Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7104. 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 10-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_C i_alter_IRCv2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=40,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=40,44=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=40,44=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=40,44=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; ---------------------------- IRC of Boat TS opt via 3-21G ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.71827 1.74923 0. C 7.03808 2.9553 -0.59278 C 6.71871 4.16187 -0.00057 C 4.57875 4.16228 -0.00003 C 4.25856 2.95609 -0.59248 C 4.57811 1.74946 -0.00058 H 6.92426 0.83141 -0.51819 H 7.21542 2.95496 -1.65443 H 4.08085 2.95636 -1.65407 H 4.55187 1.67443 1.07072 H 4.37185 0.83217 -0.5196 H 6.74418 1.67518 1.07138 H 6.9251 5.07923 -0.51941 H 6.74528 4.23653 1.07075 H 4.55295 4.2366 1.07132 H 4.37265 5.08 -0.51835 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 = 40 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 6.718266 1.749226 0.000000 2 6 0 7.038077 2.955301 -0.592779 3 6 0 6.718707 4.161873 -0.000565 4 6 0 4.578746 4.162279 -0.000034 5 6 0 4.258562 2.956090 -0.592482 6 6 0 4.578110 1.749461 -0.000583 7 1 0 6.924261 0.831413 -0.518187 8 1 0 7.215419 2.954964 -1.654434 9 1 0 4.080852 2.956355 -1.654073 10 1 0 4.551872 1.674427 1.070720 11 1 0 4.371852 0.832173 -0.519597 12 1 0 6.744176 1.675181 1.071376 13 1 0 6.925103 5.079228 -0.519413 14 1 0 6.745277 4.236526 1.070750 15 1 0 4.552949 4.236604 1.071322 16 1 0 4.372654 5.079995 -0.518349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.412647 1.381496 0.000000 4 C 3.224960 2.802935 2.139961 0.000000 5 C 2.803159 2.779514 2.802961 1.381450 0.000000 6 C 2.140156 2.802888 3.225196 2.412818 1.381452 7 H 1.073933 2.128243 3.376706 4.106651 3.409651 8 H 2.106684 1.076365 2.106806 3.338666 3.141774 9 H 3.339023 3.141898 3.338509 2.106655 1.076363 10 H 2.417706 3.254087 3.468460 2.708624 2.120125 11 H 2.572280 3.409073 4.106583 3.376738 2.128185 12 H 1.074244 2.120023 2.708015 3.467371 3.253832 13 H 3.376609 2.128195 1.073938 2.572147 3.409325 14 H 2.708117 2.120047 1.074242 2.417839 3.254168 15 H 3.467475 3.253742 2.417651 1.074242 2.120053 16 H 4.106654 3.409449 2.571966 1.073931 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.571993 0.000000 8 H 3.338242 2.425963 0.000000 9 H 2.106630 3.727009 3.134567 0.000000 10 H 1.074248 2.977168 4.020040 3.047901 0.000000 11 H 1.073934 2.552409 3.725583 2.425669 1.808565 12 H 2.417944 1.808614 3.047943 4.020296 2.192304 13 H 4.106691 4.247815 2.425913 3.726099 4.444482 14 H 3.468409 3.761854 3.047960 4.020281 3.372740 15 H 2.708412 4.443533 4.020087 3.047900 2.562177 16 H 3.376796 4.955920 3.726628 2.425874 3.762333 11 12 13 14 15 11 H 0.000000 12 H 2.978217 0.000000 13 H 4.955459 3.761766 0.000000 14 H 4.444319 2.561345 1.808619 0.000000 15 H 3.762177 3.370811 2.977847 2.192329 0.000000 16 H 4.247823 4.443433 2.552449 2.977585 1.808554 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): 4.5349803 3.7586095 2.3801829 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 228.8307950819 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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724435. 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) = -231.602802439 A.U. after 11 cycles NFock= 11 Conv=0.40D-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=4700843. 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 9.31D-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= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94466 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52290 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31346 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35700 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87175 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00488 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09472 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25787 1.31744 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37298 1.37361 1.40834 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47398 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84863 1.86655 1.97387 2.11075 2.63456 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342098 0.439278 -0.105848 -0.020008 -0.032979 0.081097 2 C 0.439278 5.282018 0.439169 -0.032995 -0.086039 -0.032990 3 C -0.105848 0.439169 5.342147 0.081249 -0.032999 -0.020011 4 C -0.020008 -0.032995 0.081249 5.342051 0.439181 -0.105792 5 C -0.032979 -0.086039 -0.032999 0.439181 5.281996 0.439303 6 C 0.081097 -0.032990 -0.020011 -0.105792 0.439303 5.342079 7 H 0.392457 -0.044216 0.003246 0.000120 0.000416 -0.009491 8 H -0.043447 0.407749 -0.043431 0.000475 -0.000294 0.000473 9 H 0.000474 -0.000294 0.000473 -0.043463 0.407757 -0.043463 10 H -0.016277 -0.000077 0.000331 0.000911 -0.054296 0.395189 11 H -0.009482 0.000418 0.000120 0.003246 -0.044229 0.392459 12 H 0.395208 -0.054317 0.000910 0.000333 -0.000075 -0.016273 13 H 0.003248 -0.044228 0.392455 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054312 0.395198 -0.016279 -0.000074 0.000332 15 H 0.000333 -0.000076 -0.016290 0.395190 -0.054310 0.000913 16 H 0.000120 0.000417 -0.009499 0.392454 -0.044213 0.003245 7 8 9 10 11 12 1 C 0.392457 -0.043447 0.000474 -0.016277 -0.009482 0.395208 2 C -0.044216 0.407749 -0.000294 -0.000077 0.000418 -0.054317 3 C 0.003246 -0.043431 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000475 -0.043463 0.000911 0.003246 0.000333 5 C 0.000416 -0.000294 0.407757 -0.054296 -0.044229 -0.000075 6 C -0.009491 0.000473 -0.043463 0.395189 0.392459 -0.016273 7 H 0.468309 -0.002366 -0.000007 0.000225 -0.000081 -0.023481 8 H -0.002366 0.469661 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469733 0.002373 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477421 -0.023491 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023491 0.468352 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001575 0.000227 0.477418 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000333 0.000120 2 C -0.044228 -0.054312 -0.000076 0.000417 3 C 0.392455 0.395198 -0.016290 -0.009499 4 C -0.009492 -0.016279 0.395190 0.392454 5 C 0.000417 -0.000074 -0.054310 -0.044213 6 C 0.000120 0.000332 0.000913 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468345 -0.023481 0.000227 -0.000081 14 H -0.023481 0.477411 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477443 -0.023486 16 H -0.000081 0.000226 -0.023486 0.468327 Mulliken charges: 1 1 C -0.427179 2 C -0.219506 3 C -0.427220 4 C -0.427181 5 C -0.219560 6 C -0.427189 7 H 0.214961 8 H 0.208788 9 H 0.208759 10 H 0.217631 11 H 0.214930 12 H 0.217615 13 H 0.214936 14 H 0.217636 15 H 0.217623 16 H 0.214956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005397 2 C -0.010718 3 C 0.005351 4 C 0.005398 5 C -0.010801 6 C 0.005372 APT charges: 1 1 C -1.205652 2 C -0.834742 3 C -2.218537 4 C -0.739554 5 C 0.074436 6 C 0.273196 7 H 0.331406 8 H 0.576792 9 H 0.361579 10 H 0.328377 11 H 0.034196 12 H 0.391050 13 H 1.049652 14 H 0.444101 15 H 0.381415 16 H 0.752287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.483196 2 C -0.257950 3 C -0.724785 4 C 0.394148 5 C 0.436015 6 C 0.635768 Electronic spatial extent (au): = 7269.1034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8134 YY= -35.7156 ZZ= -36.1995 XY= 0.0033 XZ= 0.8952 YZ= 0.4679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9039 YY= 3.1939 ZZ= 2.7100 XY= 0.0033 XZ= 0.8952 YZ= 0.4679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -759.4446 YYY= -316.6933 ZZZ= 20.8003 XYY= -201.7200 XXY= -132.4387 XXZ= 10.8193 XZZ= -204.4683 YZZ= -106.9953 YYZ= 6.3430 XYZ= 2.6460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9014.7479 YYYY= -2179.8670 ZZZZ= -97.0780 XXXY= -2244.5202 XXXZ= 126.1926 YYYX= -1788.7506 YYYZ= 48.0700 ZZZX= 117.4885 ZZZY= 61.4794 XXYY= -1647.3429 XXZZ= -1231.5366 YYZZ= -385.1121 XXYZ= 31.9833 YYXZ= 35.8405 ZZXY= -604.3454 N-N= 2.288307950819D+02 E-N=-9.960072028188D+02 KE= 2.312134707005D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.555 0.005 74.161 0.002 -0.004 47.594 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 -0.000002209 -0.000003659 -0.000040554 2 6 0.000051164 -0.000002947 0.000069074 3 6 -0.000018545 -0.000014720 -0.000050699 4 6 0.000050178 0.000012169 0.000017888 5 6 -0.000032492 -0.000043845 0.000009241 6 6 -0.000029735 0.000028316 0.000004537 7 1 0.000008962 0.000005749 -0.000003692 8 1 -0.000019984 0.000005611 0.000001377 9 1 0.000021376 0.000003693 -0.000008142 10 1 0.000009954 0.000007556 -0.000000867 11 1 -0.000007524 0.000003645 -0.000002940 12 1 -0.000001005 -0.000001190 -0.000000634 13 1 -0.000002893 0.000001464 0.000005573 14 1 -0.000006688 0.000006353 0.000002614 15 1 -0.000006308 -0.000000698 0.000006756 16 1 -0.000014251 -0.000007497 -0.000009533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069074 RMS 0.000021337 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 0.2907 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 1.090821 -1.203308 0.185322 2 6 0 1.389659 -0.006964 -0.405812 3 6 0 1.049319 1.209350 0.188054 4 6 0 -1.048697 1.209746 0.188576 5 6 0 -1.389853 -0.006172 -0.405520 6 6 0 -1.091273 -1.203065 0.184730 7 1 0 1.276809 -2.124919 -0.332961 8 1 0 1.567013 -0.003579 -1.467465 9 1 0 -1.567556 -0.002181 -1.467112 10 1 0 -1.082232 -1.277958 1.256135 11 1 0 -1.277560 -2.124158 -0.334366 12 1 0 1.081494 -1.277207 1.256789 13 1 0 1.275707 2.122895 -0.330708 14 1 0 1.111152 1.284135 1.259258 15 1 0 -1.109756 1.284221 1.259845 16 1 0 -1.274788 2.123664 -0.329642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367473 0.000000 3 C 2.413016 1.395681 0.000000 4 C 3.224961 2.789132 2.098015 0.000000 5 C 2.817086 2.779513 2.789154 1.395634 0.000000 6 C 2.182094 2.816811 3.225195 2.413189 1.367515 7 H 1.073581 2.122210 3.382389 4.098776 3.406676 8 H 2.097096 1.076371 2.116589 3.325142 3.141782 9 H 3.352642 3.141894 3.324968 2.116432 1.076370 10 H 2.423711 3.238478 3.445432 2.707300 2.114985 11 H 2.593699 3.406123 4.098727 3.382420 2.122154 12 H 1.074053 2.114882 2.706694 3.444376 3.238264 13 H 3.371067 2.134227 1.074677 2.550755 3.412292 14 H 2.709451 2.125314 1.075590 2.411812 3.269771 15 H 3.490693 3.269349 2.411627 1.075589 2.125326 16 H 4.114612 3.412426 2.550578 1.074669 2.134292 6 7 8 9 10 6 C 0.000000 7 H 2.593382 0.000000 8 H 3.351865 2.423097 0.000000 9 H 2.097033 3.725953 3.134570 0.000000 10 H 1.074057 2.967768 4.007560 3.046180 0.000000 11 H 1.073581 2.554370 3.724562 2.422807 1.812154 12 H 2.423989 1.812200 3.046213 4.007841 2.163727 13 H 4.114642 4.247815 2.428780 3.727131 4.432127 14 H 3.491625 3.766198 3.049760 4.032763 3.372723 15 H 2.709761 4.455890 4.032585 3.049706 2.562329 16 H 3.371258 4.955917 3.727686 2.428738 3.758031 11 12 13 14 15 11 H 0.000000 12 H 2.968878 0.000000 13 H 4.955466 3.757467 0.000000 14 H 4.456685 2.561515 1.805156 0.000000 15 H 3.766526 3.370830 2.987251 2.220908 0.000000 16 H 4.247826 4.431111 2.550495 2.986992 1.805095 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): 4.5349063 3.7580154 2.3799117 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 228.8277767679 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= -10.673958 -5.585358 0.353433 Rot= 1.000000 0.000010 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=4724407. 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) = -231.603914060 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700805. 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= 4.63D-02 8.80D-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= 3.32D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.39D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.011924228 0.001140375 -0.000287308 2 6 -0.000046512 -0.003554601 -0.000497119 3 6 -0.012705617 0.002265872 0.001505817 4 6 0.012737428 0.002287051 0.001569252 5 6 0.000063448 -0.003593675 -0.000559750 6 6 -0.011955039 0.001176690 -0.000246643 7 1 0.000126056 0.000074280 -0.000040791 8 1 0.000082635 -0.000132385 0.000014205 9 1 -0.000080619 -0.000133950 0.000004449 10 1 0.000651163 0.000194075 -0.000496624 11 1 -0.000126222 0.000071850 -0.000040048 12 1 -0.000639940 0.000184817 -0.000495362 13 1 -0.000052547 -0.000130186 0.000127437 14 1 0.000675569 0.000147745 -0.000337418 15 1 -0.000688900 0.000141181 -0.000332542 16 1 0.000034867 -0.000139140 0.000112445 ------------------------------------------------------------------- Cartesian Forces: Max 0.012737428 RMS 0.003695670 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 = 0.000005178 at pt 1 Maximum DWI gradient std dev = 0.028684440 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 = 0.29067 NET REACTION COORDINATE UP TO THIS POINT = 0.29067 # 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 1.111039 -1.200939 0.184089 2 6 0 1.389396 -0.013114 -0.406336 3 6 0 1.027413 1.212913 0.189958 4 6 0 -1.026784 1.213290 0.190517 5 6 0 -1.389544 -0.012345 -0.406116 6 6 0 -1.111530 -1.200647 0.183558 7 1 0 1.279710 -2.125377 -0.334338 8 1 0 1.568779 -0.006146 -1.467540 9 1 0 -1.569213 -0.004777 -1.467272 10 1 0 -1.068880 -1.274698 1.253528 11 1 0 -1.280498 -2.124639 -0.335576 12 1 0 1.068245 -1.274149 1.254113 13 1 0 1.274459 2.122039 -0.328788 14 1 0 1.124703 1.287515 1.259475 15 1 0 -1.123477 1.287529 1.260118 16 1 0 -1.273706 2.122723 -0.327755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355365 0.000000 3 C 2.415308 1.410582 0.000000 4 C 3.224722 2.774568 2.054197 0.000000 5 C 2.830904 2.778940 2.774571 1.410584 0.000000 6 C 2.222569 2.830696 3.224964 2.415434 1.355385 7 H 1.073221 2.116335 3.388617 4.091710 3.405140 8 H 2.089243 1.076281 2.127553 3.312571 3.142982 9 H 3.367722 3.143091 3.312348 2.127482 1.076285 10 H 2.429236 3.223332 3.422548 2.705891 2.109687 11 H 2.615860 3.404685 4.091687 3.388645 2.116283 12 H 1.073379 2.109606 2.705471 3.421657 3.223235 13 H 3.366293 2.139650 1.075471 2.528087 3.414453 14 H 2.710912 2.129935 1.076520 2.403556 3.284094 15 H 3.513314 3.283790 2.403568 1.076526 2.129977 16 H 4.122587 3.414687 2.528028 1.075475 2.139644 6 7 8 9 10 6 C 0.000000 7 H 2.615601 0.000000 8 H 3.367048 2.420506 0.000000 9 H 2.089214 3.727848 3.137992 0.000000 10 H 1.073378 2.959874 3.996334 3.043975 0.000000 11 H 1.073225 2.560209 3.726626 2.420312 1.814507 12 H 2.429591 1.814520 3.043971 3.996677 2.137126 13 H 4.122582 4.247423 2.431574 3.729070 4.419591 14 H 3.514155 3.769894 3.050798 4.045040 3.372948 15 H 2.711115 4.468280 4.044992 3.050802 2.562817 16 H 3.366382 4.956444 3.729734 2.431477 3.752983 11 12 13 14 15 11 H 0.000000 12 H 2.960919 0.000000 13 H 4.956020 3.752625 0.000000 14 H 4.469002 2.562292 1.800399 0.000000 15 H 3.770118 3.371332 2.995184 2.248181 0.000000 16 H 4.247375 4.418799 2.548165 2.994868 1.800406 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): 4.5318804 3.7584033 2.3793128 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 228.8124588480 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= -0.000003 0.000104 -0.000078 Rot= 1.000000 0.000013 0.000000 -0.000001 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=4724437. 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) = -231.607033395 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4700847. 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 8.05D-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= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-12 4.34D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-14 2.06D-08. 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 0.021471275 0.001783308 -0.000617708 2 6 -0.000420861 -0.005728033 -0.000976330 3 6 -0.023687538 0.003762172 0.002391377 4 6 0.023681334 0.003747226 0.002388306 5 6 0.000434590 -0.005731934 -0.000998651 6 6 -0.021479186 0.001803687 -0.000599587 7 1 0.000399505 0.000015481 -0.000066584 8 1 0.000228031 -0.000222794 0.000006655 9 1 -0.000223735 -0.000223436 0.000004469 10 1 0.001075670 0.000301507 -0.000575540 11 1 -0.000402832 0.000014677 -0.000060731 12 1 -0.001072937 0.000295354 -0.000574800 13 1 -0.000226667 -0.000178224 0.000195162 14 1 0.001110244 0.000271960 -0.000355563 15 1 -0.001111880 0.000269440 -0.000357772 16 1 0.000224988 -0.000180393 0.000197297 ------------------------------------------------------------------- Cartesian Forces: Max 0.023687538 RMS 0.006717273 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 = 0.000014036 at pt 27 Maximum DWI gradient std dev = 0.018413908 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 0.58125 # 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 1.131066 -1.199227 0.183263 2 6 0 1.388860 -0.018402 -0.407206 3 6 0 1.004900 1.216302 0.191901 4 6 0 -1.004276 1.216663 0.192452 5 6 0 -1.388999 -0.017635 -0.407004 6 6 0 -1.131562 -1.198918 0.182743 7 1 0 1.285349 -2.125930 -0.335119 8 1 0 1.571641 -0.008264 -1.467671 9 1 0 -1.572036 -0.006901 -1.467423 10 1 0 -1.057249 -1.271784 1.250489 11 1 0 -1.286171 -2.125198 -0.336305 12 1 0 1.056643 -1.271287 1.251061 13 1 0 1.271305 2.120925 -0.326983 14 1 0 1.136612 1.290673 1.258750 15 1 0 -1.135396 1.290665 1.259401 16 1 0 -1.270570 2.121604 -0.325936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345161 0.000000 3 C 2.418837 1.425078 0.000000 4 C 3.224329 2.758999 2.009177 0.000000 5 C 2.845224 2.777858 2.758992 1.425079 0.000000 6 C 2.262628 2.845027 3.224568 2.418952 1.345178 7 H 1.072987 2.111299 3.395131 4.085785 3.406201 8 H 2.082807 1.076150 2.138909 3.300273 3.144915 9 H 3.384252 3.145011 3.300027 2.138842 1.076153 10 H 2.435767 3.209730 3.400535 2.704555 2.104811 11 H 2.640153 3.405790 4.085784 3.395156 2.111254 12 H 1.072811 2.104741 2.704181 3.399697 3.209670 13 H 3.362057 2.144056 1.076362 2.503152 3.414244 14 H 2.712251 2.133709 1.077519 2.392880 3.296228 15 H 3.534754 3.295922 2.392897 1.077520 2.133746 16 H 4.129776 3.414498 2.503096 1.076362 2.144048 6 7 8 9 10 6 C 0.000000 7 H 2.639884 0.000000 8 H 3.383612 2.418501 0.000000 9 H 2.082779 3.733235 3.143677 0.000000 10 H 1.072807 2.954909 3.986972 3.041707 0.000000 11 H 1.072990 2.571521 3.732089 2.418332 1.816215 12 H 2.436141 1.816229 3.041702 3.987327 2.113893 13 H 4.129764 4.246886 2.434094 3.729991 4.406933 14 H 3.535601 3.773025 3.051206 4.056167 3.373319 15 H 2.712422 4.480583 4.056130 3.051213 2.563656 16 H 3.362134 4.957252 3.730691 2.434010 3.747760 11 12 13 14 15 11 H 0.000000 12 H 2.955956 0.000000 13 H 4.956847 3.747453 0.000000 14 H 4.481323 2.563219 1.794996 0.000000 15 H 3.773213 3.371751 2.999693 2.272009 0.000000 16 H 4.246843 4.406194 2.541875 2.999367 1.795000 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): 4.5275405 3.7588139 2.3784004 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 228.7936859187 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000091 -0.000116 Rot= 1.000000 0.000019 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=4724381. 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) = -231.611655950 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=4700771. 