.074787 0.000000 16 H 3.486699 4.129327 3.715709 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3063587 2.4042313 1.8752275 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0080239885 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000299 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691256520 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 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=4698782. 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= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108967 -0.000437412 0.000077584 2 1 0.000076669 -0.000105959 0.000286684 3 6 -0.000225686 0.000456854 0.000125747 4 1 -0.000026552 0.000007763 0.000031643 5 1 -0.000106697 0.000120991 -0.000293928 6 6 -0.000025094 -0.000022910 -0.000061661 7 1 -0.000013998 0.000006029 -0.000034771 8 1 0.000011255 -0.000025503 -0.000011850 9 6 0.000109276 -0.000437335 -0.000077583 10 1 -0.000076594 -0.000106014 -0.000286682 11 6 0.000025110 -0.000022892 0.000061661 12 1 -0.000011237 -0.000025511 0.000011850 13 1 0.000013994 0.000006039 0.000034771 14 6 0.000225363 0.000457012 -0.000125749 15 1 0.000106612 0.000121067 0.000293927 16 1 0.000026546 0.000007782 -0.000031643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457012 RMS 0.000171449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338794414 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94049 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531877 -0.044944 -0.280785 2 1 0 -1.719547 -0.000162 -1.340762 3 6 0 -1.983605 -1.063769 0.418520 4 1 0 -2.541943 -1.859625 -0.036471 5 1 0 -1.810172 -1.147461 1.475963 6 6 0 -0.726280 1.100401 0.277996 7 1 0 -0.697852 1.045628 1.360957 8 1 0 -1.200937 2.039922 0.009143 9 6 0 1.531909 -0.043859 0.280785 10 1 0 1.719546 0.001060 1.340762 11 6 0 0.725501 1.100914 -0.278000 12 1 0 1.199493 2.040771 -0.009151 13 1 0 0.697111 1.046116 -1.360961 14 6 0 1.984358 -1.062367 -0.418516 15 1 0 1.810984 -1.146186 -1.475958 16 1 0 2.543258 -1.857826 0.036479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 H 2.091169 2.415598 1.073380 0.000000 5 H 2.092642 3.042769 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140155 3.071941 2.644032 3.714024 2.461731 8 H 2.130785 2.500628 3.226927 4.123935 3.561198 9 C 3.114827 3.633633 3.663063 4.471457 3.716973 10 H 3.633633 4.360955 3.962035 4.849661 3.714336 11 C 2.531552 2.884456 3.536983 4.415803 3.815915 12 H 3.447373 3.802550 4.466899 5.404829 4.629089 13 H 2.706582 2.633504 3.847650 4.548525 4.375658 14 C 3.663063 3.962035 4.055288 4.611830 4.242021 15 H 3.716973 3.714336 4.242021 4.639945 4.671895 16 H 4.471457 4.849661 4.611830 5.085725 4.639945 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531552 2.706582 3.447373 0.000000 10 H 2.884456 2.633504 3.802550 1.077393 0.000000 11 C 1.554605 2.171444 2.162255 1.507661 2.195039 12 H 2.162255 2.543113 2.400500 2.130785 2.500628 13 H 2.171444 3.058555 2.543113 2.140155 3.071941 14 C 3.536983 3.847650 4.466899 1.315709 2.072694 15 H 3.815915 4.375658 4.629089 2.092642 3.042769 16 H 4.415803 4.548525 5.404829 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 H 1.086407 0.000000 13 H 1.084718 1.751889 0.000000 14 C 2.506841 3.226927 2.644032 0.000000 15 H 2.768182 3.561198 2.461731 1.074834 0.000000 16 H 3.486729 4.123935 3.714024 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3469838 2.3769215 1.8647735 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8403347028 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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) = -231.691333983 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 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=4698824. 