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= 4.60D-02 7.18D-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= 3.05D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.96D-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 0.027693276 0.001557872 -0.000486969 2 6 -0.000939763 -0.006294347 -0.001553607 3 6 -0.031717819 0.004517943 0.002921911 4 6 0.031712816 0.004498090 0.002909554 5 6 0.000950390 -0.006296163 -0.001574973 6 6 -0.027699133 0.001578841 -0.000475286 7 1 0.000888587 -0.000032112 -0.000035088 8 1 0.000399710 -0.000217379 -0.000003711 9 1 -0.000395737 -0.000217931 -0.000005797 10 1 0.001187065 0.000337600 -0.000637506 11 1 -0.000892363 -0.000032831 -0.000030096 12 1 -0.001183787 0.000332341 -0.000638235 13 1 -0.000543946 -0.000209751 0.000223995 14 1 0.001200429 0.000345008 -0.000420228 15 1 -0.001201592 0.000343064 -0.000419229 16 1 0.000541867 -0.000210245 0.000225266 ------------------------------------------------------------------- Cartesian Forces: Max 0.031717819 RMS 0.008785590 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 = 0.000014308 at pt 28 Maximum DWI gradient std dev = 0.011099720 at pt 24 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 0.87182 # 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 1.150864 -1.198187 0.182812 2 6 0 1.388033 -0.022682 -0.408320 3 6 0 0.981855 1.219368 0.193773 4 6 0 -0.981235 1.219716 0.194315 5 6 0 -1.388165 -0.021916 -0.408132 6 6 0 -1.151364 -1.197864 0.182298 7 1 0 1.294595 -2.126581 -0.335289 8 1 0 1.575411 -0.009661 -1.467808 9 1 0 -1.575776 -0.008302 -1.467576 10 1 0 -1.047805 -1.269329 1.247225 11 1 0 -1.295448 -2.125852 -0.336438 12 1 0 1.047226 -1.268870 1.247788 13 1 0 1.265648 2.119653 -0.325386 14 1 0 1.146041 1.293643 1.257153 15 1 0 -1.144830 1.293620 1.257813 16 1 0 -1.264929 2.120328 -0.324330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336974 0.000000 3 C 2.423480 1.438814 0.000000 4 C 3.223699 2.742289 1.963090 0.000000 5 C 2.859982 2.776198 2.742275 1.438814 0.000000 6 C 2.302228 2.859793 3.223937 2.423589 1.336988 7 H 1.072848 2.107238 3.401924 4.081370 3.410590 8 H 2.077831 1.076009 2.150273 3.287926 3.147356 9 H 3.402084 3.147442 3.287664 2.150207 1.076013 10 H 2.443805 3.198166 3.379778 2.703405 2.100498 11 H 2.667325 3.410214 4.081389 3.401949 2.107198 12 H 1.072338 2.100435 2.703063 3.378982 3.198139 13 H 3.358497 2.147430 1.077301 2.475572 3.411142 14 H 2.713568 2.136604 1.078541 2.379157 3.305461 15 H 3.554566 3.305154 2.379178 1.078542 2.136638 16 H 4.135915 3.411415 2.475520 1.077301 2.147422 6 7 8 9 10 6 C 0.000000 7 H 2.667045 0.000000 8 H 3.401467 2.417190 0.000000 9 H 2.077803 3.742754 3.151187 0.000000 10 H 1.072334 2.953992 3.979879 3.039586 0.000000 11 H 1.072851 2.590043 3.741670 2.417038 1.817401 12 H 2.444198 1.817413 3.039581 3.980247 2.095031 13 H 4.135892 4.246344 2.436198 3.729139 4.394356 14 H 3.555417 3.775695 3.050963 4.065402 3.373705 15 H 2.713718 4.492944 4.065374 3.050976 2.564807 16 H 3.358567 4.958581 3.729870 2.436125 3.742553 11 12 13 14 15 11 H 0.000000 12 H 2.955048 0.000000 13 H 4.958190 3.742282 0.000000 14 H 4.493701 2.564435 1.789142 0.000000 15 H 3.775859 3.372176 2.999876 2.290871 0.000000 16 H 4.246308 4.393664 2.530577 2.999545 1.789147 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): 4.5222636 3.7592577 2.3772721 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 228.7760168566 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000084 -0.000145 Rot= 1.000000 0.000024 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=4724364. 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) = -231.617219490 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700746. 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 6.93D-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= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 3.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.89D-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 0.030982582 0.000905529 -0.000112431 2 6 -0.001570739 -0.005636423 -0.002029730 3 6 -0.036531259 0.004505044 0.003068042 4 6 0.036526982 0.004484216 0.003051895 5 6 0.001579609 -0.005637882 -0.002050837 6 6 -0.030987372 0.000926525 -0.000104111 7 1 0.001518054 -0.000074069 0.000032776 8 1 0.000560086 -0.000132767 -0.000005817 9 1 -0.000556677 -0.000133254 -0.000007758 10 1 0.001042668 0.000299479 -0.000653330 11 1 -0.001521783 -0.000074447 0.000037133 12 1 -0.001039371 0.000294803 -0.000653690 13 1 -0.000962114 -0.000229967 0.000211942 14 1 0.001000215 0.000367851 -0.000499001 15 1 -0.001000847 0.000365890 -0.000498085 16 1 0.000959966 -0.000230527 0.000213003 ------------------------------------------------------------------- Cartesian Forces: Max 0.036531259 RMS 0.009937167 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 = 0.000011942 at pt 33 Maximum DWI gradient std dev = 0.007742442 at pt 24 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 1.16238 # 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 1.170462 -1.197712 0.182694 2 6 0 1.386867 -0.025951 -0.409599 3 6 0 0.958508 1.221996 0.195511 4 6 0 -0.957890 1.222331 0.196042 5 6 0 -1.386995 -0.025186 -0.409424 6 6 0 -1.170964 -1.197376 0.182184 7 1 0 1.308007 -2.127303 -0.334823 8 1 0 1.579958 -0.010151 -1.467892 9 1 0 -1.580300 -0.008796 -1.467673 10 1 0 -1.040805 -1.267513 1.243906 11 1 0 -1.308885 -2.126576 -0.335942 12 1 0 1.040250 -1.267085 1.244465 13 1 0 1.257226 2.118287 -0.324086 14 1 0 1.152554 1.296402 1.254837 15 1 0 -1.151347 1.296364 1.255502 16 1 0 -1.256523 2.118959 -0.323023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330664 0.000000 3 C 2.429007 1.451558 0.000000 4 C 3.222835 2.724499 1.916399 0.000000 5 C 2.875067 2.773863 2.724481 1.451558 0.000000 6 C 2.341426 2.874882 3.223072 2.429110 1.330676 7 H 1.072793 2.104161 3.408990 4.078744 3.418698 8 H 2.074228 1.075880 2.161319 3.275418 3.150142 9 H 3.421100 3.150222 3.275146 2.161253 1.075883 10 H 2.453720 3.188910 3.360661 2.702632 2.096837 11 H 2.697950 3.418352 4.078781 3.409015 2.104125 12 H 1.071972 2.096780 2.702316 3.359903 3.188915 13 H 3.355623 2.149855 1.078216 2.445406 3.404947 14 H 2.714851 2.138660 1.079519 2.362310 3.311445 15 H 3.572412 3.311134 2.362330 1.079519 2.138692 16 H 4.140810 3.405238 2.445360 1.078217 2.149848 6 7 8 9 10 6 C 0.000000 7 H 2.697658 0.000000 8 H 3.420501 2.416637 0.000000 9 H 2.074200 3.756825 3.160259 0.000000 10 H 1.071967 2.957793 3.975325 3.037776 0.000000 11 H 1.072795 2.616892 3.755793 2.416500 1.818180 12 H 2.454132 1.818191 3.037770 3.975709 2.081054 13 H 4.140778 4.245908 2.437765 3.726101 4.382144 14 H 3.573269 3.777955 3.050083 4.072357 3.374108 15 H 2.714983 4.505447 4.072332 3.050102 2.566284 16 H 3.355686 4.960614 3.726857 2.437703 3.737645 11 12 13 14 15 11 H 0.000000 12 H 2.958858 0.000000 13 H 4.960235 3.737402 0.000000 14 H 4.506222 2.565968 1.783100 0.000000 15 H 3.778098 3.372608 2.995310 2.303901 0.000000 16 H 4.245877 4.381492 2.513750 2.994978 1.783106 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): 4.5166223 3.7594722 2.3759655 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 228.7649328659 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000079 -0.000161 Rot= 1.000000 0.000028 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=4724364. 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) = -231.623248698 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700746. 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= 4.57D-02 6.65D-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= 2.71D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 7.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-07 8.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 3.66D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.75D-08. 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 0.032127489 0.000237687 0.000298019 2 6 -0.002235109 -0.004377757 -0.002282862 3 6 -0.038443215 0.003909962 0.002892428 4 6 0.038439611 0.003888982 0.002874404 5 6 0.002242964 -0.004379178 -0.002303633 6 6 -0.032131580 0.000258275 0.000303934 7 1 0.002188905 -0.000094631 0.000115331 8 1 0.000680019 0.000000508 0.000005603 9 1 -0.000677221 0.000000075 0.000003818 10 1 0.000749791 0.000206865 -0.000628127 11 1 -0.002192370 -0.000094633 0.000119156 12 1 -0.000746737 0.000202644 -0.000628190 13 1 -0.001380627 -0.000235016 0.000170853 14 1 0.000632945 0.000356998 -0.000556617 15 1 -0.000633326 0.000354883 -0.000555854 16 1 0.001378461 -0.000235664 0.000171737 ------------------------------------------------------------------- Cartesian Forces: Max 0.038443215 RMS 0.010352673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009523 at pt 45 Maximum DWI gradient std dev = 0.005991061 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 1.45294 # 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 1.189944 -1.197638 0.182846 2 6 0 1.385334 -0.028295 -0.410953 3 6 0 0.935164 1.224102 0.197061 4 6 0 -0.934548 1.224424 0.197581 5 6 0 -1.385457 -0.027531 -0.410791 6 6 0 -1.190449 -1.197290 0.182339 7 1 0 1.325935 -2.127986 -0.333748 8 1 0 1.585131 -0.009617 -1.467845 9 1 0 -1.585455 -0.008265 -1.467637 10 1 0 -1.036327 -1.266483 1.240649 11 1 0 -1.326837 -2.127257 -0.334841 12 1 0 1.035793 -1.266084 1.241205 13 1 0 1.246172 2.116867 -0.323138 14 1 0 1.156047 1.298941 1.251989 15 1 0 -1.154841 1.298886 1.252660 16 1 0 -1.245485 2.117534 -0.322069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325948 0.000000 3 C 2.435147 1.463158 0.000000 4 C 3.221811 2.705821 1.869712 0.000000 5 C 2.890371 2.770790 2.705799 1.463157 0.000000 6 C 2.380393 2.890190 3.222046 2.435244 1.325959 7 H 1.072805 2.101949 3.416277 4.078081 3.430669 8 H 2.071798 1.075773 2.171735 3.262711 3.153106 9 H 3.441155 3.153184 3.262433 2.171671 1.075776 10 H 2.465760 3.182034 3.343481 2.702400 2.093835 11 H 2.732468 3.430350 4.078134 3.416304 2.101917 12 H 1.071714 2.093783 2.702108 3.342757 3.182068 13 H 3.353375 2.151464 1.079056 2.413119 3.395820 14 H 2.716086 2.139978 1.080400 2.342630 3.314153 15 H 3.588196 3.313835 2.342649 1.080400 2.140008 16 H 4.144469 3.396129 2.413078 1.079057 2.151457 6 7 8 9 10 6 C 0.000000 7 H 2.732165 0.000000 8 H 3.440569 2.416784 0.000000 9 H 2.071770 3.775594 3.170587 0.000000 10 H 1.071709 2.966681 3.973373 3.036358 0.000000 11 H 1.072807 2.652773 3.774607 2.416659 1.818652 12 H 2.466188 1.818663 3.036352 3.973774 2.072121 13 H 4.144426 4.245615 2.438684 3.720776 4.370617 14 H 3.589062 3.779848 3.048596 4.076885 3.374616 15 H 2.716201 4.518229 4.076858 3.048621 2.568133 16 H 3.353433 4.963545 3.721554 2.438632 3.733283 11 12 13 14 15 11 H 0.000000 12 H 2.967754 0.000000 13 H 4.963175 3.733066 0.000000 14 H 4.519024 2.567865 1.777119 0.000000 15 H 3.779973 3.373141 2.986151 2.310888 0.000000 16 H 4.245590 4.370003 2.491658 2.985818 1.777124 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): 4.5112821 3.7589633 2.3744392 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 228.7652550885 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000080 -0.000164 Rot= 1.000000 0.000028 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=4724366. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629387096 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700758. 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= 4.56D-02 6.34D-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= 2.55D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 8.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.031879949 -0.000214093 0.000626233 2 6 -0.002841244 -0.003007939 -0.002298047 3 6 -0.037927804 0.002979179 0.002502467 4 6 0.037924708 0.002958704 0.002484142 5 6 0.002848407 -0.003009528 -0.002318401 6 6 -0.031883457 -0.000194162 0.000630435 7 1 0.002813547 -0.000080961 0.000193228 8 1 0.000749986 0.000149460 0.000030150 9 1 -0.000747773 0.000149068 0.000028525 10 1 0.000403944 0.000083846 -0.000576857 11 1 -0.002816636 -0.000080585 0.000196621 12 1 -0.000401278 0.000080001 -0.000576688 13 1 -0.001702168 -0.000231204 0.000115637 14 1 0.000227698 0.000326228 -0.000577216 15 1 -0.000227961 0.000323887 -0.000576647 16 1 0.001700082 -0.000231900 0.000116421 ------------------------------------------------------------------- Cartesian Forces: Max 0.037927804 RMS 0.010217003 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= -0.0018509576 Current lowest Hessian eigenvalue = 0.0005945808 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007356 at pt 33 Maximum DWI gradient std dev = 0.004785488 at pt 47 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 1.74350 # 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 1.209478 -1.197792 0.183204 2 6 0 1.383425 -0.029848 -0.412302 3 6 0 0.912178 1.225634 0.198388 4 6 0 -0.911564 1.225944 0.198897 5 6 0 -1.383544 -0.029085 -0.412152 6 6 0 -1.209984 -1.197431 0.182699 7 1 0 1.348609 -2.128445 -0.332130 8 1 0 1.590790 -0.008012 -1.467592 9 1 0 -1.591099 -0.006663 -1.467395 10 1 0 -1.034333 -1.266352 1.237510 11 1 0 -1.349533 -2.127713 -0.333199 12 1 0 1.033817 -1.265979 1.238067 13 1 0 1.232973 2.115380 -0.322567 14 1 0 1.156740 1.301254 1.248802 15 1 0 -1.155535 1.301180 1.249475 16 1 0 -1.232301 2.116042 -0.321492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322489 0.000000 3 C 2.441641 1.473517 0.000000 4 C 3.220801 2.686550 1.823742 0.000000 5 C 2.905871 2.766969 2.686526 1.473514 0.000000 6 C 2.419462 2.905693 3.221035 2.441734 1.322499 7 H 1.072866 2.100417 3.423707 4.079497 3.446502 8 H 2.070290 1.075692 2.181258 3.249863 3.156114 9 H 3.462152 3.156193 3.249583 2.181196 1.075695 10 H 2.480111 3.177480 3.328464 2.702837 2.091450 11 H 2.771274 3.446208 4.079566 3.423734 2.100388 12 H 1.071560 2.091402 2.702566 3.327771 3.177541 13 H 3.351636 2.152368 1.079792 2.379509 3.384216 14 H 2.717261 2.140674 1.081155 2.320744 3.313852 15 H 3.602094 3.313527 2.320761 1.081155 2.140701 16 H 4.147107 3.384540 2.379474 1.079792 2.152362 6 7 8 9 10 6 C 0.000000 7 H 2.770963 0.000000 8 H 3.461577 2.417470 0.000000 9 H 2.070263 3.799036 3.181889 0.000000 10 H 1.071555 2.980836 3.973948 3.035345 0.000000 11 H 1.072869 2.698142 3.798088 2.417356 1.818906 12 H 2.480553 1.818917 3.035339 3.974366 2.068150 13 H 4.147054 4.245411 2.438833 3.713365 4.360118 14 H 3.602969 3.781401 3.046534 4.079092 3.375430 15 H 2.717358 4.531506 4.079061 3.046564 2.570419 16 H 3.351688 4.967583 3.714161 2.438792 3.729647 11 12 13 14 15 11 H 0.000000 12 H 2.981915 0.000000 13 H 4.967221 3.729454 0.000000 14 H 4.532322 2.570196 1.771386 0.000000 15 H 3.781507 3.373974 2.973081 2.312276 0.000000 16 H 4.245390 4.359539 2.465275 2.972746 1.771392 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): 4.5068841 3.7569489 2.3725294 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 228.7782653313 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000084 -0.000158 Rot= 1.000000 0.000025 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=4724421. 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) = -231.635372843 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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= 4.55D-02 6.03D-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= 2.42D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.030793127 -0.000391235 0.000837212 2 6 -0.003296552 -0.001796899 -0.002124581 3 6 -0.035423170 0.001924972 0.002002378 4 6 0.035420451 0.001905529 0.001985071 5 6 0.003303113 -0.001798736 -0.002144439 6 6 -0.030796088 -0.000372098 0.000840154 7 1 0.003330882 -0.000027596 0.000254336 8 1 0.000772144 0.000287358 0.000062995 9 1 -0.000770450 0.000287005 0.000061523 10 1 0.000066568 -0.000048108 -0.000514102 11 1 -0.003333548 -0.000026867 0.000257387 12 1 -0.000064334 -0.000051632 -0.000513765 13 1 -0.001862444 -0.000227214 0.000058502 14 1 -0.000118952 0.000282993 -0.000561182 15 1 0.000118741 0.000280413 -0.000560779 16 1 0.001860511 -0.000227886 0.000059290 ------------------------------------------------------------------- Cartesian Forces: Max 0.035423170 RMS 0.009674349 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 = 0.000005800 at pt 33 Maximum DWI gradient std dev = 0.003972932 at pt 47 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 2.03406 # 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 1.229324 -1.198014 0.183718 2 6 0 1.381170 -0.030750 -0.413588 3 6 0 0.889971 1.226570 0.199472 4 6 0 -0.889358 1.226867 0.199970 5 6 0 -1.381285 -0.029988 -0.413451 6 6 0 -1.229832 -1.197641 0.183215 7 1 0 1.376242 -2.128440 -0.330056 8 1 0 1.596823 -0.005346 -1.467074 9 1 0 -1.597121 -0.003999 -1.466889 10 1 0 -1.034762 -1.267203 1.234502 11 1 0 -1.377185 -2.127701 -0.331103 12 1 0 1.034262 -1.266857 1.235060 13 1 0 1.218379 2.113766 -0.322372 14 1 0 1.155113 1.303318 1.245438 15 1 0 -1.153909 1.303222 1.246114 16 1 0 -1.217721 2.114424 -0.321291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319976 0.000000 3 C 2.448267 1.482556 0.000000 4 C 3.220113 2.667087 1.779329 0.000000 5 C 2.921673 2.762455 2.667061 1.482553 0.000000 6 C 2.459156 2.921496 3.220346 2.448355 1.319985 7 H 1.072960 2.099359 3.431174 4.083131 3.466181 8 H 2.069451 1.075632 2.189665 3.237048 3.159091 9 H 3.484101 3.159173 3.236770 2.189606 1.075635 10 H 2.497002 3.175177 3.315839 2.704032 2.089625 11 H 2.814826 3.465910 4.083214 3.431201 2.099333 12 H 1.071498 2.089581 2.703782 3.315176 3.175264 13 H 3.350244 2.152619 1.080412 2.345632 3.370791 14 H 2.718348 2.140842 1.081774 2.297544 3.311031 15 H 3.614508 3.310698 2.297560 1.081774 2.140866 16 H 4.149133 3.371131 2.345601 1.080413 2.152615 6 7 8 9 10 6 C 0.000000 7 H 2.814508 0.000000 8 H 3.483533 2.418470 0.000000 9 H 2.069426 3.827077 3.193944 0.000000 10 H 1.071493 3.000418 3.976938 3.034707 0.000000 11 H 1.072962 2.753427 3.826166 2.418366 1.819019 12 H 2.497458 1.819029 3.034702 3.977375 2.069024 13 H 4.149069 4.245150 2.438073 3.704307 4.351030 14 H 3.615394 3.782597 3.043917 4.079287 3.376870 15 H 2.718425 4.545579 4.079249 3.043953 2.573212 16 H 3.350290 4.972989 3.705119 2.438043 3.726844 11 12 13 14 15 11 H 0.000000 12 H 3.001499 0.000000 13 H 4.972633 3.726675 0.000000 14 H 4.546416 2.573035 1.766029 0.000000 15 H 3.782685 3.375429 2.957175 2.309022 0.000000 16 H 4.245133 4.350485 2.436101 2.956835 1.766034 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): 4.5039851 3.7522961 2.3699155 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 228.7993996904 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000091 -0.000146 Rot= 1.000000 0.000018 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=4724421. 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) = -231.641008870 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=4700828. 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 5.73D-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= 2.29D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-10 4.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 3.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. 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 0.029218286 -0.000334809 0.000940787 2 6 -0.003515750 -0.000855039 -0.001835447 3 6 -0.031303740 0.000904625 0.001475577 4 6 0.031301312 0.000886649 0.001460397 5 6 0.003521692 -0.000857075 -0.001854699 6 6 -0.029220715 -0.000316562 0.000942741 7 1 0.003703510 0.000063177 0.000293761 8 1 0.000753658 0.000395903 0.000096952 9 1 -0.000752402 0.000395597 0.000095620 10 1 -0.000232700 -0.000172555 -0.000449186 11 1 -0.003705739 0.000064213 0.000296538 12 1 0.000234516 -0.000175792 -0.000448729 13 1 -0.001837409 -0.000227452 0.000007425 14 1 -0.000352144 0.000229971 -0.000515181 15 1 0.000351966 0.000227178 -0.000514880 16 1 0.001835661 -0.000228030 0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.031303740 RMS 0.008833642 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 = 0.000004728 at pt 33 Maximum DWI gradient std dev = 0.003553430 at pt 71 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 = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 2.32461 # 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 1.249832 -1.198169 0.184355 2 6 0 1.378645 -0.031133 -0.414778 3 6 0 0.869072 1.226905 0.200304 4 6 0 -0.868461 1.227190 0.200792 5 6 0 -1.378755 -0.030373 -0.414655 6 6 0 -1.250341 -1.197783 0.183853 7 1 0 1.409099 -2.127682 -0.327623 8 1 0 1.603151 -0.001671 -1.466264 9 1 0 -1.603439 -0.000327 -1.466089 10 1 0 -1.037637 -1.269110 1.231616 11 1 0 -1.410060 -2.126933 -0.328647 12 1 0 1.037152 -1.268789 1.232177 13 1 0 1.203324 2.111942 -0.322541 14 1 0 1.151823 1.305072 1.242041 15 1 0 -1.150620 1.304952 1.242720 16 1 0 -1.202681 2.112595 -0.321451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318153 0.000000 3 C 2.454835 1.490185 0.000000 4 C 3.220217 2.647978 1.737533 0.000000 5 C 2.938032 2.757400 2.647952 1.490181 0.000000 6 C 2.500173 2.937856 3.220449 2.454916 1.318161 7 H 1.073071 2.098580 3.438544 4.089213 3.489758 8 H 2.069054 1.075589 2.196752 3.224599 3.162035 9 H 3.507128 3.162124 3.224325 2.196698 1.075592 10 H 2.516803 3.175156 3.305938 2.706054 2.088310 11 H 2.863704 3.489509 4.089310 3.438572 2.098557 12 H 1.071517 2.088270 2.705827 3.305303 3.175270 13 H 3.349021 2.152212 1.080918 2.312781 3.356357 14 H 2.719287 2.140548 1.082254 2.274162 3.306340 15 H 3.626006 3.305995 2.274176 1.082254 2.140568 16 H 4.151122 3.356713 2.312755 1.080918 2.152209 6 7 8 9 10 6 C 0.000000 7 H 2.863380 0.000000 8 H 3.506563 2.419520 0.000000 9 H 2.069030 3.859680 3.206590 0.000000 10 H 1.071512 3.025704 3.982300 3.034395 0.000000 11 H 1.073073 2.819159 3.858801 2.419426 1.819060 12 H 2.517270 1.819070 3.034390 3.982757 2.074789 13 H 4.151047 4.244617 2.436252 3.694225 4.343825 14 H 3.626905 3.783363 3.040755 4.077929 3.379387 15 H 2.719343 4.560823 4.077880 3.040796 2.576564 16 H 3.349061 4.980098 3.695052 2.436235 3.724941 11 12 13 14 15 11 H 0.000000 12 H 3.026785 0.000000 13 H 4.979747 3.724796 0.000000 14 H 4.561685 2.576434 1.761139 0.000000 15 H 3.783430 3.377958 2.939783 2.302442 0.000000 16 H 4.244604 4.343314 2.406005 2.939437 1.761144 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): 4.5030427 3.7434476 2.3660900 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 228.8162616360 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000099 -0.000130 Rot= 1.000000 0.000007 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=4724421. 