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= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115252 -0.000429473 0.000082255 2 1 0.000069565 -0.000100237 0.000300769 3 6 -0.000188692 0.000445780 0.000110299 4 1 -0.000023358 0.000007883 0.000032623 5 1 -0.000095630 0.000114843 -0.000308605 6 6 -0.000024637 -0.000016795 -0.000058423 7 1 -0.000013748 0.000005673 -0.000037684 8 1 0.000012761 -0.000027807 -0.000010103 9 6 0.000115556 -0.000429391 -0.000082253 10 1 -0.000069494 -0.000100287 -0.000300768 11 6 0.000024649 -0.000016778 0.000058423 12 1 -0.000012741 -0.000027816 0.000010103 13 1 0.000013744 0.000005683 0.000037684 14 6 0.000188376 0.000445912 -0.000110301 15 1 0.000095548 0.000114912 0.000308604 16 1 0.000023353 0.000007899 -0.000032623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445912 RMS 0.000168641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000451 at pt 46 Maximum DWI gradient std dev = 0.366044706 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.25482 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528703 -0.052722 -0.280621 2 1 0 -1.693368 -0.026604 -1.345039 3 6 0 -2.004411 -1.054008 0.428087 4 1 0 -2.559886 -1.853707 -0.023630 5 1 0 -1.854692 -1.118740 1.490511 6 6 0 -0.727498 1.097758 0.274013 7 1 0 -0.705073 1.050492 1.357518 8 1 0 -1.202536 2.034607 -0.003731 9 6 0 1.528740 -0.051639 0.280621 10 1 0 1.693386 -0.025401 1.345039 11 6 0 0.726721 1.098272 -0.274018 12 1 0 1.201097 2.035457 0.003723 13 1 0 0.704330 1.050985 -1.357522 14 6 0 2.005157 -1.052591 -0.428083 15 1 0 1.855484 -1.117433 -1.490507 16 1 0 2.561197 -1.851895 0.023637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.091155 2.415632 1.073367 0.000000 5 H 2.092743 3.042882 1.074873 1.824855 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768266 7 H 2.139847 3.072568 2.642166 3.712447 2.458633 8 H 2.130726 2.507711 3.220095 4.118468 3.549882 9 C 3.108528 3.609068 3.675547 4.478490 3.748353 10 H 3.609068 4.325115 3.946206 4.827658 3.715564 11 C 2.532147 2.875633 3.547442 4.424777 3.833066 12 H 3.448644 3.801208 4.472154 5.410299 4.636523 13 H 2.713728 2.628746 3.867386 4.568545 4.400863 14 C 3.675547 3.946206 4.099959 4.652417 4.310895 15 H 3.748353 3.715564 4.310895 4.710553 4.759399 16 H 4.478490 4.827658 4.652417 5.121301 4.710553 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532147 2.713728 3.448644 0.000000 10 H 2.875633 2.628746 3.801208 1.077397 0.000000 11 C 1.554057 2.171227 2.161438 1.507698 2.195091 12 H 2.161438 2.537006 2.403645 2.130726 2.507711 13 H 2.171227 3.059062 2.537006 2.139847 3.072568 14 C 3.547442 3.867386 4.472154 1.315727 2.072748 15 H 3.833067 4.400863 4.636523 2.092743 3.042882 16 H 4.424777 4.568545 5.410299 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 H 1.086503 0.000000 13 H 1.084767 1.751842 0.000000 14 C 2.506859 3.220095 2.642166 0.000000 15 H 2.768266 3.549882 2.458633 1.074873 0.000000 16 H 3.486744 4.118468 3.712447 1.073367 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3896763 2.3504833 1.8544374 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6808076456 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691405708 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 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=4698750. 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= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122952 -0.000419046 0.000087134 2 1 0.000061024 -0.000093067 0.000311790 3 6 -0.000152604 0.000433100 0.000092916 4 1 -0.000020576 0.000008071 0.000032866 5 1 -0.000083428 0.000107207 -0.000320254 6 6 -0.000023537 -0.000012004 -0.000053755 7 1 -0.000013101 0.000005013 -0.000039555 8 1 0.000013859 -0.000029395 -0.000008077 9 6 0.000123249 -0.000418959 -0.000087133 10 1 -0.000060958 -0.000093111 -0.000311790 11 6 0.000023545 -0.000011987 0.000053755 12 1 -0.000013838 -0.000029405 0.000008077 13 1 0.000013097 0.000005023 0.000039555 14 6 0.000152297 0.000433207 -0.000092918 15 1 0.000083353 0.000107267 0.000320253 16 1 0.000020570 0.000008085 -0.000032866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433207 RMS 0.000165386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394517635 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.56914 