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) = -231.646148126 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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= 4.53D-02 5.46D-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= 2.17D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-12 2.83D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.027355462 -0.000123753 0.000960587 2 6 -0.003425125 -0.000208942 -0.001502742 3 6 -0.025950270 0.000027824 0.000984007 4 6 0.025948088 0.000011661 0.000971842 5 6 0.003430387 -0.000211016 -0.001521220 6 6 -0.027357387 -0.000106494 0.000961692 7 1 0.003908942 0.000182995 0.000312036 8 1 0.000702961 0.000463857 0.000124221 9 1 -0.000702057 0.000463621 0.000123014 10 1 -0.000485532 -0.000277189 -0.000385975 11 1 -0.003910737 0.000184272 0.000314579 12 1 0.000486973 -0.000280159 -0.000385438 13 1 -0.001640004 -0.000229927 -0.000032711 14 1 -0.000454303 0.000168281 -0.000446285 15 1 0.000454167 0.000165325 -0.000446007 16 1 0.001638435 -0.000230356 -0.000031600 ------------------------------------------------------------------- Cartesian Forces: Max 0.027357387 RMS 0.007792858 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 = 0.000003908 at pt 29 Maximum DWI gradient std dev = 0.003544149 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 2.61513 # 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 1.271399 -1.198143 0.185099 2 6 0 1.376010 -0.031124 -0.415864 3 6 0 0.850182 1.226651 0.200889 4 6 0 -0.849573 1.226923 0.201369 5 6 0 -1.376116 -0.030365 -0.415755 6 6 0 -1.271910 -1.197744 0.184597 7 1 0 1.447428 -2.125842 -0.324927 8 1 0 1.609703 0.002902 -1.465175 9 1 0 -1.609984 0.004245 -1.465011 10 1 0 -1.043143 -1.272122 1.228849 11 1 0 -1.448404 -2.125081 -0.325929 12 1 0 1.042670 -1.271829 1.229414 13 1 0 1.188887 2.109836 -0.323043 14 1 0 1.147651 1.306409 1.238758 15 1 0 -1.146448 1.306259 1.239439 16 1 0 -1.188258 2.110486 -0.321941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316827 0.000000 3 C 2.461158 1.496287 0.000000 4 C 3.221760 2.629996 1.699756 0.000000 5 C 2.955346 2.752126 2.629971 1.496284 0.000000 6 C 2.543310 2.955171 3.221992 2.461232 1.316835 7 H 1.073190 2.097907 3.445634 4.098077 3.517339 8 H 2.068903 1.075557 2.202317 3.213041 3.165044 9 H 3.531426 3.165141 3.212774 2.202269 1.075560 10 H 2.540077 3.177649 3.299280 2.708951 2.087476 11 H 2.918509 3.517110 4.098188 3.445661 2.097887 12 H 1.071607 2.087440 2.708749 3.298671 3.177789 13 H 3.347797 2.151125 1.081315 2.282513 3.341901 14 H 2.719980 2.139840 1.082599 2.251976 3.300572 15 H 3.637258 3.300214 2.251990 1.082599 2.139855 16 H 4.153798 3.342272 2.282489 1.081316 2.151124 6 7 8 9 10 6 C 0.000000 7 H 2.918181 0.000000 8 H 3.530863 2.420340 0.000000 9 H 2.068883 3.896771 3.219687 0.000000 10 H 1.071601 3.057122 3.990117 3.034353 0.000000 11 H 1.073192 2.895832 3.895923 2.420257 1.819096 12 H 2.540554 1.819105 3.034349 3.990597 2.085813 13 H 4.153710 4.243561 2.433253 3.683922 4.339121 14 H 3.638174 3.783559 3.037083 4.075603 3.383562 15 H 2.720011 4.577636 4.075542 3.037130 2.580471 16 H 3.347830 4.989321 3.684763 2.433252 3.723983 11 12 13 14 15 11 H 0.000000 12 H 3.058200 0.000000 13 H 4.988972 3.723864 0.000000 14 H 4.578523 2.580391 1.756821 0.000000 15 H 3.783603 3.382141 2.922479 2.294099 0.000000 16 H 4.243551 4.338641 2.377146 2.922121 1.756826 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): 4.5044053 3.7284002 2.3603450 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 228.8069298062 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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000106 -0.000112 Rot= 1.000000 -0.000008 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=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) = -231.650696957 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=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= 4.52D-02 5.21D-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= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-12 2.61D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.56D-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 0.025310752 0.000157945 0.000918652 2 6 -0.002972493 0.000153277 -0.001186982 3 6 -0.019874500 -0.000633115 0.000572938 4 6 0.019872548 -0.000647241 0.000564370 5 6 0.002977011 0.000151412 -0.001204447 6 6 -0.025312223 0.000174096 0.000918957 7 1 0.003933248 0.000317977 0.000312913 8 1 0.000628762 0.000485454 0.000137451 9 1 -0.000628126 0.000485318 0.000136355 10 1 -0.000694105 -0.000351830 -0.000324427 11 1 -0.003934616 0.000319414 0.000315231 12 1 0.000695223 -0.000354540 -0.000323847 13 1 -0.001315588 -0.000227937 -0.000058311 14 1 -0.000438307 0.000100508 -0.000361131 15 1 0.000438240 0.000097449 -0.000360801 16 1 0.001314171 -0.000228190 -0.000056920 ------------------------------------------------------------------- Cartesian Forces: Max 0.025312223 RMS 0.006666739 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 = 0.000003029 at pt 28 Maximum DWI gradient std dev = 0.003936130 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.90555 # 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 1.294354 -1.197843 0.185937 2 6 0 1.373561 -0.030853 -0.416859 3 6 0 0.834159 1.225850 0.201243 4 6 0 -0.833552 1.226110 0.201717 5 6 0 -1.373664 -0.030096 -0.416767 6 6 0 -1.294867 -1.197429 0.185435 7 1 0 1.491117 -2.122605 -0.322085 8 1 0 1.616378 0.008157 -1.463896 9 1 0 -1.616653 0.009499 -1.463744 10 1 0 -1.051633 -1.276216 1.226245 11 1 0 -1.492108 -2.121830 -0.323063 12 1 0 1.051172 -1.275952 1.226816 13 1 0 1.176222 2.107445 -0.323802 14 1 0 1.143445 1.307169 1.235761 15 1 0 -1.142242 1.306984 1.236447 16 1 0 -1.175609 2.108093 -0.322682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315867 0.000000 3 C 2.467043 1.500769 0.000000 4 C 3.225489 2.614180 1.667711 0.000000 5 C 2.974090 2.747225 2.614157 1.500765 0.000000 6 C 2.589221 2.973914 3.225722 2.467107 1.315874 7 H 1.073307 2.097196 3.452190 4.110030 3.548878 8 H 2.068837 1.075532 2.206203 3.203097 3.168327 9 H 3.557118 3.168435 3.202838 2.206162 1.075534 10 H 2.567496 3.183125 3.296539 2.712721 2.087105 11 H 2.979464 3.548668 4.110155 3.452215 2.097179 12 H 1.071759 2.087074 2.712546 3.295956 3.183293 13 H 3.346449 2.149400 1.081615 2.256571 3.328610 14 H 2.720292 2.138787 1.082819 2.232562 3.294687 15 H 3.648936 3.294312 2.232575 1.082819 2.138797 16 H 4.157960 3.328998 2.256550 1.081616 2.149402 6 7 8 9 10 6 C 0.000000 7 H 2.979133 0.000000 8 H 3.556554 2.420655 0.000000 9 H 2.068820 3.937955 3.233032 0.000000 10 H 1.071753 3.095041 4.000595 3.034527 0.000000 11 H 1.073309 2.983226 3.937135 2.420584 1.819186 12 H 2.567983 1.819195 3.034523 4.001099 2.102805 13 H 4.157860 4.241756 2.429108 3.674371 4.337643 14 H 3.649871 3.783003 3.033027 4.073011 3.390034 15 H 2.720295 4.596269 4.072934 3.033079 2.584809 16 H 3.346474 5.001024 3.675227 2.429124 3.723989 11 12 13 14 15 11 H 0.000000 12 H 3.096112 0.000000 13 H 5.000675 3.723900 0.000000 14 H 4.597184 2.584784 1.753213 0.000000 15 H 3.783020 3.388616 2.906956 2.285686 0.000000 16 H 4.241747 4.337195 2.351832 2.906585 1.753218 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): 4.5082519 3.7049638 2.3518537 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 228.7406223558 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000112 -0.000091 Rot= 1.000000 -0.000026 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=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) = -231.654629965 A.U. after 11 cycles NFock= 11 Conv=0.23D-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= 4.51D-02 5.04D-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= 2.01D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-08. 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 0.023148902 0.000436135 0.000832833 2 6 -0.002158375 0.000270806 -0.000931556 3 6 -0.013824570 -0.001044418 0.000272887 4 6 0.013822845 -0.001056476 0.000268061 5 6 0.002162113 0.000269435 -0.000947712 6 6 -0.023149994 0.000451038 0.000832330 7 1 0.003773796 0.000447081 0.000300972 8 1 0.000540914 0.000461174 0.000131129 9 1 -0.000540462 0.000461168 0.000130134 10 1 -0.000862198 -0.000387554 -0.000262614 11 1 -0.003774755 0.000448577 0.000303038 12 1 0.000863048 -0.000389996 -0.000262025 13 1 -0.000937175 -0.000214434 -0.000066360 14 1 -0.000342353 0.000032533 -0.000268439 15 1 0.000342388 0.000029447 -0.000268006 16 1 0.000935875 -0.000214516 -0.000064673 ------------------------------------------------------------------- Cartesian Forces: Max 0.023149994 RMS 0.005596955 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 = 0.000001969 at pt 33 Maximum DWI gradient std dev = 0.004632952 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 3.19585 # 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 1.318751 -1.197208 0.186854 2 6 0 1.371753 -0.030466 -0.417800 3 6 0 0.821740 1.224588 0.201409 4 6 0 -0.821134 1.224836 0.201879 5 6 0 -1.371852 -0.029710 -0.417725 6 6 0 -1.319265 -1.196778 0.186351 7 1 0 1.539141 -2.117805 -0.319235 8 1 0 1.623009 0.013717 -1.462617 9 1 0 -1.623279 0.015061 -1.462478 10 1 0 -1.063493 -1.281174 1.223921 11 1 0 -1.540143 -2.117011 -0.320190 12 1 0 1.063042 -1.280940 1.224499 13 1 0 1.166291 2.104877 -0.324654 14 1 0 1.139958 1.307194 1.233237 15 1 0 -1.138754 1.306969 1.233929 16 1 0 -1.165694 2.105525 -0.323511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315182 0.000000 3 C 2.472312 1.503693 0.000000 4 C 3.231970 2.601642 1.642875 0.000000 5 C 2.994648 2.743605 2.601622 1.503689 0.000000 6 C 2.638016 2.994471 3.232204 2.472365 1.315189 7 H 1.073404 2.096359 3.457937 4.125010 3.583814 8 H 2.068736 1.075511 2.208443 3.195496 3.172204 9 H 3.584052 3.172324 3.195246 2.208410 1.075513 10 H 2.599547 3.192169 3.298254 2.717240 2.087163 11 H 3.045720 3.583621 4.125148 3.457957 2.096345 12 H 1.071964 2.087136 2.717096 3.297694 3.192364 13 H 3.344944 2.147226 1.081835 2.236419 3.317724 14 H 2.720095 2.137519 1.082939 2.217289 3.289708 15 H 3.661502 3.289314 2.217300 1.082938 2.137523 16 H 4.164251 3.318129 2.236400 1.081836 2.147232 6 7 8 9 10 6 C 0.000000 7 H 3.045389 0.000000 8 H 3.583486 2.420278 0.000000 9 H 2.068723 3.982087 3.246288 0.000000 10 H 1.071958 3.139265 4.013916 3.034851 0.000000 11 H 1.073406 3.079285 3.981291 2.420219 1.819368 12 H 2.600043 1.819376 3.034847 4.014447 2.126535 13 H 4.164137 4.239114 2.424149 3.666562 4.339973 14 H 3.662462 3.781552 3.028870 4.070868 3.399255 15 H 2.720065 4.616548 4.070773 3.028927 2.589256 16 H 3.344959 5.015243 3.667436 2.424185 3.724878 11 12 13 14 15 11 H 0.000000 12 H 3.140327 0.000000 13 H 5.014892 3.724821 0.000000 14 H 4.617495 2.589291 1.750433 0.000000 15 H 3.781539 3.397833 2.894662 2.278712 0.000000 16 H 4.239108 4.339556 2.331985 2.894275 1.750439 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): 4.5144714 3.6716235 2.3399696 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 228.5860955615 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000117 -0.000063 Rot= 1.000000 -0.000046 0.000000 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=4724449. 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) = -231.657995710 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700866. 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 4.96D-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 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 1.64D-08. 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 0.020936410 0.000660184 0.000721990 2 6 -0.001086918 0.000218730 -0.000755338 3 6 -0.008681285 -0.001227312 0.000092921 4 6 0.008679777 -0.001237504 0.000091465 5 6 0.001089898 0.000218096 -0.000769878 6 6 -0.020937214 0.000673700 0.000720660 7 1 0.003453945 0.000542073 0.000278962 8 1 0.000450990 0.000401088 0.000104637 9 1 -0.000450644 0.000401229 0.000103736 10 1 -0.000989275 -0.000379423 -0.000199319 11 1 -0.003454536 0.000543523 0.000280720 12 1 0.000989905 -0.000381581 -0.000198753 13 1 -0.000589779 -0.000187665 -0.000056171 14 1 -0.000220879 -0.000027245 -0.000180973 15 1 0.000221035 -0.000030280 -0.000180422 16 1 0.000588570 -0.000187615 -0.000054237 ------------------------------------------------------------------- Cartesian Forces: Max 0.020937214 RMS 0.004709562 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 = 0.000000887 at pt 26 Maximum DWI gradient std dev = 0.005443460 at pt 36 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 = 0.29022 NET REACTION COORDINATE UP TO THIS POINT = 3.48607 # 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 1.344284 -1.196222 0.187818 2 6 0 1.371072 -0.030096 -0.418736 3 6 0 0.813032 1.222986 0.201451 4 6 0 -0.812428 1.223221 0.201921 5 6 0 -1.371168 -0.029341 -0.418678 6 6 0 -1.344799 -1.195776 0.187313 7 1 0 1.589421 -2.111581 -0.316513 8 1 0 1.629392 0.019124 -1.461590 9 1 0 -1.629657 0.020470 -1.461464 10 1 0 -1.078886 -1.286517 1.222048 11 1 0 -1.590432 -2.110767 -0.317446 12 1 0 1.078444 -1.286313 1.222634 13 1 0 1.159392 2.102323 -0.325355 14 1 0 1.137562 1.306406 1.231305 15 1 0 -1.136354 1.306135 1.232005 16 1 0 -1.158812 2.102972 -0.324180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314715 0.000000 3 C 2.476890 1.505409 0.000000 4 C 3.241190 2.593009 1.625460 0.000000 5 C 3.017139 2.742240 2.592992 1.505405 0.000000 6 C 2.689083 3.016962 3.241425 2.476929 1.314721 7 H 1.073464 2.095401 3.462716 4.142289 3.620946 8 H 2.068551 1.075498 2.209396 3.190549 3.177007 9 H 3.611759 3.177139 3.190307 2.209371 1.075500 10 H 2.636198 3.205162 3.304326 2.722213 2.087559 11 H 3.115163 3.620767 4.142439 3.462732 2.095390 12 H 1.072209 2.087537 2.722102 3.303788 3.205384 13 H 3.343341 2.144933 1.081999 2.222366 3.310049 14 H 2.719328 2.136212 1.082994 2.206584 3.286394 15 H 3.675008 3.285977 2.206594 1.082994 2.136208 16 H 4.172807 3.310474 2.222348 1.082000 2.144943 6 7 8 9 10 6 C 0.000000 7 H 3.114833 0.000000 8 H 3.611187 2.419236 0.000000 9 H 2.068542 4.027284 3.259050 0.000000 10 H 1.072203 3.188693 4.030060 3.035259 0.000000 11 H 1.073465 3.179853 4.026508 2.419192 1.819646 12 H 2.636701 1.819654 3.035255 4.030618 2.157330 13 H 4.172679 4.235798 2.419018 3.661099 4.346099 14 H 3.675996 3.779226 3.025008 4.069660 3.411154 15 H 2.719262 4.637730 4.069545 3.025071 2.593307 16 H 3.343345 5.031431 3.661995 2.419075 3.726371 11 12 13 14 15 11 H 0.000000 12 H 3.189745 0.000000 13 H 5.031075 3.726349 0.000000 14 H 4.638712 2.593407 1.748470 0.000000 15 H 3.779180 3.409722 2.886127 2.273915 0.000000 16 H 4.235793 4.345711 2.318204 2.885720 1.748475 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): 4.5226512 3.6286432 2.3246514 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 228.3283925376 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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000121 -0.000030 Rot= 1.000000 -0.000063 0.000000 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=4724341. 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) = -231.660888778 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4700738. 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= 4.47D-02 4.86D-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= 2.02D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.018754510 0.000817515 0.000608622 2 6 0.000027257 0.000099309 -0.000648391 3 6 -0.005023451 -0.001263324 0.000011999 4 6 0.005022126 -0.001271993 0.000013175 5 6 -0.000024938 0.000099523 -0.000661088 6 6 -0.018755117 0.000829545 0.000606470 7 1 0.003033621 0.000579602 0.000247639 8 1 0.000369126 0.000324836 0.000065281 9 1 -0.000368817 0.000325118 0.000064468 10 1 -0.001071009 -0.000332223 -0.000136696 11 1 -0.003033914 0.000580916 0.000249023 12 1 0.001071460 -0.000334077 -0.000136174 13 1 -0.000334677 -0.000153705 -0.000032318 14 1 -0.000122040 -0.000072276 -0.000111220 15 1 0.000122312 -0.000075190 -0.000110570 16 1 0.000333550 -0.000153578 -0.000030222 ------------------------------------------------------------------- Cartesian Forces: Max 0.018755117 RMS 0.004038148 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 = 0.000000172 at pt 21 Maximum DWI gradient std dev = 0.006151451 at pt 36 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 3.77636 # 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 1.370503 -1.194903 0.188802 2 6 0 1.371815 -0.029818 -0.419712 3 6 0 0.807351 1.221129 0.201437 4 6 0 -0.806749 1.221353 0.201910 5 6 0 -1.371907 -0.029061 -0.419671 6 6 0 -1.371018 -1.194440 0.188293 7 1 0 1.639694 -2.104348 -0.314000 8 1 0 1.635372 0.024041 -1.461024 9 1 0 -1.635631 0.025394 -1.460912 10 1 0 -1.097649 -1.291637 1.220776 11 1 0 -1.640710 -2.103513 -0.314915 12 1 0 1.097214 -1.291464 1.221371 13 1 0 1.155004 2.099941 -0.325666 14 1 0 1.136114 1.304838 1.229953 15 1 0 -1.134900 1.304517 1.230665 16 1 0 -1.154444 2.100593 -0.324454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314425 0.000000 3 C 2.480829 1.506425 0.000000 4 C 3.252521 2.588047 1.614101 0.000000 5 C 3.041421 2.743723 2.588034 1.506421 0.000000 6 C 2.741521 3.041241 3.252759 2.480855 1.314431 7 H 1.073482 2.094423 3.466593 4.160714 3.658924 8 H 2.068310 1.075498 2.209619 3.187924 3.182918 9 H 3.639715 3.183061 3.187688 2.209602 1.075499 10 H 2.676958 3.222055 3.313921 2.727238 2.088152 11 H 3.185390 3.658757 4.160874 3.466603 2.094416 12 H 1.072479 2.088135 2.727161 3.313401 3.222303 13 H 3.341724 2.142832 1.082133 2.213308 3.305567 14 H 2.718022 2.135008 1.083022 2.199672 3.284923 15 H 3.689122 3.284481 2.199682 1.083021 2.134997 16 H 4.183191 3.306012 2.213291 1.082134 2.142845 6 7 8 9 10 6 C 0.000000 7 H 3.185062 0.000000 8 H 3.639138 2.417793 0.000000 9 H 2.068307 4.071727 3.271003 0.000000 10 H 1.072473 3.241772 4.048761 3.035695 0.000000 11 H 1.073483 3.280405 4.070966 2.417763 1.820001 12 H 2.677467 1.820008 3.035690 4.049345 2.194863 13 H 4.183048 4.232152 2.414363 3.657892 4.355311 14 H 3.690143 3.776233 3.021764 4.069435 3.425123 15 H 2.717918 4.658833 4.069301 3.021833 2.596440 16 H 3.341715 5.048648 3.658815 2.414442 3.728028 11 12 13 14 15 11 H 0.000000 12 H 3.242811 0.000000 13 H 5.048283 3.728041 0.000000 14 H 4.659853 2.596608 1.747140 0.000000 15 H 3.776153 3.423672 2.880716 2.271013 0.000000 16 H 4.232146 4.354950 2.309448 2.880288 1.747145 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): 4.5323552 3.5780422 2.3065278 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 227.9777881860 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000127 0.000007 Rot= 1.000000 -0.000074 0.000000 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) = -231.663401914 A.U. after 10 cycles NFock= 10 Conv=0.85D-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= 4.45D-02 4.76D-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= 1.99D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 290 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 0.016675583 0.000926769 0.000509888 2 6 0.000960067 -0.000006386 -0.000584118 3 6 -0.002804947 -0.001249159 -0.000009918 4 6 0.002803762 -0.001256645 -0.000006866 5 6 -0.000958264 -0.000005373 -0.000594898 6 6 -0.016676066 0.000937265 0.000506951 7 1 0.002588471 0.000560741 0.000209905 8 1 0.000298902 0.000251993 0.000024891 9 1 -0.000298583 0.000252390 0.000024165 10 1 -0.001106283 -0.000261159 -0.000080069 11 1 -0.002588550 0.000561876 0.000210877 12 1 0.001106583 -0.000262698 -0.000079590 13 1 -0.000181489 -0.000121575 -0.000003664 14 1 -0.000064335 -0.000101937 -0.000063392 15 1 0.000064707 -0.000104687 -0.000062672 16 1 0.000180442 -0.000121416 -0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676066 RMS 0.003526630 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 = 0.000000311 at pt 71 Maximum DWI gradient std dev = 0.006524810 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 4.06679 # 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 1.397061 -1.193263 0.189785 2 6 0 1.373984 -0.029635 -0.420756 3 6 0 0.803713 1.219029 0.201416 4 6 0 -0.803113 1.219240 0.201895 5 6 0 -1.374073 -0.028876 -0.420732 6 6 0 -1.397576 -1.192784 0.189271 7 1 0 1.688449 -2.096557 -0.311713 8 1 0 1.640842 0.028360 -1.461020 9 1 0 -1.641095 0.029721 -1.460922 10 1 0 -1.119424 -1.296026 1.220180 11 1 0 -1.689468 -2.095701 -0.312614 12 1 0 1.118993 -1.295880 1.220785 13 1 0 1.152245 2.097778 -0.325454 14 1 0 1.135212 1.302570 1.229086 15 1 0 -1.133990 1.302195 1.229813 16 1 0 -1.151705 2.098433 -0.324198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314277 0.000000 3 C 2.484220 1.507139 0.000000 4 C 3.265132 2.585950 1.606826 0.000000 5 C 3.067200 2.748057 2.585940 1.507135 0.000000 6 C 2.794637 3.067017 3.265373 2.484232 1.314282 7 H 1.073474 2.093548 3.469750 4.179257 3.696787 8 H 2.068079 1.075512 2.209564 3.186911 3.189858 9 H 3.667549 3.190011 3.186676 2.209554 1.075513 10 H 2.721207 3.242453 3.325934 2.731945 2.088805 11 H 3.254759 3.696628 4.179427 3.469752 2.093544 12 H 1.072760 2.088793 2.731901 3.325427 3.242724 13 H 3.340113 2.141060 1.082251 2.207567 3.303637 14 H 2.716228 2.133955 1.083041 2.195261 3.284991 15 H 3.703402 3.284522 2.195270 1.083040 2.133937 16 H 4.194717 3.304104 2.207551 1.082252 2.141077 6 7 8 9 10 6 C 0.000000 7 H 3.254435 0.000000 8 H 3.666966 2.416287 0.000000 9 H 2.068080 4.114317 3.281937 0.000000 10 H 1.072754 3.297226 4.069632 3.036125 0.000000 11 H 1.073475 3.377917 4.113567 2.416272 1.820409 12 H 2.721723 1.820416 3.036119 4.070241 2.238417 13 H 4.194559 4.228492 2.410545 3.656350 4.366620 14 H 3.704460 3.772823 3.019263 4.069910 3.440373 15 H 2.716086 4.679100 4.069758 3.019337 2.598280 16 H 3.340092 5.066021 3.657306 2.410646 3.729410 11 12 13 14 15 11 H 0.000000 12 H 3.298254 0.000000 13 H 5.065645 3.729461 0.000000 14 H 4.680160 2.598514 1.746208 0.000000 15 H 3.772709 3.438896 2.877270 2.269202 0.000000 16 H 4.228485 4.366281 2.303951 2.876818 1.746213 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): 4.5434163 3.5224000 2.2865138 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 227.5603211887 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000135 0.000044 Rot= 1.000000 -0.000079 0.000000 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=4724253. 