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525442 -0.060715 -0.280080 2 1 0 -1.667089 -0.053793 -1.348098 3 6 0 -2.025060 -1.044013 0.437355 4 1 0 -2.577637 -1.847691 -0.010810 5 1 0 -1.899038 -1.089237 1.503890 6 6 0 -0.728697 1.095085 0.270036 7 1 0 -0.712272 1.055595 1.354004 8 1 0 -1.204125 2.029095 -0.016806 9 6 0 1.525485 -0.059635 0.280080 10 1 0 1.667127 -0.052608 1.348098 11 6 0 0.727922 1.095599 -0.270041 12 1 0 1.202689 2.029947 0.016798 13 1 0 0.711525 1.056093 -1.354008 14 6 0 2.025799 -1.042582 -0.437351 15 1 0 1.899808 -1.087899 -1.503886 16 1 0 2.578944 -1.845867 0.010818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072806 0.000000 4 H 2.091149 2.415679 1.073356 0.000000 5 H 2.092840 3.042989 1.074906 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768276 7 H 2.139539 3.073073 2.640457 3.710981 2.455847 8 H 2.130696 2.514975 3.213129 4.112912 3.538279 9 C 3.101924 3.583787 3.687832 4.485239 3.779570 10 H 3.583787 4.287945 3.929960 4.804891 3.717042 11 C 2.532748 2.866948 3.557705 4.433608 3.849839 12 H 3.449885 3.800071 4.477105 5.415506 4.643432 13 H 2.721140 2.624821 3.886943 4.588543 4.425502 14 C 3.687832 3.929960 4.144221 4.692735 4.378920 15 H 3.779570 3.717043 4.378920 4.780594 4.845406 16 H 4.485239 4.804891 4.692735 5.156627 4.780594 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532748 2.721140 3.449885 0.000000 10 H 2.866948 2.624821 3.800071 1.077392 0.000000 11 C 1.553520 2.171009 2.160637 1.507748 2.195190 12 H 2.160637 2.530723 2.407049 2.130696 2.514975 13 H 2.171009 3.059498 2.530723 2.139539 3.073073 14 C 3.557705 3.886943 4.477105 1.315753 2.072806 15 H 3.849839 4.425502 4.643432 2.092840 3.042989 16 H 4.433608 4.588543 5.415506 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 H 1.086594 0.000000 13 H 1.084811 1.751783 0.000000 14 C 2.506849 3.213129 2.640457 0.000000 15 H 2.768276 3.538279 2.455847 1.074906 0.000000 16 H 3.486744 4.112912 3.710981 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347106 2.3247410 1.8441360 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5277716895 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691471106 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 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=4698750. 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= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132076 -0.000405938 0.000091805 2 1 0.000051228 -0.000084582 0.000320182 3 6 -0.000114916 0.000418074 0.000073430 4 1 -0.000017944 0.000008202 0.000032391 5 1 -0.000070058 0.000098202 -0.000329405 6 6 -0.000021863 -0.000007866 -0.000047704 7 1 -0.000012104 0.000004102 -0.000040532 8 1 0.000014614 -0.000030302 -0.000005779 9 6 0.000132364 -0.000405845 -0.000091803 10 1 -0.000051169 -0.000084620 -0.000320182 11 6 0.000021869 -0.000007850 0.000047704 12 1 -0.000014592 -0.000030312 0.000005779 13 1 0.000012101 0.000004111 0.000040531 14 6 0.000114620 0.000418155 -0.000073432 15 1 0.000069989 0.000098253 0.000329404 16 1 0.000017938 0.000008215 -0.000032391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418155 RMS 0.000161583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427346724 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 12.88346 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522170 -0.068883 -0.279145 2 1 0 -1.640870 -0.081577 -1.349891 3 6 0 -2.045624 -1.033786 0.446288 4 1 0 -2.595348 -1.841509 0.001929 5 1 0 -1.943200 -1.059058 1.516034 6 6 0 -0.729860 1.092338 0.266115 7 1 0 -0.719357 1.060810 1.350458 8 1 0 -1.205674 2.023378 -0.029921 9 6 0 1.522218 -0.067804 0.279145 10 1 0 1.640927 -0.080410 1.349891 11 6 0 0.729087 1.092853 -0.266120 12 1 0 1.204242 2.024231 0.029913 13 1 0 0.718607 1.061313 -1.350462 14 6 0 2.046355 -1.032340 -0.446284 15 1 0 1.943949 -1.057689 -1.516029 16 1 0 2.596651 -1.839672 -0.001922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043090 1.074935 1.824839 0.000000 6 C 1.507812 2.195334 2.506811 3.486732 2.768212 7 H 2.139233 3.073453 2.638908 