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) = -231.665601820 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4700616. 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= 4.43D-02 4.67D-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= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 0.014744940 0.001009284 0.000430563 2 6 0.001590662 -0.000071979 -0.000540629 3 6 -0.001590063 -0.001237825 -0.000005632 4 6 0.001588989 -0.001244396 -0.000001242 5 6 -0.001589222 -0.000070319 -0.000549566 6 6 -0.014745361 0.001018254 0.000426891 7 1 0.002174616 0.000508299 0.000171536 8 1 0.000237302 0.000191874 -0.000008361 9 1 -0.000236952 0.000192356 -0.000008999 10 1 -0.001101500 -0.000183748 -0.000033892 11 1 -0.002174561 0.000509256 0.000172099 12 1 0.001101667 -0.000184973 -0.000033440 13 1 -0.000102573 -0.000096707 0.000022136 14 1 -0.000039235 -0.000120129 -0.000033289 15 1 0.000039688 -0.000122705 -0.000032518 16 1 0.000101603 -0.000096543 0.000024342 ------------------------------------------------------------------- Cartesian Forces: Max 0.014745361 RMS 0.003108623 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 = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006503176 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 4.35732 # 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 1.423755 -1.191294 0.190765 2 6 0 1.377358 -0.029522 -0.421889 3 6 0 0.801311 1.216648 0.201414 4 6 0 -0.800713 1.216848 0.201903 5 6 0 -1.377445 -0.028759 -0.421880 6 6 0 -1.424271 -1.190799 0.190243 7 1 0 1.735044 -2.088518 -0.309632 8 1 0 1.645666 0.032098 -1.461598 9 1 0 -1.645911 0.033472 -1.461514 10 1 0 -1.143828 -1.299366 1.220276 11 1 0 -1.736062 -2.087642 -0.310526 12 1 0 1.143400 -1.299244 1.220891 13 1 0 1.150369 2.095785 -0.324685 14 1 0 1.134508 1.299657 1.228599 15 1 0 -1.133274 1.299225 1.229344 16 1 0 -1.149850 2.096444 -0.323378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314234 0.000000 3 C 2.487114 1.507739 0.000000 4 C 3.278342 2.585836 1.602024 0.000000 5 C 3.094114 2.754803 2.585829 1.507734 0.000000 6 C 2.848026 3.093929 3.278588 2.487112 1.314239 7 H 1.073456 2.092846 3.472340 4.197282 3.734005 8 H 2.067907 1.075538 2.209458 3.186791 3.197486 9 H 3.694986 3.197646 3.186554 2.209455 1.075539 10 H 2.768402 3.265821 3.339456 2.736081 2.089424 11 H 3.322525 3.733851 4.197461 3.472335 2.092846 12 H 1.073039 2.089416 2.736069 3.338957 3.266112 13 H 3.338460 2.139603 1.082360 2.203757 3.303479 14 H 2.713964 2.133027 1.083060 2.192268 3.286134 15 H 3.717489 3.285637 2.192277 1.083059 2.133002 16 H 4.206781 3.303970 2.203742 1.082362 2.139624 6 7 8 9 10 6 C 0.000000 7 H 3.322205 0.000000 8 H 3.694398 2.414960 0.000000 9 H 2.067913 4.154580 3.291577 0.000000 10 H 1.073034 3.354293 4.092251 3.036534 0.000000 11 H 1.073457 3.471107 4.153836 2.414958 1.820845 12 H 2.768922 1.820851 3.036527 4.092882 2.287228 13 H 4.206608 4.224981 2.407632 3.655775 4.379188 14 H 3.718589 3.769155 3.017474 4.070707 3.456270 15 H 2.713785 4.698137 4.070539 3.017555 2.598627 16 H 3.338425 5.082983 3.656772 2.407755 3.730205 11 12 13 14 15 11 H 0.000000 12 H 3.355311 0.000000 13 H 5.082592 3.730292 0.000000 14 H 4.699241 2.598928 1.745497 0.000000 15 H 3.769007 3.454759 2.874811 2.267782 0.000000 16 H 4.224972 4.378865 2.300219 2.874333 1.745502 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): 4.5559104 3.4639316 2.2654536 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 227.1036817276 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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000145 0.000078 Rot= 1.000000 -0.000079 0.000000 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=4724223. 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) = -231.667533786 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4700574. 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 4.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 0.012985596 0.001073317 0.000367868 2 6 0.001912804 -0.000108693 -0.000508270 3 6 -0.000945344 -0.001232499 0.000009991 4 6 0.000944386 -0.001238374 0.000015418 5 6 -0.001911607 -0.000106566 -0.000515542 6 6 -0.012986016 0.001080817 0.000363502 7 1 0.001816846 0.000445558 0.000136979 8 1 0.000179320 0.000144112 -0.000032799 9 1 -0.000178935 0.000144657 -0.000033348 10 1 -0.001068108 -0.000112048 0.000000597 11 1 -0.001816719 0.000446360 0.000137170 12 1 0.001068160 -0.000112973 0.000001044 13 1 -0.000064932 -0.000079593 0.000041853 14 1 -0.000030868 -0.000131110 -0.000014678 15 1 0.000031395 -0.000133529 -0.000013862 16 1 0.000064025 -0.000079437 0.000044076 ------------------------------------------------------------------- Cartesian Forces: Max 0.012986016 RMS 0.002746448 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 = 0.000000506 at pt 69 Maximum DWI gradient std dev = 0.006262479 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 4.64791 # 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 1.450479 -1.188979 0.191745 2 6 0 1.381608 -0.029463 -0.423128 3 6 0 0.799639 1.213957 0.201457 4 6 0 -0.799043 1.214145 0.201958 5 6 0 -1.381692 -0.028695 -0.423133 6 6 0 -1.450996 -1.188469 0.191212 7 1 0 1.779378 -2.080389 -0.307738 8 1 0 1.649609 0.035284 -1.462761 9 1 0 -1.649844 0.036673 -1.462690 10 1 0 -1.170559 -1.301504 1.221045 11 1 0 -1.780394 -2.079492 -0.308633 12 1 0 1.170131 -1.301403 1.221673 13 1 0 1.148926 2.093887 -0.323377 14 1 0 1.133813 1.296120 1.228412 15 1 0 -1.132565 1.295626 1.229179 16 1 0 -1.148430 2.094551 -0.322012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314264 0.000000 3 C 2.489536 1.508273 0.000000 4 C 3.291726 2.586993 1.598683 0.000000 5 C 3.121782 2.763300 2.586987 1.508267 0.000000 6 C 2.901474 3.121595 3.291978 2.489520 1.314268 7 H 1.073438 2.092327 3.474462 4.214499 3.770296 8 H 2.067816 1.075572 2.209375 3.186990 3.205262 9 H 3.721744 3.205427 3.186746 2.209379 1.075573 10 H 2.818148 3.291648 3.353921 2.739534 2.089962 11 H 3.388500 3.770144 4.214685 3.474449 2.092330 12 H 1.073306 2.089958 2.739551 3.353423 3.291956 13 H 3.336689 2.138389 1.082464 2.201024 3.304441 14 H 2.711213 2.132172 1.083079 2.190037 3.287933 15 H 3.731172 3.287407 2.190045 1.083078 2.132142 16 H 4.218986 3.304959 2.201009 1.082465 2.138413 6 7 8 9 10 6 C 0.000000 7 H 3.388184 0.000000 8 H 3.721149 2.413916 0.000000 9 H 2.067827 4.192306 3.299453 0.000000 10 H 1.073302 3.412619 4.116208 3.036917 0.000000 11 H 1.073438 3.559773 4.191565 2.413927 1.821285 12 H 2.818672 1.821290 3.036909 4.116857 2.340690 13 H 4.218798 4.221646 2.405561 3.655581 4.392485 14 H 3.732319 3.765279 3.016317 4.071484 3.472440 15 H 2.710997 4.715825 4.071302 3.016405 2.597421 16 H 3.336640 5.099254 3.656626 2.405707 3.730242 11 12 13 14 15 11 H 0.000000 12 H 3.413628 0.000000 13 H 5.098845 3.730365 0.000000 14 H 4.716977 2.597786 1.744910 0.000000 15 H 3.765099 3.470882 2.872778 2.266378 0.000000 16 H 4.221634 4.392174 2.297357 2.872271 1.744914 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): 4.5699584 3.4042589 2.2439893 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 226.6298059761 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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000154 0.000108 Rot= 1.000000 -0.000076 0.000000 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=4724079. 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) = -231.669231811 A.U. after 10 cycles NFock= 10 Conv=0.52D-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=4700376. 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= 4.37D-02 4.50D-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= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 8.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.011406254 0.001118810 0.000317009 2 6 0.001983514 -0.000135783 -0.000483647 3 6 -0.000592948 -0.001217218 0.000032809 4 6 0.000592146 -0.001222600 0.000039133 5 6 -0.001982485 -0.000133356 -0.000489483 6 6 -0.011406733 0.001124932 0.000311980 7 1 0.001517676 0.000385332 0.000107498 8 1 0.000121287 0.000104786 -0.000050055 9 1 -0.000120881 0.000105381 -0.000050514 10 1 -0.001018249 -0.000051168 0.000024515 11 1 -0.001517526 0.000386011 0.000107370 12 1 0.001018204 -0.000051816 0.000024979 13 1 -0.000046262 -0.000068185 0.000055540 14 1 -0.000028200 -0.000137390 -0.000002894 15 1 0.000028802 -0.000139690 -0.000002031 16 1 0.000045401 -0.000068046 0.000057791 ------------------------------------------------------------------- Cartesian Forces: Max 0.011406733 RMS 0.002424313 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 = 0.000000511 at pt 69 Maximum DWI gradient std dev = 0.006010202 at pt 71 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 4.93853 # 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 1.477182 -1.186304 0.192727 2 6 0 1.386376 -0.029466 -0.424495 3 6 0 0.798416 1.210959 0.201569 4 6 0 -0.797821 1.211133 0.202088 5 6 0 -1.386457 -0.028691 -0.424513 6 6 0 -1.477701 -1.185781 0.192182 7 1 0 1.821567 -2.072232 -0.306032 8 1 0 1.652323 0.037892 -1.464528 9 1 0 -1.652546 0.039299 -1.464470 10 1 0 -1.199446 -1.302382 1.222469 11 1 0 -1.822580 -2.071315 -0.306936 12 1 0 1.199016 -1.302296 1.223111 13 1 0 1.147706 2.092020 -0.321565 14 1 0 1.133073 1.291966 1.228480 15 1 0 -1.131805 1.291405 1.229274 16 1 0 -1.147236 2.092690 -0.320132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314337 0.000000 3 C 2.491520 1.508744 0.000000 4 C 3.305061 2.588901 1.596237 0.000000 5 C 3.149838 2.772833 2.588896 1.508737 0.000000 6 C 2.954883 3.149649 3.305322 2.491491 1.314341 7 H 1.073421 2.091965 3.476182 4.230824 3.805459 8 H 2.067807 1.075609 2.209327 3.187054 3.212515 9 H 3.747480 3.212681 3.186799 2.209336 1.075610 10 H 2.870222 3.319529 3.369060 2.742305 2.090409 11 H 3.452729 3.805307 4.231019 3.476162 2.091970 12 H 1.073556 2.090408 2.742349 3.368556 3.319850 13 H 3.334736 2.137350 1.082563 2.198920 3.306055 14 H 2.707954 2.131354 1.083098 2.188233 3.290069 15 H 3.744367 3.289512 2.188241 1.083097 2.131318 16 H 4.231122 3.306603 2.198904 1.082565 2.137377 6 7 8 9 10 6 C 0.000000 7 H 3.452417 0.000000 8 H 3.746881 2.413168 0.000000 9 H 2.067822 4.227293 3.304870 0.000000 10 H 1.073552 3.472104 4.141120 3.037277 0.000000 11 H 1.073421 3.644148 4.226550 2.413191 1.821712 12 H 2.870749 1.821717 3.037268 4.141784 2.398461 13 H 4.230919 4.218451 2.404256 3.655312 4.406260 14 H 3.745568 3.761194 3.015728 4.071956 3.488741 15 H 2.707702 4.732191 4.071761 3.015825 2.594677 16 H 3.334673 5.114740 3.656415 2.404425 3.729458 11 12 13 14 15 11 H 0.000000 12 H 3.473108 0.000000 13 H 5.114311 3.729617 0.000000 14 H 4.733397 2.595105 1.744402 0.000000 15 H 3.760984 3.487126 2.870933 2.264878 0.000000 16 H 4.218436 4.405953 2.294942 2.870394 1.744407 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): 4.5855951 3.3445144 2.2225704 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 226.1537993002 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= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000159 0.000134 Rot= 1.000000 -0.000072 0.000000 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=4724079. 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) = -231.670724207 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700376. 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= 4.34D-02 4.43D-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 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.010005266 0.001145823 0.000273521 2 6 0.001876016 -0.000166006 -0.000463870 3 6 -0.000388495 -0.001180703 0.000061266 4 6 0.000387908 -0.001185792 0.000068437 5 6 -0.001875117 -0.000163407 -0.000468515 6 6 -0.010005858 0.001150678 0.000267843 7 1 0.001269781 0.000331729 0.000082276 8 1 0.000061729 0.000070384 -0.000061846 9 1 -0.000061323 0.000071025 -0.000062219 10 1 -0.000961922 -0.000001490 0.000039581 11 1 -0.001269644 0.000332317 0.000081880 12 1 0.000961805 -0.000001889 0.000040083 13 1 -0.000035305 -0.000060257 0.000064328 14 1 -0.000026268 -0.000140024 0.000004843 15 1 0.000026957 -0.000142250 0.000005758 16 1 0.000034472 -0.000060139 0.000066634 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005858 RMS 0.002136182 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 = 0.000000494 at pt 68 Maximum DWI gradient std dev = 0.005878758 at pt 71 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 5.22916 # 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 1.503844 -1.183261 0.193713 2 6 0 1.391313 -0.029560 -0.426009 3 6 0 0.797483 1.207683 0.201784 4 6 0 -0.796890 1.207843 0.202325 5 6 0 -1.391392 -0.028778 -0.426039 6 6 0 -1.504364 -1.182725 0.193151 7 1 0 1.861748 -2.064077 -0.304547 8 1 0 1.653361 0.039837 -1.466940 9 1 0 -1.653571 0.041268 -1.466894 10 1 0 -1.230453 -1.301972 1.224538 11 1 0 -1.862757 -2.063140 -0.305469 12 1 0 1.230019 -1.301895 1.225198 13 1 0 1.146631 2.090143 -0.319283 14 1 0 1.132299 1.287206 1.228778 15 1 0 -1.131007 1.286570 1.229606 16 1 0 -1.146190 2.090818 -0.317772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314437 0.000000 3 C 2.493115 1.509149 0.000000 4 C 3.318256 2.591178 1.594373 0.000000 5 C 3.177942 2.782705 2.591172 1.509141 0.000000 6 C 3.008208 3.177750 3.318528 2.493075 1.314440 7 H 1.073404 2.091727 3.477563 4.246261 3.839287 8 H 2.067872 1.075649 2.209306 3.186599 3.218494 9 H 3.771784 3.218661 3.186327 2.209319 1.075650 10 H 2.924563 3.349178 3.384807 2.744461 2.090772 11 H 3.515306 3.839134 4.246465 3.477536 2.091734 12 H 1.073785 2.090774 2.744530 3.384289 3.349508 13 H 3.332557 2.136446 1.082659 2.197226 3.307988 14 H 2.704183 2.130559 1.083117 2.186704 3.292302 15 H 3.757070 3.291711 2.186713 1.083116 2.130517 16 H 4.243098 3.308571 2.197209 1.082661 2.136477 6 7 8 9 10 6 C 0.000000 7 H 3.514996 0.000000 8 H 3.771179 2.412683 0.000000 9 H 2.067890 4.259224 3.306933 0.000000 10 H 1.073781 3.532791 4.166640 3.037619 0.000000 11 H 1.073404 3.724505 4.258476 2.412716 1.822116 12 H 2.925094 1.822120 3.037609 4.167317 2.460472 13 H 4.242880 4.215347 2.403673 3.654591 4.420447 14 H 3.758335 3.756897 3.015680 4.071865 3.505204 15 H 2.703896 4.747319 4.071659 3.015786 2.590456 16 H 3.332479 5.129426 3.655762 2.403867 3.727847 11 12 13 14 15 11 H 0.000000 12 H 3.533793 0.000000 13 H 5.128974 3.728042 0.000000 14 H 4.748589 2.590947 1.743963 0.000000 15 H 3.756657 3.503514 2.869220 2.263306 0.000000 16 H 4.215328 4.420139 2.292822 2.868645 1.743968 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): 4.6027551 3.2855052 2.2015128 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 225.6857084923 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= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000159 0.000154 Rot= 1.000000 -0.000066 0.000000 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=4723941. 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) = -231.672036056 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4700198. 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= 4.32D-02 4.36D-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= 1.61D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.008773873 0.001157436 0.000234124 2 6 0.001656183 -0.000204167 -0.000445749 3 6 -0.000263021 -0.001121912 0.000093473 4 6 0.000262712 -0.001126895 0.000101486 5 6 -0.001655406 -0.000201485 -0.000449436 6 6 -0.008774620 0.001161145 0.000227797 7 1 0.001063976 0.000284803 0.000060032 8 1 0.000001002 0.000038747 -0.000068743 9 1 -0.000000619 0.000039436 -0.000069035 10 1 -0.000905958 0.000038775 0.000046977 11 1 -0.001063882 0.000285328 0.000059417 12 1 0.000905795 0.000038598 0.000047532 13 1 -0.000027418 -0.000054324 0.000069327 14 1 -0.000023600 -0.000139524 0.000010052 15 1 0.000024390 -0.000141728 0.000011024 16 1 0.000026595 -0.000054232 0.000071721 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774620 RMS 0.001879575 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 = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005959824 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 5.51980 # 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 1.530447 -1.179844 0.194696 2 6 0 1.396095 -0.029787 -0.427684 3 6 0 0.796750 1.204178 0.202134 4 6 0 -0.796157 1.204322 0.202702 5 6 0 -1.396171 -0.028996 -0.427724 6 6 0 -1.530971 -1.179299 0.194111 7 1 0 1.899995 -2.055948 -0.303340 8 1 0 1.652215 0.040990 -1.470041 9 1 0 -1.652411 0.042449 -1.470007 10 1 0 -1.263647 -1.300243 1.227245 11 1 0 -1.901003 -2.054990 -0.304290 12 1 0 1.263207 -1.300168 1.227927 13 1 0 1.145689 2.088227 -0.316568 14 1 0 1.131535 1.281868 1.229296 15 1 0 -1.130210 1.281148 1.230165 16 1 0 -1.145280 2.088908 -0.314965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314549 0.000000 3 C 2.494380 1.509489 0.000000 4 C 3.331276 2.593526 1.592906 0.000000 5 C 3.205769 2.792267 2.593519 1.509479 0.000000 6 C 3.061419 3.205577 3.331563 2.494329 1.314553 7 H 1.073388 2.091579 3.478660 4.260830 3.871526 8 H 2.067997 1.075693 2.209298 3.185268 3.222419 9 H 3.794183 3.222584 3.184974 2.209316 1.075694 10 H 2.981211 3.380396 3.401208 2.746103 2.091065 11 H 3.576271 3.871373 4.261046 3.478626 2.091589 12 H 1.073994 2.091070 2.746195 3.400667 3.380732 13 H 3.330124 2.135658 1.082753 2.195836 3.309991 14 H 2.699918 2.129792 1.083133 2.185384 3.294447 15 H 3.769321 3.293817 2.185394 1.083132 2.129744 16 H 4.254882 3.310614 2.195819 1.082755 2.135691 6 7 8 9 10 6 C 0.000000 7 H 3.575961 0.000000 8 H 3.793571 2.412413 0.000000 9 H 2.068020 4.287653 3.304626 0.000000 10 H 1.073990 3.594776 4.192435 3.037948 0.000000 11 H 1.073388 3.800998 4.286895 2.412456 1.822489 12 H 2.981747 1.822493 3.037938 4.193125 2.526854 13 H 4.254648 4.212284 2.403798 3.653080 4.435087 14 H 3.770662 3.752402 3.016174 4.070965 3.521960 15 H 2.699596 4.761301 4.070749 3.016289 2.584839 16 H 3.330029 5.143313 3.654333 2.404018 3.725422 11 12 13 14 15 11 H 0.000000 12 H 3.595784 0.000000 13 H 5.142833 3.725655 0.000000 14 H 4.762646 2.585392 1.743591 0.000000 15 H 3.752132 3.520177 2.867661 2.261746 0.000000 16 H 4.212259 4.434768 2.290970 2.867044 1.743597 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): 4.6213141 3.2278443 2.1810551 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 225.2326442300 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000154 0.000167 Rot= 1.000000 -0.000058 0.000000 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=4723825. 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) = -231.673190419 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4700038. 