3.709626 2.453375 8 H 2.130689 2.522410 3.206017 4.107257 3.526377 9 C 3.095156 3.557960 3.700075 4.491907 3.810722 10 H 3.557960 4.249591 3.913577 4.781684 3.719049 11 C 2.533369 2.858416 3.567792 4.442319 3.866253 12 H 3.451082 3.799072 4.481792 5.420481 4.649905 13 H 2.728762 2.621703 3.906241 4.608431 4.449493 14 C 3.700075 3.913577 4.188195 4.732975 4.446117 15 H 3.810722 3.719049 4.446117 4.850133 4.929841 16 H 4.491907 4.781684 4.732975 5.192000 4.850133 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533369 2.728762 3.451082 0.000000 10 H 2.858416 2.621703 3.799072 1.077380 0.000000 11 C 1.552997 2.170792 2.159853 1.507812 2.195334 12 H 2.159853 2.524332 2.410659 2.130689 2.522410 13 H 2.170792 3.059854 2.524332 2.139233 3.073453 14 C 3.567792 3.906241 4.481792 1.315787 2.072870 15 H 3.866253 4.449493 4.649905 2.092936 3.043090 16 H 4.442319 4.608431 5.420481 2.091152 2.415742 11 12 13 14 15 11 C 0.000000 12 H 1.086679 0.000000 13 H 1.084852 1.751710 0.000000 14 C 2.506811 3.206017 2.638908 0.000000 15 H 2.768212 3.526377 2.453375 1.074935 0.000000 16 H 3.486732 4.107257 3.709626 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4823487 2.2995418 1.8337971 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3796975423 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691529260 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 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=4698750. 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= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142646 -0.000389793 0.000095905 2 1 0.000040274 -0.000074842 0.000325939 3 6 -0.000073741 0.000399946 0.000051639 4 1 -0.000015272 0.000008171 0.000031155 5 1 -0.000055457 0.000087858 -0.000336131 6 6 -0.000019645 -0.000003914 -0.000040240 7 1 -0.000010775 0.000002975 -0.000040648 8 1 0.000015042 -0.000030494 -0.000003212 9 6 0.000142921 -0.000389692 -0.000095904 10 1 -0.000040221 -0.000074872 -0.000325938 11 6 0.000019648 -0.000003900 0.000040240 12 1 -0.000015021 -0.000030504 0.000003212 13 1 0.000010773 0.000002983 0.000040648 14 6 0.000073458 0.000399998 -0.000051641 15 1 0.000055395 0.000087899 0.000336131 16 1 0.000015266 0.000008181 -0.000031155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399998 RMS 0.000157191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468596904 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.19779 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518969 -0.077179 -0.277800 2 1 0 -1.614884 -0.109794 -1.350386 3 6 0 -2.066177 -1.023324 0.454848 4 1 0 -2.613177 -1.835083 0.014525 5 1 0 -1.987164 -1.028316 1.526887 6 6 0 -0.730969 1.089475 0.262304 7 1 0 -0.726237 1.066002 1.346927 8 1 0 -1.207157 2.017449 -0.042907 9 6 0 1.519023 -0.076103 0.277800 10 1 0 1.614961 -0.108646 1.350387 11 6 0 0.730198 1.089991 -0.262309 12 1 0 1.205729 2.018303 0.042898 13 1 0 0.725482 1.066510 -1.346931 14 6 0 2.066900 -1.021864 -0.454844 15 1 0 1.987891 -1.026916 -1.526883 16 1 0 2.614475 -1.833233 -0.014518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093028 3.043185 1.074958 1.824829 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768074 7 H 2.138931 3.073709 2.637523 3.708386 2.451222 8 H 2.130697 2.530002 3.198747 4.101487 3.514164 9 C 3.088380 3.531785 3.712443 4.498711 3.841910 10 H 3.531785 4.210235 3.897359 4.758389 3.721861 11 C 2.534024 2.850054 3.577726 4.450938 3.882332 12 H 3.452227 3.798144 4.486264 5.425258 4.656036 13 H 2.736535 2.619354 3.925198 4.628115 4.472759 14 C 3.712443 3.897359 4.232005 4.773338 4.512509 15 H 3.841910 3.721861 4.512509 4.919237 5.012641 16 H 4.498711 4.758389 4.773338 5.227732 4.919237 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534024 2.736535 3.452227 0.000000 10 H 2.850054 2.619354 3.798144 1.077360 0.000000 11 C 1.552491 2.170580 2.159087 1.507892 2.195523 12 H 2.159087 2.517908 2.414411 2.130697 2.530002 13 H 2.170580 3.060124 2.517908 2.138931 3.073709 14 C 3.577726 3.925198 4.486264 1.315827 2.072938 15 H 3.882332 4.472759 4.656036 2.093028 3.043185 16 H 4.450938 4.628115 5.425258 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198747 2.637523 0.000000 15 H 2.768074 3.514164 2.451222 1.074958 0.000000 16 H 3.486709 4.101487 3.708386 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5328724 2.2747304 1.8233471 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2349693712 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_f_try_2.