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= 4.29D-02 4.34D-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= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.007699730 0.001158495 0.000196937 2 6 0.001375906 -0.000250224 -0.000426879 3 6 -0.000183195 -0.001046332 0.000127140 4 6 0.000183213 -0.001051376 0.000136022 5 6 -0.001375265 -0.000247502 -0.000429815 6 6 -0.007700655 0.001161178 0.000189941 7 1 0.000892506 0.000243588 0.000040011 8 1 -0.000059340 0.000008809 -0.000070188 9 1 0.000059675 0.000009552 -0.000070407 10 1 -0.000854178 0.000071942 0.000046956 11 1 -0.000892472 0.000244077 0.000039214 12 1 0.000853995 0.000071964 0.000047573 13 1 -0.000020967 -0.000049587 0.000071422 14 1 -0.000020094 -0.000136415 0.000013549 15 1 0.000021000 -0.000138645 0.000014585 16 1 0.000020138 -0.000049525 0.000073941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700655 RMS 0.001653216 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 = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006378159 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 = 0.29063 NET REACTION COORDINATE UP TO THIS POINT = 5.81042 # 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 1.556965 -1.176053 0.195659 2 6 0 1.400426 -0.030195 -0.429521 3 6 0 0.796156 1.200500 0.202652 4 6 0 -0.795562 1.200624 0.203254 5 6 0 -1.400500 -0.029393 -0.429571 6 6 0 -1.557493 -1.175500 0.195047 7 1 0 1.936309 -2.047878 -0.302486 8 1 0 1.648372 0.041192 -1.473862 9 1 0 -1.648556 0.042685 -1.473839 10 1 0 -1.299135 -1.297146 1.230573 11 1 0 -1.937318 -2.046899 -0.303476 12 1 0 1.298687 -1.297066 1.231282 13 1 0 1.144888 2.086255 -0.313467 14 1 0 1.130831 1.276002 1.230026 15 1 0 -1.129465 1.275183 1.230947 16 1 0 -1.144518 2.086942 -0.311752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314665 0.000000 3 C 2.495372 1.509766 0.000000 4 C 3.344105 2.595705 1.591718 0.000000 5 C 3.233008 2.800926 2.595696 1.509755 0.000000 6 C 3.114458 3.232815 3.344412 2.495310 1.314669 7 H 1.073373 2.091496 3.479521 4.274536 3.901887 8 H 2.068173 1.075742 2.209290 3.182737 3.223530 9 H 3.814172 3.223693 3.182416 2.209312 1.075743 10 H 3.040233 3.413020 3.418348 2.747331 2.091304 11 H 3.635591 3.901732 4.274768 3.479481 2.091508 12 H 1.074182 2.091311 2.747444 3.417774 3.413361 13 H 3.327412 2.134977 1.082846 2.194696 3.311865 14 H 2.695195 2.129067 1.083146 2.184247 3.296355 15 H 3.781175 3.295681 2.184258 1.083145 2.129013 16 H 4.266452 3.312533 2.194677 1.082849 2.135014 6 7 8 9 10 6 C 0.000000 7 H 3.635276 0.000000 8 H 3.813550 2.412311 0.000000 9 H 2.068199 4.312050 3.296928 0.000000 10 H 1.074179 3.658137 4.218165 3.038270 0.000000 11 H 1.073373 3.873627 4.311276 2.412363 1.822831 12 H 3.040777 1.822834 3.038259 4.218868 2.597822 13 H 4.266204 4.209219 2.404641 3.650475 4.450249 14 H 3.782609 3.747741 3.017219 4.069022 3.539185 15 H 2.694836 4.774214 4.068796 3.017345 2.577919 16 H 3.327300 5.156386 3.651825 2.404888 3.722194 11 12 13 14 15 11 H 0.000000 12 H 3.659161 0.000000 13 H 5.155876 3.722468 0.000000 14 H 4.775651 2.578538 1.743295 0.000000 15 H 3.747440 3.537285 2.866310 2.260297 0.000000 16 H 4.209186 4.449912 2.289406 2.865644 1.743301 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): 4.6411314 3.1720288 2.1613935 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 224.8002336214 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000145 0.000174 Rot= 1.000000 -0.000048 0.000000 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=4723771. 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) = -231.674208943 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4699974. 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= 4.26D-02 4.33D-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= 1.42D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 6.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. 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 0.006769616 0.001153701 0.000161209 2 6 0.001074024 -0.000302046 -0.000406116 3 6 -0.000131619 -0.000961519 0.000159957 4 6 0.000131999 -0.000966762 0.000169761 5 6 -0.001073546 -0.000299280 -0.000408471 6 6 -0.006770717 0.001155470 0.000153503 7 1 0.000749572 0.000207292 0.000022191 8 1 -0.000117132 -0.000019780 -0.000064938 9 1 0.000117396 -0.000018969 -0.000065100 10 1 -0.000808120 0.000100032 0.000039046 11 1 -0.000749610 0.000207769 0.000021237 12 1 0.000807948 0.000100238 0.000039728 13 1 -0.000015465 -0.000045619 0.000071313 14 1 -0.000016034 -0.000131316 0.000015790 15 1 0.000017072 -0.000133618 0.000016895 16 1 0.000014614 -0.000045593 0.000073995 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770717 RMS 0.001456171 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 = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007351042 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 6.10104 # 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 1.583344 -1.171886 0.196579 2 6 0 1.404051 -0.030832 -0.431510 3 6 0 0.795660 1.196704 0.203363 4 6 0 -0.795064 1.196806 0.204007 5 6 0 -1.404123 -0.030019 -0.431568 6 6 0 -1.583877 -1.171328 0.195933 7 1 0 1.970643 -2.039910 -0.302053 8 1 0 1.641391 0.040279 -1.478388 9 1 0 -1.641565 0.041815 -1.478374 10 1 0 -1.336990 -1.292625 1.234471 11 1 0 -1.971657 -2.038909 -0.303095 12 1 0 1.336535 -1.292529 1.235214 13 1 0 1.144243 2.084213 -0.310032 14 1 0 1.130239 1.269675 1.230961 15 1 0 -1.128819 1.268741 1.231945 16 1 0 -1.143919 2.084907 -0.308185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314780 0.000000 3 C 2.496140 1.509982 0.000000 4 C 3.356722 2.597515 1.590724 0.000000 5 C 3.259354 2.808174 2.597505 1.509969 0.000000 6 C 3.167222 3.259161 3.357057 2.496067 1.314783 7 H 1.073358 2.091454 3.480187 4.287372 3.930074 8 H 2.068387 1.075798 2.209268 3.178730 3.221169 9 H 3.831263 3.221331 3.178376 2.209293 1.075799 10 H 3.101637 3.446871 3.436298 2.748238 2.091499 11 H 3.693160 3.929919 4.287626 3.480140 2.091468 12 H 1.074352 2.091508 2.748371 3.435679 3.447216 13 H 3.324401 2.134401 1.082938 2.193773 3.313445 14 H 2.690069 2.128403 1.083155 2.183285 3.297907 15 H 3.792687 3.297181 2.183298 1.083154 2.128343 16 H 4.277785 3.314167 2.193753 1.082942 2.134441 6 7 8 9 10 6 C 0.000000 7 H 3.692836 0.000000 8 H 3.830626 2.412334 0.000000 9 H 2.068417 4.331899 3.282956 0.000000 10 H 1.074350 3.722872 4.243465 3.038589 0.000000 11 H 1.073358 3.942300 4.331103 2.412395 1.823143 12 H 3.102193 1.823145 3.038577 4.244186 2.673526 13 H 4.277521 4.206113 2.406216 3.646524 4.465988 14 H 3.794233 3.742962 3.018818 4.065837 3.557052 15 H 2.689672 4.786124 4.065598 3.018955 2.569813 16 H 3.324268 5.168621 3.647990 2.406495 3.718170 11 12 13 14 15 11 H 0.000000 12 H 3.723924 0.000000 13 H 5.168076 3.718487 0.000000 14 H 4.787672 2.570499 1.743080 0.000000 15 H 3.742629 3.555009 2.865223 2.259058 0.000000 16 H 4.206070 4.465625 2.288163 2.864501 1.743087 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): 4.6620786 3.1184714 2.1426917 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 224.3932448978 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= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000131 0.000173 Rot= 1.000000 -0.000036 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=4723741. 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) = -231.675112009 A.U. after 10 cycles NFock= 10 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=4699932. 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= 4.23D-02 4.29D-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= 1.32D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-08. 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 0.005970628 0.001146270 0.000126832 2 6 0.000778937 -0.000356705 -0.000383138 3 6 -0.000098497 -0.000874414 0.000189689 4 6 0.000099254 -0.000879962 0.000200487 5 6 -0.000778665 -0.000353847 -0.000385042 6 6 -0.005971881 0.001147221 0.000118346 7 1 0.000631029 0.000175614 0.000007066 8 1 -0.000169912 -0.000046854 -0.000051694 9 1 0.000170081 -0.000045958 -0.000051825 10 1 -0.000767632 0.000124384 0.000022655 11 1 -0.000631146 0.000176101 0.000005968 12 1 0.000767502 0.000124764 0.000023393 13 1 -0.000010801 -0.000042236 0.000069558 14 1 -0.000011741 -0.000124859 0.000017042 15 1 0.000012928 -0.000127272 0.000018221 16 1 0.000009916 -0.000042248 0.000072440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971881 RMS 0.001287359 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 = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009168753 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 = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 6.39163 # 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 1.609513 -1.167350 0.197423 2 6 0 1.406776 -0.031741 -0.433621 3 6 0 0.795230 1.192847 0.204283 4 6 0 -0.794629 1.192922 0.204980 5 6 0 -1.406847 -0.030914 -0.433687 6 6 0 -1.610052 -1.166789 0.196736 7 1 0 2.002949 -2.032088 -0.302086 8 1 0 1.630992 0.038111 -1.483538 9 1 0 -1.631160 0.039700 -1.483532 10 1 0 -1.377188 -1.286636 1.238832 11 1 0 -2.003973 -2.031062 -0.303195 12 1 0 1.376728 -1.286512 1.239618 13 1 0 1.143766 2.082087 -0.306337 14 1 0 1.129802 1.262978 1.232087 15 1 0 -1.128314 1.261909 1.233148 16 1 0 -1.143495 2.082788 -0.304329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314887 0.000000 3 C 2.496725 1.510141 0.000000 4 C 3.369101 2.598806 1.589859 0.000000 5 C 3.284542 2.813622 2.598796 1.510126 0.000000 6 C 3.219566 3.284347 3.369469 2.496642 1.314891 7 H 1.073346 2.091438 3.480690 4.299331 3.955847 8 H 2.068630 1.075861 2.209220 3.173061 3.214874 9 H 3.845067 3.215038 3.172670 2.209249 1.075862 10 H 3.165304 3.481712 3.455073 2.748897 2.091659 11 H 3.748853 3.955693 4.299612 3.480637 2.091454 12 H 1.074504 2.091670 2.749051 3.454397 3.482063 13 H 3.321074 2.133927 1.083031 2.193042 3.314607 14 H 2.684613 2.127815 1.083161 2.182496 3.299022 15 H 3.803909 3.298231 2.182511 1.083159 2.127748 16 H 4.288847 3.315393 2.193020 1.083035 2.133969 6 7 8 9 10 6 C 0.000000 7 H 3.748513 0.000000 8 H 3.844408 2.412448 0.000000 9 H 2.068662 4.346823 3.262152 0.000000 10 H 1.074502 3.788859 4.267951 3.038904 0.000000 11 H 1.073346 4.006923 4.345994 2.412518 1.823425 12 H 3.165879 1.823427 3.038891 4.268697 2.753916 13 H 4.288565 4.202933 2.408532 3.641064 4.482304 14 H 3.805591 3.738119 3.020945 4.061269 3.575692 15 H 2.684175 4.797100 4.061014 3.021093 2.560674 16 H 3.320918 5.179992 3.642666 2.408847 3.713352 11 12 13 14 15 11 H 0.000000 12 H 3.789956 0.000000 13 H 5.179408 3.713719 0.000000 14 H 4.798785 2.561432 1.742952 0.000000 15 H 3.737751 3.573475 2.864446 2.258116 0.000000 16 H 4.202879 4.481906 2.287262 2.863658 1.742960 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): 4.6840597 3.0674883 2.1250699 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 224.0155217542 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000115 0.000167 Rot= 1.000000 -0.000021 -0.000001 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=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675918488 A.U. after 10 cycles NFock= 10 Conv=0.49D-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=4699890. 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= 4.19D-02 4.24D-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= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-08. 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 0.005290098 0.001137528 0.000093863 2 6 0.000510994 -0.000410948 -0.000357667 3 6 -0.000077624 -0.000790382 0.000214313 4 6 0.000078758 -0.000796313 0.000226203 5 6 -0.000510985 -0.000407903 -0.000359217 6 6 -0.005291456 0.001137743 0.000084499 7 1 0.000533538 0.000148573 -0.000004811 8 1 -0.000215345 -0.000071897 -0.000029988 9 1 0.000215391 -0.000070892 -0.000030126 10 1 -0.000731624 0.000145598 -0.000002097 11 1 -0.000533734 0.000149088 -0.000006054 12 1 0.000731568 0.000146152 -0.000001328 13 1 -0.000006993 -0.000039343 0.000066543 14 1 -0.000007527 -0.000117525 0.000017469 15 1 0.000008879 -0.000120085 0.000018733 16 1 0.000006059 -0.000039394 0.000069663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291456 RMS 0.001145142 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012097698 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 6.68221 # 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 1.635392 -1.162460 0.198156 2 6 0 1.408489 -0.032954 -0.435809 3 6 0 0.794840 1.188976 0.205414 4 6 0 -0.794232 1.189019 0.206175 5 6 0 -1.408561 -0.032111 -0.435881 6 6 0 -1.635939 -1.161899 0.197418 7 1 0 2.033234 -2.024448 -0.302595 8 1 0 1.617122 0.034601 -1.489153 9 1 0 -1.617291 0.036257 -1.489154 10 1 0 -1.419570 -1.279173 1.243491 11 1 0 -2.034275 -2.023395 -0.303788 12 1 0 1.419109 -1.279008 1.244331 13 1 0 1.143456 2.079865 -0.302468 14 1 0 1.129552 1.256024 1.233379 15 1 0 -1.127979 1.254794 1.234534 16 1 0 -1.143248 2.080575 -0.300268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314983 0.000000 3 C 2.497164 1.510246 0.000000 4 C 3.381211 2.599488 1.589072 0.000000 5 C 3.308374 2.817051 2.599479 1.510230 0.000000 6 C 3.271331 3.308177 3.381622 2.497071 1.314987 7 H 1.073337 2.091435 3.481061 4.310427 3.979086 8 H 2.068889 1.075930 2.209137 3.165666 3.204464 9 H 3.855371 3.204633 3.165233 2.209169 1.075931 10 H 3.230966 3.517248 3.474619 2.749371 2.091787 11 H 3.802580 3.978934 4.310743 3.481001 2.091453 12 H 1.074636 2.091801 2.749546 3.473874 3.517610 13 H 3.317423 2.133548 1.083126 2.192478 3.315272 14 H 2.678923 2.127312 1.083162 2.181876 3.299657 15 H 3.814894 3.298789 2.181893 1.083161 2.127237 16 H 4.299598 3.316133 2.192453 1.083130 2.133594 6 7 8 9 10 6 C 0.000000 7 H 3.802214 0.000000 8 H 3.854677 2.412624 0.000000 9 H 2.068925 4.356692 3.234413 0.000000 10 H 1.074634 3.855863 4.291252 3.039210 0.000000 11 H 1.073337 4.067510 4.355816 2.412702 1.823678 12 H 3.231572 1.823680 3.039196 4.292037 2.838679 13 H 4.299297 4.199654 2.411573 3.634045 4.499136 14 H 3.816740 3.733277 3.023538 4.055264 3.595184 15 H 2.678440 4.807230 4.054987 3.023696 2.550704 16 H 3.317239 5.190497 3.635808 2.411929 3.707756 11 12 13 14 15 11 H 0.000000 12 H 3.857025 0.000000 13 H 5.189867 3.708180 0.000000 14 H 4.809082 2.551539 1.742910 0.000000 15 H 3.732871 3.592757 2.864007 2.257532 0.000000 16 H 4.199584 4.498695 2.286705 2.863142 1.742919 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): 4.7070232 3.0192616 2.1085820 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 223.6694919276 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= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000098 0.000156 Rot= 1.000000 -0.000005 -0.000001 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=4723683. 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) = -231.676645192 A.U. after 10 cycles NFock= 10 Conv=0.39D-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=4699852. 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= 4.16D-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= 1.13D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-08. 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 0.004714931 0.001127353 0.000062292 2 6 0.000283430 -0.000461665 -0.000329140 3 6 -0.000064862 -0.000712967 0.000232246 4 6 0.000066368 -0.000719337 0.000245346 5 6 -0.000283752 -0.000458298 -0.000330405 6 6 -0.004716326 0.001126891 0.000051924 7 1 0.000454308 0.000126235 -0.000013167 8 1 -0.000251287 -0.000094134 -0.000000744 9 1 0.000251179 -0.000092988 -0.000000950 10 1 -0.000698339 0.000163614 -0.000033875 11 1 -0.000454583 0.000126793 -0.000014567 12 1 0.000698395 0.000164352 -0.000033117 13 1 -0.000004045 -0.000036892 0.000062493 14 1 -0.000003606 -0.000109620 0.000017206 15 1 0.000005141 -0.000112356 0.000018569 16 1 0.000003050 -0.000036982 0.000065889 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716326 RMS 0.001027017 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016265470 at pt 17 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 = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 6.97280 # 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 1.660919 -1.157239 0.198738 2 6 0 1.409179 -0.034485 -0.438008 3 6 0 0.794472 1.185126 0.206738 4 6 0 -0.793853 1.185131 0.207577 5 6 0 -1.409253 -0.033623 -0.438087 6 6 0 -1.661473 -1.156683 0.197938 7 1 0 2.061602 -2.017003 -0.303557 8 1 0 1.599990 0.029733 -1.495007 9 1 0 -1.600171 0.031473 -1.495013 10 1 0 -1.463850 -1.270287 1.248231 11 1 0 -2.062667 -2.015918 -0.304853 12 1 0 1.463394 -1.270064 1.249137 13 1 0 1.143299 2.077534 -0.298530 14 1 0 1.129506 1.248940 1.234802 15 1 0 -1.127828 1.247520 1.236071 16 1 0 -1.143166 2.078254 -0.296100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315065 0.000000 3 C 2.497493 1.510303 0.000000 4 C 3.393034 2.599537 1.588325 0.000000 5 C 3.330768 2.818432 2.599529 1.510285 0.000000 6 C 3.322392 3.330565 3.393496 2.497389 1.315069 7 H 1.073332 2.091437 3.481329 4.320711 3.999841 8 H 2.069152 1.076001 2.209011 3.156615 3.190084 9 H 3.862194 3.190266 3.156135 2.209047 1.076002 10 H 3.298241 3.553154 3.494821 2.749716 2.091886 11 H 3.854351 3.999690 4.321071 3.481263 2.091458 12 H 1.074748 2.091902 2.749911 3.493994 3.553535 13 H 3.313452 2.133254 1.083221 2.192050 3.315415 14 H 2.673112 2.126897 1.083160 2.181415 3.299822 15 H 3.825708 3.298861 2.181434 1.083158 2.126813 16 H 4.310009 3.316364 2.192023 1.083226 2.133304 6 7 8 9 10 6 C 0.000000 7 H 3.853951 0.000000 8 H 3.861449 2.412834 0.000000 9 H 2.069192 4.361698 3.200162 0.000000 10 H 1.074745 3.923575 4.313064 3.039499 0.000000 11 H 1.073332 4.124270 4.360758 2.412922 1.823902 12 H 3.298890 1.823905 3.039483 4.313907 2.927244 13 H 4.309685 4.196253 2.415287 3.625543 4.516370 14 H 3.827751 3.728503 3.026496 4.047871 3.615547 15 H 2.672581 4.816641 4.047565 3.026665 2.540160 16 H 3.313236 5.200166 3.627495 2.415690 3.701422 11 12 13 14 15 11 H 0.000000 12 H 3.924830 0.000000 13 H 5.199481 3.701911 0.000000 14 H 4.818693 2.541076 1.742948 0.000000 15 H 3.728056 3.612871 2.863903 2.257335 0.000000 16 H 4.196166 4.515878 2.286466 2.862946 1.742958 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): 4.7309722 2.9737996 2.0931949 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 223.3556183218 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000083 0.000140 Rot= 1.000000 0.000013 -0.000001 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=4723623. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677306282 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699768. 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= 4.13D-02 4.15D-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= 1.03D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-08. 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 0.004231089 0.001114771 0.000031904 2 6 0.000103334 -0.000506138 -0.000296710 3 6 -0.000057239 -0.000644027 0.000242549 4 6 0.000059109 -0.000650877 0.000257003 5 6 -0.000104076 -0.000502273 -0.000297743 6 6 -0.004232439 0.001113668 0.000020380 7 1 0.000390755 0.000108476 -0.000018220 8 1 -0.000276140 -0.000112765 0.000033480 9 1 0.000275842 -0.000111438 0.000033129 10 1 -0.000665795 0.000178002 -0.000069900 11 1 -0.000391108 0.000109090 -0.000019801 12 1 0.000666004 0.000178944 -0.000069215 13 1 -0.000001939 -0.000034868 0.000057578 14 1 -0.000000154 -0.000101317 0.000016396 15 1 0.000001889 -0.000104259 0.000017879 16 1 0.000000868 -0.000034990 0.000061291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232439 RMS 0.000929583 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021368861 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 = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 7.26339 # 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 1.686069 -1.151718 0.199136 2 6 0 1.408926 -0.036335 -0.440149 3 6 0 0.794111 1.181320 0.208225 4 6 0 -0.793478 1.181281 0.209156 5 6 0 -1.409006 -0.035448 -0.440233 6 6 0 -1.686631 -1.151168 0.198261 7 1 0 2.088270 -2.009738 -0.304918 8 1 0 1.580037 0.023563 -1.500837 9 1 0 -1.580245 0.025408 -1.500847 10 1 0 -1.509654 -1.260086 1.252815 11 1 0 -2.089367 -2.008616 -0.306339 12 1 0 1.509216 -1.259786 1.253801 13 1 0 1.143268 2.075077 -0.294633 14 1 0 1.129664 1.241858 1.236312 15 1 0 -1.127857 1.240216 1.237717 16 1 0 -1.143223 2.075810 -0.291929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315132 0.000000 3 C 2.497746 1.510321 0.000000 4 C 3.404576 2.598993 1.587590 0.000000 5 C 3.351766 2.817931 2.598989 1.510301 0.000000 6 C 3.372700 3.351551 3.405097 2.497631 1.315136 7 H 1.073329 2.091439 3.481525 4.330282 4.018341 8 H 2.069405 1.076070 2.208840 3.146102 3.172182 9 H 3.865795 3.172386 3.145572 2.208880 1.076071 10 H 3.366694 3.589123 3.515532 2.749982 2.091956 11 H 3.904318 4.018190 4.330695 3.481452 2.091461 12 H 1.074836 2.091974 2.750200 3.514611 3.589536 13 H 3.309176 2.133028 1.083318 2.191726 3.315059 14 H 2.667307 2.126566 1.083155 2.181100 3.299569 15 H 3.836428 3.298497 2.181120 1.083153 2.126471 16 H 4.320066 3.316111 2.191696 1.083324 2.133084 6 7 8 9 10 6 C 0.000000 7 H 3.903871 0.000000 8 H 3.864977 2.413055 0.000000 9 H 2.069449 4.362347 3.160283 0.000000 10 H 1.074833 3.991688 4.333191 3.039758 0.000000 11 H 1.073329 4.177638 4.361319 2.413153 1.824096 12 H 3.367403 1.824099 3.039742 4.334118 3.018871 13 H 4.319715 4.192714 2.419588 3.615746 4.533862 14 H 3.838703 3.723868 3.029697 4.039232 3.636757 15 H 2.666724 4.825495 4.038888 3.029875 2.529329 16 H 3.308923 5.209071 3.617917 2.420045 3.694416 11 12 13 14 15 11 H 0.000000 12 H 3.993067 0.000000 13 H 5.208322 3.694980 0.000000 14 H 4.827786 2.530333 1.743053 0.000000 15 H 3.723375 3.633789 2.864106 2.257522 0.000000 16 H 4.192605 4.533312 2.286493 2.863043 1.743064 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): 4.7559667 2.9309263 2.0787860 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 223.0721761563 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= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000071 0.000122 Rot= 1.000000 0.000031 -0.000001 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=4723539. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677912879 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4699662. 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= 4.09D-02 4.01D-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= 1.02D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.52D-08. 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 0.003823697 0.001098793 0.000002505 2 6 -0.000027490 -0.000542445 -0.000259713 3 6 -0.000052592 -0.000584122 0.000245078 4 6 0.000054821 -0.000591487 0.000261066 5 6 0.000026228 -0.000537869 -0.000260565 6 6 -0.003824905 0.001097058 -0.000010354 7 1 0.000340433 0.000094843 -0.000020630 8 1 -0.000289109 -0.000127182 0.000069145 9 1 0.000288587 -0.000125626 0.000068550 10 1 -0.000632194 0.000188307 -0.000106618 11 1 -0.000340862 0.000095525 -0.000022424 12 1 0.000632595 0.000189483 -0.000106088 13 1 -0.000000606 -0.000033243 0.000051973 14 1 0.000002711 -0.000092736 0.000015198 15 1 -0.000000756 -0.000095915 0.000016830 16 1 -0.000000558 -0.000033385 0.000056046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824905 RMS 0.000848854 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 = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.027125582 at pt 72 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 7.55399 # 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 1.710862 -1.145925 0.199323 2 6 0 1.407887 -0.038488 -0.442159 3 6 0 0.793751 1.177562 0.209831 4 6 0 -0.793100 1.177471 0.210874 5 6 0 -1.407977 -0.037570 -0.442249 6 6 0 -1.711431 -1.145387 0.198359 7 1 0 2.113551 -2.002608 -0.306611 8 1 0 1.557863 0.016205 -1.506384 9 1 0 -1.558118 0.018184 -1.506396 10 1 0 -1.556582 -1.248719 1.257014 11 1 0 -2.114689 -2.001442 -0.308184 12 1 0 1.556177 -1.248317 1.258097 13 1 0 1.143327 2.072478 -0.290882 14 1 0 1.130011 1.234897 1.237864 15 1 0 -1.128048 1.232993 1.239433 16 1 0 -1.143386 2.073227 -0.287850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315184 0.000000 3 C 2.497958 1.510308 0.000000 4 C 3.415864 2.597951 1.586851 0.000000 5 C 3.371532 2.815865 2.597953 1.510287 0.000000 6 C 3.422293 3.371296 3.416454 2.497830 1.315189 7 H 1.073328 2.091436 3.481675 4.339276 4.034964 8 H 2.069636 1.076131 2.208622 3.134413 3.151426 9 H 3.866634 3.151666 3.133828 2.208668 1.076132 10 H 3.435908 3.624903 3.536593 2.750220 2.091999 11 H 3.952760 4.034809 4.339750 3.481595 2.091461 12 H 1.074902 2.092020 2.750462 3.535566 3.625368 13 H 3.304620 2.132851 1.083417 2.191472 3.314268 14 H 2.661629 2.126311 1.083148 2.180909 3.298990 15 H 3.847140 3.297784 2.180931 1.083146 2.126204 16 H 4.329782 3.315441 2.191439 1.083423 2.132911 6 7 8 9 10 6 C 0.000000 7 H 3.952254 0.000000 8 H 3.865712 2.413266 0.000000 9 H 2.069684 4.359385 3.115982 0.000000 10 H 1.074898 4.059944 4.351571 3.039980 0.000000 11 H 1.073328 4.228241 4.358237 2.413374 1.824259 12 H 3.436699 1.824262 3.039963 4.352617 3.112759 13 H 4.329395 4.189022 2.424365 3.604914 4.551466 14 H 3.849691 3.719434 3.033012 4.029564 3.658757 15 H 2.660989 4.833976 4.029169 3.033199 2.518501 16 H 3.304323 5.217320 3.607342 2.424883 3.686823 11 12 13 14 15 11 H 0.000000 12 H 4.061489 0.000000 13 H 5.216493 3.687473 0.000000 14 H 4.836552 2.519599 1.743210 0.000000 15 H 3.718891 3.655449 2.864567 2.258060 0.000000 16 H 4.188887 4.550851 2.286716 2.863379 1.743222 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): 4.7821185 2.8903107 2.0651609 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 222.8155160460 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000064 0.000101 Rot= 1.000000 0.000049 -0.000001 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=4723539. 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) = -231.678473081 A.U. after 10 cycles NFock= 10 Conv=0.26D-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=4699662. 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= 4.06D-02 3.95D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-15 1.50D-08. 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 0.003477763 0.001078806 -0.000025852 2 6 -0.000111271 -0.000569569 -0.000218146 3 6 -0.000049386 -0.000532931 0.000240401 4 6 0.000051971 -0.000540858 0.000258155 5 6 0.000109377 -0.000564024 -0.000218872 6 6 -0.003478726 0.001076418 -0.000040252 7 1 0.000301010 0.000084635 -0.000021258 8 1 -0.000290359 -0.000137119 0.000102703 9 1 0.000289578 -0.000135276 0.000101749 10 1 -0.000596242 0.000194303 -0.000140611 11 1 -0.000301510 0.000085401 -0.000023304 12 1 0.000596872 0.000195751 -0.000140335 13 1 0.000000059 -0.000031963 0.000045894 14 1 0.000004922 -0.000084003 0.000013761 15 1 -0.000002722 -0.000087460 0.000015581 16 1 -0.000001336 -0.000032109 0.000050386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478726 RMS 0.000780784 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 = 0.000000212 at pt 73 Maximum DWI gradient std dev = 0.033010768 at pt 72 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 7.84462 # 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 1.735358 -1.139886 0.199284 2 6 0 1.406267 -0.040919 -0.443977 3 6 0 0.793387 1.173841 0.211514 4 6 0 -0.792715 1.173690 0.212690 5 6 0 -1.406374 -0.039961 -0.444074 6 6 0 -1.735932 -1.139365 0.198212 7 1 0 2.137815 -1.995546 -0.308564 8 1 0 1.534145 0.007810 -1.511423 9 1 0 -1.534472 0.009958 -1.511438 10 1 0 -1.604242 -1.236356 1.260637 11 1 0 -2.139004 -1.994327 -0.310321 12 1 0 1.603891 -1.235821 1.261838 13 1 0 1.143436 2.069719 -0.287362 14 1 0 1.130523 1.228153 1.239415 15 1 0 -1.128369 1.225939 1.241182 16 1 0 -1.143618 2.070490 -0.283940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315224 0.000000 3 C 2.498158 1.510276 0.000000 4 C 3.426948 2.596539 1.586103 0.000000 5 C 3.390314 2.812642 2.596548 1.510253 0.000000 6 C 3.471290 3.390045 3.427616 2.498017 1.315229 7 H 1.073329 2.091426 3.481807 4.347847 4.050180 8 H 2.069834 1.076182 2.208362 3.121878 3.128606 9 H 3.865294 3.128899 3.121236 2.208414 1.076182 10 H 3.505525 3.660320 3.557855 2.750471 2.092021 11 H 4.000057 4.050015 4.348393 3.481719 2.091455 12 H 1.074945 2.092045 2.750740 3.556709 3.660863 13 H 3.299813 2.132699 1.083518 2.191256 3.313132 14 H 2.656183 2.126121 1.083139 2.180820 3.298196 15 H 3.857929 3.296828 2.180843 1.083138 2.125999 16 H 4.339185 3.314450 2.191220 1.083524 2.132765 6 7 8 9 10 6 C 0.000000 7 H 3.999473 0.000000 8 H 3.864229 2.413445 0.000000 9 H 2.069887 4.353693 3.068618 0.000000 10 H 1.074940 4.128166 4.368265 3.040159 0.000000 11 H 1.073329 4.276820 4.352382 2.413566 1.824391 12 H 3.506426 1.824395 3.040141 4.369479 3.208133 13 H 4.338752 4.185167 2.429496 3.593351 4.569045 14 H 3.860804 3.715254 3.036323 4.019128 3.681466 15 H 2.655481 4.842276 4.018664 3.036518 2.507933 16 H 3.299466 5.225042 3.596079 2.430084 3.678739 11 12 13 14 15 11 H 0.000000 12 H 4.129925 0.000000 13 H 5.224119 3.679489 0.000000 14 H 4.845191 2.509134 1.743401 0.000000 15 H 3.714654 3.677763 2.865225 2.258894 0.000000 16 H 4.185001 4.568362 2.287057 2.863889 1.743415 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): 4.8095785 2.8515241 2.0520844 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 222.5806792974 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= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000062 0.000080 Rot= 1.000000 0.000065 -0.000002 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) = -231.678992341 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 4.07D-02 3.90D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-06 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.46D-08. 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 0.003179150 0.001054585 -0.000052755 2 6 -0.000152940 -0.000587249 -0.000172906 3 6 -0.000046593 -0.000489611 0.000229568 4 6 0.000049542 -0.000498168 0.000249397 5 6 0.000150293 -0.000580430 -0.000173574 6 6 -0.003179768 0.001051486 -0.000068944 7 1 0.000270283 0.000077069 -0.000020906 8 1 -0.000280960 -0.000142671 0.000131390 9 1 0.000279891 -0.000140470 0.000129945 10 1 -0.000557298 0.000196069 -0.000169265 11 1 -0.000270850 0.000077936 -0.000023251 12 1 0.000558189 0.000197839 -0.000169357 13 1 0.000000182 -0.000030954 0.000039600 14 1 0.000006465 -0.000075278 0.000012207 15 1 -0.000003989 -0.000079067 0.000014267 16 1 -0.000001598 -0.000031083 0.000044584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179768 RMS 0.000721749 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038608060 at pt 72 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 8.13525 # 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 1.759642 -1.133621 0.199015 2 6 0 1.404290 -0.043599 -0.445557 3 6 0 0.793022 1.170136 0.213229 4 6 0 -0.792323 1.169916 0.214567 5 6 0 -1.404423 -0.042588 -0.445660 6 6 0 -1.760216 -1.133121 0.197813 7 1 0 2.161450 -1.988471 -0.310710 8 1 0 1.509566 -0.001460 -1.515785 9 1 0 -1.509997 0.000904 -1.515805 10 1 0 -1.652278 -1.223165 1.263545 11 1 0 -2.162700 -1.987188 -0.312690 12 1 0 1.652010 -1.222461 1.264885 13 1 0 1.143554 2.066786 -0.284141 14 1 0 1.131168 1.221693 1.240930 15 1 0 -1.128784 1.219109 1.242935 16 1 0 -1.143881 2.067587 -0.280247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315255 0.000000 3 C 2.498371 1.510232 0.000000 4 C 3.437885 2.594898 1.585346 0.000000 5 C 3.408411 2.808714 2.594918 1.510209 0.000000 6 C 3.519859 3.408091 3.438642 2.498215 1.315260 7 H 1.073330 2.091411 3.481940 4.356156 4.064495 8 H 2.069992 1.076219 2.208068 3.108848 3.104543 9 H 3.862421 3.104913 3.108143 2.208128 1.076219 10 H 3.575254 3.695269 3.579182 2.750766 2.092027 11 H 4.046627 4.064310 4.356785 3.481844 2.091443 12 H 1.074968 2.092054 2.751066 3.577905 3.695924 13 H 3.294785 2.132549 1.083619 2.191052 3.311757 14 H 2.651051 2.125982 1.083130 2.180808 3.297304 15 H 3.868865 3.295741 2.180833 1.083129 2.125844 16 H 4.348318 3.313248 2.191011 1.083627 2.132623 6 7 8 9 10 6 C 0.000000 7 H 4.045947 0.000000 8 H 3.861159 2.413580 0.000000 9 H 2.070050 4.346192 3.019564 0.000000 10 H 1.074962 4.196247 4.383434 3.040292 0.000000 11 H 1.073330 4.324151 4.344662 2.413714 1.824495 12 H 3.576299 1.824500 3.040273 4.384877 3.304289 13 H 4.347824 4.181139 2.434863 3.581368 4.586479 14 H 3.872125 3.711363 3.039534 4.008200 3.704783 15 H 2.650279 4.850570 4.007645 3.039736 2.497834 16 H 3.294380 5.232375 3.584451 2.435533 3.670260 11 12 13 14 15 11 H 0.000000 12 H 4.198282 0.000000 13 H 5.231333 3.671125 0.000000 14 H 4.853887 2.499147 1.743610 0.000000 15 H 3.710700 3.700617 2.866015 2.259955 0.000000 16 H 4.180938 4.585723 2.287439 2.864501 1.743625 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): 4.8385207 2.8141031 2.0393120 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 222.3621014691 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000065 0.000059 Rot= 1.000000 0.000079 -0.000002 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=4723479. 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) = -231.679474073 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699578. 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= 4.08D-02 3.86D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-06 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.42D-08. 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 0.002915398 0.001026116 -0.000077490 2 6 -0.000159076 -0.000595730 -0.000125674 3 6 -0.000043596 -0.000453053 0.000213863 4 6 0.000046928 -0.000462349 0.000236191 5 6 0.000155545 -0.000587270 -0.000126366 6 6 -0.002915578 0.001022203 -0.000095773 7 1 0.000246208 0.000071425 -0.000020169 8 1 -0.000262670 -0.000144216 0.000153512 9 1 0.000261290 -0.000141572 0.000151426 10 1 -0.000515353 0.000193944 -0.000190974 11 1 -0.000246836 0.000072420 -0.000022867 12 1 0.000516531 0.000196100 -0.000191565 13 1 -0.000000109 -0.000030125 0.000033347 14 1 0.000007375 -0.000066741 0.000010624 15 1 -0.000004579 -0.000070938 0.000012989 16 1 -0.000001478 -0.000030213 0.000038928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915578 RMS 0.000668833 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043653949 at pt 71 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 8.42590 # 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 1.783805 -1.127142 0.198523 2 6 0 1.402180 -0.046497 -0.446866 3 6 0 0.792657 1.166418 0.214936 4 6 0 -0.791927 1.166115 0.216471 5 6 0 -1.402349 -0.045416 -0.446979 6 6 0 -1.784375 -1.126670 0.197162 7 1 0 2.184823 -1.981298 -0.312987 8 1 0 1.484767 -0.011442 -1.519362 9 1 0 -1.485346 -0.008800 -1.519390 10 1 0 -1.700371 -1.209307 1.265651 11 1 0 -2.186147 -1.979936 -0.315241 12 1 0 1.700223 -1.208384 1.267159 13 1 0 1.143642 2.063665 -0.281261 14 1 0 1.131915 1.215554 1.242380 15 1 0 -1.129249 1.212524 1.244678 16 1 0 -1.144144 2.064506 -0.276792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315278 0.000000 3 C 2.498611 1.510186 0.000000 4 C 3.448731 2.593174 1.584585 0.000000 5 C 3.426132 2.804529 2.593207 1.510162 0.000000 6 C 3.568180 3.425738 3.449589 2.498438 1.315284 7 H 1.073331 2.091389 3.482089 4.364353 4.078406 8 H 2.070106 1.076242 2.207750 3.095657 3.080032 9 H 3.858660 3.080509 3.094886 2.207820 1.076241 10 H 3.644859 3.729700 3.600452 2.751123 2.092023 11 H 4.092888 4.078186 4.365078 3.481983 2.091426 12 H 1.074974 2.092055 2.751460 3.599029 3.730512 13 H 3.289567 2.132381 1.083722 2.190835 3.310250 14 H 2.646285 2.125880 1.083121 2.180849 3.296433 15 H 3.879995 3.294630 2.180875 1.083120 2.125723 16 H 4.357227 3.311952 2.190790 1.083731 2.132464 6 7 8 9 10 6 C 0.000000 7 H 4.092087 0.000000 8 H 3.857133 2.413659 0.000000 9 H 2.070170 4.337776 2.970114 0.000000 10 H 1.074967 4.264129 4.397303 3.040379 0.000000 11 H 1.073331 4.370971 4.335953 2.413810 1.824573 12 H 3.646093 1.824580 3.040360 4.399058 3.400595 13 H 4.356651 4.176935 2.440354 3.569264 4.603660 14 H 3.883715 3.707782 3.042572 3.997057 3.728583 15 H 2.645432 4.859001 3.996384 3.042780 2.488350 16 H 3.289094 5.239453 3.572774 2.441120 3.661471 11 12 13 14 15 11 H 0.000000 12 H 4.266516 0.000000 13 H 5.238259 3.662471 0.000000 14 H 4.862805 2.489793 1.743820 0.000000 15 H 3.707045 3.723871 2.866873 2.261167 0.000000 16 H 4.176693 4.602828 2.287791 2.865143 1.743836 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): 4.8691253 2.7776028 2.0266159 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 222.1542157669 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= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000073 0.000040 Rot= 1.000000 0.000092 -0.000002 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=4723311. 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) = -231.679920291 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.09D-02 3.82D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.40D-06 6.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-08 3.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-15 1.37D-08. 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 0.002676194 0.000993465 -0.000099211 2 6 -0.000137196 -0.000595591 -0.000078584 3 6 -0.000040074 -0.000422018 0.000194622 4 6 0.000043835 -0.000432227 0.000220034 5 6 0.000132642 -0.000585040 -0.000079398 6 6 -0.002675863 0.000988577 -0.000119989 7 1 0.000226928 0.000067118 -0.000019392 8 1 -0.000237686 -0.000142314 0.000168377 9 1 0.000235974 -0.000139119 0.000165474 10 1 -0.000470922 0.000188433 -0.000205049 11 1 -0.000227611 0.000068281 -0.000022512 12 1 0.000472405 0.000191057 -0.000206290 13 1 -0.000000693 -0.000029382 0.000027358 14 1 0.000007727 -0.000058564 0.000009063 15 1 -0.000004551 -0.000063276 0.000011819 16 1 -0.000001109 -0.000029401 0.000033679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676194 RMS 0.000619898 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 = 0.000000193 at pt 37 Maximum DWI gradient std dev = 0.047984200 at pt 48 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 8.71655 # 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 1.807933 -1.120455 0.197823 2 6 0 1.400143 -0.049582 -0.447891 3 6 0 0.792299 1.162652 0.216598 4 6 0 -0.791530 1.162251 0.218379 5 6 0 -1.400364 -0.048407 -0.448017 6 6 0 -1.808491 -1.120020 0.196267 7 1 0 2.208258 -1.973946 -0.315339 8 1 0 1.460322 -0.021985 -1.522104 9 1 0 -1.461103 -0.018982 -1.522148 10 1 0 -1.748235 -1.194926 1.266918 11 1 0 -2.209671 -1.972484 -0.317933 12 1 0 1.748257 -1.193722 1.268629 13 1 0 1.143664 2.060345 -0.278748 14 1 0 1.132733 1.209752 1.243740 15 1 0 -1.129716 1.206173 1.246402 16 1 0 -1.144381 2.061244 -0.273564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315298 0.000000 3 C 2.498888 1.510142 0.000000 4 C 3.459534 2.591503 1.583830 0.000000 5 C 3.443772 2.800507 2.591553 1.510117 0.000000 6 C 3.616424 3.443271 3.460508 2.498692 1.315305 7 H 1.073333 2.091363 3.482261 4.372564 4.092366 8 H 2.070174 1.076251 2.207420 3.082618 3.055795 9 H 3.854626 3.056418 3.081772 2.207504 1.076249 10 H 3.714140 3.763598 3.621555 2.751546 2.092014 11 H 4.139215 4.092090 4.373400 3.482143 2.091405 12 H 1.074966 2.092051 2.751930 3.619966 3.764629 13 H 3.284183 2.132177 1.083826 2.190590 3.308710 14 H 2.641912 2.125804 1.083113 2.180920 3.295692 15 H 3.891336 3.293590 2.180947 1.083111 2.125623 16 H 4.365956 3.310676 2.190538 1.083835 2.132272 6 7 8 9 10 6 C 0.000000 7 H 4.138261 0.000000 8 H 3.852742 2.413678 0.000000 9 H 2.070246 4.329259 2.921426 0.000000 10 H 1.074958 4.331772 4.410133 3.040424 0.000000 11 H 1.073332 4.417930 4.327045 2.413848 1.824629 12 H 3.715622 1.824638 3.040405 4.412305 3.496493 13 H 4.365270 4.172553 2.445875 3.557310 4.620493 14 H 3.895618 3.704512 3.045387 3.985964 3.752731 15 H 2.640964 4.867675 3.985134 3.045602 2.479569 16 H 3.283630 5.246398 3.561344 2.446756 3.652447 11 12 13 14 15 11 H 0.000000 12 H 4.334610 0.000000 13 H 5.245007 3.653609 0.000000 14 H 4.872075 2.481163 1.744018 0.000000 15 H 3.703688 3.747361 2.867743 2.262454 0.000000 16 H 4.172262 4.619579 2.288051 2.865746 1.744035 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): 4.9015635 2.7416345 2.0138026 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 221.9518978705 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= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000086 0.000021 Rot= 1.000000 0.000102 -0.000003 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=4723311. 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) = -231.680332181 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.10D-02 3.79D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-06 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.32D-08. 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 0.002453543 0.000956740 -0.000117128 2 6 -0.000095318 -0.000587683 -0.000033852 3 6 -0.000035928 -0.000395190 0.000173101 4 6 0.000040198 -0.000406580 0.000202413 5 6 0.000089582 -0.000574472 -0.000034898 6 6 -0.002452650 0.000950637 -0.000140947 7 1 0.000210807 0.000063708 -0.000018710 8 1 -0.000208405 -0.000137633 0.000176110 9 1 0.000206339 -0.000133748 0.000172175 10 1 -0.000424906 0.000180129 -0.000211523 11 1 -0.000211542 0.000065093 -0.000022339 12 1 0.000426710 0.000183333 -0.000213600 13 1 -0.000001461 -0.000028636 0.000021790 14 1 0.000007637 -0.000050882 0.000007547 15 1 -0.000003992 -0.000056262 0.000010809 16 1 -0.000000615 -0.000028555 0.000029052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453543 RMS 0.000573513 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051617357 at pt 36 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 9.00720 # 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 1.832093 -1.113563 0.196943 2 6 0 1.398359 -0.052824 -0.448631 3 6 0 0.791953 1.158805 0.218186 4 6 0 -0.791136 1.158285 0.220276 5 6 0 -1.398652 -0.051523 -0.448776 6 6 0 -1.832631 -1.113177 0.195143 7 1 0 2.232016 -1.966343 -0.317717 8 1 0 1.436710 -0.032957 -1.524011 9 1 0 -1.437766 -0.029480 -1.524083 10 1 0 -1.795617 -1.180153 1.267353 11 1 0 -2.233536 -1.964755 -0.320739 12 1 0 1.795873 -1.178579 1.269312 13 1 0 1.143588 2.056820 -0.276616 14 1 0 1.133599 1.204283 1.244990 15 1 0 -1.130139 1.200014 1.248114 16 1 0 -1.144574 2.057798 -0.270525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315317 0.000000 3 C 2.499200 1.510106 0.000000 4 C 3.470328 2.590003 1.583091 0.000000 5 C 3.461589 2.797012 2.590074 1.510080 0.000000 6 C 3.664725 3.460938 3.471437 2.498976 1.315324 7 H 1.073334 2.091334 3.482460 4.380889 4.106758 8 H 2.070198 1.076246 2.207093 3.069999 3.032450 9 H 3.850863 3.033274 3.069067 2.207194 1.076244 10 H 3.782922 3.796967 3.642389 2.752025 2.092005 11 H 4.185913 4.106398 4.381856 3.482326 2.091383 12 H 1.074948 2.092049 2.752469 3.640608 3.798298 13 H 3.278662 2.131923 1.083930 2.190303 3.307224 14 H 2.637937 2.125740 1.083106 2.181000 3.295177 15 H 3.902873 3.292696 2.181029 1.083104 2.125530 16 H 4.374541 3.309525 2.190243 1.083941 2.132033 6 7 8 9 10 6 C 0.000000 7 H 4.184767 0.000000 8 H 3.848500 2.413636 0.000000 9 H 2.070279 4.321349 2.874478 0.000000 10 H 1.074937 4.399133 4.422184 3.040431 0.000000 11 H 1.073334 4.465554 4.318612 2.413830 1.824668 12 H 3.784726 1.824679 3.040411 4.424918 3.591490 13 H 4.373707 4.167997 2.451343 3.545732 4.636891 14 H 3.907854 3.701546 3.047951 3.975155 3.777081 15 H 2.636872 4.876651 3.974117 3.048174 2.471522 16 H 3.278010 5.253313 3.550424 2.452367 3.643248 11 12 13 14 15 11 H 0.000000 12 H 4.402553 0.000000 13 H 5.251664 3.644608 0.000000 14 H 4.881794 2.473303 1.744191 0.000000 15 H 3.700614 3.770901 2.868580 2.263744 0.000000 16 H 4.167649 4.635888 2.288170 2.866243 1.744209 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): 4.9359838 2.7058914 2.0007237 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 221.7507810536 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= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000000 0.000102 0.000005 Rot= 1.000000 0.000110 -0.000004 -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=4723223. 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) = -231.680710547 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699244. 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= 4.11D-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= 1.02D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.002241701 0.000916155 -0.000130632 2 6 -0.000041571 -0.000573140 0.000006571 3 6 -0.000031205 -0.000371209 0.000150374 4 6 0.000036126 -0.000384183 0.000184742 5 6 0.000034457 -0.000556520 0.000005164 6 6 -0.002240221 0.000908482 -0.000158262 7 1 0.000196460 0.000060860 -0.000018106 8 1 -0.000177214 -0.000130899 0.000177486 9 1 0.000174763 -0.000126134 0.000172236 10 1 -0.000378444 0.000169664 -0.000211026 11 1 -0.000197247 0.000062549 -0.000022362 12 1 0.000380588 0.000173603 -0.000214179 13 1 -0.000002325 -0.000027819 0.000016717 14 1 0.000007251 -0.000043771 0.000006072 15 1 -0.000003009 -0.000050034 0.000009998 16 1 -0.000000108 -0.000027605 0.000025206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241701 RMS 0.000528811 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054652490 at pt 71 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 = 0.29065 NET REACTION COORDINATE UP TO THIS POINT = 9.29785 # 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 1.856332 -1.106466 0.195914 2 6 0 1.396972 -0.056201 -0.449099 3 6 0 0.791627 1.154851 0.219668 4 6 0 -0.790749 1.154180 0.222161 5 6 0 -1.397363 -0.054727 -0.449270 6 6 0 -1.856835 -1.106144 0.193803 7 1 0 2.256282 -1.958434 -0.320071 8 1 0 1.414299 -0.044257 -1.525124 9 1 0 -1.415730 -0.040146 -1.525241 10 1 0 -1.842295 -1.165099 1.266996 11 1 0 -2.257936 -1.956682 -0.323645 12 1 0 1.842872 -1.163034 1.269263 13 1 0 1.143385 2.053085 -0.274875 14 1 0 1.134501 1.199142 1.246109 15 1 0 -1.130466 1.193980 1.249833 16 1 0 -1.144716 2.054176 -0.267607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315337 0.000000 3 C 2.499543 1.510078 0.000000 4 C 3.481127 2.588770 1.582378 0.000000 5 C 3.479792 2.794335 2.588867 1.510052 0.000000 6 C 3.713168 3.478931 3.482401 2.499282 1.315346 7 H 1.073336 2.091304 3.482682 4.389393 4.121882 8 H 2.070182 1.076230 2.206780 3.058021 3.010485 9 H 3.847831 3.011582 3.056984 2.206906 1.076227 10 H 3.851039 3.829816 3.662869 2.752542 2.091999 11 H 4.233203 4.121397 4.390519 3.482528 2.091362 12 H 1.074923 2.092051 2.753064 3.660856 3.831557 13 H 3.273026 2.131606 1.084035 2.189966 3.305857 14 H 2.634346 2.125678 1.083100 2.181072 3.294971 15 H 3.914558 3.292000 2.181104 1.083098 2.125430 16 H 4.383012 3.308595 2.189896 1.084047 2.131737 6 7 8 9 10 6 C 0.000000 7 H 4.231808 0.000000 8 H 3.844819 2.413537 0.000000 9 H 2.070275 4.314618 2.830032 0.000000 10 H 1.074910 4.466150 4.433693 3.040406 0.000000 11 H 1.073336 4.514219 4.311175 2.413763 1.824692 12 H 3.853270 1.824706 3.040384 4.437186 3.685169 13 H 4.381976 4.163275 2.456697 3.534700 4.652780 14 H 3.920432 3.698865 3.050256 3.964832 3.801498 15 H 2.633131 4.885937 3.963515 3.050488 2.464194 16 H 3.272252 5.260282 3.540244 2.457901 3.633917 11 12 13 14 15 11 H 0.000000 12 H 4.470331 0.000000 13 H 5.258288 3.635529 0.000000 14 H 4.892032 2.466213 1.744331 0.000000 15 H 3.697795 3.794290 2.869355 2.264976 0.000000 16 H 4.162857 4.651676 2.288113 2.866574 1.744351 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): 4.9725015 2.6701634 1.9872828 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 221.5474807193 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= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000001 0.000120 -0.000008 Rot= 1.000000 0.000115 -0.000005 -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=4723223. 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) = -231.681056114 A.U. after 10 cycles NFock= 10 Conv=0.27D-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=4699244. 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= 4.11D-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= 1.02D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-06 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-08 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.002036954 0.000872112 -0.000139358 2 6 0.000016304 -0.000553416 0.000041255 3 6 -0.000026043 -0.000348700 0.000127235 4 6 0.000031837 -0.000363858 0.000168322 5 6 -0.000025058 -0.000532350 0.000039340 6 6 -0.002034889 0.000862347 -0.000171918 7 1 0.000182789 0.000058310 -0.000017466 8 1 -0.000146286 -0.000122861 0.000173799 9 1 0.000143402 -0.000116949 0.000166833 10 1 -0.000332748 0.000157671 -0.000204670 11 1 -0.000183635 0.000060426 -0.000022519 12 1 0.000335256 0.000162569 -0.000209243 13 1 -0.000003220 -0.000026890 0.000012121 14 1 0.000006733 -0.000037228 0.000004605 15 1 -0.000001709 -0.000044685 0.000009417 16 1 0.000000313 -0.000026499 0.000022247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036954 RMS 0.000485340 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 = 0.000000175 at pt 37 Maximum DWI gradient std dev = 0.057114068 at pt 71 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 9.58850 # 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 1.880668 -1.099162 0.194778 2 6 0 1.396076 -0.059695 -0.449315 3 6 0 0.791327 1.150768 0.221015 4 6 0 -0.790368 1.149902 0.224045 5 6 0 -1.396606 -0.057984 -0.449522 6 6 0 -1.881120 -1.098927 0.192260 7 1 0 2.281157 -1.950185 -0.322352 8 1 0 1.393327 -0.055821 -1.525509 9 1 0 -1.395271 -0.050847 -1.525698 10 1 0 -1.888087 -1.149866 1.265906 11 1 0 -2.282983 -1.948214 -0.326653 12 1 0 1.889109 -1.147134 1.268567 13 1 0 1.143026 2.049138 -0.273553 14 1 0 1.135443 1.194329 1.247068 15 1 0 -1.130644 1.187980 1.251593 16 1 0 -1.144812 2.050387 -0.264711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315361 0.000000 3 C 2.499907 1.510061 0.000000 4 C 3.491930 2.587871 1.581698 0.000000 5 C 3.498528 2.792683 2.588001 1.510035 0.000000 6 C 3.761789 3.497375 3.493411 2.499596 1.315370 7 H 1.073338 2.091276 3.482922 4.398107 4.137938 8 H 2.070132 1.076205 2.206493 3.046840 2.990231 9 H 3.845878 2.991705 3.045668 2.206651 1.076201 10 H 3.918341 3.862147 3.682929 2.753069 2.091998 11 H 4.281211 4.137272 4.399433 3.482741 2.091347 12 H 1.074894 2.092062 2.753697 3.680624 3.864454 13 H 3.267298 2.131221 1.084140 2.189576 3.304642 14 H 2.631116 2.125610 1.083096 2.181123 3.295144 15 H 3.926306 3.291519 2.181157 1.083094 2.125313 16 H 4.391391 3.307966 2.189493 1.084153 2.131381 6 7 8 9 10 6 C 0.000000 7 H 4.279487 0.000000 8 H 3.841979 2.413388 0.000000 9 H 2.070241 4.309483 2.788602 0.000000 10 H 1.074877 4.532732 4.444841 3.040356 0.000000 11 H 1.073338 4.564142 4.305074 2.413658 1.824705 12 H 3.921146 1.824723 3.040334 4.449372 3.777197 13 H 4.390074 4.158401 2.461889 3.524309 4.668105 14 H 3.933356 3.696444 3.052304 3.955149 3.825877 15 H 2.629704 4.895484 3.953450 3.052550 2.457528 16 H 3.266366 5.267368 3.530988 2.463332 3.624481 11 12 13 14 15 11 H 0.000000 12 H 4.537930 0.000000 13 H 5.264901 3.626421 0.000000 14 H 4.902837 2.459862 1.744432 0.000000 15 H 3.695194 3.817323 2.870059 2.266101 0.000000 16 H 4.157894 4.666879 2.287856 2.866684 1.744455 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): 5.0111933 2.6343416 1.9734363 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 221.3397333959 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= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000001 0.000140 -0.000019 Rot= 1.000000 0.000120 -0.000006 -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=4723047. 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) = -231.681369705 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=4699008. 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= 4.11D-02 3.90D-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 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-06 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.001837290 0.000825283 -0.000143160 2 6 0.000071581 -0.000530268 0.000069465 3 6 -0.000020604 -0.000326328 0.000104086 4 6 0.000027620 -0.000344572 0.000154340 5 6 -0.000082360 -0.000503249 0.000066855 6 6 -0.001834662 0.000812637 -0.000182315 7 1 0.000169019 0.000055824 -0.000016634 8 1 -0.000117377 -0.000114252 0.000166711 9 1 0.000113983 -0.000106798 0.000157419 10 1 -0.000288918 0.000144732 -0.000193913 11 1 -0.000169936 0.000058554 -0.000022733 12 1 0.000291832 0.000150923 -0.000200425 13 1 -0.000004117 -0.000025839 0.000007885 14 1 0.000006258 -0.000031162 0.000003070 15 1 -0.000000176 -0.000040271 0.000009097 16 1 0.000000567 -0.000025216 0.000020252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837290 RMS 0.000442925 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059267651 at pt 71 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 9.87914 # 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 1.905098 -1.091645 0.193580 2 6 0 1.395718 -0.063305 -0.449303 3 6 0 0.791061 1.146550 0.222191 4 6 0 -0.789992 1.145419 0.225961 5 6 0 -1.396443 -0.061256 -0.449564 6 6 0 -1.905473 -1.091532 0.190513 7 1 0 2.306661 -1.941586 -0.324500 8 1 0 1.373888 -0.067641 -1.525245 9 1 0 -1.376549 -0.061457 -1.525546 10 1 0 -1.932851 -1.134542 1.264145 11 1 0 -2.308718 -1.939315 -0.329792 12 1 0 1.934498 -1.130882 1.267325 13 1 0 1.142478 2.044974 -0.272709 14 1 0 1.136459 1.189870 1.247821 15 1 0 -1.130608 1.181888 1.253452 16 1 0 -1.144887 2.046452 -0.261695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315389 0.000000 3 C 2.500283 1.510055 0.000000 4 C 3.502715 2.587340 1.581057 0.000000 5 C 3.517884 2.792162 2.587513 1.510027 0.000000 6 C 3.810572 3.516316 3.504470 2.499901 1.315400 7 H 1.073340 2.091251 3.483174 4.407025 4.155028 8 H 2.070055 1.076173 2.206237 3.036546 2.971845 9 H 3.845242 2.973848 3.035193 2.206440 1.076167 10 H 3.984696 3.893947 3.702532 2.753576 2.092002 11 H 4.329977 4.154100 4.408614 3.482955 2.091338 12 H 1.074864 2.092084 2.754351 3.699842 3.897047 13 H 3.261502 2.130765 1.084244 2.189134 3.303574 14 H 2.628220 2.125534 1.083095 2.181143 3.295758 15 H 3.937994 3.291232 2.181183 1.083091 2.125168 16 H 4.399697 3.307711 2.189032 1.084259 2.130964 6 7 8 9 10 6 C 0.000000 7 H 4.327806 0.000000 8 H 3.840103 2.413199 0.000000 9 H 2.070187 4.306209 2.750444 0.000000 10 H 1.074842 4.598757 4.455726 3.040290 0.000000 11 H 1.073340 4.615382 4.300449 2.413528 1.824711 12 H 3.988290 1.824734 3.040266 4.461708 3.867352 13 H 4.397982 4.153392 2.466889 3.514563 4.682829 14 H 3.946650 3.694263 3.054113 3.946212 3.850171 15 H 2.626537 4.905185 3.943980 3.054378 2.451440 16 H 3.260357 5.274616 3.522808 2.468657 3.614941 11 12 13 14 15 11 H 0.000000 12 H 4.605348 0.000000 13 H 5.271486 3.617328 0.000000 14 H 4.914255 2.454207 1.744492 0.000000 15 H 3.692765 3.839788 2.870715 2.267088 0.000000 16 H 4.152767 4.681449 2.287392 2.866515 1.744518 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): 5.0520981 2.5984122 1.9591892 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 221.1264275444 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000002 0.000159 -0.000028 Rot= 1.000000 0.000122 -0.000009 -0.000002 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=4723047. 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) = -231.681652298 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=4699008. 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= 4.11D-02 3.75D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-06 6.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001641989 0.000776619 -0.000141985 2 6 0.000119181 -0.000505683 0.000091193 3 6 -0.000015022 -0.000302856 0.000080796 4 6 0.000023796 -0.000325561 0.000143932 5 6 -0.000132565 -0.000470403 0.000087631 6 6 -0.001638844 0.000759865 -0.000190281 7 1 0.000154708 0.000053167 -0.000015446 8 1 -0.000091671 -0.000105746 0.000158064 9 1 0.000087647 -0.000096149 0.000145467 10 1 -0.000247780 0.000131313 -0.000180309 11 1 -0.000155713 0.000056812 -0.000022973 12 1 0.000251162 0.000139310 -0.000189606 13 1 -0.000005035 -0.000024698 0.000003791 14 1 0.000005999 -0.000025385 0.000001334 15 1 0.000001559 -0.000036842 0.000009072 16 1 0.000000588 -0.000023763 0.000019319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641989 RMS 0.000401568 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061426117 at pt 71 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.16978 # 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 1.929601 -1.083909 0.192380 2 6 0 1.395891 -0.067045 -0.449086 3 6 0 0.790839 1.142208 0.223141 4 6 0 -0.789613 1.140704 0.227969 5 6 0 -1.396898 -0.064504 -0.449426 6 6 0 -1.929864 -1.083971 0.188545 7 1 0 2.332737 -1.932659 -0.326435 8 1 0 1.355932 -0.079779 -1.524405 9 1 0 -1.359626 -0.071847 -1.524883 10 1 0 -1.976484 -1.119226 1.261761 11 1 0 -2.335120 -1.929957 -0.333125 12 1 0 1.979032 -1.114226 1.265651 13 1 0 1.141693 2.040583 -0.272474 14 1 0 1.137621 1.185848 1.248291 15 1 0 -1.130268 1.175534 1.255504 16 1 0 -1.144988 2.042398 -0.258351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315423 0.000000 3 C 2.500665 1.510057 0.000000 4 C 3.513445 2.587179 1.580460 0.000000 5 C 3.537894 2.792790 2.587410 1.510029 0.000000 6 C 3.859467 3.535726 3.515579 2.500181 1.315436 7 H 1.073342 2.091228 3.483431 4.416106 4.173164 8 H 2.069958 1.076137 2.206015 3.027170 2.955315 9 H 3.846073 2.958080 3.025560 2.206283 1.076128 10 H 4.049977 3.925175 3.721678 2.754028 2.092013 11 H 4.379474 4.171850 4.418059 3.483157 2.091339 12 H 1.074837 2.092120 2.755018 3.718452 3.929415 13 H 3.255663 2.130237 1.084348 2.188645 3.302597 14 H 2.625639 2.125450 1.083096 2.181129 3.296879 15 H 3.949444 3.291065 2.181177 1.083091 2.124987 16 H 4.407953 3.307899 2.188515 1.084366 2.130494 6 7 8 9 10 6 C 0.000000 7 H 4.376670 0.000000 8 H 3.839148 2.412974 0.000000 9 H 2.070121 4.304932 2.715570 0.000000 10 H 1.074807 4.664056 4.466337 3.040214 0.000000 11 H 1.073343 4.667863 4.297229 2.413389 1.824711 12 H 4.054694 1.824741 3.040189 4.474402 3.955521 13 H 4.405660 4.148271 2.471672 3.505351 4.696945 14 H 3.960379 3.692310 3.055703 3.938088 3.874428 15 H 2.623570 4.914855 3.935085 3.055996 2.445821 16 H 3.254217 5.282071 3.515839 2.473904 3.605273 11 12 13 14 15 11 H 0.000000 12 H 4.672624 0.000000 13 H 5.277982 3.608294 0.000000 14 H 4.926363 2.449207 1.744510 0.000000 15 H 3.690459 3.861457 2.871381 2.267923 0.000000 16 H 4.147482 4.695354 2.286725 2.865999 1.744542 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): 5.0952215 2.5624399 1.9445865 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 220.9075036274 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= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000003 0.000178 -0.000034 Rot= 1.000000 0.000124 -0.000012 -0.000003 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=4723026. 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) = -231.681905021 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=4698975. 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= 4.10D-02 3.74D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-06 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.29D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.001451198 0.000727326 -0.000135631 2 6 0.000156036 -0.000481792 0.000107053 3 6 -0.000009330 -0.000277157 0.000056513 4 6 0.000020706 -0.000306490 0.000138389 5 6 -0.000172940 -0.000434542 0.000102149 6 6 -0.001447610 0.000704474 -0.000197097 7 1 0.000139724 0.000050092 -0.000013735 8 1 -0.000069730 -0.000097941 0.000149692 9 1 0.000064895 -0.000085243 0.000132132 10 1 -0.000209792 0.000117679 -0.000165166 11 1 -0.000140831 0.000055146 -0.000023294 12 1 0.000213727 0.000128302 -0.000178701 13 1 -0.000006068 -0.000023564 -0.000000487 14 1 0.000006123 -0.000019602 -0.000000851 15 1 0.000003566 -0.000034497 0.000009389 16 1 0.000000324 -0.000022191 0.000019645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451198 RMS 0.000361381 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 = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.063994225 at pt 71 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.46042 # 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 1.954144 -1.075940 0.191260 2 6 0 1.396538 -0.070958 -0.448683 3 6 0 0.790676 1.137777 0.223770 4 6 0 -0.789216 1.135721 0.230179 5 6 0 -1.397968 -0.067673 -0.449141 6 6 0 -1.954239 -1.076263 0.186303 7 1 0 2.359261 -1.923457 -0.328031 8 1 0 1.339274 -0.092400 -1.523043 9 1 0 -1.344512 -0.081839 -1.523805 10 1 0 -2.018887 -1.104050 1.258769 11 1 0 -2.362129 -1.920112 -0.336780 12 1 0 2.022783 -1.097039 1.263673 13 1 0 1.140590 2.035940 -0.273118 14 1 0 1.139073 1.182456 1.248332 15 1 0 -1.129478 1.168656 1.257908 16 1 0 -1.145202 2.038268 -0.254347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315462 0.000000 3 C 2.501052 1.510068 0.000000 4 C 3.524058 2.587363 1.579906 0.000000 5 C 3.558563 2.794508 2.587679 1.510038 0.000000 6 C 3.908386 3.555496 3.526746 2.500416 1.315477 7 H 1.073345 2.091206 3.483691 4.425277 4.192299 8 H 2.069844 1.076099 2.205822 3.018698 2.940471 9 H 3.848483 2.944378 3.016705 2.206188 1.076086 10 H 4.114042 3.955730 3.740408 2.754390 2.092026 11 H 4.429635 4.190402 4.427763 3.483334 2.091354 12 H 1.074814 2.092172 2.755701 3.736397 3.961674 13 H 3.249818 2.129637 1.084451 2.188116 3.301583 14 H 2.623374 2.125369 1.083099 2.181081 3.298608 15 H 3.960388 3.290874 2.181143 1.083093 2.124763 16 H 4.416197 3.308632 2.187944 1.084473 2.129982 6 7 8 9 10 6 C 0.000000 7 H 4.425897 0.000000 8 H 3.838890 2.412716 0.000000 9 H 2.070052 4.305737 2.683807 0.000000 10 H 1.074772 4.728376 4.476512 3.040134 0.000000 11 H 1.073346 4.721400 4.295129 2.413259 1.824706 12 H 4.120420 1.824748 3.040110 4.487687 4.041678 13 H 4.413031 4.143067 2.476210 3.496418 4.710468 14 H 3.974707 3.690593 3.057099 3.930824 3.898836 15 H 2.620731 4.924192 3.926663 3.057435 2.440541 16 H 3.247925 5.289797 3.510264 2.479133 3.595415 11 12 13 14 15 11 H 0.000000 12 H 4.739868 0.000000 13 H 5.284264 3.599382 0.000000 14 H 4.939324 2.444846 1.744491 0.000000 15 H 3.688218 3.882029 2.872182 2.268612 0.000000 16 H 4.142038 4.708573 2.285870 2.865025 1.744531 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): 5.1405405 2.5265476 1.9297017 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 220.6837517555 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000004 0.000195 -0.000039 Rot= 1.000000 0.000126 -0.000018 -0.000004 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=4723011. 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) = -231.682129133 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=4698954. 