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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) = -231.691578993 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 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=4698792. 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= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154561 -0.000370262 0.000099131 2 1 0.000028250 -0.000063915 0.000328637 3 6 -0.000027590 0.000378009 0.000027380 4 1 -0.000012408 0.000007860 0.000029057 5 1 -0.000039589 0.000076200 -0.000340071 6 6 -0.000016908 0.000000209 -0.000031376 7 1 -0.000009125 0.000001683 -0.000039829 8 1 0.000015111 -0.000029862 -0.000000423 9 6 0.000154823 -0.000370153 -0.000099130 10 1 -0.000028205 -0.000063936 -0.000328636 11 6 0.000016908 0.000000221 0.000031376 12 1 -0.000015089 -0.000029873 0.000000423 13 1 0.000009124 0.000001690 0.000039828 14 6 0.000027323 0.000378029 -0.000027382 15 1 0.000039535 0.000076229 0.000340070 16 1 0.000012402 0.000007869 -0.000029057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378029 RMS 0.000152239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524530675 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51211 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31437 3 -0.00466 0.62863 4 -0.00965 0.94289 5 -0.01552 1.25712 6 -0.02167 1.57133 7 -0.02768 1.88552 8 -0.03325 2.19966 9 -0.03823 2.51370 10 -0.04255 2.82763 11 -0.04630 3.14154 12 -0.04955 3.45558 13 -0.05240 3.76976 14 -0.05491 4.08401 15 -0.05712 4.39830 16 -0.05907 4.71261 17 -0.06079 5.02692 18 -0.06231 5.34123 19 -0.06364 5.65554 20 -0.06481 5.96986 21 -0.06584 6.28417 22 -0.06674 6.59849 23 -0.06754 6.91282 24 -0.06823 7.22716 25 -0.06884 7.54151 26 -0.06936 7.85585 27 -0.06981 8.17018 28 -0.07018 8.48450 29 -0.07050 8.79877 30 -0.07077 9.11299 31 -0.07099 9.42713 32 -0.07117 9.74119 33 -0.07132 10.05520 34 -0.07145 10.36925 35 -0.07156 10.68338 36 -0.07167 10.99759 37 -0.07176 11.31187 38 -0.07185 11.62618 39 -0.07194 11.94049 40 -0.07201 12.25482 41 -0.07208 12.56914 42 -0.07215 12.88346 43 -0.07221 13.19779 44 -0.07226 13.51211 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518969 -0.077179 -0.277800 2 1 0 -1.614884 -0.109794 -1.350386 3 6 0 -2.066177 -1.023324 0.454848 4 1 0 -2.613177 -1.835083 0.014525 5 1 0 -1.987164 -1.028316 1.526887 6 6 0 -0.730969 1.089475 0.262304 7 1 0 -0.726237 1.066002 1.346927 8 1 0 -1.207157 2.017449 -0.042907 9 6 0 1.519023 -0.076103 0.277800 10 1 0 1.614961 -0.108646 1.350387 11 6 0 0.730198 1.089991 -0.262309 12 1 0 1.205729 2.018303 0.042898 13 1 0 0.725482 1.066510 -1.346931 14 6 0 2.066900 -1.021864 -0.454844 15 1 0 1.987891 -1.026916 -1.526883 16 1 0 2.614475 -1.833233 -0.014518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093028 3.043185 1.074958 1.824829 0.000000 6 C 1.507892 2.195523 2.506746 3.486709 2.768074 7 H 2.138931 3.073709 2.637523 3.708386 2.451222 8 H 2.130697 2.530002 3.198747 4.101487 3.514164 9 C 3.088380 3.531785 3.712443 4.498711 3.841910 10 H 3.531785 4.210235 3.897359 4.758389 3.721861 11 C 2.534024 2.850054 3.577726 4.450938 3.882332 12 H 3.452227 3.798144 4.486264 5.425258 4.656036 13 H 2.736535 2.619354 3.925198 4.628115 4.472759 14 C 3.712443 3.897359 4.232005 4.773338 4.512509 15 H 3.841910 3.721861 4.512509 4.919237 5.012641 16 H 4.498711 4.758389 4.773338 5.227732 4.919237 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534024 2.736535 3.452227 0.000000 10 H 2.850054 2.619354 3.798144 1.077360 0.000000 11 C 1.552491 2.170580 2.159087 1.507892 