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= 4.09D-02 3.73D-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 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.84D-06 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.19D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.001265561 0.000678841 -0.000123338 2 6 0.000180987 -0.000460899 0.000118058 3 6 -0.000003383 -0.000248061 0.000029347 4 6 0.000018732 -0.000287594 0.000139620 5 6 -0.000202889 -0.000395408 0.000111166 6 6 -0.001261676 0.000646491 -0.000204627 7 1 0.000124174 0.000046319 -0.000011283 8 1 -0.000051579 -0.000091389 0.000143370 9 1 0.000045673 -0.000073990 0.000117902 10 1 -0.000175051 0.000103801 -0.000149161 11 1 -0.000125380 0.000053639 -0.000023869 12 1 0.000179639 0.000118425 -0.000169554 13 1 -0.000007440 -0.000022671 -0.000005419 14 1 0.000006796 -0.000013362 -0.000003983 15 1 0.000006093 -0.000033496 0.000010075 16 1 -0.000000257 -0.000020646 0.000021697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265561 RMS 0.000322583 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 = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067458701 at pt 71 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 = 0.29064 NET REACTION COORDINATE UP TO THIS POINT = 10.75106 # 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 1.978682 -1.067714 0.190357 2 6 0 1.397553 -0.075132 -0.448098 3 6 0 0.790598 1.133333 0.223895 4 6 0 -0.788767 1.130412 0.232791 5 6 0 -1.399650 -0.070668 -0.448746 6 6 0 -1.978513 -1.068450 0.183673 7 1 0 2.386036 -1.914090 -0.329052 8 1 0 1.323589 -0.105831 -1.521176 9 1 0 -1.331253 -0.091118 -1.522415 10 1 0 -2.059894 -1.089261 1.255122 11 1 0 -2.389666 -1.909730 -0.340997 12 1 0 2.065905 -1.079078 1.261550 13 1 0 1.139015 2.030990 -0.275179 14 1 0 1.141086 1.180092 1.247659 15 1 0 -1.127967 1.160809 1.260954 16 1 0 -1.145690 2.034134 -0.249092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315506 0.000000 3 C 2.501456 1.510086 0.000000 4 C 3.534450 2.587845 1.579393 0.000000 5 C 3.579900 2.797207 2.588291 1.510054 0.000000 6 C 3.957201 3.575421 3.537999 2.500580 1.315524 7 H 1.073347 2.091181 3.483958 4.434414 4.212356 8 H 2.069712 1.076062 2.205648 3.011104 2.927007 9 H 3.852661 2.932711 3.008510 2.206167 1.076040 10 H 4.176636 3.985393 3.758810 2.754609 2.092037 11 H 4.480378 4.209542 4.437726 3.483471 2.091385 12 H 1.074798 2.092247 2.756429 3.753578 3.994005 13 H 3.244030 2.128965 1.084554 2.187560 3.300289 14 H 2.621466 2.125312 1.083107 2.181000 3.301140 15 H 3.970361 3.290389 2.181086 1.083097 2.124481 16 H 4.424509 3.310089 2.187320 1.084582 2.129448 6 7 8 9 10 6 C 0.000000 7 H 4.475185 0.000000 8 H 3.838882 2.412416 0.000000 9 H 2.069990 4.308779 2.654883 0.000000 10 H 1.074737 4.791267 4.485858 3.040053 0.000000 11 H 1.073349 4.775718 4.293615 2.413158 1.824696 12 H 4.185600 1.824758 3.040033 4.501912 4.125817 13 H 4.419960 4.137827 2.480439 3.487286 4.723431 14 H 3.989975 3.689156 3.058325 3.924506 3.923811 15 H 2.617929 4.932680 3.918514 3.058723 2.435433 16 H 3.241436 5.297919 3.506421 2.484448 3.585251 11 12 13 14 15 11 H 0.000000 12 H 4.807312 0.000000 13 H 5.290103 3.590707 0.000000 14 H 4.953487 2.441174 1.744438 0.000000 15 H 3.685965 3.901015 2.873348 2.269175 0.000000 16 H 4.136422 4.721067 2.284856 2.863389 1.744491 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): 5.1879869 2.4909080 1.9146317 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 220.4566308572 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= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000007 0.000210 -0.000043 Rot= 1.000000 0.000128 -0.000028 -0.000007 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=4722958. 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) = -231.682326060 A.U. after 10 cycles NFock= 10 Conv=0.32D-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=4698896. 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= 4.08D-02 3.72D-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= 1.01D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-06 6.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-08 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.12D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.001086064 0.000632937 -0.000103039 2 6 0.000194143 -0.000445811 0.000125349 3 6 0.000003278 -0.000213869 -0.000004320 4 6 0.000018396 -0.000269827 0.000151165 5 6 -0.000223527 -0.000350877 0.000115325 6 6 -0.001082202 0.000584957 -0.000215719 7 1 0.000108308 0.000041502 -0.000007673 8 1 -0.000036904 -0.000086715 0.000141102 9 1 0.000029556 -0.000061802 0.000102224 10 1 -0.000143424 0.000089212 -0.000131923 11 1 -0.000109558 0.000052650 -0.000025015 12 1 0.000148743 0.000110260 -0.000164137 13 1 -0.000009687 -0.000022644 -0.000011665 14 1 0.000008165 -0.000005947 -0.000009220 15 1 0.000009753 -0.000034449 0.000010983 16 1 -0.000001103 -0.000019578 0.000026562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086064 RMS 0.000285568 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 = 0.000000159 at pt 13 Maximum DWI gradient std dev = 0.072405396 at pt 71 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 = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 11.04167 # 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 2.003122 -1.059201 0.189925 2 6 0 1.398763 -0.079736 -0.447319 3 6 0 0.790654 1.129032 0.223141 4 6 0 -0.788204 1.124671 0.236186 5 6 0 -1.401973 -0.073293 -0.448284 6 6 0 -2.002514 -1.060622 0.180422 7 1 0 2.412721 -1.904775 -0.329026 8 1 0 1.308383 -0.120695 -1.518762 9 1 0 -1.320092 -0.099028 -1.520846 10 1 0 -2.099086 -1.075385 1.250670 11 1 0 -2.417626 -1.898713 -0.346240 12 1 0 2.108621 -1.059896 1.259529 13 1 0 1.136648 2.025616 -0.279757 14 1 0 1.144193 1.179593 1.245690 15 1 0 -1.125194 1.151152 1.265194 16 1 0 -1.146757 2.030136 -0.241451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315553 0.000000 3 C 2.501907 1.510110 0.000000 4 C 3.544423 2.588552 1.578918 0.000000 5 C 3.601944 2.800744 2.589211 1.510076 0.000000 6 C 4.005648 3.595120 3.549394 2.500632 1.315575 7 H 1.073348 2.091140 3.484246 4.443301 4.233254 8 H 2.069557 1.076029 2.205467 3.004407 2.914482 9 H 3.859070 2.923185 3.000812 2.206243 1.075991 10 H 4.237163 4.013656 3.777018 2.754602 2.092032 11 H 4.531586 4.228915 4.447977 3.483545 2.091440 12 H 1.074794 2.092353 2.757270 3.769769 4.026696 13 H 3.238436 2.128213 1.084657 2.186997 3.298245 14 H 2.620037 2.125322 1.083122 2.180888 3.304880 15 H 3.978469 3.289095 2.181018 1.083106 2.124118 16 H 4.433038 3.312645 2.186641 1.084696 2.128927 6 7 8 9 10 6 C 0.000000 7 H 4.523984 0.000000 8 H 3.838324 2.412048 0.000000 9 H 2.069946 4.314516 2.628565 0.000000 10 H 1.074697 4.851776 4.493554 3.039968 0.000000 11 H 1.073353 4.830382 4.291771 2.413120 1.824680 12 H 4.250401 1.824775 3.039964 4.517723 4.207745 13 H 4.426168 4.132645 2.484206 3.477066 4.735861 14 H 4.006885 3.688118 3.059396 3.919349 3.950165 15 H 2.615026 4.939338 3.910282 3.059894 2.430255 16 H 3.234668 5.306701 3.505041 2.490027 3.574578 11 12 13 14 15 11 H 0.000000 12 H 4.875348 0.000000 13 H 5.295058 3.582529 0.000000 14 H 4.969584 2.438365 1.744362 0.000000 15 H 3.683582 3.917438 2.875324 2.269649 0.000000 16 H 4.130610 4.732729 2.283731 2.860676 1.744436 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): 5.2373506 2.4557886 1.8995181 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 220.2284426756 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000012 0.000222 -0.000047 Rot= 1.000000 0.000130 -0.000045 -0.000012 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=4722958. 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) = -231.682497655 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4698896. 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= 4.07D-02 3.78D-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= 1.01D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-06 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-15 1.16D-08. 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 0.000914455 0.000592030 -0.000069783 2 6 0.000195682 -0.000440567 0.000129885 3 6 0.000011747 -0.000170991 -0.000051312 4 6 0.000020555 -0.000254913 0.000180471 5 6 -0.000236964 -0.000295064 0.000114568 6 6 -0.000911350 0.000516751 -0.000235150 7 1 0.000092434 0.000035162 -0.000001926 8 1 -0.000025305 -0.000084856 0.000146024 9 1 0.000016002 -0.000047200 0.000083045 10 1 -0.000114787 0.000072695 -0.000111522 11 1 -0.000093541 0.000053139 -0.000027190 12 1 0.000120791 0.000104671 -0.000165283 13 1 -0.000014227 -0.000025423 -0.000019982 14 1 0.000010151 0.000003869 -0.000019725 15 1 0.000016101 -0.000038741 0.000010968 16 1 -0.000001743 -0.000020562 0.000036913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914455 RMS 0.000251242 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 = 0.000000154 at pt 13 Maximum DWI gradient std dev = 0.079651272 at pt 95 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 11.33220 # 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 2.027157 -1.050392 0.190484 2 6 0 1.399871 -0.085087 -0.446299 3 6 0 0.790943 1.125210 0.220725 4 6 0 -0.787390 1.118306 0.241118 5 6 0 -1.405052 -0.075121 -0.447833 6 6 0 -2.025777 -1.053021 0.176091 7 1 0 2.438576 -1.895999 -0.326976 8 1 0 1.292920 -0.138138 -1.515661 9 1 0 -1.311787 -0.104118 -1.519329 10 1 0 -2.135288 -1.063632 1.245092 11 1 0 -2.445747 -1.886901 -0.353412 12 1 0 2.151055 -1.038730 1.258065 13 1 0 1.132820 2.019594 -0.289103 14 1 0 1.149441 1.182704 1.241216 15 1 0 -1.120036 1.138033 1.271715 16 1 0 -1.148996 2.026567 -0.229147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315597 0.000000 3 C 2.502476 1.510143 0.000000 4 C 3.553518 2.589364 1.578480 0.000000 5 C 3.624729 2.804940 2.590397 1.510108 0.000000 6 C 4.052961 3.613769 3.560982 2.500498 1.315625 7 H 1.073351 2.091064 3.484591 4.451474 4.254841 8 H 2.069358 1.076005 2.205235 2.998769 2.902288 9 H 3.868778 2.916306 2.993411 2.206464 1.075938 10 H 4.293987 4.039270 3.795153 2.754205 2.091983 11 H 4.582842 4.247816 4.458543 3.483516 2.091532 12 H 1.074810 2.092504 2.758372 3.784369 4.060114 13 H 3.233366 2.127371 1.084770 2.186472 3.294513 14 H 2.619378 2.125492 1.083156 2.180747 3.310656 15 H 3.982849 3.285958 2.180960 1.083131 2.123634 16 H 4.442040 3.317071 2.185908 1.084826 2.128493 6 7 8 9 10 6 C 0.000000 7 H 4.571011 0.000000 8 H 3.835725 2.411550 0.000000 9 H 2.069938 4.324091 2.604932 0.000000 10 H 1.074648 4.907592 4.497878 3.039875 0.000000 11 H 1.073361 4.884402 4.287963 2.413201 1.824657 12 H 4.314719 1.824811 3.039904 4.536374 4.286435 13 H 4.431038 4.127748 2.487143 3.464060 4.747690 14 H 4.026781 3.687751 3.060323 3.915885 3.979382 15 H 2.611795 4.942153 3.901337 3.060985 2.424618 16 H 3.227511 5.316650 3.507708 2.496175 3.563072 11 12 13 14 15 11 H 0.000000 12 H 4.944375 0.000000 13 H 5.298205 3.575455 0.000000 14 H 4.989056 2.436860 1.744287 0.000000 15 H 3.680866 3.929188 2.879003 2.270121 0.000000 16 H 4.124590 4.743225 2.282614 2.856026 1.744397 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): 5.2878605 2.4217983 1.8846644 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 220.0039220330 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= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_alter_IRCv2.chk" B after Tr= 0.000021 0.000228 -0.000051 Rot= 1.000000 0.000130 -0.000079 -0.000021 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=4722876. 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) = -231.682647246 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4698794. 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= 4.06D-02 3.68D-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= 1.01D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-06 6.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-08 4.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-15 1.15D-08. 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 0.000755875 0.000558941 -0.000012261 2 6 0.000183488 -0.000450669 0.000131655 3 6 0.000024579 -0.000110271 -0.000124246 4 6 0.000026654 -0.000244480 0.000243960 5 6 -0.000245329 -0.000213859 0.000106812 6 6 -0.000754753 0.000434063 -0.000271035 7 1 0.000076810 0.000026866 0.000008470 8 1 -0.000016730 -0.000087247 0.000164071 9 1 0.000004604 -0.000026857 0.000056855 10 1 -0.000089414 0.000051586 -0.000084365 11 1 -0.000077357 0.000057416 -0.000030740 12 1 0.000095881 0.000103029 -0.000177874 13 1 -0.000025309 -0.000037679 -0.000030047 14 1 0.000011266 0.000018115 -0.000045263 15 1 0.000029463 -0.000049401 0.000004258 16 1 0.000000272 -0.000029554 0.000059751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755875 RMS 0.000222356 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 = 0.000000162 at pt 9 Maximum DWI gradient std dev = 0.090803268 at pt 190 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 = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 11.62234 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29067 3 -0.00423 0.58125 4 -0.00886 0.87182 5 -0.01442 1.16238 6 -0.02045 1.45294 7 -0.02658 1.74350 8 -0.03257 2.03406 9 -0.03821 2.32461 10 -0.04335 2.61513 11 -0.04789 2.90555 12 -0.05183 3.19585 13 -0.05519 3.48607 14 -0.05809 3.77636 15 -0.06060 4.06679 16 -0.06280 4.35732 17 -0.06473 4.64791 18 -0.06643 4.93853 19 -0.06792 5.22916 20 -0.06923 5.51980 21 -0.07039 5.81042 22 -0.07141 6.10104 23 -0.07231 6.39163 24 -0.07312 6.68221 25 -0.07384 6.97280 26 -0.07450 7.26339 27 -0.07511 7.55399 28 -0.07567 7.84462 29 -0.07619 8.13525 30 -0.07667 8.42590 31 -0.07712 8.71655 32 -0.07753 9.00720 33 -0.07791 9.29785 34 -0.07825 9.58850 35 -0.07857 9.87914 36 -0.07885 10.16978 37 -0.07910 10.46042 38 -0.07933 10.75106 39 -0.07952 11.04167 40 -0.07970 11.33220 41 -0.07984 11.62234 -------------------------------------------------------------------------- Total number of points: 40 Total number of gradient calculations: 41 Total number of Hessian calculations: 41 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 2.027157 -1.050392 0.190484 2 6 0 1.399871 -0.085087 -0.446299 3 6 0 0.790943 1.125210 0.220725 4 6 0 -0.787390 1.118306 0.241118 5 6 0 -1.405052 -0.075121 -0.447833 6 6 0 -2.025777 -1.053021 0.176091 7 1 0 2.438576 -1.895999 -0.326976 8 1 0 1.292920 -0.138138 -1.515661 9 1 0 -1.311787 -0.104118 -1.519329 10 1 0 -2.135288 -1.063632 1.245092 11 1 0 -2.445747 -1.886901 -0.353412 12 1 0 2.151055 -1.038730 1.258065 13 1 0 1.132820 2.019594 -0.289103 14 1 0 1.149441 1.182704 1.241216 15 1 0 -1.120036 1.138033 1.271715 16 1 0 -1.148996 2.026567 -0.229147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315597 0.000000 3 C 2.502476 1.510143 0.000000 4 C 3.553518 2.589364 1.578480 0.000000 5 C 3.624729 2.804940 2.590397 1.510108 0.000000 6 C 4.052961 3.613769 3.560982 2.500498 1.315625 7 H 1.073351 2.091064 3.484591 4.451474 4.254841 8 H 2.069358 1.076005 2.205235 2.998769 2.902288 9 H 3.868778 2.916306 2.993411 2.206464 1.075938 10 H 4.293987 4.039270 3.795153 2.754205 2.091983 11 H 4.582842 4.247816 4.458543 3.483516 2.091532 12 H 1.074810 2.092504 2.758372 3.784369 4.060114 13 H 3.233366 2.127371 1.084770 2.186472 3.294513 14 H 2.619378 2.125492 1.083156 2.180747 3.310656 15 H 3.982849 3.285958 2.180960 1.083131 2.123634 16 H 4.442040 3.317071 2.185908 1.084826 2.128493 6 7 8 9 10 6 C 0.000000 7 H 4.571011 0.000000 8 H 3.835725 2.411550 0.000000 9 H 2.069938 4.324091 2.604932 0.000000 10 H 1.074648 4.907592 4.497878 3.039875 0.000000 11 H 1.073361 4.884402 4.287963 2.413201 1.824657 12 H 4.314719 1.824811 3.039904 4.536374 4.286435 13 H 4.431038 4.127748 2.487143 3.464060 4.747690 14 H 4.026781 3.687751 3.060323 3.915885 3.979382 15 H 2.611795 4.942153 3.901337 3.060985 2.424618 16 H 3.227511 5.316650 3.507708 2.496175 3.563072 11 12 13 14 15 11 H 0.000000 12 H 4.944375 0.000000 13 H 5.298205 3.575455 0.000000 14 H 4.989056 2.436860 1.744287 0.000000 15 H 3.680866 3.929188 2.879003 2.270121 0.000000 16 H 4.124590 4.743225 2.282614 2.856026 1.744397 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): 5.2878605 2.4217983 1.8846644 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16955 -11.16888 -11.16851 -11.16809 -11.15339 Alpha occ. eigenvalues -- -11.15326 -1.09497 -1.04653 -0.97280 -0.86752 Alpha occ. eigenvalues -- -0.77280 -0.73291 -0.66007 -0.62320 -0.60819 Alpha occ. eigenvalues -- -0.57997 -0.56068 -0.52666 -0.49271 -0.48022 Alpha occ. eigenvalues -- -0.45644 -0.36022 -0.35420 Alpha virt. eigenvalues -- 0.18100 0.20755 0.27281 0.27828 0.31444 Alpha virt. eigenvalues -- 0.31500 0.33274 0.33566 0.35690 0.37939 Alpha virt. eigenvalues -- 0.40971 0.43086 0.46073 0.46722 0.58110 Alpha virt. eigenvalues -- 0.58857 0.63274 0.83853 0.92558 0.94087 Alpha virt. eigenvalues -- 0.94954 0.98190 1.01074 1.03074 1.07964 Alpha virt. eigenvalues -- 1.08716 1.09937 1.10082 1.12256 1.13624 Alpha virt. eigenvalues -- 1.16530 1.20281 1.26545 1.30900 1.32946 Alpha virt. eigenvalues -- 1.34894 1.35615 1.37659 1.39604 1.41908 Alpha virt. eigenvalues -- 1.42417 1.46255 1.59419 1.68474 1.70228 Alpha virt. eigenvalues -- 1.77160 1.93409 1.95144 2.14747 2.29015 Alpha virt. eigenvalues -- 2.65335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187532 0.547883 -0.081423 0.000995 0.000016 -0.000328 2 C 0.547883 5.269662 0.274352 -0.068045 -0.019681 0.000166 3 C -0.081423 0.274352 5.450889 0.219328 -0.067722 0.000908 4 C 0.000995 -0.068045 0.219328 5.449705 0.274740 -0.081761 5 C 0.000016 -0.019681 -0.067722 0.274740 5.270704 0.547984 6 C -0.000328 0.000166 0.000908 -0.081761 0.547984 5.186897 7 H 0.396103 -0.051006 0.002674 -0.000074 0.000026 0.000013 8 H -0.041155 0.400026 -0.040436 0.000377 0.000277 -0.000008 9 H -0.000012 0.000160 0.000437 -0.040272 0.399891 -0.041023 10 H -0.000016 0.000047 0.000019 -0.001852 -0.055101 0.400325 11 H 0.000013 0.000029 -0.000074 0.002689 -0.050998 0.395998 12 H 0.400263 -0.055064 -0.001832 0.000017 0.000045 -0.000016 13 H 0.001642 -0.048849 0.387493 -0.044422 0.002735 -0.000027 14 H 0.000962 -0.050747 0.393934 -0.038903 0.002776 0.000008 15 H 0.000031 0.002690 -0.039092 0.394184 -0.051197 0.001026 16 H -0.000028 0.002870 -0.044400 0.387180 -0.048822 0.001580 7 8 9 10 11 12 1 C 0.396103 -0.041155 -0.000012 -0.000016 0.000013 0.400263 2 C -0.051006 0.400026 0.000160 0.000047 0.000029 -0.055064 3 C 0.002674 -0.040436 0.000437 0.000019 -0.000074 -0.001832 4 C -0.000074 0.000377 -0.040272 -0.001852 0.002689 0.000017 5 C 0.000026 0.000277 0.399891 -0.055101 -0.050998 0.000045 6 C 0.000013 -0.000008 -0.041023 0.400325 0.395998 -0.000016 7 H 0.468389 -0.002105 -0.000002 0.000000 0.000000 -0.021880 8 H -0.002105 0.460458 0.000742 0.000002 -0.000002 0.002328 9 H -0.000002 0.000742 0.460397 0.002324 -0.002081 0.000001 10 H 0.000000 0.000002 0.002324 0.471475 -0.021869 0.000001 11 H 0.000000 -0.000002 -0.002081 -0.021869 0.468478 0.000000 12 H -0.021880 0.002328 0.000001 0.000001 0.000000 0.471839 13 H -0.000064 -0.001038 0.000053 -0.000001 0.000001 0.000052 14 H 0.000058 0.002233 -0.000015 -0.000006 0.000001 0.002350 15 H 0.000001 -0.000014 0.002238 0.002398 0.000063 -0.000006 16 H 0.000001 0.000035 -0.000974 0.000055 -0.000064 -0.000001 13 14 15 16 1 C 0.001642 0.000962 0.000031 -0.000028 2 C -0.048849 -0.050747 0.002690 0.002870 3 C 0.387493 0.393934 -0.039092 -0.044400 4 C -0.044422 -0.038903 0.394184 0.387180 5 C 0.002735 0.002776 -0.051197 -0.048822 6 C -0.000027 0.000008 0.001026 0.001580 7 H -0.000064 0.000058 0.000001 0.000001 8 H -0.001038 0.002233 -0.000014 0.000035 9 H 0.000053 -0.000015 0.002238 -0.000974 10 H -0.000001 -0.000006 0.002398 0.000055 11 H 0.000001 0.000001 0.000063 -0.000064 12 H 0.000052 0.002350 -0.000006 -0.000001 13 H 0.507315 -0.024069 0.001955 -0.003427 14 H -0.024069 0.491202 -0.004532 0.001839 15 H 0.001955 -0.004532 0.491738 -0.024054 16 H -0.003427 0.001839 -0.024054 0.507217 Mulliken charges: 1 1 C -0.412479 2 C -0.204493 3 C -0.455055 4 C -0.453885 5 C -0.205674 6 C -0.411741 7 H 0.207868 8 H 0.218279 9 H 0.218136 10 H 0.202200 11 H 0.207817 12 H 0.201904 13 H 0.220650 14 H 0.222907 15 H 0.222572 16 H 0.220992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002707 2 C 0.013787 3 C -0.011498 4 C -0.010320 5 C 0.012463 6 C -0.001724 APT charges: 1 1 C -0.896015 2 C -0.445624 3 C -0.974381 4 C -0.967809 5 C -0.449505 6 C -0.895326 7 H 0.576045 8 H 0.410455 9 H 0.412706 10 H 0.407657 11 H 0.577731 12 H 0.410428 13 H 0.488055 14 H 0.429939 15 H 0.425052 16 H 0.490592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090457 2 C -0.035169 3 C -0.056386 4 C -0.052165 5 C -0.036800 6 C 0.090062 Electronic spatial extent (au): = 706.0243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0049 Y= 0.3366 Z= -0.0543 Tot= 0.3410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1829 YY= -37.9743 ZZ= -36.2345 XY= 0.0114 XZ= 0.0547 YZ= 0.0470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3857 YY= 0.8230 ZZ= 2.5627 XY= 0.0114 XZ= 0.0547 YZ= 0.0470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0164 YYY= -0.2836 ZZZ= -0.5546 XYY= -0.0239 XXY= -6.6887 XXZ= 1.9309 XZZ= -0.0067 YZZ= -0.8099 YYZ= -1.7932 XYZ= 0.0272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -651.8630 YYYY= -270.6095 ZZZZ= -93.5566 XXXY= 0.0775 XXXZ= 0.0768 YYYX= -0.2427 YYYZ= -5.1283 ZZZX= -0.3273 ZZZY= -5.0681 XXYY= -131.0154 XXZZ= -110.1495 YYZZ= -62.4445 XXYZ= -1.0357 YYXZ= -0.1556 ZZXY= 0.1201 N-N= 2.200039220330D+02 E-N=-9.783000741876D+02 KE= 2.312704875072D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.301 0.033 53.750 0.263 -7.426 49.498 This type of calculation cannot be archived. LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 17:26:44 2016.