2.195523 12 H 2.159087 2.517908 2.414411 2.130697 2.530002 13 H 2.170580 3.060124 2.517908 2.138931 3.073709 14 C 3.577726 3.925198 4.486264 1.315827 2.072938 15 H 3.882332 4.472759 4.656036 2.093028 3.043185 16 H 4.450938 4.628115 5.425258 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198747 2.637523 0.000000 15 H 2.768074 3.514164 2.451222 1.074958 0.000000 16 H 3.486709 4.101487 3.708386 1.073334 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5328724 2.2747304 1.8233471 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27657 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267894 0.398271 0.548313 -0.051179 -0.054759 0.268842 2 H 0.398271 0.462422 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040426 5.185864 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268842 -0.041344 -0.078619 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001075 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091707 -0.000211 0.000742 -0.000071 -0.000006 0.246647 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 13 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001075 0.000144 -0.091707 0.003914 2 H 0.002264 -0.000441 0.000144 0.000013 -0.000211 -0.000032 3 C 0.001887 0.000914 0.000818 0.000025 0.000742 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387636 -0.091707 -0.000211 0.246647 -0.044728 7 H 0.500306 -0.023300 -0.001501 0.001932 -0.041275 -0.000989 8 H -0.023300 0.504488 0.003914 -0.000032 -0.044728 -0.001539 9 C -0.001501 0.003914 5.267894 0.398271 0.268842 -0.048455 10 H 0.001932 -0.000032 0.398271 0.462422 -0.041344 -0.000441 11 C -0.041275 -0.044728 0.268842 -0.041344 5.459646 0.387636 12 H -0.000989 -0.001539 -0.048455 -0.000441 0.387636 0.504488 13 H 0.002894 -0.000989 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000117 -0.000048 0.548313 -0.040426 -0.078619 0.000914 15 H 0.000006 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000117 -0.000011 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000006 -0.000071 7 H 0.002894 0.000117 0.000006 0.000000 8 H -0.000989 -0.000048 0.000000 0.000001 9 C -0.049950 0.548313 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023300 0.000914 0.000067 -0.000063 13 H 0.500306 0.001887 0.002350 0.000054 14 C 0.001887 5.185864 0.399826 0.396278 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396278 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191788 2 H 0.217193 3 C -0.415691 4 H 0.208625 5 H 0.202392 6 C -0.457340 7 H 0.214033 8 H 0.222576 9 C -0.191788 10 H 0.217193 11 C -0.457340 12 H 0.222576 13 H 0.214033 14 C -0.415691 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025405 3 C -0.004674 6 C -0.020731 9 C 0.025405 11 C -0.020731 14 C -0.004674 APT charges: 1 1 C -0.480139 2 H 0.423334 3 C -0.903159 4 H 0.595984 5 H 0.394930 6 C -0.914512 7 H 0.382134 8 H 0.501429 9 C -0.480139 10 H 0.423334 11 C -0.914512 12 H 0.501429 13 H 0.382134 14 C -0.903159 15 H 0.394930 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056805 3 C 0.087754 6 C -0.030949 9 C -0.056805 11 C -0.030949 14 C 0.087754 Electronic spatial extent (au): = 723.7118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1944 ZZ= -36.3208 XY= -0.0013 XZ= 0.5880 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6266 ZZ= 2.5001 XY= -0.0013 XZ= 0.5880 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0082 YYY= 0.6047 ZZZ= 0.0000 XYY= -0.0056 XXY= -7.6823 XXZ= -0.0006 XZZ= 0.0004 YZZ= -1.1670 YYZ= 0.0007 XYZ= 0.9345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2102 YYYY= -258.7855 ZZZZ= -99.8207 XXXY= -0.1007 XXXZ= 38.0088 YYYX= -0.0482 YYYZ= 0.0124 ZZZX= 28.6772 ZZZY= 0.0103 XXYY= -131.7695 XXZZ= -117.7582 YYZZ= -63.0236 XXYZ= 0.0053 YYXZ= 11.5317 ZZXY= -0.0194 N-N= 2.192349693712D+02 E-N=-9.767312115599D+02 KE= 2.312753282258D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.614 -0.006 52.552 -4.476 -0.002 52.013 This type of calculation cannot be archived. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:50:04 2016.